From 6e88dc6393a510a445836fcb49543035ca0a5ea5 Mon Sep 17 00:00:00 2001 From: sheenam1509 Date: Thu, 19 Oct 2023 15:00:19 -0400 Subject: [PATCH] input- complexes --- atm/cdk8/001.prep/ligands/13/ligand.sdf | 109 - .../001.prep/ligands/13/ligand_backup.sdf | 109 - atm/cdk8/001.prep/ligands/14/ligand.sdf | 81 - .../001.prep/ligands/14/ligand_backup.sdf | 81 - atm/cdk8/001.prep/ligands/15/ligand.sdf | 100 - .../001.prep/ligands/15/ligand_backup.sdf | 100 - atm/cdk8/001.prep/ligands/16/ligand.sdf | 90 - .../001.prep/ligands/16/ligand_backup.sdf | 90 - atm/cdk8/001.prep/ligands/17/ligand.sdf | 97 - .../001.prep/ligands/17/ligand_backup.sdf | 97 - atm/cdk8/001.prep/ligands/18/ligand.sdf | 97 - .../001.prep/ligands/18/ligand_backup.sdf | 97 - atm/cdk8/001.prep/ligands/19/ligand.sdf | 105 - .../001.prep/ligands/19/ligand_backup.sdf | 105 - atm/cdk8/001.prep/ligands/20/ligand.sdf | 125 - .../001.prep/ligands/20/ligand_backup.sdf | 125 - atm/cdk8/001.prep/ligands/21/ligand.sdf | 112 - .../001.prep/ligands/21/ligand_backup.sdf | 112 - atm/cdk8/001.prep/ligands/22/ligand.sdf | 112 - .../001.prep/ligands/22/ligand_backup.sdf | 112 - atm/cdk8/001.prep/ligands/23/ligand.sdf | 114 - .../001.prep/ligands/23/ligand_backup.sdf | 114 - atm/cdk8/001.prep/ligands/24/ligand.sdf | 105 - .../001.prep/ligands/24/ligand_backup.sdf | 105 - atm/cdk8/001.prep/ligands/25/ligand.sdf | 107 - .../001.prep/ligands/25/ligand_backup.sdf | 107 - atm/cdk8/001.prep/ligands/26/ligand.sdf | 114 - .../001.prep/ligands/26/ligand_backup.sdf | 114 - atm/cdk8/001.prep/ligands/27/ligand.sdf | 121 - .../001.prep/ligands/27/ligand_backup.sdf | 121 - atm/cdk8/001.prep/ligands/28/ligand.sdf | 118 - .../001.prep/ligands/28/ligand_backup.sdf | 118 - atm/cdk8/001.prep/ligands/29/ligand.sdf | 116 - .../001.prep/ligands/29/ligand_backup.sdf | 116 - atm/cdk8/001.prep/ligands/30/ligand.sdf | 122 - .../001.prep/ligands/30/ligand_backup.sdf | 122 - atm/cdk8/001.prep/ligands/31/ligand.sdf | 122 - .../001.prep/ligands/31/ligand_backup.sdf | 122 - atm/cdk8/001.prep/ligands/32/ligand.sdf | 99 - .../001.prep/ligands/32/ligand_backup.sdf | 99 - atm/cdk8/001.prep/ligands/33/ligand.sdf | 114 - .../001.prep/ligands/33/ligand_backup.sdf | 114 - atm/cdk8/001.prep/ligands/34/ligand.sdf | 114 - .../001.prep/ligands/34/ligand_backup.sdf | 114 - atm/cdk8/001.prep/ligands/35/ligand.sdf | 116 - .../001.prep/ligands/35/ligand_backup.sdf | 116 - atm/cdk8/001.prep/ligands/36/ligand.sdf | 122 - .../001.prep/ligands/36/ligand_backup.sdf | 122 - atm/cdk8/001.prep/ligands/37/ligand.sdf | 120 - .../001.prep/ligands/37/ligand_backup.sdf | 120 - atm/cdk8/001.prep/ligands/38/ligand.sdf | 120 - .../001.prep/ligands/38/ligand_backup.sdf | 120 - atm/cdk8/001.prep/ligands/39/ligand.sdf | 122 - .../001.prep/ligands/39/ligand_backup.sdf | 122 - atm/cdk8/001.prep/ligands/40/ligand.sdf | 124 - .../001.prep/ligands/40/ligand_backup.sdf | 124 - atm/cdk8/001.prep/ligands/41/ligand.sdf | 126 - .../001.prep/ligands/41/ligand_backup.sdf | 126 - atm/cdk8/001.prep/ligands/42/ligand.sdf | 114 - .../001.prep/ligands/42/ligand_backup.sdf | 114 - atm/cdk8/001.prep/ligands/43/ligand.sdf | 112 - .../001.prep/ligands/43/ligand_backup.sdf | 112 - atm/cdk8/001.prep/ligands/44/ligand.sdf | 108 - .../001.prep/ligands/44/ligand_backup.sdf | 108 - atm/cdk8/001.prep/ligands/45/ligand.sdf | 114 - .../001.prep/ligands/45/ligand_backup.sdf | 114 - .../proteins/cdk8/5hnb-chainA-prepared.pdb | 6501 ----------------- atm/cdk8/001.prep/proteins/cdk8/protein.pdb | 6227 ---------------- .../eric.chen20221010T103445_2.log | 846 --- atm/cdk8/002_ffengine/ffengine.debug | 1250 ---- atm/cdk8/002_ffengine/ffengine.info | 628 -- atm/cdk8/002_ffengine/ffengine_config.yaml | 30 - atm/cdk8/002_ffengine/forcefield/13/L1.frcmod | 397 - atm/cdk8/002_ffengine/forcefield/13/L1.mol2 | 106 - atm/cdk8/002_ffengine/forcefield/13/L2.frcmod | 397 - atm/cdk8/002_ffengine/forcefield/13/L2.mol2 | 106 - .../002_ffengine/forcefield/13/leaprc_header | 50 - atm/cdk8/002_ffengine/forcefield/13/ligand.ac | 99 - .../002_ffengine/forcefield/13/ligand.stxff | 144 - .../002_ffengine/forcefield/13/vacuum.frcmod | 397 - .../002_ffengine/forcefield/13/vacuum.mol2 | 106 - .../002_ffengine/forcefield/13/vacuum.stxff | 4 - .../forcefield/13/vacuum_gaff.frcmod | 397 - .../forcefield/13/vacuum_stxat.mol2 | 106 - .../forcefield/13/vacuum_sybyl.mol2 | 106 - atm/cdk8/002_ffengine/forcefield/14/L1.frcmod | 1 - atm/cdk8/002_ffengine/forcefield/14/L1.mol2 | 1 - atm/cdk8/002_ffengine/forcefield/14/L2.frcmod | 270 - atm/cdk8/002_ffengine/forcefield/14/L2.mol2 | 78 - .../002_ffengine/forcefield/14/leaprc_header | 37 - atm/cdk8/002_ffengine/forcefield/14/ligand.ac | 71 - .../002_ffengine/forcefield/14/ligand.stxff | 111 - .../002_ffengine/forcefield/14/vacuum.frcmod | 270 - .../002_ffengine/forcefield/14/vacuum.mol2 | 78 - .../002_ffengine/forcefield/14/vacuum.stxff | 4 - .../forcefield/14/vacuum_gaff.frcmod | 270 - .../forcefield/14/vacuum_stxat.mol2 | 78 - .../forcefield/14/vacuum_sybyl.mol2 | 78 - atm/cdk8/002_ffengine/forcefield/15/L1.frcmod | 1 - atm/cdk8/002_ffengine/forcefield/15/L1.mol2 | 1 - atm/cdk8/002_ffengine/forcefield/15/L2.frcmod | 331 - atm/cdk8/002_ffengine/forcefield/15/L2.mol2 | 97 - .../002_ffengine/forcefield/15/leaprc_header | 46 - atm/cdk8/002_ffengine/forcefield/15/ligand.ac | 90 - .../002_ffengine/forcefield/15/ligand.stxff | 124 - .../002_ffengine/forcefield/15/vacuum.frcmod | 331 - .../002_ffengine/forcefield/15/vacuum.mol2 | 97 - .../002_ffengine/forcefield/15/vacuum.stxff | 4 - .../forcefield/15/vacuum_gaff.frcmod | 331 - .../forcefield/15/vacuum_stxat.mol2 | 97 - .../forcefield/15/vacuum_sybyl.mol2 | 97 - atm/cdk8/002_ffengine/forcefield/16/L1.frcmod | 304 - atm/cdk8/002_ffengine/forcefield/16/L1.mol2 | 87 - atm/cdk8/002_ffengine/forcefield/16/L2.frcmod | 304 - atm/cdk8/002_ffengine/forcefield/16/L2.mol2 | 87 - .../002_ffengine/forcefield/16/leaprc_header | 41 - atm/cdk8/002_ffengine/forcefield/16/ligand.ac | 80 - .../002_ffengine/forcefield/16/ligand.stxff | 112 - .../002_ffengine/forcefield/16/vacuum.frcmod | 304 - .../002_ffengine/forcefield/16/vacuum.mol2 | 87 - .../002_ffengine/forcefield/16/vacuum.stxff | 4 - .../forcefield/16/vacuum_gaff.frcmod | 304 - .../forcefield/16/vacuum_stxat.mol2 | 87 - .../forcefield/16/vacuum_sybyl.mol2 | 87 - atm/cdk8/002_ffengine/forcefield/17/L1.frcmod | 335 - atm/cdk8/002_ffengine/forcefield/17/L1.mol2 | 94 - .../002_ffengine/forcefield/17/leaprc_header | 44 - atm/cdk8/002_ffengine/forcefield/17/ligand.ac | 87 - .../002_ffengine/forcefield/17/ligand.stxff | 145 - .../002_ffengine/forcefield/17/vacuum.frcmod | 335 - .../002_ffengine/forcefield/17/vacuum.mol2 | 94 - .../002_ffengine/forcefield/17/vacuum.stxff | 4 - .../forcefield/17/vacuum_gaff.frcmod | 335 - .../forcefield/17/vacuum_stxat.mol2 | 94 - .../forcefield/17/vacuum_sybyl.mol2 | 94 - atm/cdk8/002_ffengine/forcefield/18/L1.frcmod | 335 - atm/cdk8/002_ffengine/forcefield/18/L1.mol2 | 94 - atm/cdk8/002_ffengine/forcefield/18/L2.frcmod | 335 - atm/cdk8/002_ffengine/forcefield/18/L2.mol2 | 94 - .../002_ffengine/forcefield/18/leaprc_header | 44 - atm/cdk8/002_ffengine/forcefield/18/ligand.ac | 87 - .../002_ffengine/forcefield/18/ligand.stxff | 128 - .../002_ffengine/forcefield/18/vacuum.frcmod | 335 - .../002_ffengine/forcefield/18/vacuum.mol2 | 94 - .../002_ffengine/forcefield/18/vacuum.stxff | 4 - .../forcefield/18/vacuum_gaff.frcmod | 335 - .../forcefield/18/vacuum_stxat.mol2 | 94 - .../forcefield/18/vacuum_sybyl.mol2 | 94 - atm/cdk8/002_ffengine/forcefield/19/L1.frcmod | 363 - atm/cdk8/002_ffengine/forcefield/19/L1.mol2 | 102 - atm/cdk8/002_ffengine/forcefield/19/L2.frcmod | 363 - atm/cdk8/002_ffengine/forcefield/19/L2.mol2 | 102 - .../002_ffengine/forcefield/19/leaprc_header | 48 - atm/cdk8/002_ffengine/forcefield/19/ligand.ac | 95 - .../002_ffengine/forcefield/19/ligand.stxff | 157 - .../002_ffengine/forcefield/19/vacuum.frcmod | 363 - .../002_ffengine/forcefield/19/vacuum.mol2 | 102 - .../002_ffengine/forcefield/19/vacuum.stxff | 4 - .../forcefield/19/vacuum_gaff.frcmod | 363 - .../forcefield/19/vacuum_stxat.mol2 | 102 - .../forcefield/19/vacuum_sybyl.mol2 | 102 - atm/cdk8/002_ffengine/forcefield/20/L1.frcmod | 448 -- atm/cdk8/002_ffengine/forcefield/20/L1.mol2 | 122 - atm/cdk8/002_ffengine/forcefield/20/L2.frcmod | 448 -- atm/cdk8/002_ffengine/forcefield/20/L2.mol2 | 122 - .../002_ffengine/forcefield/20/leaprc_header | 58 - atm/cdk8/002_ffengine/forcefield/20/ligand.ac | 115 - .../002_ffengine/forcefield/20/ligand.stxff | 177 - .../002_ffengine/forcefield/20/vacuum.frcmod | 448 -- .../002_ffengine/forcefield/20/vacuum.mol2 | 122 - .../002_ffengine/forcefield/20/vacuum.stxff | 4 - .../forcefield/20/vacuum_gaff.frcmod | 448 -- .../forcefield/20/vacuum_stxat.mol2 | 122 - .../forcefield/20/vacuum_sybyl.mol2 | 122 - atm/cdk8/002_ffengine/forcefield/21/L1.frcmod | 394 - atm/cdk8/002_ffengine/forcefield/21/L1.mol2 | 109 - atm/cdk8/002_ffengine/forcefield/21/L2.frcmod | 394 - atm/cdk8/002_ffengine/forcefield/21/L2.mol2 | 109 - .../002_ffengine/forcefield/21/leaprc_header | 51 - atm/cdk8/002_ffengine/forcefield/21/ligand.ac | 102 - .../002_ffengine/forcefield/21/ligand.stxff | 156 - .../002_ffengine/forcefield/21/vacuum.frcmod | 394 - .../002_ffengine/forcefield/21/vacuum.mol2 | 109 - .../002_ffengine/forcefield/21/vacuum.stxff | 4 - .../forcefield/21/vacuum_gaff.frcmod | 394 - .../forcefield/21/vacuum_stxat.mol2 | 109 - .../forcefield/21/vacuum_sybyl.mol2 | 109 - atm/cdk8/002_ffengine/forcefield/22/L1.frcmod | 394 - atm/cdk8/002_ffengine/forcefield/22/L1.mol2 | 109 - .../002_ffengine/forcefield/22/leaprc_header | 51 - atm/cdk8/002_ffengine/forcefield/22/ligand.ac | 102 - .../002_ffengine/forcefield/22/ligand.stxff | 162 - .../002_ffengine/forcefield/22/vacuum.frcmod | 394 - .../002_ffengine/forcefield/22/vacuum.mol2 | 109 - .../002_ffengine/forcefield/22/vacuum.stxff | 4 - .../forcefield/22/vacuum_gaff.frcmod | 394 - .../forcefield/22/vacuum_stxat.mol2 | 109 - .../forcefield/22/vacuum_sybyl.mol2 | 109 - atm/cdk8/002_ffengine/forcefield/23/L1.frcmod | 400 - atm/cdk8/002_ffengine/forcefield/23/L1.mol2 | 111 - atm/cdk8/002_ffengine/forcefield/23/L2.frcmod | 400 - atm/cdk8/002_ffengine/forcefield/23/L2.mol2 | 111 - .../002_ffengine/forcefield/23/leaprc_header | 52 - atm/cdk8/002_ffengine/forcefield/23/ligand.ac | 104 - .../002_ffengine/forcefield/23/ligand.stxff | 180 - .../002_ffengine/forcefield/23/vacuum.frcmod | 400 - .../002_ffengine/forcefield/23/vacuum.mol2 | 111 - .../002_ffengine/forcefield/23/vacuum.stxff | 4 - .../forcefield/23/vacuum_gaff.frcmod | 400 - .../forcefield/23/vacuum_stxat.mol2 | 111 - .../forcefield/23/vacuum_sybyl.mol2 | 111 - atm/cdk8/002_ffengine/forcefield/24/L1.frcmod | 367 - atm/cdk8/002_ffengine/forcefield/24/L1.mol2 | 102 - .../002_ffengine/forcefield/24/leaprc_header | 48 - atm/cdk8/002_ffengine/forcefield/24/ligand.ac | 95 - .../002_ffengine/forcefield/24/ligand.stxff | 157 - .../002_ffengine/forcefield/24/vacuum.frcmod | 367 - .../002_ffengine/forcefield/24/vacuum.mol2 | 102 - .../002_ffengine/forcefield/24/vacuum.stxff | 4 - .../forcefield/24/vacuum_gaff.frcmod | 367 - .../forcefield/24/vacuum_stxat.mol2 | 102 - .../forcefield/24/vacuum_sybyl.mol2 | 102 - atm/cdk8/002_ffengine/forcefield/25/L1.frcmod | 1 - atm/cdk8/002_ffengine/forcefield/25/L1.mol2 | 1 - atm/cdk8/002_ffengine/forcefield/25/L2.frcmod | 372 - atm/cdk8/002_ffengine/forcefield/25/L2.mol2 | 104 - .../002_ffengine/forcefield/25/leaprc_header | 49 - atm/cdk8/002_ffengine/forcefield/25/ligand.ac | 97 - .../002_ffengine/forcefield/25/ligand.stxff | 157 - .../002_ffengine/forcefield/25/vacuum.frcmod | 372 - .../002_ffengine/forcefield/25/vacuum.mol2 | 104 - .../002_ffengine/forcefield/25/vacuum.stxff | 4 - .../forcefield/25/vacuum_gaff.frcmod | 372 - .../forcefield/25/vacuum_stxat.mol2 | 104 - .../forcefield/25/vacuum_sybyl.mol2 | 104 - atm/cdk8/002_ffengine/forcefield/26/L1.frcmod | 1 - atm/cdk8/002_ffengine/forcefield/26/L1.mol2 | 1 - atm/cdk8/002_ffengine/forcefield/26/L2.frcmod | 419 -- atm/cdk8/002_ffengine/forcefield/26/L2.mol2 | 111 - .../002_ffengine/forcefield/26/leaprc_header | 52 - atm/cdk8/002_ffengine/forcefield/26/ligand.ac | 104 - .../002_ffengine/forcefield/26/ligand.stxff | 178 - .../002_ffengine/forcefield/26/vacuum.frcmod | 419 -- .../002_ffengine/forcefield/26/vacuum.mol2 | 111 - .../002_ffengine/forcefield/26/vacuum.stxff | 4 - .../forcefield/26/vacuum_gaff.frcmod | 419 -- .../forcefield/26/vacuum_stxat.mol2 | 111 - .../forcefield/26/vacuum_sybyl.mol2 | 111 - atm/cdk8/002_ffengine/forcefield/27/L1.frcmod | 429 -- atm/cdk8/002_ffengine/forcefield/27/L1.mol2 | 118 - atm/cdk8/002_ffengine/forcefield/27/L2.frcmod | 429 -- atm/cdk8/002_ffengine/forcefield/27/L2.mol2 | 118 - .../002_ffengine/forcefield/27/leaprc_header | 56 - atm/cdk8/002_ffengine/forcefield/27/ligand.ac | 111 - .../002_ffengine/forcefield/27/ligand.stxff | 183 - .../002_ffengine/forcefield/27/vacuum.frcmod | 429 -- .../002_ffengine/forcefield/27/vacuum.mol2 | 118 - .../002_ffengine/forcefield/27/vacuum.stxff | 4 - .../forcefield/27/vacuum_gaff.frcmod | 429 -- .../forcefield/27/vacuum_stxat.mol2 | 118 - .../forcefield/27/vacuum_sybyl.mol2 | 118 - atm/cdk8/002_ffengine/forcefield/28/L1.frcmod | 424 -- atm/cdk8/002_ffengine/forcefield/28/L1.mol2 | 115 - .../002_ffengine/forcefield/28/leaprc_header | 54 - atm/cdk8/002_ffengine/forcefield/28/ligand.ac | 108 - .../002_ffengine/forcefield/28/ligand.stxff | 158 - .../002_ffengine/forcefield/28/vacuum.frcmod | 424 -- .../002_ffengine/forcefield/28/vacuum.mol2 | 115 - .../002_ffengine/forcefield/28/vacuum.stxff | 4 - .../forcefield/28/vacuum_gaff.frcmod | 424 -- .../forcefield/28/vacuum_stxat.mol2 | 115 - .../forcefield/28/vacuum_sybyl.mol2 | 115 - atm/cdk8/002_ffengine/forcefield/29/L1.frcmod | 420 -- atm/cdk8/002_ffengine/forcefield/29/L1.mol2 | 113 - atm/cdk8/002_ffengine/forcefield/29/L2.frcmod | 420 -- atm/cdk8/002_ffengine/forcefield/29/L2.mol2 | 113 - .../002_ffengine/forcefield/29/leaprc_header | 53 - atm/cdk8/002_ffengine/forcefield/29/ligand.ac | 106 - .../002_ffengine/forcefield/29/ligand.stxff | 174 - .../002_ffengine/forcefield/29/vacuum.frcmod | 420 -- .../002_ffengine/forcefield/29/vacuum.mol2 | 113 - .../002_ffengine/forcefield/29/vacuum.stxff | 4 - .../forcefield/29/vacuum_gaff.frcmod | 420 -- .../forcefield/29/vacuum_stxat.mol2 | 113 - .../forcefield/29/vacuum_sybyl.mol2 | 113 - atm/cdk8/002_ffengine/forcefield/30/L1.frcmod | 450 -- atm/cdk8/002_ffengine/forcefield/30/L1.mol2 | 119 - atm/cdk8/002_ffengine/forcefield/30/L2.frcmod | 450 -- atm/cdk8/002_ffengine/forcefield/30/L2.mol2 | 119 - .../002_ffengine/forcefield/30/leaprc_header | 56 - atm/cdk8/002_ffengine/forcefield/30/ligand.ac | 112 - .../002_ffengine/forcefield/30/ligand.stxff | 181 - .../002_ffengine/forcefield/30/vacuum.frcmod | 450 -- .../002_ffengine/forcefield/30/vacuum.mol2 | 119 - .../002_ffengine/forcefield/30/vacuum.stxff | 4 - .../forcefield/30/vacuum_gaff.frcmod | 450 -- .../forcefield/30/vacuum_stxat.mol2 | 119 - .../forcefield/30/vacuum_sybyl.mol2 | 119 - atm/cdk8/002_ffengine/forcefield/31/L1.frcmod | 450 -- atm/cdk8/002_ffengine/forcefield/31/L1.mol2 | 119 - .../002_ffengine/forcefield/31/leaprc_header | 56 - atm/cdk8/002_ffengine/forcefield/31/ligand.ac | 112 - .../002_ffengine/forcefield/31/ligand.stxff | 181 - .../002_ffengine/forcefield/31/vacuum.frcmod | 450 -- .../002_ffengine/forcefield/31/vacuum.mol2 | 119 - .../002_ffengine/forcefield/31/vacuum.stxff | 4 - .../forcefield/31/vacuum_gaff.frcmod | 450 -- .../forcefield/31/vacuum_stxat.mol2 | 119 - .../forcefield/31/vacuum_sybyl.mol2 | 119 - atm/cdk8/002_ffengine/forcefield/32/L1.frcmod | 343 - atm/cdk8/002_ffengine/forcefield/32/L1.mol2 | 96 - atm/cdk8/002_ffengine/forcefield/32/L2.frcmod | 343 - atm/cdk8/002_ffengine/forcefield/32/L2.mol2 | 96 - .../002_ffengine/forcefield/32/leaprc_header | 45 - atm/cdk8/002_ffengine/forcefield/32/ligand.ac | 89 - .../002_ffengine/forcefield/32/ligand.stxff | 150 - .../002_ffengine/forcefield/32/vacuum.frcmod | 343 - .../002_ffengine/forcefield/32/vacuum.mol2 | 96 - .../002_ffengine/forcefield/32/vacuum.stxff | 4 - .../forcefield/32/vacuum_gaff.frcmod | 343 - .../forcefield/32/vacuum_stxat.mol2 | 96 - .../forcefield/32/vacuum_sybyl.mol2 | 96 - atm/cdk8/002_ffengine/forcefield/33/L1.frcmod | 412 -- atm/cdk8/002_ffengine/forcefield/33/L1.mol2 | 111 - atm/cdk8/002_ffengine/forcefield/33/L2.frcmod | 412 -- atm/cdk8/002_ffengine/forcefield/33/L2.mol2 | 111 - .../002_ffengine/forcefield/33/leaprc_header | 52 - atm/cdk8/002_ffengine/forcefield/33/ligand.ac | 104 - .../002_ffengine/forcefield/33/ligand.stxff | 175 - .../002_ffengine/forcefield/33/vacuum.frcmod | 412 -- .../002_ffengine/forcefield/33/vacuum.mol2 | 111 - .../002_ffengine/forcefield/33/vacuum.stxff | 4 - .../forcefield/33/vacuum_gaff.frcmod | 412 -- .../forcefield/33/vacuum_stxat.mol2 | 111 - .../forcefield/33/vacuum_sybyl.mol2 | 111 - atm/cdk8/002_ffengine/forcefield/34/L1.frcmod | 411 -- atm/cdk8/002_ffengine/forcefield/34/L1.mol2 | 111 - atm/cdk8/002_ffengine/forcefield/34/L2.frcmod | 411 -- atm/cdk8/002_ffengine/forcefield/34/L2.mol2 | 111 - .../002_ffengine/forcefield/34/leaprc_header | 52 - atm/cdk8/002_ffengine/forcefield/34/ligand.ac | 104 - .../002_ffengine/forcefield/34/ligand.stxff | 170 - .../002_ffengine/forcefield/34/vacuum.frcmod | 411 -- .../002_ffengine/forcefield/34/vacuum.mol2 | 111 - .../002_ffengine/forcefield/34/vacuum.stxff | 4 - .../forcefield/34/vacuum_gaff.frcmod | 411 -- .../forcefield/34/vacuum_stxat.mol2 | 111 - .../forcefield/34/vacuum_sybyl.mol2 | 111 - atm/cdk8/002_ffengine/forcefield/35/L1.frcmod | 418 -- atm/cdk8/002_ffengine/forcefield/35/L1.mol2 | 113 - atm/cdk8/002_ffengine/forcefield/35/L2.frcmod | 418 -- atm/cdk8/002_ffengine/forcefield/35/L2.mol2 | 113 - .../002_ffengine/forcefield/35/leaprc_header | 53 - atm/cdk8/002_ffengine/forcefield/35/ligand.ac | 106 - .../002_ffengine/forcefield/35/ligand.stxff | 177 - .../002_ffengine/forcefield/35/vacuum.frcmod | 418 -- .../002_ffengine/forcefield/35/vacuum.mol2 | 113 - .../002_ffengine/forcefield/35/vacuum.stxff | 4 - .../forcefield/35/vacuum_gaff.frcmod | 418 -- .../forcefield/35/vacuum_stxat.mol2 | 113 - .../forcefield/35/vacuum_sybyl.mol2 | 113 - atm/cdk8/002_ffengine/forcefield/36/L1.frcmod | 1 - atm/cdk8/002_ffengine/forcefield/36/L1.mol2 | 1 - atm/cdk8/002_ffengine/forcefield/36/L2.frcmod | 438 -- atm/cdk8/002_ffengine/forcefield/36/L2.mol2 | 119 - .../002_ffengine/forcefield/36/leaprc_header | 56 - atm/cdk8/002_ffengine/forcefield/36/ligand.ac | 112 - .../002_ffengine/forcefield/36/ligand.stxff | 178 - .../002_ffengine/forcefield/36/vacuum.frcmod | 438 -- .../002_ffengine/forcefield/36/vacuum.mol2 | 119 - .../002_ffengine/forcefield/36/vacuum.stxff | 4 - .../forcefield/36/vacuum_gaff.frcmod | 438 -- .../forcefield/36/vacuum_stxat.mol2 | 119 - .../forcefield/36/vacuum_sybyl.mol2 | 119 - atm/cdk8/002_ffengine/forcefield/37/L1.frcmod | 1 - atm/cdk8/002_ffengine/forcefield/37/L1.mol2 | 1 - atm/cdk8/002_ffengine/forcefield/37/L2.frcmod | 441 -- atm/cdk8/002_ffengine/forcefield/37/L2.mol2 | 117 - .../002_ffengine/forcefield/37/leaprc_header | 55 - atm/cdk8/002_ffengine/forcefield/37/ligand.ac | 110 - .../002_ffengine/forcefield/37/ligand.stxff | 167 - .../002_ffengine/forcefield/37/vacuum.frcmod | 441 -- .../002_ffengine/forcefield/37/vacuum.mol2 | 117 - .../002_ffengine/forcefield/37/vacuum.stxff | 4 - .../forcefield/37/vacuum_gaff.frcmod | 441 -- .../forcefield/37/vacuum_stxat.mol2 | 117 - .../forcefield/37/vacuum_sybyl.mol2 | 117 - atm/cdk8/002_ffengine/forcefield/38/L1.frcmod | 445 -- atm/cdk8/002_ffengine/forcefield/38/L1.mol2 | 117 - atm/cdk8/002_ffengine/forcefield/38/L2.frcmod | 445 -- atm/cdk8/002_ffengine/forcefield/38/L2.mol2 | 117 - .../002_ffengine/forcefield/38/leaprc_header | 55 - atm/cdk8/002_ffengine/forcefield/38/ligand.ac | 110 - .../002_ffengine/forcefield/38/ligand.stxff | 174 - .../002_ffengine/forcefield/38/vacuum.frcmod | 445 -- .../002_ffengine/forcefield/38/vacuum.mol2 | 117 - .../002_ffengine/forcefield/38/vacuum.stxff | 4 - .../forcefield/38/vacuum_gaff.frcmod | 445 -- .../forcefield/38/vacuum_stxat.mol2 | 117 - .../forcefield/38/vacuum_sybyl.mol2 | 117 - atm/cdk8/002_ffengine/forcefield/39/L1.frcmod | 442 -- atm/cdk8/002_ffengine/forcefield/39/L1.mol2 | 119 - atm/cdk8/002_ffengine/forcefield/39/L2.frcmod | 442 -- atm/cdk8/002_ffengine/forcefield/39/L2.mol2 | 119 - .../002_ffengine/forcefield/39/leaprc_header | 56 - atm/cdk8/002_ffengine/forcefield/39/ligand.ac | 112 - .../002_ffengine/forcefield/39/ligand.stxff | 169 - .../002_ffengine/forcefield/39/vacuum.frcmod | 442 -- .../002_ffengine/forcefield/39/vacuum.mol2 | 119 - .../002_ffengine/forcefield/39/vacuum.stxff | 4 - .../forcefield/39/vacuum_gaff.frcmod | 442 -- .../forcefield/39/vacuum_stxat.mol2 | 119 - .../forcefield/39/vacuum_sybyl.mol2 | 119 - atm/cdk8/002_ffengine/forcefield/40/L1.frcmod | 453 -- atm/cdk8/002_ffengine/forcefield/40/L1.mol2 | 121 - atm/cdk8/002_ffengine/forcefield/40/L2.frcmod | 453 -- atm/cdk8/002_ffengine/forcefield/40/L2.mol2 | 121 - .../002_ffengine/forcefield/40/leaprc_header | 57 - atm/cdk8/002_ffengine/forcefield/40/ligand.ac | 114 - .../002_ffengine/forcefield/40/ligand.stxff | 173 - .../002_ffengine/forcefield/40/vacuum.frcmod | 453 -- .../002_ffengine/forcefield/40/vacuum.mol2 | 121 - .../002_ffengine/forcefield/40/vacuum.stxff | 4 - .../forcefield/40/vacuum_gaff.frcmod | 453 -- .../forcefield/40/vacuum_stxat.mol2 | 121 - .../forcefield/40/vacuum_sybyl.mol2 | 121 - atm/cdk8/002_ffengine/forcefield/41/L1.frcmod | 467 -- atm/cdk8/002_ffengine/forcefield/41/L1.mol2 | 123 - atm/cdk8/002_ffengine/forcefield/41/L2.frcmod | 467 -- atm/cdk8/002_ffengine/forcefield/41/L2.mol2 | 123 - .../002_ffengine/forcefield/41/leaprc_header | 58 - atm/cdk8/002_ffengine/forcefield/41/ligand.ac | 116 - .../002_ffengine/forcefield/41/ligand.stxff | 167 - .../002_ffengine/forcefield/41/vacuum.frcmod | 467 -- .../002_ffengine/forcefield/41/vacuum.mol2 | 123 - .../002_ffengine/forcefield/41/vacuum.stxff | 4 - .../forcefield/41/vacuum_gaff.frcmod | 467 -- .../forcefield/41/vacuum_stxat.mol2 | 123 - .../forcefield/41/vacuum_sybyl.mol2 | 123 - atm/cdk8/002_ffengine/forcefield/42/L1.frcmod | 422 -- atm/cdk8/002_ffengine/forcefield/42/L1.mol2 | 111 - atm/cdk8/002_ffengine/forcefield/42/L2.frcmod | 422 -- atm/cdk8/002_ffengine/forcefield/42/L2.mol2 | 111 - .../002_ffengine/forcefield/42/leaprc_header | 52 - atm/cdk8/002_ffengine/forcefield/42/ligand.ac | 104 - .../002_ffengine/forcefield/42/ligand.stxff | 152 - .../002_ffengine/forcefield/42/vacuum.frcmod | 422 -- .../002_ffengine/forcefield/42/vacuum.mol2 | 111 - .../002_ffengine/forcefield/42/vacuum.stxff | 4 - .../forcefield/42/vacuum_gaff.frcmod | 422 -- .../forcefield/42/vacuum_stxat.mol2 | 111 - .../forcefield/42/vacuum_sybyl.mol2 | 111 - atm/cdk8/002_ffengine/forcefield/43/L1.frcmod | 417 -- atm/cdk8/002_ffengine/forcefield/43/L1.mol2 | 109 - .../002_ffengine/forcefield/43/leaprc_header | 51 - atm/cdk8/002_ffengine/forcefield/43/ligand.ac | 102 - .../002_ffengine/forcefield/43/ligand.stxff | 145 - .../002_ffengine/forcefield/43/vacuum.frcmod | 417 -- .../002_ffengine/forcefield/43/vacuum.mol2 | 109 - .../002_ffengine/forcefield/43/vacuum.stxff | 4 - .../forcefield/43/vacuum_gaff.frcmod | 417 -- .../forcefield/43/vacuum_stxat.mol2 | 109 - .../forcefield/43/vacuum_sybyl.mol2 | 109 - atm/cdk8/002_ffengine/forcefield/44/L1.frcmod | 390 - atm/cdk8/002_ffengine/forcefield/44/L1.mol2 | 105 - .../002_ffengine/forcefield/44/leaprc_header | 49 - atm/cdk8/002_ffengine/forcefield/44/ligand.ac | 98 - .../002_ffengine/forcefield/44/ligand.stxff | 148 - .../002_ffengine/forcefield/44/vacuum.frcmod | 390 - .../002_ffengine/forcefield/44/vacuum.mol2 | 105 - .../002_ffengine/forcefield/44/vacuum.stxff | 4 - .../forcefield/44/vacuum_gaff.frcmod | 390 - .../forcefield/44/vacuum_stxat.mol2 | 105 - .../forcefield/44/vacuum_sybyl.mol2 | 105 - atm/cdk8/002_ffengine/forcefield/45/L1.frcmod | 1 - atm/cdk8/002_ffengine/forcefield/45/L1.mol2 | 1 - atm/cdk8/002_ffengine/forcefield/45/L2.frcmod | 410 -- atm/cdk8/002_ffengine/forcefield/45/L2.mol2 | 111 - .../002_ffengine/forcefield/45/leaprc_header | 52 - atm/cdk8/002_ffengine/forcefield/45/ligand.ac | 104 - .../002_ffengine/forcefield/45/ligand.stxff | 149 - .../002_ffengine/forcefield/45/vacuum.frcmod | 410 -- .../002_ffengine/forcefield/45/vacuum.mol2 | 111 - .../002_ffengine/forcefield/45/vacuum.stxff | 4 - .../forcefield/45/vacuum_gaff.frcmod | 410 -- .../forcefield/45/vacuum_stxat.mol2 | 111 - .../forcefield/45/vacuum_sybyl.mol2 | 111 - atm/cdk8/002_ffengine/ligands/13/ligand.sdf | 109 - atm/cdk8/002_ffengine/ligands/14/ligand.sdf | 81 - atm/cdk8/002_ffengine/ligands/15/ligand.sdf | 100 - atm/cdk8/002_ffengine/ligands/16/ligand.sdf | 90 - atm/cdk8/002_ffengine/ligands/17/17.sdf | 97 - atm/cdk8/002_ffengine/ligands/17/ligand.sdf | 97 - atm/cdk8/002_ffengine/ligands/18/ligand.sdf | 97 - atm/cdk8/002_ffengine/ligands/19/19.sdf | 105 - atm/cdk8/002_ffengine/ligands/19/ligand.sdf | 105 - atm/cdk8/002_ffengine/ligands/20/ligand.sdf | 125 - atm/cdk8/002_ffengine/ligands/21/ligand.sdf | 112 - atm/cdk8/002_ffengine/ligands/22/ligand.sdf | 112 - atm/cdk8/002_ffengine/ligands/23/ligand.sdf | 114 - atm/cdk8/002_ffengine/ligands/24/ligand.sdf | 105 - atm/cdk8/002_ffengine/ligands/25/ligand.sdf | 107 - atm/cdk8/002_ffengine/ligands/26/ligand.sdf | 114 - atm/cdk8/002_ffengine/ligands/27/ligand.sdf | 121 - atm/cdk8/002_ffengine/ligands/28/ligand.sdf | 118 - atm/cdk8/002_ffengine/ligands/29/ligand.sdf | 116 - atm/cdk8/002_ffengine/ligands/30/ligand.sdf | 122 - atm/cdk8/002_ffengine/ligands/31/ligand.sdf | 122 - atm/cdk8/002_ffengine/ligands/32/ligand.sdf | 99 - atm/cdk8/002_ffengine/ligands/33/ligand.sdf | 114 - atm/cdk8/002_ffengine/ligands/34/ligand.sdf | 114 - atm/cdk8/002_ffengine/ligands/35/ligand.sdf | 116 - atm/cdk8/002_ffengine/ligands/36/ligand.sdf | 122 - atm/cdk8/002_ffengine/ligands/37/37.sdf | 120 - atm/cdk8/002_ffengine/ligands/37/ligand.sdf | 120 - atm/cdk8/002_ffengine/ligands/38/38.sdf | 120 - atm/cdk8/002_ffengine/ligands/38/ligand.sdf | 120 - atm/cdk8/002_ffengine/ligands/39/ligand.sdf | 122 - atm/cdk8/002_ffengine/ligands/40/ligand.sdf | 124 - atm/cdk8/002_ffengine/ligands/41/ligand.sdf | 126 - atm/cdk8/002_ffengine/ligands/42/ligand.sdf | 114 - atm/cdk8/002_ffengine/ligands/43/ligand.sdf | 112 - .../002_ffengine/ligands/44/ligand-copy.sdf | 108 - atm/cdk8/002_ffengine/ligands/44/ligand.sdf | 108 - atm/cdk8/002_ffengine/ligands/45/ligand.sdf | 114 - atm/cdk8/scripts/analyze.sh | 40 - atm/cdk8/scripts/asyncre_template.cntl | 45 - atm/cdk8/scripts/asyncre_template.cntl~ | 44 - atm/cdk8/scripts/atom-cntl.template | 44 - atm/cdk8/scripts/atom-cntl.template~ | 44 - atm/cdk8/scripts/final-lig-quote.list | 33 - atm/cdk8/scripts/final-lig.list | 33 - atm/cdk8/scripts/final-refatoms.list | 33 - atm/cdk8/scripts/free_energies_template.sh | 5 - atm/cdk8/scripts/ligands.list | 33 - atm/cdk8/scripts/notes | 8 - atm/cdk8/scripts/notes~ | 3 - atm/cdk8/scripts/prep_template.sh | 18 - atm/cdk8/scripts/refatoms-2.list | 33 - atm/cdk8/scripts/refatoms-quote.list | 33 - atm/cdk8/scripts/refatoms.list | 33 - atm/cdk8/scripts/run-farm-4gpus-template.sh | 40 - atm/cdk8/scripts/run_template.sh | 22 - atm/cdk8/scripts/run_template.sh~ | 23 - atm/cdk8/scripts/setup-atm.sh | 167 - atm/cdk8/scripts/setup-atm.sh~ | 213 - atm/cdk8/scripts/setup-settings.sh | 88 - atm/cdk8/scripts/setup-settings.sh~ | 77 - atm/cdk8/scripts/uwham_analysis.R | 382 - .../ligands/CHEMBL3402741-400/ligand.sdf | 157 - .../CHEMBL3402741-400/ligand_backup.sdf | 157 - .../ligands/CHEMBL3402742-23/ligand.sdf | 129 - .../ligands/CHEMBL3402743-42/ligand.sdf | 129 - .../CHEMBL3402743-42/ligand_backup.sdf | 129 - .../ligands/CHEMBL3402744-300/ligand.sdf | 98 - .../CHEMBL3402744-300/ligand_backup.sdf | 98 - .../ligands/CHEMBL3402745-200/ligand.sdf | 104 - .../ligands/CHEMBL3402747-3400/ligand.sdf | 99 - .../CHEMBL3402747-3400/ligand_backup.sdf | 99 - .../ligands/CHEMBL3402748-5300/ligand.sdf | 103 - .../ligands/CHEMBL3402749-500/ligand.sdf | 101 - .../CHEMBL3402749-500/ligand_backup.sdf | 101 - .../ligands/CHEMBL3402750-400/ligand.sdf | 101 - .../CHEMBL3402750-400/ligand_backup.sdf | 101 - .../ligands/CHEMBL3402751-2100/ligand.sdf | 101 - .../ligands/CHEMBL3402752-30000/ligand.sdf | 101 - .../CHEMBL3402752-30000/ligand_backup.sdf | 101 - .../ligands/CHEMBL3402753-200/ligand.sdf | 107 - .../ligands/CHEMBL3402754-40/ligand.sdf | 105 - .../ligands/CHEMBL3402755-4200/ligand.sdf | 105 - .../CHEMBL3402755-4200/ligand_backup.sdf | 105 - .../ligands/CHEMBL3402756-2.7/ligand.sdf | 138 - .../ligands/CHEMBL3402757-6.5/ligand.sdf | 138 - .../CHEMBL3402757-6.5/ligand_backup.sdf | 138 - .../ligands/CHEMBL3402758-10/ligand.sdf | 136 - .../ligands/CHEMBL3402759-5.7/ligand.sdf | 146 - .../CHEMBL3402759-5.7/ligand_backup.sdf | 146 - .../ligands/CHEMBL3402760-1/ligand.sdf | 140 - .../ligands/CHEMBL3402760-1/ligand_backup.sdf | 140 - .../ligands/CHEMBL3402761-1/ligand.sdf | 142 - .../ligands/CHEMBL3402762-1/ligand.sdf | 149 - .../ligands/CHEMBL3402762-1/ligand_backup.sdf | 149 - .../ligands/CHEMBL3402763-90/ligand.sdf | 141 - .../ligands/CHEMBL3402764-90/ligand.sdf | 129 - .../ligand.sdf | 140 - .../ligand_backup.sdf | 140 - .../001.prep/proteins/cmet/4r1y_prepared.pdb | 4589 ------------ atm/cmet/001.prep/proteins/cmet/protein.pdb | 4576 ------------ .../eric.chen20221012T100148_2.log | 643 -- atm/cmet/002_ffengine/ffengine.debug | 920 --- atm/cmet/002_ffengine/ffengine.info | 463 -- atm/cmet/002_ffengine/ffengine_config.yaml | 30 - .../forcefield/CHEMBL3402741-400/L1.frcmod | 545 -- .../forcefield/CHEMBL3402741-400/L1.mol2 | 153 - .../CHEMBL3402741-400/leaprc_header | 74 - .../forcefield/CHEMBL3402741-400/ligand.ac | 146 - .../forcefield/CHEMBL3402741-400/ligand.stxff | 170 - .../CHEMBL3402741-400/vacuum.frcmod | 545 -- .../forcefield/CHEMBL3402741-400/vacuum.mol2 | 153 - .../forcefield/CHEMBL3402741-400/vacuum.stxff | 4 - .../CHEMBL3402741-400/vacuum_gaff.frcmod | 545 -- .../CHEMBL3402741-400/vacuum_stxat.mol2 | 153 - .../CHEMBL3402741-400/vacuum_sybyl.mol2 | 153 - .../forcefield/CHEMBL3402742-23/L1.frcmod | 449 -- .../forcefield/CHEMBL3402742-23/L1.mol2 | 125 - .../forcefield/CHEMBL3402742-23/L2.frcmod | 449 -- .../forcefield/CHEMBL3402742-23/L2.mol2 | 125 - .../forcefield/CHEMBL3402742-23/leaprc_header | 60 - .../forcefield/CHEMBL3402742-23/ligand.ac | 118 - .../forcefield/CHEMBL3402742-23/ligand.stxff | 167 - .../forcefield/CHEMBL3402742-23/vacuum.frcmod | 449 -- .../forcefield/CHEMBL3402742-23/vacuum.mol2 | 125 - .../forcefield/CHEMBL3402742-23/vacuum.stxff | 4 - .../CHEMBL3402742-23/vacuum_gaff.frcmod | 449 -- .../CHEMBL3402742-23/vacuum_stxat.mol2 | 125 - .../CHEMBL3402742-23/vacuum_sybyl.mol2 | 125 - .../forcefield/CHEMBL3402743-42/L1.frcmod | 450 -- .../forcefield/CHEMBL3402743-42/L1.mol2 | 125 - .../forcefield/CHEMBL3402743-42/L2.frcmod | 450 -- .../forcefield/CHEMBL3402743-42/L2.mol2 | 125 - .../forcefield/CHEMBL3402743-42/leaprc_header | 60 - .../forcefield/CHEMBL3402743-42/ligand.ac | 118 - .../forcefield/CHEMBL3402743-42/ligand.stxff | 177 - .../forcefield/CHEMBL3402743-42/vacuum.frcmod | 450 -- .../forcefield/CHEMBL3402743-42/vacuum.mol2 | 125 - .../forcefield/CHEMBL3402743-42/vacuum.stxff | 4 - .../CHEMBL3402743-42/vacuum_gaff.frcmod | 450 -- .../CHEMBL3402743-42/vacuum_stxat.mol2 | 125 - .../CHEMBL3402743-42/vacuum_sybyl.mol2 | 125 - .../forcefield/CHEMBL3402744-300/L1.frcmod | 329 - .../forcefield/CHEMBL3402744-300/L1.mol2 | 95 - .../forcefield/CHEMBL3402744-300/L2.frcmod | 329 - .../forcefield/CHEMBL3402744-300/L2.mol2 | 95 - .../CHEMBL3402744-300/leaprc_header | 45 - .../forcefield/CHEMBL3402744-300/ligand.ac | 88 - .../forcefield/CHEMBL3402744-300/ligand.stxff | 145 - .../CHEMBL3402744-300/vacuum.frcmod | 329 - .../forcefield/CHEMBL3402744-300/vacuum.mol2 | 95 - .../forcefield/CHEMBL3402744-300/vacuum.stxff | 4 - .../CHEMBL3402744-300/vacuum_gaff.frcmod | 329 - .../CHEMBL3402744-300/vacuum_stxat.mol2 | 95 - .../CHEMBL3402744-300/vacuum_sybyl.mol2 | 95 - .../forcefield/CHEMBL3402745-200/L1.frcmod | 354 - .../forcefield/CHEMBL3402745-200/L1.mol2 | 101 - .../forcefield/CHEMBL3402745-200/L2.frcmod | 354 - .../forcefield/CHEMBL3402745-200/L2.mol2 | 101 - .../CHEMBL3402745-200/leaprc_header | 48 - .../forcefield/CHEMBL3402745-200/ligand.ac | 94 - .../forcefield/CHEMBL3402745-200/ligand.stxff | 155 - .../CHEMBL3402745-200/vacuum.frcmod | 354 - .../forcefield/CHEMBL3402745-200/vacuum.mol2 | 101 - 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atm/hiv-rt/scripts/prep_template.sh | 18 - atm/hiv-rt/scripts/run-farm-4gpus-template.sh | 40 - atm/hiv-rt/scripts/run_template.sh | 22 - atm/hiv-rt/scripts/setup-atm.sh | 213 - atm/hiv-rt/scripts/setup-sdf.sh | 215 - atm/hiv-rt/scripts/setup-settings.sh | 30 - atm/hiv-rt/scripts/uwham_analysis.R | 289 - .../input/forcefield/CHEMBL3259820/L1.frcmod | 1 - .../input/forcefield/CHEMBL3259820/L1.mol2 | 1 - .../input/forcefield/CHEMBL3259820/L2.frcmod | 374 - .../input/forcefield/CHEMBL3259820/L2.mol2 | 108 - .../forcefield/CHEMBL3259820/leaprc_header | 51 - .../input/forcefield/CHEMBL3259820/ligand.ac | 101 - .../forcefield/CHEMBL3259820/ligand.stxff | 143 - .../forcefield/CHEMBL3259820/vacuum.frcmod | 374 - .../forcefield/CHEMBL3259820/vacuum.mol2 | 108 - .../forcefield/CHEMBL3259820/vacuum.stxff | 4 - .../CHEMBL3259820/vacuum_gaff.frcmod | 374 - .../CHEMBL3259820/vacuum_stxat.mol2 | 108 - .../CHEMBL3259820/vacuum_sybyl.mol2 | 108 - .../input/forcefield/CHEMBL3264994/L1.frcmod | 1 - 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470 -- .../forcefield/CHEMBL3264995/vacuum.mol2 | 133 - .../forcefield/CHEMBL3264995/vacuum.stxff | 4 - .../CHEMBL3264995/vacuum_gaff.frcmod | 470 -- .../CHEMBL3264995/vacuum_stxat.mol2 | 133 - .../CHEMBL3264995/vacuum_sybyl.mol2 | 133 - .../input/forcefield/CHEMBL3264996/L1.frcmod | 1 - .../input/forcefield/CHEMBL3264996/L1.mol2 | 1 - .../input/forcefield/CHEMBL3264996/L2.frcmod | 495 -- .../input/forcefield/CHEMBL3264996/L2.mol2 | 141 - .../forcefield/CHEMBL3264996/leaprc_header | 67 - .../input/forcefield/CHEMBL3264996/ligand.ac | 134 - .../forcefield/CHEMBL3264996/ligand.stxff | 179 - .../forcefield/CHEMBL3264996/vacuum.frcmod | 495 -- .../forcefield/CHEMBL3264996/vacuum.mol2 | 141 - .../forcefield/CHEMBL3264996/vacuum.stxff | 4 - .../CHEMBL3264996/vacuum_gaff.frcmod | 495 -- .../CHEMBL3264996/vacuum_stxat.mol2 | 141 - .../CHEMBL3264996/vacuum_sybyl.mol2 | 141 - .../input/forcefield/CHEMBL3264997/L1.frcmod | 470 -- .../input/forcefield/CHEMBL3264997/L1.mol2 | 133 - 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.../CHEMBL3264998/vacuum_stxat.mol2 | 139 - .../CHEMBL3264998/vacuum_sybyl.mol2 | 139 - .../input/forcefield/CHEMBL3264999/L1.frcmod | 485 -- .../input/forcefield/CHEMBL3264999/L1.mol2 | 137 - .../input/forcefield/CHEMBL3264999/L2.frcmod | 485 -- .../input/forcefield/CHEMBL3264999/L2.mol2 | 137 - .../forcefield/CHEMBL3264999/leaprc_header | 65 - .../input/forcefield/CHEMBL3264999/ligand.ac | 130 - .../forcefield/CHEMBL3264999/ligand.stxff | 165 - .../forcefield/CHEMBL3264999/vacuum.frcmod | 485 -- .../forcefield/CHEMBL3264999/vacuum.mol2 | 137 - .../forcefield/CHEMBL3264999/vacuum.stxff | 4 - .../CHEMBL3264999/vacuum_gaff.frcmod | 485 -- .../CHEMBL3264999/vacuum_stxat.mol2 | 137 - .../CHEMBL3264999/vacuum_sybyl.mol2 | 137 - .../input/forcefield/CHEMBL3265000/L1.frcmod | 265 - .../input/forcefield/CHEMBL3265000/L1.mol2 | 147 - .../CHEMBL3265000/charge_fit_conformers.sdf | 435 -- .../forcefield/CHEMBL3265000/leaprc_header | 25 - .../forcefield/CHEMBL3265000/vacuum.frcmod | 265 - .../forcefield/CHEMBL3265000/vacuum.mol2 | 147 - .../forcefield/CHEMBL3265000/vacuum.parm7 | 829 --- .../input/forcefield/CHEMBL3265001/L1.frcmod | 1 - .../input/forcefield/CHEMBL3265001/L1.mol2 | 1 - .../input/forcefield/CHEMBL3265001/L2.frcmod | 266 - .../input/forcefield/CHEMBL3265001/L2.mol2 | 138 - .../CHEMBL3265001/charge_fit_conformers.sdf | 408 -- .../forcefield/CHEMBL3265001/leaprc_header | 23 - .../forcefield/CHEMBL3265001/vacuum.frcmod | 266 - .../forcefield/CHEMBL3265001/vacuum.mol2 | 138 - .../forcefield/CHEMBL3265001/vacuum.parm7 | 773 -- .../input/forcefield/CHEMBL3265002/L1.frcmod | 515 -- .../input/forcefield/CHEMBL3265002/L1.mol2 | 144 - .../input/forcefield/CHEMBL3265002/L2.frcmod | 515 -- .../input/forcefield/CHEMBL3265002/L2.mol2 | 144 - .../forcefield/CHEMBL3265002/leaprc_header | 68 - .../input/forcefield/CHEMBL3265002/ligand.ac | 137 - .../forcefield/CHEMBL3265002/ligand.stxff | 172 - .../forcefield/CHEMBL3265002/vacuum.frcmod | 515 -- .../forcefield/CHEMBL3265002/vacuum.mol2 | 144 - .../forcefield/CHEMBL3265002/vacuum.stxff | 4 - .../CHEMBL3265002/vacuum_gaff.frcmod | 515 -- .../CHEMBL3265002/vacuum_stxat.mol2 | 144 - .../CHEMBL3265002/vacuum_sybyl.mol2 | 144 - .../input/forcefield/CHEMBL3265003/L1.frcmod | 515 -- .../input/forcefield/CHEMBL3265003/L1.mol2 | 144 - .../input/forcefield/CHEMBL3265003/L2.frcmod | 515 -- .../input/forcefield/CHEMBL3265003/L2.mol2 | 144 - .../forcefield/CHEMBL3265003/leaprc_header | 68 - .../input/forcefield/CHEMBL3265003/ligand.ac | 137 - .../forcefield/CHEMBL3265003/ligand.stxff | 198 - .../forcefield/CHEMBL3265003/vacuum.frcmod | 515 -- .../forcefield/CHEMBL3265003/vacuum.mol2 | 144 - .../forcefield/CHEMBL3265003/vacuum.stxff | 4 - .../CHEMBL3265003/vacuum_gaff.frcmod | 515 -- .../CHEMBL3265003/vacuum_stxat.mol2 | 144 - .../CHEMBL3265003/vacuum_sybyl.mol2 | 144 - .../input/forcefield/CHEMBL3265004/L1.frcmod | 515 -- .../input/forcefield/CHEMBL3265004/L1.mol2 | 144 - .../input/forcefield/CHEMBL3265004/L2.frcmod | 515 -- .../input/forcefield/CHEMBL3265004/L2.mol2 | 144 - .../forcefield/CHEMBL3265004/leaprc_header | 68 - .../input/forcefield/CHEMBL3265004/ligand.ac | 137 - .../forcefield/CHEMBL3265004/ligand.stxff | 194 - .../forcefield/CHEMBL3265004/vacuum.frcmod | 515 -- .../forcefield/CHEMBL3265004/vacuum.mol2 | 144 - .../forcefield/CHEMBL3265004/vacuum.stxff | 4 - .../CHEMBL3265004/vacuum_gaff.frcmod | 515 -- .../CHEMBL3265004/vacuum_stxat.mol2 | 144 - .../CHEMBL3265004/vacuum_sybyl.mol2 | 144 - .../input/forcefield/CHEMBL3265005/L1.frcmod | 1 - .../input/forcefield/CHEMBL3265005/L1.mol2 | 1 - .../input/forcefield/CHEMBL3265005/L2.frcmod | 374 - .../input/forcefield/CHEMBL3265005/L2.mol2 | 108 - .../forcefield/CHEMBL3265005/leaprc_header | 51 - .../input/forcefield/CHEMBL3265005/ligand.ac | 101 - .../forcefield/CHEMBL3265005/ligand.stxff | 143 - .../forcefield/CHEMBL3265005/vacuum.frcmod | 374 - .../forcefield/CHEMBL3265005/vacuum.mol2 | 108 - .../forcefield/CHEMBL3265005/vacuum.stxff | 4 - .../CHEMBL3265005/vacuum_gaff.frcmod | 374 - .../CHEMBL3265005/vacuum_stxat.mol2 | 108 - .../CHEMBL3265005/vacuum_sybyl.mol2 | 108 - .../input/forcefield/CHEMBL3265006/L1.frcmod | 394 - .../input/forcefield/CHEMBL3265006/L1.mol2 | 114 - .../input/forcefield/CHEMBL3265006/L2.frcmod | 394 - .../input/forcefield/CHEMBL3265006/L2.mol2 | 114 - .../forcefield/CHEMBL3265006/leaprc_header | 54 - .../input/forcefield/CHEMBL3265006/ligand.ac | 107 - .../forcefield/CHEMBL3265006/ligand.stxff | 167 - .../forcefield/CHEMBL3265006/vacuum.frcmod | 394 - .../forcefield/CHEMBL3265006/vacuum.mol2 | 114 - .../forcefield/CHEMBL3265006/vacuum.stxff | 4 - .../CHEMBL3265006/vacuum_gaff.frcmod | 394 - .../CHEMBL3265006/vacuum_stxat.mol2 | 114 - .../CHEMBL3265006/vacuum_sybyl.mol2 | 114 - .../input/forcefield/CHEMBL3265008/L1.frcmod | 374 - .../input/forcefield/CHEMBL3265008/L1.mol2 | 108 - .../input/forcefield/CHEMBL3265008/L2.frcmod | 374 - 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.../forcefield/CHEMBL3265011/leaprc_header | 54 - .../input/forcefield/CHEMBL3265011/ligand.ac | 107 - .../forcefield/CHEMBL3265011/ligand.stxff | 154 - .../forcefield/CHEMBL3265011/vacuum.frcmod | 395 - .../forcefield/CHEMBL3265011/vacuum.mol2 | 114 - .../forcefield/CHEMBL3265011/vacuum.stxff | 4 - .../CHEMBL3265011/vacuum_gaff.frcmod | 395 - .../CHEMBL3265011/vacuum_stxat.mol2 | 114 - .../CHEMBL3265011/vacuum_sybyl.mol2 | 114 - .../input/forcefield/CHEMBL3265012/L1.frcmod | 374 - .../input/forcefield/CHEMBL3265012/L1.mol2 | 108 - .../input/forcefield/CHEMBL3265012/L2.frcmod | 374 - .../input/forcefield/CHEMBL3265012/L2.mol2 | 108 - .../forcefield/CHEMBL3265012/leaprc_header | 51 - .../input/forcefield/CHEMBL3265012/ligand.ac | 101 - .../forcefield/CHEMBL3265012/ligand.stxff | 150 - .../forcefield/CHEMBL3265012/vacuum.frcmod | 374 - .../forcefield/CHEMBL3265012/vacuum.mol2 | 108 - .../forcefield/CHEMBL3265012/vacuum.stxff | 4 - .../CHEMBL3265012/vacuum_gaff.frcmod | 374 - .../CHEMBL3265012/vacuum_stxat.mol2 | 108 - .../CHEMBL3265012/vacuum_sybyl.mol2 | 108 - .../input/forcefield/CHEMBL3265013/L1.frcmod | 395 - .../input/forcefield/CHEMBL3265013/L1.mol2 | 114 - .../input/forcefield/CHEMBL3265013/L2.frcmod | 395 - .../input/forcefield/CHEMBL3265013/L2.mol2 | 114 - .../forcefield/CHEMBL3265013/leaprc_header | 54 - .../input/forcefield/CHEMBL3265013/ligand.ac | 107 - .../forcefield/CHEMBL3265013/ligand.stxff | 154 - .../forcefield/CHEMBL3265013/vacuum.frcmod | 395 - .../forcefield/CHEMBL3265013/vacuum.mol2 | 114 - .../forcefield/CHEMBL3265013/vacuum.stxff | 4 - .../CHEMBL3265013/vacuum_gaff.frcmod | 395 - .../CHEMBL3265013/vacuum_stxat.mol2 | 114 - .../CHEMBL3265013/vacuum_sybyl.mol2 | 114 - .../input/forcefield/CHEMBL3265014/L1.frcmod | 398 - .../input/forcefield/CHEMBL3265014/L1.mol2 | 116 - .../input/forcefield/CHEMBL3265014/L2.frcmod | 398 - .../input/forcefield/CHEMBL3265014/L2.mol2 | 116 - .../forcefield/CHEMBL3265014/leaprc_header | 55 - .../input/forcefield/CHEMBL3265014/ligand.ac | 109 - .../forcefield/CHEMBL3265014/ligand.stxff | 144 - .../forcefield/CHEMBL3265014/vacuum.frcmod | 398 - .../forcefield/CHEMBL3265014/vacuum.mol2 | 116 - .../forcefield/CHEMBL3265014/vacuum.stxff | 4 - .../CHEMBL3265014/vacuum_gaff.frcmod | 398 - .../CHEMBL3265014/vacuum_stxat.mol2 | 116 - .../CHEMBL3265014/vacuum_sybyl.mol2 | 116 - .../input/forcefield/CHEMBL3265015/L1.frcmod | 395 - .../input/forcefield/CHEMBL3265015/L1.mol2 | 114 - .../forcefield/CHEMBL3265015/leaprc_header | 54 - .../input/forcefield/CHEMBL3265015/ligand.ac | 107 - .../forcefield/CHEMBL3265015/ligand.stxff | 154 - .../forcefield/CHEMBL3265015/vacuum.frcmod | 395 - .../forcefield/CHEMBL3265015/vacuum.mol2 | 114 - .../forcefield/CHEMBL3265015/vacuum.stxff | 4 - .../CHEMBL3265015/vacuum_gaff.frcmod | 395 - .../CHEMBL3265015/vacuum_stxat.mol2 | 114 - .../CHEMBL3265015/vacuum_sybyl.mol2 | 114 - .../input/forcefield/CHEMBL3265016/L1.frcmod | 386 - .../input/forcefield/CHEMBL3265016/L1.mol2 | 109 - .../input/forcefield/CHEMBL3265016/L2.frcmod | 386 - .../input/forcefield/CHEMBL3265016/L2.mol2 | 109 - .../forcefield/CHEMBL3265016/leaprc_header | 51 - .../input/forcefield/CHEMBL3265016/ligand.ac | 102 - .../forcefield/CHEMBL3265016/ligand.stxff | 158 - .../forcefield/CHEMBL3265016/vacuum.frcmod | 386 - .../forcefield/CHEMBL3265016/vacuum.mol2 | 109 - .../forcefield/CHEMBL3265016/vacuum.stxff | 4 - .../CHEMBL3265016/vacuum_gaff.frcmod | 386 - .../CHEMBL3265016/vacuum_stxat.mol2 | 109 - .../CHEMBL3265016/vacuum_sybyl.mol2 | 109 - .../input/forcefield/CHEMBL3265017/L1.frcmod | 376 - .../input/forcefield/CHEMBL3265017/L1.mol2 | 107 - .../input/forcefield/CHEMBL3265017/L2.frcmod | 376 - .../input/forcefield/CHEMBL3265017/L2.mol2 | 107 - .../forcefield/CHEMBL3265017/leaprc_header | 50 - .../input/forcefield/CHEMBL3265017/ligand.ac | 100 - .../forcefield/CHEMBL3265017/ligand.stxff | 151 - .../forcefield/CHEMBL3265017/vacuum.frcmod | 376 - .../forcefield/CHEMBL3265017/vacuum.mol2 | 107 - .../forcefield/CHEMBL3265017/vacuum.stxff | 4 - .../CHEMBL3265017/vacuum_gaff.frcmod | 376 - .../CHEMBL3265017/vacuum_stxat.mol2 | 107 - .../CHEMBL3265017/vacuum_sybyl.mol2 | 107 - .../input/forcefield/CHEMBL3265018/L1.frcmod | 376 - .../input/forcefield/CHEMBL3265018/L1.mol2 | 107 - .../forcefield/CHEMBL3265018/leaprc_header | 50 - .../input/forcefield/CHEMBL3265018/ligand.ac | 100 - .../forcefield/CHEMBL3265018/ligand.stxff | 156 - .../forcefield/CHEMBL3265018/vacuum.frcmod | 376 - .../forcefield/CHEMBL3265018/vacuum.mol2 | 107 - .../forcefield/CHEMBL3265018/vacuum.stxff | 4 - .../CHEMBL3265018/vacuum_gaff.frcmod | 376 - .../CHEMBL3265018/vacuum_stxat.mol2 | 107 - .../CHEMBL3265018/vacuum_sybyl.mol2 | 107 - .../input/forcefield/CHEMBL3265019/L1.frcmod | 367 - .../input/forcefield/CHEMBL3265019/L1.mol2 | 105 - .../input/forcefield/CHEMBL3265019/L2.frcmod | 367 - .../input/forcefield/CHEMBL3265019/L2.mol2 | 105 - .../forcefield/CHEMBL3265019/leaprc_header | 49 - .../input/forcefield/CHEMBL3265019/ligand.ac | 98 - .../forcefield/CHEMBL3265019/ligand.stxff | 148 - .../forcefield/CHEMBL3265019/vacuum.frcmod | 367 - .../forcefield/CHEMBL3265019/vacuum.mol2 | 105 - .../forcefield/CHEMBL3265019/vacuum.stxff | 4 - .../CHEMBL3265019/vacuum_gaff.frcmod | 367 - .../CHEMBL3265019/vacuum_stxat.mol2 | 105 - .../CHEMBL3265019/vacuum_sybyl.mol2 | 105 - .../input/forcefield/CHEMBL3265020/L1.frcmod | 386 - .../input/forcefield/CHEMBL3265020/L1.mol2 | 109 - .../input/forcefield/CHEMBL3265020/L2.frcmod | 386 - .../input/forcefield/CHEMBL3265020/L2.mol2 | 109 - .../forcefield/CHEMBL3265020/leaprc_header | 51 - .../input/forcefield/CHEMBL3265020/ligand.ac | 102 - .../forcefield/CHEMBL3265020/ligand.stxff | 145 - .../forcefield/CHEMBL3265020/vacuum.frcmod | 386 - .../forcefield/CHEMBL3265020/vacuum.mol2 | 109 - .../forcefield/CHEMBL3265020/vacuum.stxff | 4 - .../CHEMBL3265020/vacuum_gaff.frcmod | 386 - 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delete mode 100644 atm/syk/scripts/asyncre_template.cntl delete mode 100644 atm/syk/scripts/asyncre_template.cntl~ delete mode 100644 atm/syk/scripts/atom-cntl.template delete mode 100644 atm/syk/scripts/atom-cntl.template~ delete mode 100644 atm/syk/scripts/free_energies_template.sh delete mode 100644 atm/syk/scripts/ligands.list delete mode 100644 atm/syk/scripts/notes delete mode 100644 atm/syk/scripts/notes~ delete mode 100644 atm/syk/scripts/prep_template.sh delete mode 100644 atm/syk/scripts/refatoms.list delete mode 100644 atm/syk/scripts/run-farm-4gpus-template.sh delete mode 100644 atm/syk/scripts/run_template.sh delete mode 100644 atm/syk/scripts/run_template.sh~ delete mode 100644 atm/syk/scripts/setup-atm.sh delete mode 100644 atm/syk/scripts/setup-atm.sh~ delete mode 100644 atm/syk/scripts/setup-settings.sh delete mode 100644 atm/syk/scripts/setup-settings.sh~ delete mode 100644 atm/syk/scripts/uwham_analysis.R diff --git a/atm/cdk8/001.prep/ligands/13/ligand.sdf b/atm/cdk8/001.prep/ligands/13/ligand.sdf deleted file mode 100644 index d1e44ff..0000000 --- a/atm/cdk8/001.prep/ligands/13/ligand.sdf +++ /dev/null @@ -1,109 +0,0 @@ -13 - RDKit 3D - - 47 50 0 0 1 0 0 0 0 0999 V2000 - -2.2088 12.9419 -10.9697 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.1904 14.4671 -10.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6992 12.5876 -10.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6826 12.4744 -12.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5107 14.9139 -11.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3443 13.7200 -11.5243 N 0 0 0 0 0 0 0 0 0 0 0 0 - -6.3525 12.3601 -12.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9727 11.7556 -13.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7097 10.5633 -13.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5001 11.8056 -10.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8506 12.3073 -14.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5377 13.6382 -12.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9500 14.5444 -12.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2308 10.6159 -10.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8083 10.0113 -11.7524 C 0 0 0 0 0 0 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17 1 0 - 16 38 1 0 - 17 18 2 0 - 18 19 1 0 - 19 20 1 0 - 19 39 1 0 - 19 40 1 0 - 20 21 2 0 - 20 25 1 0 - 21 24 1 0 - 21 41 1 0 - 22 23 1 0 - 22 24 2 0 - 22 42 1 0 - 23 25 2 0 - 23 26 1 0 - 24 43 1 0 - 25 44 1 0 - 26 45 1 0 - 26 46 1 0 - 26 47 1 0 -M END -> (1) -13 - -> (1) -0.006 - -$$$$ diff --git a/atm/cdk8/001.prep/ligands/13/ligand_backup.sdf b/atm/cdk8/001.prep/ligands/13/ligand_backup.sdf deleted file mode 100644 index 5816f00..0000000 --- a/atm/cdk8/001.prep/ligands/13/ligand_backup.sdf +++ /dev/null @@ -1,109 +0,0 @@ -13 - OpenBabel10092011423D -Structure written by MMmdl. - 47 50 0 0 1 0 0 0 0 0999 V2000 - -2.2088 12.9419 -10.9697 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.1904 14.4671 -10.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6992 12.5876 -10.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6826 12.4744 -12.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5107 14.9139 -11.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3443 13.7200 -11.5243 N 0 0 0 0 0 0 0 0 0 0 0 0 - -6.3525 12.3601 -12.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9727 11.7556 -13.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7097 10.5633 -13.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5001 11.8056 -10.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8506 12.3073 -14.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5377 13.6382 -12.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9500 14.5444 -12.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2308 10.6159 -10.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8083 10.0113 -11.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4200 8.8675 -11.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2847 8.7400 -9.9757 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6047 9.7473 -9.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3264 9.8951 -8.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9604 10.4805 -7.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8075 9.7596 -8.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4358 11.5809 -7.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5835 12.3061 -6.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5481 10.3107 -7.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8471 11.7541 -7.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4650 13.6954 -6.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6125 12.4839 -10.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1549 14.8184 -9.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3157 14.8975 -11.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9463 12.5683 -9.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8737 11.6025 -11.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8317 12.8970 -12.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3143 15.2104 -12.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9412 15.7445 -11.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1761 10.1015 -13.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.0592 12.2786 -9.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3831 11.8565 -15.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9260 8.1741 -11.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.0952 10.5284 -7.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.4226 8.9158 -7.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8834 8.7772 -8.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4582 12.0019 -7.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6526 9.7492 -8.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7368 12.3185 -6.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5360 14.1747 -6.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5030 13.6559 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a/atm/cdk8/001.prep/ligands/14/ligand.sdf b/atm/cdk8/001.prep/ligands/14/ligand.sdf deleted file mode 100644 index 7b2d4be..0000000 --- a/atm/cdk8/001.prep/ligands/14/ligand.sdf +++ /dev/null @@ -1,81 +0,0 @@ -14 - RDKit 3D - - 34 35 0 0 1 0 0 0 0 0999 V2000 - -6.3887 12.3647 -12.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.4962 11.8202 -10.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7456 10.5858 -13.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.0126 11.7716 -13.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8340 10.0285 -11.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2471 10.6293 -10.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6099 9.7738 -9.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2971 8.7499 -9.9997 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4324 8.8805 -11.3156 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3321 9.9039 -8.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4077 13.6374 -11.5161 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4400 14.7362 -11.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5080 13.5935 -12.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8585 14.4899 -13.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 - 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12 34 1 0 - 13 14 2 0 - 15 16 2 0 - 15 20 1 0 - 16 17 1 0 - 16 35 1 0 - 17 18 2 0 - 17 21 1 0 - 18 19 1 0 - 18 23 1 0 - 19 20 2 0 - 19 36 1 0 - 20 37 1 0 - 21 22 1 0 - 22 38 1 0 - 22 39 1 0 - 22 40 1 0 - 23 24 1 0 - 24 41 1 0 - 24 42 1 0 - 24 43 1 0 -M END -> (1) -15 - -> (1) -2.5 - -$$$$ diff --git a/atm/cdk8/001.prep/ligands/15/ligand_backup.sdf b/atm/cdk8/001.prep/ligands/15/ligand_backup.sdf deleted file mode 100644 index 6503e85..0000000 --- a/atm/cdk8/001.prep/ligands/15/ligand_backup.sdf +++ /dev/null @@ -1,100 +0,0 @@ -15 - OpenBabel10092011423D -Structure written by MMmdl. - 43 45 0 0 1 0 0 0 0 0999 V2000 - -6.3730 12.3647 -12.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5249 11.8167 -10.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7225 10.5819 -13.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9871 11.7813 -13.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8205 10.0150 -11.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2514 10.6217 -10.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6113 9.7463 -9.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2838 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-14.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9109 8.1585 -11.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.0978 10.5402 -7.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.4435 8.9306 -7.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1544 12.8539 -10.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4485 14.4035 -11.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6772 15.4626 -10.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4583 15.3250 -12.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7296 12.3147 -6.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6623 9.7270 -8.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8859 8.7827 -8.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6209 15.4399 -6.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1459 14.7973 -8.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6551 14.2645 -7.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2132 12.3981 -7.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2092 12.0638 -8.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7777 10.7513 -7.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 4 1 0 0 0 0 - 1 13 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 3 26 1 0 0 0 0 - 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0 0 0 - -6.5217 11.8105 -10.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7267 10.5778 -13.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9997 11.7772 -13.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8245 10.0105 -11.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2447 10.6240 -10.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6157 9.7479 -9.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2818 8.7335 -9.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4155 8.8614 -11.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3377 9.8874 -8.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4115 13.6449 -11.4457 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4644 14.7678 -11.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5490 13.6243 -12.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8784 14.5204 -12.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9596 10.4818 -7.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8460 11.7538 -7.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5819 12.3007 -6.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4335 11.5746 -7.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5461 10.3067 -7.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8068 9.7600 -8.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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0 0 0 0 0 0 0 0 0 - -6.5112 11.8116 -10.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7301 10.5824 -13.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9992 11.7782 -13.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8250 10.0166 -11.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2407 10.6266 -10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6094 9.7513 -9.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2849 8.7404 -9.9846 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4192 8.8674 -11.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3225 9.8872 -8.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3834 13.6199 -11.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4237 14.7282 -11.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5369 13.6139 -12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8771 14.5161 -12.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9516 10.5005 -7.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8803 11.7722 -7.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6129 12.3159 -6.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4418 11.5625 -7.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5059 10.2842 -7.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7935 9.7780 -8.0417 C 0 0 0 0 0 0 0 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diff --git a/atm/cdk8/001.prep/ligands/22/ligand.sdf b/atm/cdk8/001.prep/ligands/22/ligand.sdf deleted file mode 100644 index 1af8ada..0000000 --- a/atm/cdk8/001.prep/ligands/22/ligand.sdf +++ /dev/null @@ -1,112 +0,0 @@ -22 - RDKit 3D - - 48 52 0 0 1 0 0 0 0 0999 V2000 - -6.3943 12.3306 -11.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5449 11.7624 -10.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7389 10.5318 -13.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9892 11.7416 -13.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8445 9.9757 -11.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2758 10.5697 -10.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6401 9.7111 -9.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.3075 8.6850 -10.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4539 8.8245 -11.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3472 9.8680 -8.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5569 13.6094 -12.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9691 10.4796 -7.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8622 11.7497 -7.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6000 12.2988 -6.9070 C 0 0 0 0 0 0 0 0 0 0 0 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-6.4275 12.3453 -12.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.6105 11.7832 -10.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7405 10.5587 -13.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.0073 11.7527 -13.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8357 9.9872 -11.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2848 10.5993 -10.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6281 9.7307 -9.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2830 8.7083 -9.9969 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4214 8.8369 -11.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3299 9.8861 -8.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6020 13.8371 -11.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.6232 13.6419 -12.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9069 14.4516 -13.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9473 10.4903 -7.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8632 11.7421 -7.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5901 12.2560 -6.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4296 11.5300 -7.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5045 10.2730 -7.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7945 9.7703 -8.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0643 13.4351 -6.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7662 13.4536 -6.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3669 12.3336 -6.8391 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9435 12.0941 -6.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0340 12.9997 -10.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1550 14.1929 -9.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8070 15.0441 -11.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4251 14.7437 -8.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8009 14.9943 -8.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2751 12.2510 -9.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1947 10.1119 -13.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8796 12.2190 -14.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9146 8.1352 -11.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1022 10.5167 -7.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.4243 8.9304 -7.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7518 12.2958 -6.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6233 9.7099 -8.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9015 8.7955 -8.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6122 14.2555 -5.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3704 12.9492 -6.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6882 11.9370 -8.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6930 11.2211 -6.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7681 12.9512 -9.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5878 12.0194 -10.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0910 13.9881 -10.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1162 15.4759 -11.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5864 15.7240 -10.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7653 15.4448 -7.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4372 14.1236 -8.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3333 15.6922 -8.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 - 1 4 1 0 - 1 12 1 0 - 2 6 1 0 - 2 29 1 0 - 3 4 2 0 - 3 5 1 0 - 3 30 1 0 - 4 31 1 0 - 5 6 2 0 - 5 9 1 0 - 6 7 1 0 - 7 8 2 0 - 7 10 1 0 - 8 9 1 0 - 9 32 1 0 - 10 14 1 0 - 10 33 1 0 - 10 34 1 0 - 11 12 1 0 - 11 24 1 0 - 11 26 1 0 - 12 13 2 0 - 14 15 2 0 - 14 19 1 0 - 15 16 1 0 - 15 35 1 0 - 16 17 2 0 - 16 20 1 0 - 17 18 1 0 - 17 22 1 0 - 18 19 2 0 - 18 36 1 0 - 19 37 1 0 - 20 21 2 0 - 20 38 1 0 - 21 22 1 0 - 22 23 1 0 - 23 39 1 0 - 23 40 1 0 - 23 41 1 0 - 24 25 1 0 - 24 42 1 0 - 24 43 1 0 - 25 26 1 0 - 25 27 1 0 - 25 44 1 0 - 26 45 1 0 - 26 46 1 0 - 27 28 1 0 - 28 47 1 0 - 28 48 1 0 - 28 49 1 0 -M END -> (1) -45 - -> (1) -0.007 - -$$$$ diff --git a/atm/cdk8/001.prep/ligands/45/ligand_backup.sdf b/atm/cdk8/001.prep/ligands/45/ligand_backup.sdf deleted file mode 100644 index 1bb29e9..0000000 --- a/atm/cdk8/001.prep/ligands/45/ligand_backup.sdf +++ /dev/null @@ -1,114 +0,0 @@ -45 - OpenBabel10092011423D -Structure written by MMmdl. - 49 53 0 0 1 0 0 0 0 0999 V2000 - -6.4275 12.3453 -12.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.6105 11.7832 -10.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7405 10.5587 -13.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.0073 11.7527 -13.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8357 9.9872 -11.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2848 10.5993 -10.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6281 9.7307 -9.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2830 8.7083 -9.9969 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4214 8.8369 -11.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3299 9.8861 -8.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6020 13.8371 -11.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.6232 13.6419 -12.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9069 14.4516 -13.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9473 10.4903 -7.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8632 11.7421 -7.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5901 12.2560 -6.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4296 11.5300 -7.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5045 10.2730 -7.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7945 9.7703 -8.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0643 13.4351 -6.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7662 13.4536 -6.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3669 12.3336 -6.8391 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9435 12.0941 -6.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0340 12.9997 -10.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1550 14.1929 -9.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8070 15.0441 -11.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4251 14.7437 -8.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8009 14.9943 -8.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2751 12.2510 -9.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1947 10.1119 -13.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8796 12.2190 -14.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9146 8.1352 -11.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1022 10.5167 -7.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.4243 8.9304 -7.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7518 12.2958 -6.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6233 9.7099 -8.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9015 8.7955 -8.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6122 14.2555 -5.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3704 12.9492 -6.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6882 11.9370 -8.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6930 11.2211 -6.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7681 12.9512 -9.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5878 12.0194 -10.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0910 13.9881 -10.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1162 15.4759 -11.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5864 15.7240 -10.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7653 15.4448 -7.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4372 14.1236 -8.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3333 15.6922 -8.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 4 1 0 0 0 0 - 1 12 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 29 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 3 30 1 0 0 0 0 - 4 31 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 9 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 10 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 32 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 33 1 0 0 0 0 - 10 34 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 24 1 0 0 0 0 - 11 26 1 0 0 0 0 - 12 13 2 0 0 0 0 - 14 15 2 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 35 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 20 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 36 1 0 0 0 0 - 19 37 1 0 0 0 0 - 20 21 2 0 0 0 0 - 20 38 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 23 39 1 0 0 0 0 - 23 40 1 0 0 0 0 - 23 41 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 42 1 0 0 0 0 - 24 43 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 1 0 0 0 0 - 25 44 1 0 0 0 0 - 26 45 1 0 0 0 0 - 26 46 1 0 0 0 0 - 27 28 1 0 0 0 0 - 28 47 1 0 0 0 0 - 28 48 1 0 0 0 0 - 28 49 1 0 0 0 0 -M END -> -45 - -> -0.007 - -$$$$ diff --git a/atm/cdk8/001.prep/proteins/cdk8/5hnb-chainA-prepared.pdb b/atm/cdk8/001.prep/proteins/cdk8/5hnb-chainA-prepared.pdb deleted file mode 100644 index 9bad04c..0000000 --- a/atm/cdk8/001.prep/proteins/cdk8/5hnb-chainA-prepared.pdb +++ /dev/null @@ -1,6501 +0,0 @@ -HEADER TRANSFERASE 18-JAN-16 5HNB -REMARK 4 5HNB COMPLIES WITH FORMAT V. 3.30, -REMARK 888 -REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) -TITLE CDK8-CYCC IN COMPLEX WITH -TITLE 2 [6-HYDROXY-3-(3-METHYL-BENZYL)-1H-INDAZOL-5- -TITLE 3 YL]-((S)-3-HYDROXY-PYRROLIDIN-1-YL)-METHANONE -EXPDTA X-RAY DIFFRACTION -REMARK 2 RESOLUTION. 2.35 ANGSTROMS -REMARK 200 TEMPERATURE (KELVIN) : 100.00 -REMARK 200 PH : 6.90 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 -CRYST1 71.232 71.439 171.000 90.00 90.00 90.00 P 21 21 21 4 -MODEL 1 -ATOM 1 CH3 ACE A -3 -27.917 32.018 -23.890 1.00 0.00 C -ATOM 2 C ACE A -3 -28.283 32.633 -25.235 1.00 0.00 C -ATOM 3 O ACE A -3 -28.783 31.927 -26.108 1.00 0.00 O -ATOM 4 1H ACE A -3 -28.260 30.985 -23.832 1.00 0.00 H -ATOM 5 2H ACE A -3 -26.835 32.021 -23.755 1.00 0.00 H -ATOM 6 3H ACE A -3 -28.369 32.581 -23.074 1.00 0.00 H -ATOM 7 N ASP A -2 -28.019 33.945 -25.374 1.00 99.89 N -ATOM 8 CA ASP A -2 -28.148 34.777 -26.580 1.00 99.82 C -ATOM 9 C ASP A -2 -29.616 35.064 -26.975 1.00 98.93 C -ATOM 10 O ASP A -2 -30.468 34.176 -26.938 1.00 99.12 O -ATOM 11 CB ASP A -2 -27.328 34.208 -27.773 1.00 99.99 C -ATOM 12 CG ASP A -2 -27.149 35.140 -28.980 1.00102.11 C -ATOM 13 OD1 ASP A -2 -27.233 36.375 -28.797 1.00104.87 O -ATOM 14 OD2 ASP A -2 -26.883 34.595 -30.074 1.00102.65 O1- -ATOM 15 H2 ASP A -2 -27.625 34.431 -24.582 1.00 0.00 H -ATOM 16 HA ASP A -2 -27.698 35.729 -26.292 1.00 0.00 H -ATOM 17 HB3 ASP A -2 -27.837 33.316 -28.131 1.00 0.00 H -ATOM 18 HB2 ASP A -2 -26.339 33.905 -27.431 1.00 0.00 H -ATOM 19 N ASP A -1 -29.855 36.315 -27.399 1.00 97.25 N -ATOM 20 CA ASP A -1 -31.112 36.790 -27.989 1.00 95.10 C -ATOM 21 C ASP A -1 -31.298 36.309 -29.441 1.00 93.24 C -ATOM 22 O ASP A -1 -32.440 36.113 -29.856 1.00 93.78 O -ATOM 23 CB ASP A -1 -31.254 38.333 -27.941 0.00 94.86 C -ATOM 24 CG ASP A -1 -30.973 38.975 -26.576 0.00 94.83 C -ATOM 25 OD1 ASP A -1 -31.285 38.330 -25.551 0.00 94.84 O -ATOM 26 OD2 ASP A -1 -30.538 40.147 -26.586 0.00 94.81 O1- -ATOM 27 H ASP A -1 -29.090 36.975 -27.411 1.00 0.00 H -ATOM 28 HA ASP A -1 -31.932 36.367 -27.405 1.00 0.00 H -ATOM 29 HB3 ASP A -1 -32.256 38.630 -28.254 1.00 0.00 H -ATOM 30 HB2 ASP A -1 -30.552 38.765 -28.656 1.00 0.00 H -ATOM 31 N LYS A 0 -30.188 36.140 -30.185 1.00 90.20 N -ATOM 32 CA LYS A 0 -30.193 35.744 -31.597 1.00 87.63 C -ATOM 33 C LYS A 0 -30.311 34.213 -31.782 1.00 84.61 C -ATOM 34 O LYS A 0 -30.714 33.776 -32.860 1.00 85.29 O -ATOM 35 CB LYS A 0 -28.938 36.328 -32.297 1.00 87.75 C -ATOM 36 CG LYS A 0 -29.192 36.966 -33.681 1.00 87.49 C -ATOM 37 CD LYS A 0 -29.793 36.022 -34.735 1.00 85.50 C -ATOM 38 CE LYS A 0 -29.849 36.631 -36.141 1.00 83.19 C -ATOM 39 NZ LYS A 0 -30.485 35.701 -37.090 1.00 76.42 N1+ -ATOM 40 H LYS A 0 -29.281 36.312 -29.771 1.00 0.00 H -ATOM 41 HA LYS A 0 -31.075 36.186 -32.063 1.00 0.00 H -ATOM 42 HB3 LYS A 0 -28.147 35.582 -32.363 1.00 0.00 H -ATOM 43 HB2 LYS A 0 -28.516 37.119 -31.674 1.00 0.00 H -ATOM 44 HG3 LYS A 0 -28.248 37.362 -34.055 1.00 0.00 H -ATOM 45 HG2 LYS A 0 -29.848 37.829 -33.559 1.00 0.00 H -ATOM 46 HD3 LYS A 0 -30.811 35.764 -34.442 1.00 0.00 H -ATOM 47 HD2 LYS A 0 -29.223 35.093 -34.758 1.00 0.00 H -ATOM 48 HE3 LYS A 0 -28.843 36.864 -36.492 1.00 0.00 H -ATOM 49 HE2 LYS A 0 -30.414 37.563 -36.130 1.00 0.00 H -ATOM 50 HZ1 LYS A 0 -31.436 35.522 -36.801 1.00 0.00 H -ATOM 51 HZ2 LYS A 0 -30.483 36.103 -38.017 1.00 0.00 H -ATOM 52 HZ3 LYS A 0 -29.978 34.827 -37.098 1.00 0.00 H -ATOM 53 N MET A 1 -30.008 33.414 -30.741 1.00 79.72 N -ATOM 54 CA MET A 1 -30.326 31.982 -30.705 1.00 76.49 C -ATOM 55 C MET A 1 -31.835 31.762 -30.524 1.00 72.23 C -ATOM 56 O MET A 1 -32.493 32.550 -29.841 1.00 73.31 O -ATOM 57 CB MET A 1 -29.557 31.285 -29.564 1.00 76.38 C -ATOM 58 CG MET A 1 -28.063 31.101 -29.855 1.00 77.28 C -ATOM 59 SD MET A 1 -27.158 30.253 -28.535 1.00 79.10 S -ATOM 60 CE MET A 1 -25.465 30.584 -29.082 1.00 72.83 C -ATOM 61 H MET A 1 -29.679 33.824 -29.879 1.00 0.00 H -ATOM 62 HA MET A 1 -30.027 31.529 -31.652 1.00 0.00 H -ATOM 63 HB3 MET A 1 -29.984 30.299 -29.374 1.00 0.00 H -ATOM 64 HB2 MET A 1 -29.689 31.845 -28.638 1.00 0.00 H -ATOM 65 HG3 MET A 1 -27.596 32.067 -30.029 1.00 0.00 H -ATOM 66 HG2 MET A 1 -27.932 30.529 -30.774 1.00 0.00 H -ATOM 67 HE1 MET A 1 -24.749 30.126 -28.400 1.00 0.00 H -ATOM 68 HE2 MET A 1 -25.302 30.179 -30.081 1.00 0.00 H -ATOM 69 HE3 MET A 1 -25.280 31.659 -29.108 1.00 0.00 H -ATOM 70 N ASP A 2 -32.339 30.665 -31.115 1.00 67.65 N -ATOM 71 CA ASP A 2 -33.716 30.196 -30.966 1.00 64.97 C -ATOM 72 C ASP A 2 -34.000 29.802 -29.501 1.00 62.71 C -ATOM 73 O ASP A 2 -33.214 29.063 -28.905 1.00 60.30 O -ATOM 74 CB ASP A 2 -34.015 29.047 -31.959 1.00 65.65 C -ATOM 75 CG ASP A 2 -35.413 28.436 -31.816 1.00 64.38 C -ATOM 76 OD1 ASP A 2 -36.387 29.208 -31.943 1.00 62.65 O -ATOM 77 OD2 ASP A 2 -35.479 27.207 -31.601 1.00 62.24 O1- -ATOM 78 H ASP A 2 -31.728 30.067 -31.652 1.00 0.00 H -ATOM 79 HA ASP A 2 -34.366 31.034 -31.228 1.00 0.00 H -ATOM 80 HB3 ASP A 2 -33.269 28.261 -31.847 1.00 0.00 H -ATOM 81 HB2 ASP A 2 -33.906 29.392 -32.987 1.00 0.00 H -ATOM 82 N TYR A 3 -35.121 30.312 -28.965 1.00 60.24 N -ATOM 83 CA TYR A 3 -35.554 30.101 -27.585 1.00 58.15 C -ATOM 84 C TYR A 3 -35.938 28.642 -27.282 1.00 55.62 C -ATOM 85 O TYR A 3 -35.576 28.151 -26.214 1.00 56.13 O -ATOM 86 CB TYR A 3 -36.694 31.084 -27.246 1.00 58.58 C -ATOM 87 CG TYR A 3 -37.257 30.953 -25.840 1.00 62.63 C -ATOM 88 CD1 TYR A 3 -36.545 31.481 -24.743 1.00 63.37 C -ATOM 89 CD2 TYR A 3 -38.477 30.277 -25.623 1.00 63.35 C -ATOM 90 CE1 TYR A 3 -37.050 31.335 -23.436 1.00 66.20 C -ATOM 91 CE2 TYR A 3 -38.980 30.129 -24.317 1.00 67.24 C -ATOM 92 CZ TYR A 3 -38.268 30.659 -23.223 1.00 66.55 C -ATOM 93 OH TYR A 3 -38.755 30.507 -21.957 1.00 66.99 O -ATOM 94 H TYR A 3 -35.722 30.887 -29.539 1.00 0.00 H -ATOM 95 HA TYR A 3 -34.707 30.354 -26.944 1.00 0.00 H -ATOM 96 HB3 TYR A 3 -37.511 30.956 -27.959 1.00 0.00 H -ATOM 97 HB2 TYR A 3 -36.343 32.109 -27.377 1.00 0.00 H -ATOM 98 HD1 TYR A 3 -35.607 31.992 -24.901 1.00 0.00 H -ATOM 99 HD2 TYR A 3 -39.024 29.858 -26.456 1.00 0.00 H -ATOM 100 HE1 TYR A 3 -36.498 31.738 -22.601 1.00 0.00 H -ATOM 101 HE2 TYR A 3 -39.910 29.604 -24.156 1.00 0.00 H -ATOM 102 HH TYR A 3 -38.193 30.902 -21.286 1.00 0.00 H -ATOM 103 N ASP A 4 -36.641 27.981 -28.218 1.00 54.29 N -ATOM 104 CA ASP A 4 -37.094 26.589 -28.096 1.00 53.80 C -ATOM 105 C ASP A 4 -35.919 25.597 -28.046 1.00 53.46 C -ATOM 106 O ASP A 4 -35.922 24.702 -27.202 1.00 55.20 O -ATOM 107 CB ASP A 4 -38.123 26.171 -29.176 1.00 54.35 C -ATOM 108 CG ASP A 4 -39.329 27.109 -29.332 1.00 54.65 C -ATOM 109 OD1 ASP A 4 -39.606 27.888 -28.392 1.00 56.05 O -ATOM 110 OD2 ASP A 4 -40.003 26.979 -30.376 1.00 57.31 O1- -ATOM 111 H ASP A 4 -36.901 28.454 -29.073 1.00 0.00 H -ATOM 112 HA ASP A 4 -37.608 26.515 -27.136 1.00 0.00 H -ATOM 113 HB3 ASP A 4 -38.499 25.172 -28.953 1.00 0.00 H -ATOM 114 HB2 ASP A 4 -37.613 26.127 -30.139 1.00 0.00 H -ATOM 115 N PHE A 5 -34.916 25.825 -28.910 1.00 52.64 N -ATOM 116 CA PHE A 5 -33.610 25.164 -28.924 1.00 51.91 C -ATOM 117 C PHE A 5 -32.827 25.317 -27.605 1.00 52.55 C -ATOM 118 O PHE A 5 -32.332 24.321 -27.079 1.00 52.94 O -ATOM 119 CB PHE A 5 -32.841 25.671 -30.166 1.00 52.34 C -ATOM 120 CG PHE A 5 -31.348 25.404 -30.265 1.00 51.68 C -ATOM 121 CD1 PHE A 5 -30.875 24.162 -30.738 1.00 51.84 C -ATOM 122 CD2 PHE A 5 -30.421 26.356 -29.787 1.00 54.36 C -ATOM 123 CE1 PHE A 5 -29.508 23.923 -30.806 1.00 53.61 C -ATOM 124 CE2 PHE A 5 -29.060 26.095 -29.855 1.00 54.99 C -ATOM 125 CZ PHE A 5 -28.605 24.888 -30.375 1.00 53.22 C -ATOM 126 H PHE A 5 -35.038 26.557 -29.600 1.00 0.00 H -ATOM 127 HA PHE A 5 -33.786 24.096 -29.059 1.00 0.00 H -ATOM 128 HB3 PHE A 5 -32.973 26.749 -30.242 1.00 0.00 H -ATOM 129 HB2 PHE A 5 -33.310 25.258 -31.060 1.00 0.00 H -ATOM 130 HD1 PHE A 5 -31.571 23.405 -31.068 1.00 0.00 H -ATOM 131 HD2 PHE A 5 -30.767 27.297 -29.382 1.00 0.00 H -ATOM 132 HE1 PHE A 5 -29.146 22.979 -31.186 1.00 0.00 H -ATOM 133 HE2 PHE A 5 -28.353 26.832 -29.503 1.00 0.00 H -ATOM 134 HZ PHE A 5 -27.545 24.692 -30.427 1.00 0.00 H -ATOM 135 N LYS A 6 -32.765 26.559 -27.093 1.00 53.54 N -ATOM 136 CA LYS A 6 -32.090 26.945 -25.854 1.00 54.38 C -ATOM 137 C LYS A 6 -32.649 26.239 -24.605 1.00 53.27 C -ATOM 138 O LYS A 6 -31.871 25.626 -23.873 1.00 52.13 O -ATOM 139 CB LYS A 6 -32.107 28.489 -25.747 1.00 55.42 C -ATOM 140 CG LYS A 6 -31.630 29.094 -24.413 1.00 58.50 C -ATOM 141 CD LYS A 6 -31.744 30.624 -24.415 1.00 59.76 C -ATOM 142 CE LYS A 6 -31.386 31.253 -23.062 0.00 59.59 C -ATOM 143 NZ LYS A 6 -31.426 32.724 -23.136 0.00 59.67 N1+ -ATOM 144 H LYS A 6 -33.207 27.315 -27.600 1.00 0.00 H -ATOM 145 HA LYS A 6 -31.048 26.637 -25.959 1.00 0.00 H -ATOM 146 HB3 LYS A 6 -33.123 28.839 -25.915 1.00 0.00 H -ATOM 147 HB2 LYS A 6 -31.515 28.906 -26.563 1.00 0.00 H -ATOM 148 HG3 LYS A 6 -30.598 28.796 -24.221 1.00 0.00 H -ATOM 149 HG2 LYS A 6 -32.225 28.709 -23.584 1.00 0.00 H -ATOM 150 HD3 LYS A 6 -32.761 30.910 -24.687 1.00 0.00 H -ATOM 151 HD2 LYS A 6 -31.099 31.030 -25.194 1.00 0.00 H -ATOM 152 HE3 LYS A 6 -30.391 30.943 -22.748 1.00 0.00 H -ATOM 153 HE2 LYS A 6 -32.083 30.918 -22.292 1.00 0.00 H -ATOM 154 HZ1 LYS A 6 -30.781 33.045 -23.845 1.00 0.00 H -ATOM 155 HZ2 LYS A 6 -32.359 33.026 -23.377 1.00 0.00 H -ATOM 156 HZ3 LYS A 6 -31.167 33.117 -22.242 1.00 0.00 H -ATOM 157 N VAL A 7 -33.973 26.337 -24.383 1.00 52.10 N -ATOM 158 CA VAL A 7 -34.638 25.773 -23.202 1.00 52.12 C -ATOM 159 C VAL A 7 -34.752 24.236 -23.230 1.00 50.95 C -ATOM 160 O VAL A 7 -34.751 23.635 -22.157 1.00 50.48 O -ATOM 161 CB VAL A 7 -36.051 26.369 -22.954 1.00 52.99 C -ATOM 162 CG1 VAL A 7 -35.989 27.886 -22.710 1.00 52.15 C -ATOM 163 CG2 VAL A 7 -37.113 26.009 -24.011 1.00 48.96 C -ATOM 164 H VAL A 7 -34.558 26.856 -25.026 1.00 0.00 H -ATOM 165 HA VAL A 7 -34.026 26.029 -22.336 1.00 0.00 H -ATOM 166 HB VAL A 7 -36.412 25.949 -22.014 1.00 0.00 H -ATOM 167 HG11 VAL A 7 -36.966 28.270 -22.420 1.00 0.00 H -ATOM 168 HG12 VAL A 7 -35.293 28.128 -21.907 1.00 0.00 H -ATOM 169 HG13 VAL A 7 -35.671 28.429 -23.600 1.00 0.00 H -ATOM 170 HG21 VAL A 7 -38.044 26.549 -23.836 1.00 0.00 H -ATOM 171 HG22 VAL A 7 -36.773 26.256 -25.013 1.00 0.00 H -ATOM 172 HG23 VAL A 7 -37.355 24.946 -24.002 1.00 0.00 H -ATOM 173 N LYS A 8 -34.796 23.627 -24.431 1.00 50.75 N -ATOM 174 CA LYS A 8 -34.742 22.176 -24.618 1.00 52.34 C -ATOM 175 C LYS A 8 -33.386 21.603 -24.179 1.00 52.73 C -ATOM 176 O LYS A 8 -33.368 20.669 -23.382 1.00 52.43 O -ATOM 177 CB LYS A 8 -35.103 21.812 -26.077 1.00 54.10 C -ATOM 178 CG LYS A 8 -34.975 20.323 -26.466 1.00 59.46 C -ATOM 179 CD LYS A 8 -35.824 19.364 -25.611 1.00 64.15 C -ATOM 180 CE LYS A 8 -35.755 17.916 -26.117 1.00 66.64 C -ATOM 181 NZ LYS A 8 -36.534 17.003 -25.263 1.00 63.69 N1+ -ATOM 182 H LYS A 8 -34.815 24.186 -25.275 1.00 0.00 H -ATOM 183 HA LYS A 8 -35.508 21.744 -23.971 1.00 0.00 H -ATOM 184 HB3 LYS A 8 -34.470 22.387 -26.754 1.00 0.00 H -ATOM 185 HB2 LYS A 8 -36.125 22.138 -26.277 1.00 0.00 H -ATOM 186 HG3 LYS A 8 -33.929 20.016 -26.431 1.00 0.00 H -ATOM 187 HG2 LYS A 8 -35.271 20.219 -27.511 1.00 0.00 H -ATOM 188 HD3 LYS A 8 -36.860 19.705 -25.607 1.00 0.00 H -ATOM 189 HD2 LYS A 8 -35.488 19.395 -24.574 1.00 0.00 H -ATOM 190 HE3 LYS A 8 -34.722 17.570 -26.148 1.00 0.00 H -ATOM 191 HE2 LYS A 8 -36.144 17.858 -27.134 1.00 0.00 H -ATOM 192 HZ1 LYS A 8 -36.129 16.962 -24.332 1.00 0.00 H -ATOM 193 HZ2 LYS A 8 -37.490 17.320 -25.200 1.00 0.00 H -ATOM 194 HZ3 LYS A 8 -36.513 16.073 -25.657 1.00 0.00 H -ATOM 195 N LEU A 9 -32.284 22.203 -24.660 1.00 51.57 N -ATOM 196 CA LEU A 9 -30.922 21.825 -24.279 1.00 51.43 C -ATOM 197 C LEU A 9 -30.624 22.065 -22.792 1.00 52.14 C -ATOM 198 O LEU A 9 -29.946 21.235 -22.197 1.00 53.27 O -ATOM 199 CB LEU A 9 -29.895 22.574 -25.151 1.00 49.75 C -ATOM 200 CG LEU A 9 -29.860 22.126 -26.625 1.00 50.30 C -ATOM 201 CD1 LEU A 9 -29.034 23.124 -27.456 1.00 48.12 C -ATOM 202 CD2 LEU A 9 -29.363 20.672 -26.788 1.00 47.78 C -ATOM 203 H LEU A 9 -32.372 22.971 -25.313 1.00 0.00 H -ATOM 204 HA LEU A 9 -30.821 20.753 -24.453 1.00 0.00 H -ATOM 205 HB3 LEU A 9 -28.894 22.453 -24.735 1.00 0.00 H -ATOM 206 HB2 LEU A 9 -30.111 23.643 -25.102 1.00 0.00 H -ATOM 207 HG LEU A 9 -30.875 22.155 -27.020 1.00 0.00 H -ATOM 208 HD11 LEU A 9 -28.426 22.645 -28.223 1.00 0.00 H -ATOM 209 HD12 LEU A 9 -29.700 23.823 -27.961 1.00 0.00 H -ATOM 210 HD13 LEU A 9 -28.363 23.719 -26.836 1.00 0.00 H -ATOM 211 HD21 LEU A 9 -28.553 20.578 -27.511 1.00 0.00 H -ATOM 212 HD22 LEU A 9 -28.992 20.259 -25.851 1.00 0.00 H -ATOM 213 HD23 LEU A 9 -30.172 20.025 -27.129 1.00 0.00 H -ATOM 214 N SER A 10 -31.153 23.157 -22.212 1.00 51.36 N -ATOM 215 CA SER A 10 -31.006 23.490 -20.793 1.00 53.69 C -ATOM 216 C SER A 10 -31.756 22.516 -19.860 1.00 53.97 C -ATOM 217 O SER A 10 -31.255 22.233 -18.772 1.00 53.82 O -ATOM 218 CB SER A 10 -31.439 24.954 -20.577 1.00 53.61 C -ATOM 219 OG SER A 10 -31.195 25.391 -19.254 1.00 55.89 O -ATOM 220 H SER A 10 -31.693 23.804 -22.772 1.00 0.00 H -ATOM 221 HA SER A 10 -29.944 23.415 -20.550 1.00 0.00 H -ATOM 222 HB3 SER A 10 -32.500 25.077 -20.796 1.00 0.00 H -ATOM 223 HB2 SER A 10 -30.896 25.614 -21.254 1.00 0.00 H -ATOM 224 HG SER A 10 -31.783 24.916 -18.661 1.00 0.00 H -ATOM 225 N SER A 11 -32.919 22.012 -20.309 1.00 56.06 N -ATOM 226 CA SER A 11 -33.729 21.018 -19.602 1.00 57.18 C -ATOM 227 C SER A 11 -33.096 19.613 -19.636 1.00 57.73 C -ATOM 228 O SER A 11 -33.141 18.914 -18.625 1.00 57.72 O -ATOM 229 CB SER A 11 -35.156 21.025 -20.193 1.00 58.61 C -ATOM 230 OG SER A 11 -36.022 20.130 -19.523 1.00 58.27 O -ATOM 231 H SER A 11 -33.274 22.309 -21.208 1.00 0.00 H -ATOM 232 HA SER A 11 -33.799 21.324 -18.556 1.00 0.00 H -ATOM 233 HB3 SER A 11 -35.139 20.766 -21.252 1.00 0.00 H -ATOM 234 HB2 SER A 11 -35.587 22.024 -20.118 1.00 0.00 H -ATOM 235 HG SER A 11 -35.730 19.230 -19.693 1.00 0.00 H -ATOM 236 N GLU A 12 -32.522 19.235 -20.791 1.00 57.88 N -ATOM 237 CA GLU A 12 -31.910 17.925 -21.026 1.00 58.93 C -ATOM 238 C GLU A 12 -30.466 17.808 -20.508 1.00 59.09 C -ATOM 239 O GLU A 12 -30.030 16.682 -20.268 1.00 59.58 O -ATOM 240 CB GLU A 12 -31.953 17.610 -22.539 1.00 59.09 C -ATOM 241 CG GLU A 12 -33.366 17.418 -23.134 1.00 64.18 C -ATOM 242 CD GLU A 12 -34.141 16.207 -22.611 1.00 67.27 C -ATOM 243 OE1 GLU A 12 -33.502 15.265 -22.097 1.00 67.20 O -ATOM 244 OE2 GLU A 12 -35.383 16.244 -22.766 1.00 71.01 O1- -ATOM 245 H GLU A 12 -32.546 19.860 -21.586 1.00 0.00 H -ATOM 246 HA GLU A 12 -32.490 17.170 -20.493 1.00 0.00 H -ATOM 247 HB3 GLU A 12 -31.356 16.722 -22.755 1.00 0.00 H -ATOM 248 HB2 GLU A 12 -31.466 18.421 -23.084 1.00 0.00 H -ATOM 249 HG3 GLU A 12 -33.285 17.318 -24.216 1.00 0.00 H -ATOM 250 HG2 GLU A 12 -33.976 18.299 -22.950 1.00 0.00 H -ATOM 251 N ARG A 13 -29.745 18.937 -20.366 1.00 59.87 N -ATOM 252 CA ARG A 13 -28.331 18.960 -19.982 1.00 60.88 C -ATOM 253 C ARG A 13 -28.111 18.470 -18.547 1.00 60.76 C -ATOM 254 O ARG A 13 -28.602 19.082 -17.598 1.00 60.82 O -ATOM 255 CB ARG A 13 -27.704 20.350 -20.242 1.00 60.86 C -ATOM 256 CG ARG A 13 -26.251 20.512 -19.743 1.00 59.97 C -ATOM 257 CD ARG A 13 -25.475 21.662 -20.403 1.00 61.09 C -ATOM 258 NE ARG A 13 -26.166 22.955 -20.307 1.00 62.81 N -ATOM 259 CZ ARG A 13 -26.862 23.549 -21.293 1.00 60.04 C -ATOM 260 NH1 ARG A 13 -26.965 22.995 -22.510 1.00 56.89 N -ATOM 261 NH2 ARG A 13 -27.462 24.722 -21.058 1.00 60.13 N1+ -ATOM 262 H ARG A 13 -30.167 19.830 -20.576 1.00 0.00 H -ATOM 263 HA ARG A 13 -27.826 18.269 -20.660 1.00 0.00 H -ATOM 264 HB3 ARG A 13 -28.323 21.131 -19.797 1.00 0.00 H -ATOM 265 HB2 ARG A 13 -27.710 20.523 -21.317 1.00 0.00 H -ATOM 266 HG3 ARG A 13 -25.742 19.607 -20.076 1.00 0.00 H -ATOM 267 HG2 ARG A 13 -26.155 20.521 -18.657 1.00 0.00 H -ATOM 268 HD3 ARG A 13 -25.056 21.425 -21.382 1.00 0.00 H -ATOM 269 HD2 ARG A 13 -24.608 21.828 -19.763 1.00 0.00 H -ATOM 270 HE ARG A 13 -26.127 23.403 -19.402 1.00 0.00 H -ATOM 271 HH12 ARG A 13 -27.474 23.460 -23.248 1.00 0.00 H -ATOM 272 HH11 ARG A 13 -26.521 22.109 -22.699 1.00 0.00 H -ATOM 273 HH22 ARG A 13 -27.977 25.189 -21.790 1.00 0.00 H -ATOM 274 HH21 ARG A 13 -27.396 25.155 -20.148 1.00 0.00 H -ATOM 275 N GLU A 14 -27.326 17.389 -18.454 1.00 61.29 N -ATOM 276 CA GLU A 14 -26.812 16.809 -17.224 1.00 62.84 C -ATOM 277 C GLU A 14 -25.809 17.760 -16.562 1.00 62.60 C -ATOM 278 O GLU A 14 -24.864 18.200 -17.220 1.00 62.58 O -ATOM 279 CB GLU A 14 -26.127 15.480 -17.577 1.00 63.52 C -ATOM 280 CG GLU A 14 -27.111 14.386 -18.030 1.00 67.40 C -ATOM 281 CD GLU A 14 -26.370 13.192 -18.622 1.00 72.60 C -ATOM 282 OE1 GLU A 14 -25.909 13.335 -19.776 1.00 76.30 O -ATOM 283 OE2 GLU A 14 -26.243 12.171 -17.912 1.00 71.94 O1- -ATOM 284 H GLU A 14 -26.985 16.961 -19.304 1.00 0.00 H -ATOM 285 HA GLU A 14 -27.644 16.619 -16.542 1.00 0.00 H -ATOM 286 HB3 GLU A 14 -25.568 15.131 -16.713 1.00 0.00 H -ATOM 287 HB2 GLU A 14 -25.378 15.654 -18.353 1.00 0.00 H -ATOM 288 HG3 GLU A 14 -27.796 14.764 -18.788 1.00 0.00 H -ATOM 289 HG2 GLU A 14 -27.725 14.062 -17.189 1.00 0.00 H -ATOM 290 N ARG A 15 -26.038 18.038 -15.273 1.00 63.56 N -ATOM 291 CA ARG A 15 -25.156 18.858 -14.453 1.00 63.82 C -ATOM 292 C ARG A 15 -24.350 17.947 -13.520 1.00 63.39 C -ATOM 293 O ARG A 15 -24.878 16.941 -13.039 1.00 61.87 O -ATOM 294 CB ARG A 15 -25.973 19.882 -13.646 1.00 64.93 C -ATOM 295 CG ARG A 15 -27.026 20.661 -14.453 1.00 69.61 C -ATOM 296 CD ARG A 15 -27.718 21.737 -13.606 1.00 73.57 C -ATOM 297 NE ARG A 15 -28.881 22.303 -14.302 1.00 78.55 N -ATOM 298 CZ ARG A 15 -29.737 23.197 -13.779 1.00 80.27 C -ATOM 299 NH1 ARG A 15 -29.593 23.641 -12.522 1.00 79.10 N -ATOM 300 NH2 ARG A 15 -30.753 23.646 -14.526 1.00 78.39 N1+ -ATOM 301 H ARG A 15 -26.834 17.634 -14.802 1.00 0.00 H -ATOM 302 HA ARG A 15 -24.458 19.413 -15.082 1.00 0.00 H -ATOM 303 HB3 ARG A 15 -25.279 20.590 -13.200 1.00 0.00 H -ATOM 304 HB2 ARG A 15 -26.471 19.379 -12.820 1.00 0.00 H -ATOM 305 HG3 ARG A 15 -27.765 20.014 -14.927 1.00 0.00 H -ATOM 306 HG2 ARG A 15 -26.488 21.159 -15.260 1.00 0.00 H -ATOM 307 HD3 ARG A 15 -27.034 22.578 -13.488 1.00 0.00 H -ATOM 308 HD2 ARG A 15 -27.949 21.377 -12.603 1.00 0.00 H -ATOM 309 HE ARG A 15 -29.038 21.969 -15.242 1.00 0.00 H -ATOM 310 HH12 ARG A 15 -30.242 24.305 -12.126 1.00 0.00 H -ATOM 311 HH11 ARG A 15 -28.835 23.288 -11.954 1.00 0.00 H -ATOM 312 HH22 ARG A 15 -31.412 24.311 -14.147 1.00 0.00 H -ATOM 313 HH21 ARG A 15 -30.881 23.306 -15.468 1.00 0.00 H -ATOM 314 N VAL A 16 -23.086 18.326 -13.275 1.00 62.64 N -ATOM 315 CA VAL A 16 -22.146 17.574 -12.442 1.00 63.26 C -ATOM 316 C VAL A 16 -22.576 17.466 -10.961 1.00 63.85 C -ATOM 317 O VAL A 16 -22.387 16.407 -10.366 1.00 63.25 O -ATOM 318 CB VAL A 16 -20.709 18.162 -12.552 1.00 63.21 C -ATOM 319 CG1 VAL A 16 -20.554 19.580 -11.969 1.00 61.96 C -ATOM 320 CG2 VAL A 16 -19.639 17.229 -11.958 1.00 62.01 C -ATOM 321 H VAL A 16 -22.729 19.171 -13.701 1.00 0.00 H -ATOM 322 HA VAL A 16 -22.119 16.558 -12.843 1.00 0.00 H -ATOM 323 HB VAL A 16 -20.488 18.240 -13.617 1.00 0.00 H -ATOM 324 HG11 VAL A 16 -19.569 19.982 -12.193 1.00 0.00 H -ATOM 325 HG12 VAL A 16 -21.286 20.270 -12.387 1.00 0.00 H -ATOM 326 HG13 VAL A 16 -20.665 19.592 -10.886 1.00 0.00 H -ATOM 327 HG21 VAL A 16 -18.635 17.586 -12.187 1.00 0.00 H -ATOM 328 HG22 VAL A 16 -19.719 17.154 -10.874 1.00 0.00 H -ATOM 329 HG23 VAL A 16 -19.730 16.224 -12.370 1.00 0.00 H -ATOM 330 N GLU A 17 -23.187 18.533 -10.414 1.00 65.16 N -ATOM 331 CA GLU A 17 -23.705 18.593 -9.047 1.00 65.78 C -ATOM 332 C GLU A 17 -25.003 17.788 -8.841 1.00 66.79 C -ATOM 333 O GLU A 17 -25.255 17.372 -7.711 1.00 67.36 O -ATOM 334 CB GLU A 17 -23.824 20.065 -8.571 1.00 66.16 C -ATOM 335 CG GLU A 17 -24.932 20.961 -9.186 1.00 67.62 C -ATOM 336 CD GLU A 17 -24.693 21.489 -10.607 1.00 67.41 C -ATOM 337 OE1 GLU A 17 -23.621 21.207 -11.186 1.00 68.61 O -ATOM 338 OE2 GLU A 17 -25.603 22.193 -11.096 1.00 68.07 O1- -ATOM 339 H GLU A 17 -23.309 19.380 -10.959 1.00 0.00 H -ATOM 340 HA GLU A 17 -22.958 18.123 -8.404 1.00 0.00 H -ATOM 341 HB3 GLU A 17 -22.858 20.556 -8.695 1.00 0.00 H -ATOM 342 HB2 GLU A 17 -23.980 20.050 -7.492 1.00 0.00 H -ATOM 343 HG3 GLU A 17 -25.047 21.839 -8.550 1.00 0.00 H -ATOM 344 HG2 GLU A 17 -25.896 20.453 -9.159 1.00 0.00 H -ATOM 345 N ASP A 18 -25.783 17.560 -9.914 1.00 67.45 N -ATOM 346 CA ASP A 18 -27.005 16.745 -9.887 1.00 66.73 C -ATOM 347 C ASP A 18 -26.712 15.235 -9.914 1.00 66.29 C -ATOM 348 O ASP A 18 -27.405 14.494 -9.218 1.00 66.96 O -ATOM 349 CB ASP A 18 -28.027 17.105 -10.994 1.00 67.64 C -ATOM 350 CG ASP A 18 -28.472 18.573 -11.036 1.00 69.26 C -ATOM 351 OD1 ASP A 18 -28.288 19.283 -10.023 1.00 69.30 O -ATOM 352 OD2 ASP A 18 -29.050 18.946 -12.079 1.00 71.50 O1- -ATOM 353 H ASP A 18 -25.519 17.941 -10.811 1.00 0.00 H -ATOM 354 HA ASP A 18 -27.504 16.940 -8.935 1.00 0.00 H -ATOM 355 HB3 ASP A 18 -28.920 16.489 -10.882 1.00 0.00 H -ATOM 356 HB2 ASP A 18 -27.580 16.869 -11.962 1.00 0.00 H -ATOM 357 N LEU A 19 -25.708 14.805 -10.701 1.00 65.51 N -ATOM 358 CA LEU A 19 -25.347 13.391 -10.837 1.00 64.24 C -ATOM 359 C LEU A 19 -24.361 12.894 -9.770 1.00 62.53 C -ATOM 360 O LEU A 19 -24.381 11.695 -9.492 1.00 64.30 O -ATOM 361 CB LEU A 19 -24.750 13.110 -12.236 1.00 64.01 C -ATOM 362 CG LEU A 19 -25.719 13.218 -13.433 1.00 66.18 C -ATOM 363 CD1 LEU A 19 -25.018 12.717 -14.711 1.00 65.27 C -ATOM 364 CD2 LEU A 19 -27.055 12.479 -13.217 1.00 66.78 C -ATOM 365 H LEU A 19 -25.186 15.467 -11.260 1.00 0.00 H -ATOM 366 HA LEU A 19 -26.245 12.784 -10.713 1.00 0.00 H -ATOM 367 HB3 LEU A 19 -24.347 12.095 -12.239 1.00 0.00 H -ATOM 368 HB2 LEU A 19 -23.896 13.768 -12.407 1.00 0.00 H -ATOM 369 HG LEU A 19 -25.949 14.275 -13.576 1.00 0.00 H -ATOM 370 HD11 LEU A 19 -25.180 13.398 -15.539 1.00 0.00 H -ATOM 371 HD12 LEU A 19 -23.940 12.619 -14.581 1.00 0.00 H -ATOM 372 HD13 LEU A 19 -25.386 11.740 -15.026 1.00 0.00 H -ATOM 373 HD21 LEU A 19 -27.472 12.109 -14.155 1.00 0.00 H -ATOM 374 HD22 LEU A 19 -26.944 11.620 -12.554 1.00 0.00 H -ATOM 375 HD23 LEU A 19 -27.799 13.145 -12.780 1.00 0.00 H -ATOM 376 N PHE A 20 -23.507 13.777 -9.224 1.00 61.62 N -ATOM 377 CA PHE A 20 -22.411 13.391 -8.335 1.00 60.39 C -ATOM 378 C PHE A 20 -22.382 14.209 -7.042 1.00 59.92 C -ATOM 379 O PHE A 20 -22.633 15.415 -7.056 1.00 59.43 O -ATOM 380 CB PHE A 20 -21.055 13.487 -9.067 1.00 60.22 C -ATOM 381 CG PHE A 20 -20.821 12.400 -10.098 1.00 57.29 C -ATOM 382 CD1 PHE A 20 -20.378 11.127 -9.684 1.00 56.65 C -ATOM 383 CD2 PHE A 20 -21.211 12.588 -11.441 1.00 54.22 C -ATOM 384 CE1 PHE A 20 -20.293 10.088 -10.599 1.00 57.16 C -ATOM 385 CE2 PHE A 20 -21.119 11.534 -12.342 1.00 56.74 C -ATOM 386 CZ PHE A 20 -20.662 10.291 -11.922 1.00 58.67 C -ATOM 387 H PHE A 20 -23.543 14.752 -9.491 1.00 0.00 H -ATOM 388 HA PHE A 20 -22.541 12.352 -8.030 1.00 0.00 H -ATOM 389 HB3 PHE A 20 -20.244 13.426 -8.339 1.00 0.00 H -ATOM 390 HB2 PHE A 20 -20.943 14.459 -9.547 1.00 0.00 H -ATOM 391 HD1 PHE A 20 -20.109 10.954 -8.653 1.00 0.00 H -ATOM 392 HD2 PHE A 20 -21.592 13.544 -11.767 1.00 0.00 H -ATOM 393 HE1 PHE A 20 -19.955 9.116 -10.276 1.00 0.00 H -ATOM 394 HE2 PHE A 20 -21.416 11.672 -13.369 1.00 0.00 H -ATOM 395 HZ PHE A 20 -20.600 9.473 -12.625 1.00 0.00 H -ATOM 396 N GLU A 21 -22.016 13.503 -5.963 1.00 60.93 N -ATOM 397 CA GLU A 21 -21.734 14.022 -4.633 1.00 61.67 C -ATOM 398 C GLU A 21 -20.211 14.048 -4.458 1.00 61.09 C -ATOM 399 O GLU A 21 -19.583 12.994 -4.559 1.00 60.45 O -ATOM 400 CB GLU A 21 -22.430 13.094 -3.606 1.00 62.72 C -ATOM 401 CG GLU A 21 -22.171 13.411 -2.118 1.00 65.04 C -ATOM 402 CD GLU A 21 -22.572 14.829 -1.704 1.00 68.18 C -ATOM 403 OE1 GLU A 21 -23.577 15.337 -2.250 1.00 71.74 O -ATOM 404 OE2 GLU A 21 -21.856 15.378 -0.841 1.00 71.03 O1- -ATOM 405 H GLU A 21 -21.833 12.514 -6.076 1.00 0.00 H -ATOM 406 HA GLU A 21 -22.124 15.036 -4.535 1.00 0.00 H -ATOM 407 HB3 GLU A 21 -22.124 12.062 -3.789 1.00 0.00 H -ATOM 408 HB2 GLU A 21 -23.505 13.104 -3.787 1.00 0.00 H -ATOM 409 HG3 GLU A 21 -21.120 13.252 -1.876 1.00 0.00 H -ATOM 410 HG2 GLU A 21 -22.732 12.712 -1.498 1.00 0.00 H -ATOM 411 N TYR A 22 -19.651 15.247 -4.229 1.00 61.31 N -ATOM 412 CA TYR A 22 -18.203 15.474 -4.210 1.00 61.20 C -ATOM 413 C TYR A 22 -17.762 16.621 -3.280 1.00 62.22 C -ATOM 414 O TYR A 22 -16.554 16.842 -3.182 1.00 62.55 O -ATOM 415 CB TYR A 22 -17.693 15.671 -5.661 1.00 59.97 C -ATOM 416 CG TYR A 22 -18.256 16.878 -6.399 1.00 57.24 C -ATOM 417 CD1 TYR A 22 -19.338 16.718 -7.289 1.00 57.46 C -ATOM 418 CD2 TYR A 22 -17.715 18.164 -6.187 1.00 56.82 C -ATOM 419 CE1 TYR A 22 -19.888 17.836 -7.945 1.00 58.11 C -ATOM 420 CE2 TYR A 22 -18.282 19.284 -6.822 1.00 58.71 C -ATOM 421 CZ TYR A 22 -19.367 19.122 -7.704 1.00 59.93 C -ATOM 422 OH TYR A 22 -19.909 20.211 -8.321 1.00 66.63 O -ATOM 423 H TYR A 22 -20.237 16.071 -4.177 1.00 0.00 H -ATOM 424 HA TYR A 22 -17.720 14.582 -3.805 1.00 0.00 H -ATOM 425 HB3 TYR A 22 -17.908 14.776 -6.245 1.00 0.00 H -ATOM 426 HB2 TYR A 22 -16.608 15.755 -5.661 1.00 0.00 H -ATOM 427 HD1 TYR A 22 -19.757 15.738 -7.466 1.00 0.00 H -ATOM 428 HD2 TYR A 22 -16.878 18.301 -5.518 1.00 0.00 H -ATOM 429 HE1 TYR A 22 -20.714 17.699 -8.624 1.00 0.00 H -ATOM 430 HE2 TYR A 22 -17.880 20.269 -6.634 1.00 0.00 H -ATOM 431 HH TYR A 22 -20.644 19.996 -8.900 1.00 0.00 H -ATOM 432 N GLU A 23 -18.698 17.343 -2.632 1.00 65.59 N -ATOM 433 CA GLU A 23 -18.373 18.473 -1.753 1.00 67.84 C -ATOM 434 C GLU A 23 -17.626 18.021 -0.483 1.00 67.48 C -ATOM 435 O GLU A 23 -18.046 17.070 0.177 1.00 66.26 O -ATOM 436 CB GLU A 23 -19.627 19.322 -1.450 1.00 69.78 C -ATOM 437 CG GLU A 23 -20.783 18.600 -0.727 1.00 73.46 C -ATOM 438 CD GLU A 23 -21.925 19.556 -0.379 1.00 79.06 C -ATOM 439 OE1 GLU A 23 -22.439 20.199 -1.319 1.00 85.31 O -ATOM 440 OE2 GLU A 23 -22.259 19.634 0.824 1.00 81.81 O1- -ATOM 441 H GLU A 23 -19.678 17.120 -2.731 1.00 0.00 H -ATOM 442 HA GLU A 23 -17.699 19.119 -2.320 1.00 0.00 H -ATOM 443 HB3 GLU A 23 -19.996 19.735 -2.390 1.00 0.00 H -ATOM 444 HB2 GLU A 23 -19.325 20.186 -0.857 1.00 0.00 H -ATOM 445 HG3 GLU A 23 -20.438 18.120 0.188 1.00 0.00 H -ATOM 446 HG2 GLU A 23 -21.185 17.814 -1.365 1.00 0.00 H -ATOM 447 N GLY A 24 -16.497 18.694 -0.205 1.00 68.51 N -ATOM 448 CA GLY A 24 -15.571 18.372 0.884 1.00 68.88 C -ATOM 449 C GLY A 24 -14.723 17.112 0.615 1.00 69.41 C -ATOM 450 O GLY A 24 -13.895 16.766 1.458 1.00 69.89 O -ATOM 451 H GLY A 24 -16.226 19.461 -0.809 1.00 0.00 H -ATOM 452 HA3 GLY A 24 -16.126 18.240 1.814 1.00 0.00 H -ATOM 453 HA2 GLY A 24 -14.902 19.220 1.032 1.00 0.00 H -ATOM 454 N CYS A 25 -14.914 16.436 -0.533 1.00 69.41 N -ATOM 455 CA CYS A 25 -14.273 15.169 -0.892 1.00 68.23 C -ATOM 456 C CYS A 25 -13.103 15.386 -1.874 1.00 66.95 C -ATOM 457 O CYS A 25 -12.789 14.483 -2.651 1.00 66.16 O -ATOM 458 CB CYS A 25 -15.292 14.152 -1.449 1.00 68.53 C -ATOM 459 SG CYS A 25 -16.588 13.784 -0.233 1.00 69.60 S -ATOM 460 H CYS A 25 -15.600 16.777 -1.193 1.00 0.00 H -ATOM 461 HA CYS A 25 -13.839 14.724 0.003 1.00 0.00 H -ATOM 462 HB3 CYS A 25 -14.805 13.207 -1.693 1.00 0.00 H -ATOM 463 HB2 CYS A 25 -15.756 14.518 -2.362 1.00 0.00 H -ATOM 464 HG CYS A 25 -17.145 15.000 -0.240 1.00 0.00 H -ATOM 465 N LYS A 26 -12.455 16.564 -1.813 1.00 66.52 N -ATOM 466 CA LYS A 26 -11.249 16.900 -2.573 1.00 66.95 C -ATOM 467 C LYS A 26 -10.079 15.999 -2.150 1.00 67.78 C -ATOM 468 O LYS A 26 -9.883 15.812 -0.954 1.00 68.65 O -ATOM 469 CB LYS A 26 -10.927 18.393 -2.368 1.00 66.52 C -ATOM 470 CG LYS A 26 -9.778 18.919 -3.253 1.00 66.75 C -ATOM 471 CD LYS A 26 -9.472 20.411 -3.043 1.00 68.22 C -ATOM 472 CE LYS A 26 -10.590 21.351 -3.521 1.00 70.26 C -ATOM 473 NZ LYS A 26 -10.266 22.758 -3.232 1.00 71.37 N1+ -ATOM 474 H LYS A 26 -12.758 17.252 -1.138 1.00 0.00 H -ATOM 475 HA LYS A 26 -11.458 16.748 -3.630 1.00 0.00 H -ATOM 476 HB3 LYS A 26 -10.698 18.579 -1.317 1.00 0.00 H -ATOM 477 HB2 LYS A 26 -11.829 18.963 -2.582 1.00 0.00 H -ATOM 478 HG3 LYS A 26 -10.011 18.739 -4.303 1.00 0.00 H -ATOM 479 HG2 LYS A 26 -8.866 18.358 -3.047 1.00 0.00 H -ATOM 480 HD3 LYS A 26 -8.547 20.654 -3.566 1.00 0.00 H -ATOM 481 HD2 LYS A 26 -9.272 20.585 -1.984 1.00 0.00 H -ATOM 482 HE3 LYS A 26 -11.535 21.124 -3.028 1.00 0.00 H -ATOM 483 HE2 LYS A 26 -10.749 21.235 -4.593 1.00 0.00 H -ATOM 484 HZ1 LYS A 26 -9.403 23.009 -3.691 1.00 0.00 H -ATOM 485 HZ2 LYS A 26 -11.014 23.350 -3.565 1.00 0.00 H -ATOM 486 HZ3 LYS A 26 -10.163 22.881 -2.234 1.00 0.00 H -ATOM 487 N VAL A 27 -9.337 15.467 -3.129 1.00 67.04 N -ATOM 488 CA VAL A 27 -8.171 14.608 -2.900 1.00 66.90 C -ATOM 489 C VAL A 27 -6.900 15.147 -3.591 1.00 68.56 C -ATOM 490 O VAL A 27 -5.817 14.646 -3.290 1.00 69.13 O -ATOM 491 CB VAL A 27 -8.427 13.148 -3.372 1.00 66.04 C -ATOM 492 CG1 VAL A 27 -9.471 12.440 -2.490 1.00 64.16 C -ATOM 493 CG2 VAL A 27 -8.790 13.023 -4.863 1.00 63.03 C -ATOM 494 H VAL A 27 -9.569 15.657 -4.095 1.00 0.00 H -ATOM 495 HA VAL A 27 -7.933 14.567 -1.837 1.00 0.00 H -ATOM 496 HB VAL A 27 -7.500 12.590 -3.231 1.00 0.00 H -ATOM 497 HG11 VAL A 27 -9.565 11.388 -2.763 1.00 0.00 H -ATOM 498 HG12 VAL A 27 -9.189 12.480 -1.437 1.00 0.00 H -ATOM 499 HG13 VAL A 27 -10.455 12.897 -2.588 1.00 0.00 H -ATOM 500 HG21 VAL A 27 -8.889 11.978 -5.157 1.00 0.00 H -ATOM 501 HG22 VAL A 27 -9.736 13.516 -5.083 1.00 0.00 H -ATOM 502 HG23 VAL A 27 -8.029 13.471 -5.499 1.00 0.00 H -ATOM 503 N GLY A 28 -7.036 16.149 -4.480 1.00 70.38 N -ATOM 504 CA GLY A 28 -5.917 16.737 -5.209 1.00 71.32 C -ATOM 505 C GLY A 28 -6.169 18.223 -5.474 1.00 72.67 C -ATOM 506 O GLY A 28 -7.311 18.669 -5.604 1.00 72.73 O -ATOM 507 H GLY A 28 -7.953 16.523 -4.681 1.00 0.00 H -ATOM 508 HA3 GLY A 28 -5.816 16.235 -6.169 1.00 0.00 H -ATOM 509 HA2 GLY A 28 -4.975 16.616 -4.669 1.00 0.00 H -ATOM 510 N ARG A 29 -5.060 18.963 -5.623 1.00 75.67 N -ATOM 511 CA ARG A 29 -5.005 20.368 -6.011 1.00 78.01 C -ATOM 512 C ARG A 29 -3.622 20.637 -6.625 1.00 78.78 C -ATOM 513 O ARG A 29 -2.615 20.292 -6.006 1.00 79.24 O -ATOM 514 CB ARG A 29 -5.287 21.266 -4.783 1.00 78.92 C -ATOM 515 CG ARG A 29 -5.265 22.779 -5.072 1.00 81.70 C -ATOM 516 CD ARG A 29 -6.534 23.274 -5.778 1.00 85.36 C -ATOM 517 NE ARG A 29 -6.420 24.672 -6.220 1.00 90.22 N -ATOM 518 CZ ARG A 29 -6.261 25.086 -7.490 1.00 92.66 C -ATOM 519 NH1 ARG A 29 -6.196 24.224 -8.511 1.00 92.72 N -ATOM 520 NH2 ARG A 29 -6.174 26.393 -7.760 1.00 94.07 N1+ -ATOM 521 H ARG A 29 -4.156 18.525 -5.508 1.00 0.00 H -ATOM 522 HA ARG A 29 -5.767 20.542 -6.772 1.00 0.00 H -ATOM 523 HB3 ARG A 29 -4.540 21.052 -4.017 1.00 0.00 H -ATOM 524 HB2 ARG A 29 -6.248 21.003 -4.340 1.00 0.00 H -ATOM 525 HG3 ARG A 29 -4.351 23.130 -5.553 1.00 0.00 H -ATOM 526 HG2 ARG A 29 -5.270 23.245 -4.086 1.00 0.00 H -ATOM 527 HD3 ARG A 29 -7.295 23.349 -5.001 1.00 0.00 H -ATOM 528 HD2 ARG A 29 -6.951 22.584 -6.513 1.00 0.00 H -ATOM 529 HE ARG A 29 -6.420 25.368 -5.488 1.00 0.00 H -ATOM 530 HH12 ARG A 29 -6.099 24.584 -9.460 1.00 0.00 H -ATOM 531 HH11 ARG A 29 -6.245 23.227 -8.363 1.00 0.00 H -ATOM 532 HH22 ARG A 29 -6.073 26.691 -8.724 1.00 0.00 H -ATOM 533 HH21 ARG A 29 -6.194 27.085 -7.026 1.00 0.00 H -ATOM 534 N GLY A 30 -3.595 21.258 -7.811 1.00 80.07 N -ATOM 535 CA GLY A 30 -2.351 21.593 -8.499 1.00 81.48 C -ATOM 536 C GLY A 30 -2.660 22.447 -9.732 1.00 82.10 C -ATOM 537 O GLY A 30 -3.765 22.969 -9.886 1.00 82.17 O -ATOM 538 H GLY A 30 -4.456 21.501 -8.283 1.00 0.00 H -ATOM 539 HA3 GLY A 30 -1.839 20.677 -8.801 1.00 0.00 H -ATOM 540 HA2 GLY A 30 -1.686 22.149 -7.836 1.00 0.00 H -ATOM 541 N THR A 31 -1.658 22.584 -10.618 1.00 83.19 N -ATOM 542 CA THR A 31 -1.740 23.316 -11.891 1.00 84.23 C -ATOM 543 C THR A 31 -2.716 22.678 -12.911 1.00 84.16 C -ATOM 544 O THR A 31 -3.216 23.389 -13.782 1.00 84.86 O -ATOM 545 CB THR A 31 -0.341 23.434 -12.557 1.00 84.75 C -ATOM 546 OG1 THR A 31 0.147 22.193 -13.035 1.00 85.92 O -ATOM 547 CG2 THR A 31 0.722 24.069 -11.647 1.00 85.67 C -ATOM 548 H THR A 31 -0.772 22.133 -10.440 1.00 0.00 H -ATOM 549 HA THR A 31 -2.105 24.321 -11.673 1.00 0.00 H -ATOM 550 HB THR A 31 -0.439 24.082 -13.430 1.00 0.00 H -ATOM 551 HG1 THR A 31 1.032 22.329 -13.387 1.00 0.00 H -ATOM 552 HG21 THR A 31 1.661 24.206 -12.182 1.00 0.00 H -ATOM 553 HG22 THR A 31 0.403 25.051 -11.297 1.00 0.00 H -ATOM 554 HG23 THR A 31 0.933 23.453 -10.773 1.00 0.00 H -ATOM 555 N TYR A 32 -3.003 21.375 -12.746 1.00 83.26 N -ATOM 556 CA TYR A 32 -4.023 20.618 -13.472 1.00 82.19 C -ATOM 557 C TYR A 32 -5.472 21.017 -13.110 1.00 81.02 C -ATOM 558 O TYR A 32 -6.373 20.747 -13.904 1.00 81.39 O -ATOM 559 CB TYR A 32 -3.759 19.111 -13.241 1.00 82.47 C -ATOM 560 CG TYR A 32 -3.731 18.641 -11.791 1.00 82.34 C -ATOM 561 CD1 TYR A 32 -4.928 18.454 -11.064 1.00 82.15 C -ATOM 562 CD2 TYR A 32 -2.493 18.379 -11.167 1.00 82.32 C -ATOM 563 CE1 TYR A 32 -4.884 18.024 -9.723 1.00 80.97 C -ATOM 564 CE2 TYR A 32 -2.451 17.927 -9.834 1.00 82.15 C -ATOM 565 CZ TYR A 32 -3.646 17.742 -9.115 1.00 82.28 C -ATOM 566 OH TYR A 32 -3.606 17.275 -7.836 1.00 82.09 O -ATOM 567 H TYR A 32 -2.527 20.866 -12.015 1.00 0.00 H -ATOM 568 HA TYR A 32 -3.890 20.821 -14.536 1.00 0.00 H -ATOM 569 HB3 TYR A 32 -2.801 18.853 -13.697 1.00 0.00 H -ATOM 570 HB2 TYR A 32 -4.486 18.512 -13.782 1.00 0.00 H -ATOM 571 HD1 TYR A 32 -5.884 18.646 -11.528 1.00 0.00 H -ATOM 572 HD2 TYR A 32 -1.570 18.509 -11.712 1.00 0.00 H -ATOM 573 HE1 TYR A 32 -5.799 17.902 -9.165 1.00 0.00 H -ATOM 574 HE2 TYR A 32 -1.499 17.713 -9.369 1.00 0.00 H -ATOM 575 HH TYR A 32 -4.481 17.145 -7.466 1.00 0.00 H -ATOM 576 N GLY A 33 -5.667 21.644 -11.936 1.00 78.94 N -ATOM 577 CA GLY A 33 -6.969 22.038 -11.408 1.00 77.16 C -ATOM 578 C GLY A 33 -7.216 21.316 -10.081 1.00 75.93 C -ATOM 579 O GLY A 33 -6.305 21.175 -9.264 1.00 76.12 O -ATOM 580 H GLY A 33 -4.869 21.842 -11.348 1.00 0.00 H -ATOM 581 HA3 GLY A 33 -7.772 21.848 -12.118 1.00 0.00 H -ATOM 582 HA2 GLY A 33 -6.965 23.111 -11.219 1.00 0.00 H -ATOM 583 N HIS A 34 -8.482 20.941 -9.846 1.00 73.24 N -ATOM 584 CA HIS A 34 -8.993 20.373 -8.598 1.00 70.97 C -ATOM 585 C HIS A 34 -9.547 18.975 -8.897 1.00 67.64 C -ATOM 586 O HIS A 34 -10.450 18.865 -9.725 1.00 67.60 O -ATOM 587 CB HIS A 34 -10.120 21.274 -8.025 1.00 71.68 C -ATOM 588 CG HIS A 34 -9.905 22.769 -8.065 1.00 74.93 C -ATOM 589 ND1 HIS A 34 -9.981 23.515 -9.250 1.00 78.88 N -ATOM 590 CD2 HIS A 34 -9.663 23.633 -7.019 1.00 77.21 C -ATOM 591 CE1 HIS A 34 -9.747 24.767 -8.884 1.00 78.73 C -ATOM 592 NE2 HIS A 34 -9.559 24.898 -7.571 1.00 78.39 N -ATOM 593 H HIS A 34 -9.172 21.077 -10.574 1.00 0.00 H -ATOM 594 HA HIS A 34 -8.194 20.303 -7.858 1.00 0.00 H -ATOM 595 HB3 HIS A 34 -10.315 20.985 -6.992 1.00 0.00 H -ATOM 596 HB2 HIS A 34 -11.054 21.099 -8.556 1.00 0.00 H -ATOM 597 HD2 HIS A 34 -9.553 23.456 -5.961 1.00 0.00 H -ATOM 598 HE1 HIS A 34 -9.716 25.594 -9.579 1.00 0.00 H -ATOM 599 HE2 HIS A 34 -9.374 25.760 -7.080 1.00 0.00 H -ATOM 600 N VAL A 35 -9.029 17.946 -8.209 1.00 63.64 N -ATOM 601 CA VAL A 35 -9.515 16.568 -8.332 1.00 60.60 C -ATOM 602 C VAL A 35 -10.245 16.176 -7.038 1.00 60.62 C -ATOM 603 O VAL A 35 -9.716 16.381 -5.945 1.00 60.14 O -ATOM 604 CB VAL A 35 -8.365 15.559 -8.617 1.00 59.76 C -ATOM 605 CG1 VAL A 35 -8.784 14.073 -8.548 1.00 55.29 C -ATOM 606 CG2 VAL A 35 -7.753 15.821 -10.004 1.00 59.83 C -ATOM 607 H VAL A 35 -8.313 18.109 -7.515 1.00 0.00 H -ATOM 608 HA VAL A 35 -10.219 16.486 -9.159 1.00 0.00 H -ATOM 609 HB VAL A 35 -7.581 15.721 -7.875 1.00 0.00 H -ATOM 610 HG11 VAL A 35 -7.950 13.422 -8.806 1.00 0.00 H -ATOM 611 HG12 VAL A 35 -9.117 13.772 -7.558 1.00 0.00 H -ATOM 612 HG13 VAL A 35 -9.595 13.860 -9.246 1.00 0.00 H -ATOM 613 HG21 VAL A 35 -6.832 15.255 -10.136 1.00 0.00 H -ATOM 614 HG22 VAL A 35 -8.440 15.530 -10.799 1.00 0.00 H -ATOM 615 HG23 VAL A 35 -7.515 16.872 -10.160 1.00 0.00 H -ATOM 616 N TYR A 36 -11.449 15.612 -7.210 1.00 60.15 N -ATOM 617 CA TYR A 36 -12.331 15.155 -6.142 1.00 60.44 C -ATOM 618 C TYR A 36 -12.608 13.662 -6.309 1.00 61.31 C -ATOM 619 O TYR A 36 -12.839 13.210 -7.428 1.00 61.39 O -ATOM 620 CB TYR A 36 -13.675 15.914 -6.212 1.00 60.94 C -ATOM 621 CG TYR A 36 -13.601 17.424 -6.068 1.00 59.07 C -ATOM 622 CD1 TYR A 36 -13.358 18.236 -7.196 1.00 56.26 C -ATOM 623 CD2 TYR A 36 -13.804 18.025 -4.810 1.00 59.81 C -ATOM 624 CE1 TYR A 36 -13.309 19.636 -7.065 1.00 59.00 C -ATOM 625 CE2 TYR A 36 -13.748 19.425 -4.676 1.00 59.97 C -ATOM 626 CZ TYR A 36 -13.497 20.232 -5.802 1.00 60.17 C -ATOM 627 OH TYR A 36 -13.437 21.588 -5.670 1.00 63.33 O -ATOM 628 H TYR A 36 -11.809 15.496 -8.149 1.00 0.00 H -ATOM 629 HA TYR A 36 -11.873 15.308 -5.168 1.00 0.00 H -ATOM 630 HB3 TYR A 36 -14.332 15.536 -5.427 1.00 0.00 H -ATOM 631 HB2 TYR A 36 -14.183 15.695 -7.153 1.00 0.00 H -ATOM 632 HD1 TYR A 36 -13.212 17.790 -8.168 1.00 0.00 H -ATOM 633 HD2 TYR A 36 -14.007 17.414 -3.943 1.00 0.00 H -ATOM 634 HE1 TYR A 36 -13.131 20.247 -7.938 1.00 0.00 H -ATOM 635 HE2 TYR A 36 -13.901 19.875 -3.706 1.00 0.00 H -ATOM 636 HH TYR A 36 -13.339 22.038 -6.513 1.00 0.00 H -ATOM 637 N LYS A 37 -12.677 12.950 -5.174 1.00 61.26 N -ATOM 638 CA LYS A 37 -13.331 11.648 -5.078 1.00 62.97 C -ATOM 639 C LYS A 37 -14.851 11.881 -5.036 1.00 64.22 C -ATOM 640 O LYS A 37 -15.304 12.768 -4.311 1.00 64.72 O -ATOM 641 CB LYS A 37 -12.819 10.923 -3.820 1.00 63.74 C -ATOM 642 CG LYS A 37 -13.343 9.484 -3.666 1.00 67.56 C -ATOM 643 CD LYS A 37 -12.738 8.758 -2.454 1.00 68.71 C -ATOM 644 CE LYS A 37 -13.032 7.254 -2.487 1.00 68.68 C -ATOM 645 NZ LYS A 37 -12.325 6.516 -1.427 1.00 69.07 N1+ -ATOM 646 H LYS A 37 -12.495 13.410 -4.291 1.00 0.00 H -ATOM 647 HA LYS A 37 -13.071 11.050 -5.953 1.00 0.00 H -ATOM 648 HB3 LYS A 37 -13.073 11.507 -2.937 1.00 0.00 H -ATOM 649 HB2 LYS A 37 -11.730 10.890 -3.858 1.00 0.00 H -ATOM 650 HG3 LYS A 37 -13.115 8.928 -4.576 1.00 0.00 H -ATOM 651 HG2 LYS A 37 -14.429 9.482 -3.574 1.00 0.00 H -ATOM 652 HD3 LYS A 37 -13.152 9.183 -1.540 1.00 0.00 H -ATOM 653 HD2 LYS A 37 -11.664 8.934 -2.410 1.00 0.00 H -ATOM 654 HE3 LYS A 37 -12.716 6.842 -3.444 1.00 0.00 H -ATOM 655 HE2 LYS A 37 -14.104 7.075 -2.394 1.00 0.00 H -ATOM 656 HZ1 LYS A 37 -11.328 6.649 -1.523 1.00 0.00 H -ATOM 657 HZ2 LYS A 37 -12.627 6.842 -0.520 1.00 0.00 H -ATOM 658 HZ3 LYS A 37 -12.537 5.532 -1.523 1.00 0.00 H -ATOM 659 N ALA A 38 -15.599 11.105 -5.830 1.00 64.94 N -ATOM 660 CA ALA A 38 -17.027 11.308 -6.036 1.00 65.98 C -ATOM 661 C ALA A 38 -17.781 9.978 -6.059 1.00 67.60 C -ATOM 662 O ALA A 38 -17.255 8.976 -6.544 1.00 66.77 O -ATOM 663 CB ALA A 38 -17.231 12.076 -7.351 1.00 66.59 C -ATOM 664 H ALA A 38 -15.162 10.400 -6.410 1.00 0.00 H -ATOM 665 HA ALA A 38 -17.432 11.902 -5.218 1.00 0.00 H -ATOM 666 HB1 ALA A 38 -18.284 12.309 -7.505 1.00 0.00 H -ATOM 667 HB2 ALA A 38 -16.684 13.019 -7.345 1.00 0.00 H -ATOM 668 HB3 ALA A 38 -16.883 11.502 -8.211 1.00 0.00 H -ATOM 669 N LYS A 39 -19.026 10.028 -5.566 1.00 69.44 N -ATOM 670 CA LYS A 39 -20.006 8.951 -5.651 1.00 71.48 C -ATOM 671 C LYS A 39 -21.218 9.451 -6.441 1.00 73.06 C -ATOM 672 O LYS A 39 -21.586 10.621 -6.338 1.00 72.05 O -ATOM 673 CB LYS A 39 -20.444 8.520 -4.239 1.00 71.64 C -ATOM 674 CG LYS A 39 -19.332 7.832 -3.429 0.00 71.03 C -ATOM 675 CD LYS A 39 -19.836 7.180 -2.130 0.00 71.06 C -ATOM 676 CE LYS A 39 -20.448 8.174 -1.129 0.00 71.06 C -ATOM 677 NZ LYS A 39 -20.886 7.489 0.098 0.00 71.02 N1+ -ATOM 678 H LYS A 39 -19.374 10.904 -5.199 1.00 0.00 H -ATOM 679 HA LYS A 39 -19.586 8.087 -6.171 1.00 0.00 H -ATOM 680 HB3 LYS A 39 -21.273 7.815 -4.332 1.00 0.00 H -ATOM 681 HB2 LYS A 39 -20.835 9.381 -3.695 1.00 0.00 H -ATOM 682 HG3 LYS A 39 -18.547 8.551 -3.194 1.00 0.00 H -ATOM 683 HG2 LYS A 39 -18.861 7.064 -4.045 1.00 0.00 H -ATOM 684 HD3 LYS A 39 -19.005 6.655 -1.659 1.00 0.00 H -ATOM 685 HD2 LYS A 39 -20.570 6.411 -2.378 1.00 0.00 H -ATOM 686 HE3 LYS A 39 -21.313 8.678 -1.559 1.00 0.00 H -ATOM 687 HE2 LYS A 39 -19.721 8.943 -0.866 1.00 0.00 H -ATOM 688 HZ1 LYS A 39 -21.579 6.793 -0.137 1.00 0.00 H -ATOM 689 HZ2 LYS A 39 -20.095 7.039 0.535 1.00 0.00 H -ATOM 690 HZ3 LYS A 39 -21.287 8.162 0.736 1.00 0.00 H -ATOM 691 N ARG A 40 -21.824 8.529 -7.197 1.00 76.97 N -ATOM 692 CA ARG A 40 -23.035 8.734 -7.980 1.00 80.49 C -ATOM 693 C ARG A 40 -24.258 8.862 -7.054 1.00 83.00 C -ATOM 694 O ARG A 40 -24.428 8.027 -6.165 1.00 83.54 O -ATOM 695 CB ARG A 40 -23.145 7.548 -8.956 1.00 81.56 C -ATOM 696 CG ARG A 40 -24.266 7.660 -9.993 1.00 85.86 C -ATOM 697 CD ARG A 40 -24.282 6.433 -10.909 1.00 88.88 C -ATOM 698 NE ARG A 40 -25.135 6.646 -12.080 1.00 94.07 N -ATOM 699 CZ ARG A 40 -25.160 5.871 -13.175 1.00 97.27 C -ATOM 700 NH1 ARG A 40 -24.386 4.780 -13.276 1.00 97.37 N -ATOM 701 NH2 ARG A 40 -25.977 6.203 -14.182 1.00 98.75 N1+ -ATOM 702 H ARG A 40 -21.481 7.576 -7.174 1.00 0.00 H -ATOM 703 HA ARG A 40 -22.917 9.652 -8.558 1.00 0.00 H -ATOM 704 HB3 ARG A 40 -23.263 6.617 -8.398 1.00 0.00 H -ATOM 705 HB2 ARG A 40 -22.199 7.460 -9.493 1.00 0.00 H -ATOM 706 HG3 ARG A 40 -24.217 8.589 -10.564 1.00 0.00 H -ATOM 707 HG2 ARG A 40 -25.205 7.682 -9.443 1.00 0.00 H -ATOM 708 HD3 ARG A 40 -24.751 5.602 -10.380 1.00 0.00 H -ATOM 709 HD2 ARG A 40 -23.271 6.120 -11.173 1.00 0.00 H -ATOM 710 HE ARG A 40 -25.855 7.352 -11.972 1.00 0.00 H -ATOM 711 HH12 ARG A 40 -24.383 4.217 -14.113 1.00 0.00 H -ATOM 712 HH11 ARG A 40 -23.833 4.477 -12.476 1.00 0.00 H -ATOM 713 HH22 ARG A 40 -26.009 5.653 -15.027 1.00 0.00 H -ATOM 714 HH21 ARG A 40 -26.580 7.008 -14.089 1.00 0.00 H -ATOM 715 N LYS A 41 -25.068 9.913 -7.268 1.00 85.33 N -ATOM 716 CA LYS A 41 -26.225 10.244 -6.430 1.00 87.15 C -ATOM 717 C LYS A 41 -27.407 9.268 -6.550 1.00 90.90 C -ATOM 718 O LYS A 41 -28.092 9.063 -5.547 1.00 92.23 O -ATOM 719 CB LYS A 41 -26.642 11.713 -6.652 1.00 85.71 C -ATOM 720 CG LYS A 41 -25.743 12.690 -5.876 1.00 81.53 C -ATOM 721 CD LYS A 41 -26.170 14.160 -6.005 1.00 75.37 C -ATOM 722 CE LYS A 41 -25.511 15.047 -4.939 1.00 71.89 C -ATOM 723 NZ LYS A 41 -25.929 16.452 -5.055 1.00 68.86 N1+ -ATOM 724 H LYS A 41 -24.867 10.553 -8.026 1.00 0.00 H -ATOM 725 HA LYS A 41 -25.885 10.157 -5.396 1.00 0.00 H -ATOM 726 HB3 LYS A 41 -27.661 11.857 -6.291 1.00 0.00 H -ATOM 727 HB2 LYS A 41 -26.663 11.955 -7.716 1.00 0.00 H -ATOM 728 HG3 LYS A 41 -24.712 12.579 -6.208 1.00 0.00 H -ATOM 729 HG2 LYS A 41 -25.752 12.411 -4.821 1.00 0.00 H -ATOM 730 HD3 LYS A 41 -27.255 14.243 -5.942 1.00 0.00 H -ATOM 731 HD2 LYS A 41 -25.888 14.524 -6.994 1.00 0.00 H -ATOM 732 HE3 LYS A 41 -24.429 15.006 -5.026 1.00 0.00 H -ATOM 733 HE2 LYS A 41 -25.765 14.693 -3.940 1.00 0.00 H -ATOM 734 HZ1 LYS A 41 -25.669 16.804 -5.970 1.00 0.00 H -ATOM 735 HZ2 LYS A 41 -26.929 16.524 -4.939 1.00 0.00 H -ATOM 736 HZ3 LYS A 41 -25.463 16.995 -4.341 1.00 0.00 H -ATOM 737 N ASP A 42 -27.600 8.646 -7.728 1.00 93.71 N -ATOM 738 CA ASP A 42 -28.500 7.500 -7.894 1.00 95.91 C -ATOM 739 C ASP A 42 -27.787 6.213 -7.431 1.00 97.60 C -ATOM 740 O ASP A 42 -26.573 6.083 -7.598 1.00 98.72 O -ATOM 741 CB ASP A 42 -29.071 7.323 -9.325 1.00 96.49 C -ATOM 742 CG ASP A 42 -28.069 7.390 -10.481 1.00 98.46 C -ATOM 743 OD1 ASP A 42 -27.974 6.370 -11.198 1.00 99.43 O -ATOM 744 OD2 ASP A 42 -27.455 8.461 -10.675 1.00101.14 O1- -ATOM 745 H ASP A 42 -27.019 8.871 -8.525 1.00 0.00 H -ATOM 746 HA ASP A 42 -29.362 7.651 -7.241 1.00 0.00 H -ATOM 747 HB3 ASP A 42 -29.843 8.069 -9.515 1.00 0.00 H -ATOM 748 HB2 ASP A 42 -29.601 6.371 -9.390 1.00 0.00 H -ATOM 749 N GLY A 43 -28.572 5.276 -6.876 1.00 98.98 N -ATOM 750 CA GLY A 43 -28.093 4.026 -6.280 1.00 99.78 C -ATOM 751 C GLY A 43 -27.791 2.919 -7.307 1.00100.29 C -ATOM 752 O GLY A 43 -27.803 1.749 -6.926 1.00101.59 O -ATOM 753 H GLY A 43 -29.561 5.459 -6.796 1.00 0.00 H -ATOM 754 HA3 GLY A 43 -28.855 3.667 -5.587 1.00 0.00 H -ATOM 755 HA2 GLY A 43 -27.196 4.213 -5.688 1.00 0.00 H -ATOM 756 N LYS A 44 -27.549 3.257 -8.588 1.00 99.97 N -ATOM 757 CA LYS A 44 -27.271 2.309 -9.672 1.00 99.84 C -ATOM 758 C LYS A 44 -25.932 1.555 -9.525 1.00 99.39 C -ATOM 759 O LYS A 44 -25.860 0.390 -9.916 1.00 99.72 O -ATOM 760 CB LYS A 44 -27.392 3.049 -11.021 1.00100.08 C -ATOM 761 CG LYS A 44 -27.286 2.134 -12.254 0.00 99.81 C -ATOM 762 CD LYS A 44 -27.692 2.844 -13.554 0.00 99.87 C -ATOM 763 CE LYS A 44 -27.625 1.937 -14.792 0.00 99.88 C -ATOM 764 NZ LYS A 44 -28.618 0.850 -14.730 0.00 99.88 N1+ -ATOM 765 H LYS A 44 -27.547 4.235 -8.845 1.00 0.00 H -ATOM 766 HA LYS A 44 -28.061 1.556 -9.640 1.00 0.00 H -ATOM 767 HB3 LYS A 44 -26.646 3.844 -11.086 1.00 0.00 H -ATOM 768 HB2 LYS A 44 -28.363 3.545 -11.047 1.00 0.00 H -ATOM 769 HG3 LYS A 44 -27.913 1.255 -12.099 1.00 0.00 H -ATOM 770 HG2 LYS A 44 -26.263 1.770 -12.355 1.00 0.00 H -ATOM 771 HD3 LYS A 44 -27.040 3.702 -13.708 1.00 0.00 H -ATOM 772 HD2 LYS A 44 -28.699 3.252 -13.454 1.00 0.00 H -ATOM 773 HE3 LYS A 44 -26.627 1.509 -14.897 1.00 0.00 H -ATOM 774 HE2 LYS A 44 -27.816 2.524 -15.691 1.00 0.00 H -ATOM 775 HZ1 LYS A 44 -28.439 0.277 -13.918 1.00 0.00 H -ATOM 776 HZ2 LYS A 44 -29.546 1.245 -14.663 1.00 0.00 H -ATOM 777 HZ3 LYS A 44 -28.554 0.283 -15.563 1.00 0.00 H -ATOM 778 N ASP A 45 -24.919 2.211 -8.936 1.00 98.19 N -ATOM 779 CA ASP A 45 -23.628 1.614 -8.589 1.00 96.77 C -ATOM 780 C ASP A 45 -22.984 2.440 -7.465 1.00 94.79 C -ATOM 781 O ASP A 45 -23.170 3.657 -7.419 1.00 95.24 O -ATOM 782 CB ASP A 45 -22.634 1.415 -9.769 1.00 97.09 C -ATOM 783 CG ASP A 45 -22.316 2.631 -10.655 1.00 98.36 C -ATOM 784 OD1 ASP A 45 -23.236 3.417 -10.967 1.00102.21 O -ATOM 785 OD2 ASP A 45 -21.149 2.698 -11.097 1.00 98.50 O1- -ATOM 786 H ASP A 45 -25.046 3.171 -8.647 1.00 0.00 H -ATOM 787 HA ASP A 45 -23.838 0.628 -8.168 1.00 0.00 H -ATOM 788 HB3 ASP A 45 -22.999 0.620 -10.421 1.00 0.00 H -ATOM 789 HB2 ASP A 45 -21.691 1.048 -9.359 1.00 0.00 H -ATOM 790 N ASP A 46 -22.218 1.754 -6.601 1.00 92.15 N -ATOM 791 CA ASP A 46 -21.514 2.335 -5.451 1.00 89.96 C -ATOM 792 C ASP A 46 -19.995 2.453 -5.735 1.00 87.43 C -ATOM 793 O ASP A 46 -19.199 2.478 -4.796 1.00 87.03 O -ATOM 794 CB ASP A 46 -21.823 1.517 -4.167 1.00 90.43 C -ATOM 795 CG ASP A 46 -21.586 2.255 -2.840 1.00 91.04 C -ATOM 796 OD1 ASP A 46 -21.779 3.491 -2.806 1.00 93.68 O -ATOM 797 OD2 ASP A 46 -21.309 1.546 -1.848 1.00 88.75 O1- -ATOM 798 H ASP A 46 -22.114 0.756 -6.717 1.00 0.00 H -ATOM 799 HA ASP A 46 -21.869 3.355 -5.303 1.00 0.00 H -ATOM 800 HB3 ASP A 46 -21.210 0.614 -4.169 1.00 0.00 H -ATOM 801 HB2 ASP A 46 -22.863 1.190 -4.174 1.00 0.00 H -ATOM 802 N LYS A 47 -19.606 2.536 -7.022 1.00 84.60 N -ATOM 803 CA LYS A 47 -18.222 2.738 -7.456 1.00 82.36 C -ATOM 804 C LYS A 47 -17.719 4.156 -7.149 1.00 78.80 C -ATOM 805 O LYS A 47 -18.470 5.118 -7.312 1.00 77.80 O -ATOM 806 CB LYS A 47 -18.108 2.477 -8.971 1.00 83.02 C -ATOM 807 CG LYS A 47 -18.286 1.006 -9.369 0.00 82.35 C -ATOM 808 CD LYS A 47 -18.008 0.788 -10.863 0.00 82.43 C -ATOM 809 CE LYS A 47 -18.151 -0.677 -11.289 0.00 82.44 C -ATOM 810 NZ LYS A 47 -17.818 -0.845 -12.713 0.00 82.42 N1+ -ATOM 811 H LYS A 47 -20.303 2.511 -7.752 1.00 0.00 H -ATOM 812 HA LYS A 47 -17.590 2.020 -6.928 1.00 0.00 H -ATOM 813 HB3 LYS A 47 -17.117 2.791 -9.308 1.00 0.00 H -ATOM 814 HB2 LYS A 47 -18.819 3.100 -9.517 1.00 0.00 H -ATOM 815 HG3 LYS A 47 -19.298 0.678 -9.132 1.00 0.00 H -ATOM 816 HG2 LYS A 47 -17.612 0.383 -8.779 1.00 0.00 H -ATOM 817 HD3 LYS A 47 -17.001 1.138 -11.097 1.00 0.00 H -ATOM 818 HD2 LYS A 47 -18.688 1.407 -11.450 1.00 0.00 H -ATOM 819 HE3 LYS A 47 -19.170 -1.024 -11.118 1.00 0.00 H -ATOM 820 HE2 LYS A 47 -17.488 -1.311 -10.698 1.00 0.00 H -ATOM 821 HZ1 LYS A 47 -16.865 -0.551 -12.873 1.00 0.00 H -ATOM 822 HZ2 LYS A 47 -17.919 -1.816 -12.974 1.00 0.00 H -ATOM 823 HZ3 LYS A 47 -18.440 -0.279 -13.272 1.00 0.00 H -ATOM 824 N ASP A 48 -16.434 4.254 -6.781 1.00 74.59 N -ATOM 825 CA ASP A 48 -15.706 5.520 -6.679 1.00 71.55 C -ATOM 826 C ASP A 48 -15.325 6.034 -8.077 1.00 68.21 C -ATOM 827 O ASP A 48 -14.841 5.263 -8.909 1.00 68.36 O -ATOM 828 CB ASP A 48 -14.451 5.422 -5.779 1.00 71.02 C -ATOM 829 CG ASP A 48 -14.716 4.921 -4.355 1.00 72.78 C -ATOM 830 OD1 ASP A 48 -15.805 5.226 -3.822 1.00 77.74 O -ATOM 831 OD2 ASP A 48 -13.761 4.365 -3.770 1.00 67.24 O1- -ATOM 832 H ASP A 48 -15.884 3.417 -6.655 1.00 0.00 H -ATOM 833 HA ASP A 48 -16.376 6.253 -6.224 1.00 0.00 H -ATOM 834 HB3 ASP A 48 -13.954 6.391 -5.716 1.00 0.00 H -ATOM 835 HB2 ASP A 48 -13.752 4.725 -6.243 1.00 0.00 H -ATOM 836 N TYR A 49 -15.526 7.343 -8.279 1.00 65.06 N -ATOM 837 CA TYR A 49 -15.183 8.091 -9.485 1.00 62.46 C -ATOM 838 C TYR A 49 -14.271 9.268 -9.114 1.00 60.48 C -ATOM 839 O TYR A 49 -14.293 9.726 -7.972 1.00 58.86 O -ATOM 840 CB TYR A 49 -16.479 8.603 -10.146 1.00 62.72 C -ATOM 841 CG TYR A 49 -17.325 7.518 -10.786 1.00 67.33 C -ATOM 842 CD1 TYR A 49 -18.359 6.892 -10.058 1.00 67.25 C -ATOM 843 CD2 TYR A 49 -17.072 7.125 -12.117 1.00 69.29 C -ATOM 844 CE1 TYR A 49 -19.127 5.871 -10.651 1.00 68.70 C -ATOM 845 CE2 TYR A 49 -17.841 6.107 -12.711 1.00 71.71 C -ATOM 846 CZ TYR A 49 -18.866 5.476 -11.978 1.00 71.69 C -ATOM 847 OH TYR A 49 -19.595 4.481 -12.563 1.00 72.95 O -ATOM 848 H TYR A 49 -15.937 7.894 -7.535 1.00 0.00 H -ATOM 849 HA TYR A 49 -14.645 7.456 -10.192 1.00 0.00 H -ATOM 850 HB3 TYR A 49 -16.220 9.311 -10.931 1.00 0.00 H -ATOM 851 HB2 TYR A 49 -17.083 9.163 -9.430 1.00 0.00 H -ATOM 852 HD1 TYR A 49 -18.559 7.189 -9.038 1.00 0.00 H -ATOM 853 HD2 TYR A 49 -16.282 7.596 -12.684 1.00 0.00 H -ATOM 854 HE1 TYR A 49 -19.911 5.390 -10.084 1.00 0.00 H -ATOM 855 HE2 TYR A 49 -17.634 5.804 -13.727 1.00 0.00 H -ATOM 856 HH TYR A 49 -20.189 4.013 -11.959 1.00 0.00 H -ATOM 857 N ALA A 50 -13.485 9.730 -10.094 1.00 57.89 N -ATOM 858 CA ALA A 50 -12.599 10.882 -9.972 1.00 57.22 C -ATOM 859 C ALA A 50 -13.093 11.997 -10.900 1.00 57.62 C -ATOM 860 O ALA A 50 -13.101 11.815 -12.116 1.00 59.75 O -ATOM 861 CB ALA A 50 -11.167 10.456 -10.310 1.00 56.31 C -ATOM 862 H ALA A 50 -13.529 9.304 -11.012 1.00 0.00 H -ATOM 863 HA ALA A 50 -12.588 11.252 -8.948 1.00 0.00 H -ATOM 864 HB1 ALA A 50 -10.498 11.314 -10.392 1.00 0.00 H -ATOM 865 HB2 ALA A 50 -10.770 9.810 -9.528 1.00 0.00 H -ATOM 866 HB3 ALA A 50 -11.122 9.899 -11.244 1.00 0.00 H -ATOM 867 N LEU A 51 -13.494 13.125 -10.297 1.00 56.70 N -ATOM 868 CA LEU A 51 -13.970 14.323 -10.982 1.00 56.58 C -ATOM 869 C LEU A 51 -12.869 15.386 -10.961 1.00 57.30 C -ATOM 870 O LEU A 51 -12.622 15.982 -9.914 1.00 56.16 O -ATOM 871 CB LEU A 51 -15.253 14.830 -10.282 1.00 57.05 C -ATOM 872 CG LEU A 51 -16.540 14.204 -10.853 1.00 60.95 C -ATOM 873 CD1 LEU A 51 -17.743 14.476 -9.929 1.00 60.03 C -ATOM 874 CD2 LEU A 51 -16.808 14.671 -12.302 1.00 60.08 C -ATOM 875 H LEU A 51 -13.438 13.188 -9.288 1.00 0.00 H -ATOM 876 HA LEU A 51 -14.199 14.098 -12.024 1.00 0.00 H -ATOM 877 HB3 LEU A 51 -15.339 15.914 -10.364 1.00 0.00 H -ATOM 878 HB2 LEU A 51 -15.178 14.631 -9.211 1.00 0.00 H -ATOM 879 HG LEU A 51 -16.401 13.122 -10.873 1.00 0.00 H -ATOM 880 HD11 LEU A 51 -18.201 13.536 -9.627 1.00 0.00 H -ATOM 881 HD12 LEU A 51 -17.458 15.003 -9.019 1.00 0.00 H -ATOM 882 HD13 LEU A 51 -18.518 15.071 -10.408 1.00 0.00 H -ATOM 883 HD21 LEU A 51 -17.871 14.744 -12.527 1.00 0.00 H -ATOM 884 HD22 LEU A 51 -16.362 15.644 -12.505 1.00 0.00 H -ATOM 885 HD23 LEU A 51 -16.385 13.970 -13.021 1.00 0.00 H -ATOM 886 N LYS A 52 -12.248 15.604 -12.129 1.00 57.59 N -ATOM 887 CA LYS A 52 -11.262 16.652 -12.368 1.00 58.34 C -ATOM 888 C LYS A 52 -11.968 17.897 -12.923 1.00 58.71 C -ATOM 889 O LYS A 52 -12.316 17.911 -14.102 1.00 56.90 O -ATOM 890 CB LYS A 52 -10.191 16.122 -13.349 1.00 59.12 C -ATOM 891 CG LYS A 52 -9.107 17.152 -13.730 1.00 60.47 C -ATOM 892 CD LYS A 52 -8.114 16.622 -14.774 1.00 62.30 C -ATOM 893 CE LYS A 52 -7.010 17.645 -15.068 1.00 65.70 C -ATOM 894 NZ LYS A 52 -5.936 17.077 -15.900 1.00 65.73 N1+ -ATOM 895 H LYS A 52 -12.522 15.066 -12.942 1.00 0.00 H -ATOM 896 HA LYS A 52 -10.756 16.908 -11.437 1.00 0.00 H -ATOM 897 HB3 LYS A 52 -10.684 15.783 -14.258 1.00 0.00 H -ATOM 898 HB2 LYS A 52 -9.713 15.240 -12.921 1.00 0.00 H -ATOM 899 HG3 LYS A 52 -8.570 17.448 -12.828 1.00 0.00 H -ATOM 900 HG2 LYS A 52 -9.555 18.063 -14.128 1.00 0.00 H -ATOM 901 HD3 LYS A 52 -8.646 16.387 -15.697 1.00 0.00 H -ATOM 902 HD2 LYS A 52 -7.681 15.685 -14.426 1.00 0.00 H -ATOM 903 HE3 LYS A 52 -6.578 17.983 -14.128 1.00 0.00 H -ATOM 904 HE2 LYS A 52 -7.424 18.524 -15.566 1.00 0.00 H -ATOM 905 HZ1 LYS A 52 -6.318 16.796 -16.800 1.00 0.00 H -ATOM 906 HZ2 LYS A 52 -5.218 17.770 -16.057 1.00 0.00 H -ATOM 907 HZ3 LYS A 52 -5.528 16.275 -15.442 1.00 0.00 H -ATOM 908 N GLN A 53 -12.099 18.940 -12.090 1.00 58.77 N -ATOM 909 CA GLN A 53 -12.384 20.300 -12.541 1.00 60.35 C -ATOM 910 C GLN A 53 -11.086 20.902 -13.105 1.00 61.07 C -ATOM 911 O GLN A 53 -10.116 21.017 -12.358 1.00 60.36 O -ATOM 912 CB GLN A 53 -12.928 21.128 -11.359 1.00 60.87 C -ATOM 913 CG GLN A 53 -13.275 22.584 -11.728 1.00 64.55 C -ATOM 914 CD GLN A 53 -13.903 23.352 -10.565 1.00 67.97 C -ATOM 915 OE1 GLN A 53 -15.045 23.794 -10.656 1.00 71.42 O -ATOM 916 NE2 GLN A 53 -13.152 23.552 -9.481 1.00 68.26 N -ATOM 917 H GLN A 53 -11.776 18.851 -11.135 1.00 0.00 H -ATOM 918 HA GLN A 53 -13.148 20.272 -13.319 1.00 0.00 H -ATOM 919 HB3 GLN A 53 -12.202 21.120 -10.547 1.00 0.00 H -ATOM 920 HB2 GLN A 53 -13.817 20.638 -10.968 1.00 0.00 H -ATOM 921 HG3 GLN A 53 -13.969 22.592 -12.570 1.00 0.00 H -ATOM 922 HG2 GLN A 53 -12.387 23.127 -12.052 1.00 0.00 H -ATOM 923 HE22 GLN A 53 -13.527 24.073 -8.702 1.00 0.00 H -ATOM 924 HE21 GLN A 53 -12.198 23.217 -9.447 1.00 0.00 H -ATOM 925 N ILE A 54 -11.091 21.267 -14.397 1.00 63.18 N -ATOM 926 CA ILE A 54 -9.944 21.867 -15.087 1.00 65.00 C -ATOM 927 C ILE A 54 -9.691 23.312 -14.592 1.00 67.34 C -ATOM 928 O ILE A 54 -10.649 24.037 -14.313 1.00 66.89 O -ATOM 929 CB ILE A 54 -10.147 21.852 -16.637 1.00 65.02 C -ATOM 930 CG1 ILE A 54 -10.253 20.400 -17.168 1.00 64.91 C -ATOM 931 CG2 ILE A 54 -9.055 22.618 -17.422 1.00 68.02 C -ATOM 932 CD1 ILE A 54 -10.587 20.293 -18.667 1.00 61.37 C -ATOM 933 H ILE A 54 -11.934 21.151 -14.946 1.00 0.00 H -ATOM 934 HA ILE A 54 -9.063 21.266 -14.852 1.00 0.00 H -ATOM 935 HB ILE A 54 -11.100 22.338 -16.852 1.00 0.00 H -ATOM 936 HG13 ILE A 54 -11.012 19.848 -16.612 1.00 0.00 H -ATOM 937 HG12 ILE A 54 -9.312 19.880 -16.980 1.00 0.00 H -ATOM 938 HG21 ILE A 54 -9.168 22.504 -18.498 1.00 0.00 H -ATOM 939 HG22 ILE A 54 -9.095 23.689 -17.236 1.00 0.00 H -ATOM 940 HG23 ILE A 54 -8.058 22.262 -17.162 1.00 0.00 H -ATOM 941 HD11 ILE A 54 -11.251 19.452 -18.863 1.00 0.00 H -ATOM 942 HD12 ILE A 54 -11.081 21.189 -19.042 1.00 0.00 H -ATOM 943 HD13 ILE A 54 -9.685 20.138 -19.259 1.00 0.00 H -ATOM 944 N GLU A 55 -8.405 23.692 -14.487 1.00 70.15 N -ATOM 945 CA GLU A 55 -7.948 25.016 -14.052 1.00 71.83 C -ATOM 946 C GLU A 55 -8.341 26.129 -15.048 1.00 71.47 C -ATOM 947 O GLU A 55 -8.240 25.927 -16.259 1.00 70.79 O -ATOM 948 CB GLU A 55 -6.418 24.952 -13.822 1.00 73.16 C -ATOM 949 CG GLU A 55 -5.764 26.214 -13.216 1.00 76.56 C -ATOM 950 CD GLU A 55 -6.324 26.588 -11.841 1.00 79.12 C -ATOM 951 OE1 GLU A 55 -6.264 25.728 -10.935 1.00 81.59 O -ATOM 952 OE2 GLU A 55 -6.820 27.728 -11.719 1.00 81.76 O1- -ATOM 953 H GLU A 55 -7.676 23.038 -14.735 1.00 0.00 H -ATOM 954 HA GLU A 55 -8.439 25.217 -13.097 1.00 0.00 H -ATOM 955 HB3 GLU A 55 -5.923 24.733 -14.770 1.00 0.00 H -ATOM 956 HB2 GLU A 55 -6.181 24.103 -13.184 1.00 0.00 H -ATOM 957 HG3 GLU A 55 -5.864 27.061 -13.896 1.00 0.00 H -ATOM 958 HG2 GLU A 55 -4.692 26.044 -13.105 1.00 0.00 H -ATOM 959 N GLY A 56 -8.773 27.285 -14.515 1.00 72.71 N -ATOM 960 CA GLY A 56 -9.251 28.428 -15.300 1.00 73.44 C -ATOM 961 C GLY A 56 -10.694 28.219 -15.796 1.00 73.84 C -ATOM 962 O GLY A 56 -11.341 27.223 -15.471 1.00 74.36 O -ATOM 963 H GLY A 56 -8.764 27.394 -13.511 1.00 0.00 H -ATOM 964 HA3 GLY A 56 -8.589 28.612 -16.148 1.00 0.00 H -ATOM 965 HA2 GLY A 56 -9.218 29.318 -14.671 1.00 0.00 H -ATOM 966 N THR A 57 -11.200 29.190 -16.572 1.00 74.35 N -ATOM 967 CA THR A 57 -12.559 29.213 -17.127 1.00 74.06 C -ATOM 968 C THR A 57 -12.517 29.198 -18.668 1.00 73.22 C -ATOM 969 O THR A 57 -11.495 29.528 -19.272 1.00 72.49 O -ATOM 970 CB THR A 57 -13.318 30.496 -16.683 1.00 74.45 C -ATOM 971 OG1 THR A 57 -12.746 31.682 -17.210 1.00 76.35 O -ATOM 972 CG2 THR A 57 -13.436 30.637 -15.158 1.00 75.14 C -ATOM 973 H THR A 57 -10.626 29.985 -16.814 1.00 0.00 H -ATOM 974 HA THR A 57 -13.128 28.340 -16.799 1.00 0.00 H -ATOM 975 HB THR A 57 -14.336 30.445 -17.072 1.00 0.00 H -ATOM 976 HG1 THR A 57 -12.780 31.643 -18.169 1.00 0.00 H -ATOM 977 HG21 THR A 57 -14.026 31.514 -14.891 1.00 0.00 H -ATOM 978 HG22 THR A 57 -13.932 29.767 -14.727 1.00 0.00 H -ATOM 979 HG23 THR A 57 -12.460 30.738 -14.683 1.00 0.00 H -ATOM 980 N GLY A 58 -13.657 28.816 -19.268 1.00 71.96 N -ATOM 981 CA GLY A 58 -13.825 28.632 -20.706 1.00 71.53 C -ATOM 982 C GLY A 58 -13.195 27.300 -21.133 1.00 71.34 C -ATOM 983 O GLY A 58 -13.094 26.364 -20.337 1.00 72.15 O -ATOM 984 H GLY A 58 -14.434 28.521 -18.690 1.00 0.00 H -ATOM 985 HA3 GLY A 58 -13.384 29.466 -21.255 1.00 0.00 H -ATOM 986 HA2 GLY A 58 -14.890 28.612 -20.938 1.00 0.00 H -ATOM 987 N ILE A 59 -12.788 27.228 -22.408 1.00 70.55 N -ATOM 988 CA ILE A 59 -12.042 26.104 -22.965 1.00 70.70 C -ATOM 989 C ILE A 59 -10.737 26.686 -23.536 1.00 69.49 C -ATOM 990 O ILE A 59 -10.722 27.209 -24.652 1.00 68.49 O -ATOM 991 CB ILE A 59 -12.830 25.347 -24.081 1.00 71.23 C -ATOM 992 CG1 ILE A 59 -14.215 24.864 -23.582 1.00 73.27 C -ATOM 993 CG2 ILE A 59 -12.027 24.152 -24.645 1.00 74.23 C -ATOM 994 CD1 ILE A 59 -15.110 24.276 -24.684 1.00 77.18 C -ATOM 995 H ILE A 59 -12.907 28.021 -23.020 1.00 0.00 H -ATOM 996 HA ILE A 59 -11.779 25.380 -22.191 1.00 0.00 H -ATOM 997 HB ILE A 59 -13.013 26.040 -24.903 1.00 0.00 H -ATOM 998 HG13 ILE A 59 -14.763 25.683 -23.119 1.00 0.00 H -ATOM 999 HG12 ILE A 59 -14.076 24.119 -22.797 1.00 0.00 H -ATOM 1000 HG21 ILE A 59 -12.563 23.644 -25.445 1.00 0.00 H -ATOM 1001 HG22 ILE A 59 -11.073 24.464 -25.064 1.00 0.00 H -ATOM 1002 HG23 ILE A 59 -11.818 23.414 -23.869 1.00 0.00 H -ATOM 1003 HD11 ILE A 59 -16.164 24.417 -24.445 1.00 0.00 H -ATOM 1004 HD12 ILE A 59 -14.925 24.744 -25.651 1.00 0.00 H -ATOM 1005 HD13 ILE A 59 -14.941 23.204 -24.792 1.00 0.00 H -ATOM 1006 N SER A 60 -9.666 26.598 -22.731 1.00 68.87 N -ATOM 1007 CA SER A 60 -8.294 26.956 -23.100 1.00 67.43 C -ATOM 1008 C SER A 60 -7.693 25.975 -24.129 1.00 68.18 C -ATOM 1009 O SER A 60 -8.291 24.938 -24.411 1.00 68.28 O -ATOM 1010 CB SER A 60 -7.460 27.032 -21.802 1.00 66.40 C -ATOM 1011 OG SER A 60 -7.258 25.755 -21.230 1.00 64.01 O -ATOM 1012 H SER A 60 -9.768 26.172 -21.821 1.00 0.00 H -ATOM 1013 HA SER A 60 -8.316 27.949 -23.554 1.00 0.00 H -ATOM 1014 HB3 SER A 60 -7.944 27.679 -21.068 1.00 0.00 H -ATOM 1015 HB2 SER A 60 -6.483 27.472 -22.006 1.00 0.00 H -ATOM 1016 HG SER A 60 -6.676 25.840 -20.469 1.00 0.00 H -ATOM 1017 N MET A 61 -6.500 26.304 -24.656 1.00 67.44 N -ATOM 1018 CA MET A 61 -5.754 25.440 -25.579 1.00 68.17 C -ATOM 1019 C MET A 61 -5.310 24.107 -24.934 1.00 66.44 C -ATOM 1020 O MET A 61 -5.305 23.085 -25.621 1.00 67.20 O -ATOM 1021 CB MET A 61 -4.585 26.244 -26.193 1.00 68.84 C -ATOM 1022 CG MET A 61 -3.904 25.588 -27.412 1.00 71.36 C -ATOM 1023 SD MET A 61 -2.514 24.468 -27.083 1.00 78.92 S -ATOM 1024 CE MET A 61 -1.224 25.657 -26.634 1.00 67.97 C -ATOM 1025 H MET A 61 -6.055 27.171 -24.393 1.00 0.00 H -ATOM 1026 HA MET A 61 -6.440 25.190 -26.391 1.00 0.00 H -ATOM 1027 HB3 MET A 61 -3.843 26.448 -25.420 1.00 0.00 H -ATOM 1028 HB2 MET A 61 -4.953 27.223 -26.504 1.00 0.00 H -ATOM 1029 HG3 MET A 61 -3.533 26.371 -28.074 1.00 0.00 H -ATOM 1030 HG2 MET A 61 -4.644 25.040 -27.995 1.00 0.00 H -ATOM 1031 HE1 MET A 61 -0.283 25.139 -26.447 1.00 0.00 H -ATOM 1032 HE2 MET A 61 -1.069 26.370 -27.444 1.00 0.00 H -ATOM 1033 HE3 MET A 61 -1.497 26.205 -25.732 1.00 0.00 H -ATOM 1034 N SER A 62 -5.009 24.136 -23.623 1.00 64.87 N -ATOM 1035 CA SER A 62 -4.713 22.958 -22.805 1.00 64.65 C -ATOM 1036 C SER A 62 -5.948 22.094 -22.503 1.00 62.96 C -ATOM 1037 O SER A 62 -5.830 20.871 -22.560 1.00 63.59 O -ATOM 1038 CB SER A 62 -3.931 23.382 -21.543 1.00 65.72 C -ATOM 1039 OG SER A 62 -4.720 24.111 -20.624 1.00 70.00 O -ATOM 1040 H SER A 62 -5.060 25.011 -23.121 1.00 0.00 H -ATOM 1041 HA SER A 62 -4.053 22.321 -23.388 1.00 0.00 H -ATOM 1042 HB3 SER A 62 -3.063 23.983 -21.814 1.00 0.00 H -ATOM 1043 HB2 SER A 62 -3.548 22.498 -21.032 1.00 0.00 H -ATOM 1044 HG SER A 62 -4.197 24.279 -19.836 1.00 0.00 H -ATOM 1045 N ALA A 63 -7.106 22.728 -22.240 1.00 61.15 N -ATOM 1046 CA ALA A 63 -8.391 22.054 -22.037 1.00 59.25 C -ATOM 1047 C ALA A 63 -8.921 21.399 -23.324 1.00 57.20 C -ATOM 1048 O ALA A 63 -9.427 20.281 -23.260 1.00 55.09 O -ATOM 1049 CB ALA A 63 -9.415 23.058 -21.486 1.00 58.63 C -ATOM 1050 H ALA A 63 -7.118 23.738 -22.190 1.00 0.00 H -ATOM 1051 HA ALA A 63 -8.246 21.272 -21.290 1.00 0.00 H -ATOM 1052 HB1 ALA A 63 -10.350 22.563 -21.221 1.00 0.00 H -ATOM 1053 HB2 ALA A 63 -9.040 23.553 -20.590 1.00 0.00 H -ATOM 1054 HB3 ALA A 63 -9.647 23.834 -22.215 1.00 0.00 H -ATOM 1055 N CYS A 64 -8.761 22.099 -24.462 1.00 56.46 N -ATOM 1056 CA CYS A 64 -9.136 21.664 -25.806 1.00 55.68 C -ATOM 1057 C CYS A 64 -8.376 20.398 -26.234 1.00 55.63 C -ATOM 1058 O CYS A 64 -9.017 19.421 -26.617 1.00 55.82 O -ATOM 1059 CB CYS A 64 -8.969 22.808 -26.833 1.00 55.01 C -ATOM 1060 SG CYS A 64 -9.529 22.346 -28.500 1.00 52.99 S -ATOM 1061 H CYS A 64 -8.353 23.025 -24.404 1.00 0.00 H -ATOM 1062 HA CYS A 64 -10.198 21.411 -25.766 1.00 0.00 H -ATOM 1063 HB3 CYS A 64 -7.928 23.125 -26.889 1.00 0.00 H -ATOM 1064 HB2 CYS A 64 -9.542 23.682 -26.526 1.00 0.00 H -ATOM 1065 HG CYS A 64 -8.578 21.434 -28.722 1.00 0.00 H -ATOM 1066 N ARG A 65 -7.034 20.435 -26.134 1.00 56.08 N -ATOM 1067 CA ARG A 65 -6.151 19.315 -26.468 1.00 57.07 C -ATOM 1068 C ARG A 65 -6.272 18.123 -25.505 1.00 55.68 C -ATOM 1069 O ARG A 65 -6.108 16.993 -25.963 1.00 53.46 O -ATOM 1070 CB ARG A 65 -4.693 19.804 -26.552 1.00 57.66 C -ATOM 1071 CG ARG A 65 -4.413 20.636 -27.817 1.00 60.28 C -ATOM 1072 CD ARG A 65 -2.932 21.004 -27.989 1.00 61.86 C -ATOM 1073 NE ARG A 65 -2.090 19.822 -28.222 1.00 64.64 N -ATOM 1074 CZ ARG A 65 -1.890 19.192 -29.390 1.00 68.11 C -ATOM 1075 NH1 ARG A 65 -2.429 19.647 -30.529 1.00 69.99 N -ATOM 1076 NH2 ARG A 65 -1.137 18.085 -29.410 1.00 69.14 N1+ -ATOM 1077 H ARG A 65 -6.581 21.276 -25.804 1.00 0.00 H -ATOM 1078 HA ARG A 65 -6.446 18.956 -27.455 1.00 0.00 H -ATOM 1079 HB3 ARG A 65 -4.030 18.937 -26.564 1.00 0.00 H -ATOM 1080 HB2 ARG A 65 -4.433 20.368 -25.655 1.00 0.00 H -ATOM 1081 HG3 ARG A 65 -5.043 21.522 -27.894 1.00 0.00 H -ATOM 1082 HG2 ARG A 65 -4.690 20.002 -28.660 1.00 0.00 H -ATOM 1083 HD3 ARG A 65 -2.582 21.368 -27.024 1.00 0.00 H -ATOM 1084 HD2 ARG A 65 -2.764 21.818 -28.694 1.00 0.00 H -ATOM 1085 HE ARG A 65 -1.712 19.403 -27.379 1.00 0.00 H -ATOM 1086 HH12 ARG A 65 -2.277 19.164 -31.402 1.00 0.00 H -ATOM 1087 HH11 ARG A 65 -2.996 20.483 -30.517 1.00 0.00 H -ATOM 1088 HH22 ARG A 65 -0.974 17.592 -30.277 1.00 0.00 H -ATOM 1089 HH21 ARG A 65 -0.735 17.726 -28.557 1.00 0.00 H -ATOM 1090 N GLU A 66 -6.580 18.378 -24.219 1.00 56.21 N -ATOM 1091 CA GLU A 66 -6.848 17.332 -23.232 1.00 55.67 C -ATOM 1092 C GLU A 66 -8.118 16.536 -23.559 1.00 54.39 C -ATOM 1093 O GLU A 66 -8.039 15.313 -23.654 1.00 54.06 O -ATOM 1094 CB GLU A 66 -6.827 17.899 -21.793 1.00 56.14 C -ATOM 1095 CG GLU A 66 -7.229 16.868 -20.715 1.00 60.24 C -ATOM 1096 CD GLU A 66 -6.990 17.306 -19.271 1.00 65.32 C -ATOM 1097 OE1 GLU A 66 -6.853 18.525 -19.025 1.00 69.39 O -ATOM 1098 OE2 GLU A 66 -6.955 16.393 -18.417 1.00 65.01 O1- -ATOM 1099 H GLU A 66 -6.685 19.332 -23.901 1.00 0.00 H -ATOM 1100 HA GLU A 66 -6.028 16.619 -23.303 1.00 0.00 H -ATOM 1101 HB3 GLU A 66 -7.489 18.764 -21.728 1.00 0.00 H -ATOM 1102 HB2 GLU A 66 -5.824 18.271 -21.579 1.00 0.00 H -ATOM 1103 HG3 GLU A 66 -6.680 15.944 -20.880 1.00 0.00 H -ATOM 1104 HG2 GLU A 66 -8.287 16.623 -20.804 1.00 0.00 H -ATOM 1105 N ILE A 67 -9.238 17.248 -23.765 1.00 53.50 N -ATOM 1106 CA ILE A 67 -10.530 16.677 -24.152 1.00 53.29 C -ATOM 1107 C ILE A 67 -10.465 15.935 -25.502 1.00 52.39 C -ATOM 1108 O ILE A 67 -10.981 14.824 -25.585 1.00 51.69 O -ATOM 1109 CB ILE A 67 -11.646 17.767 -24.195 1.00 53.74 C -ATOM 1110 CG1 ILE A 67 -11.961 18.289 -22.773 1.00 53.27 C -ATOM 1111 CG2 ILE A 67 -12.965 17.341 -24.887 1.00 53.91 C -ATOM 1112 CD1 ILE A 67 -12.649 19.665 -22.753 1.00 47.24 C -ATOM 1113 H ILE A 67 -9.212 18.255 -23.668 1.00 0.00 H -ATOM 1114 HA ILE A 67 -10.799 15.944 -23.388 1.00 0.00 H -ATOM 1115 HB ILE A 67 -11.245 18.607 -24.766 1.00 0.00 H -ATOM 1116 HG13 ILE A 67 -11.048 18.362 -22.182 1.00 0.00 H -ATOM 1117 HG12 ILE A 67 -12.584 17.562 -22.251 1.00 0.00 H -ATOM 1118 HG21 ILE A 67 -13.724 18.119 -24.808 1.00 0.00 H -ATOM 1119 HG22 ILE A 67 -12.833 17.150 -25.951 1.00 0.00 H -ATOM 1120 HG23 ILE A 67 -13.373 16.438 -24.431 1.00 0.00 H -ATOM 1121 HD11 ILE A 67 -12.101 20.360 -22.116 1.00 0.00 H -ATOM 1122 HD12 ILE A 67 -12.706 20.116 -23.744 1.00 0.00 H -ATOM 1123 HD13 ILE A 67 -13.665 19.589 -22.365 1.00 0.00 H -ATOM 1124 N ALA A 68 -9.806 16.544 -26.505 1.00 51.35 N -ATOM 1125 CA ALA A 68 -9.658 16.005 -27.858 1.00 50.62 C -ATOM 1126 C ALA A 68 -8.895 14.674 -27.922 1.00 50.08 C -ATOM 1127 O ALA A 68 -9.362 13.766 -28.607 1.00 48.53 O -ATOM 1128 CB ALA A 68 -8.993 17.051 -28.765 1.00 50.29 C -ATOM 1129 H ALA A 68 -9.407 17.461 -26.350 1.00 0.00 H -ATOM 1130 HA ALA A 68 -10.664 15.825 -28.242 1.00 0.00 H -ATOM 1131 HB1 ALA A 68 -8.865 16.671 -29.780 1.00 0.00 H -ATOM 1132 HB2 ALA A 68 -9.601 17.953 -28.833 1.00 0.00 H -ATOM 1133 HB3 ALA A 68 -8.009 17.337 -28.392 1.00 0.00 H -ATOM 1134 N LEU A 69 -7.760 14.571 -27.210 1.00 49.60 N -ATOM 1135 CA LEU A 69 -6.928 13.366 -27.205 1.00 51.20 C -ATOM 1136 C LEU A 69 -7.482 12.266 -26.284 1.00 51.55 C -ATOM 1137 O LEU A 69 -7.461 11.108 -26.695 1.00 50.96 O -ATOM 1138 CB LEU A 69 -5.461 13.726 -26.885 1.00 51.65 C -ATOM 1139 CG LEU A 69 -4.746 14.471 -28.038 1.00 54.33 C -ATOM 1140 CD1 LEU A 69 -3.401 15.058 -27.577 1.00 52.59 C -ATOM 1141 CD2 LEU A 69 -4.561 13.576 -29.283 1.00 54.25 C -ATOM 1142 H LEU A 69 -7.431 15.354 -26.660 1.00 0.00 H -ATOM 1143 HA LEU A 69 -6.952 12.942 -28.211 1.00 0.00 H -ATOM 1144 HB3 LEU A 69 -4.894 12.823 -26.654 1.00 0.00 H -ATOM 1145 HB2 LEU A 69 -5.436 14.332 -25.978 1.00 0.00 H -ATOM 1146 HG LEU A 69 -5.366 15.319 -28.333 1.00 0.00 H -ATOM 1147 HD11 LEU A 69 -2.745 15.287 -28.417 1.00 0.00 H -ATOM 1148 HD12 LEU A 69 -3.555 15.988 -27.030 1.00 0.00 H -ATOM 1149 HD13 LEU A 69 -2.871 14.361 -26.929 1.00 0.00 H -ATOM 1150 HD21 LEU A 69 -3.530 13.555 -29.636 1.00 0.00 H -ATOM 1151 HD22 LEU A 69 -4.842 12.540 -29.091 1.00 0.00 H -ATOM 1152 HD23 LEU A 69 -5.178 13.931 -30.109 1.00 0.00 H -ATOM 1153 N LEU A 70 -8.024 12.622 -25.104 1.00 53.45 N -ATOM 1154 CA LEU A 70 -8.687 11.670 -24.199 1.00 53.84 C -ATOM 1155 C LEU A 70 -9.971 11.047 -24.779 1.00 54.62 C -ATOM 1156 O LEU A 70 -10.323 9.942 -24.372 1.00 54.54 O -ATOM 1157 CB LEU A 70 -9.014 12.344 -22.851 1.00 53.36 C -ATOM 1158 CG LEU A 70 -7.813 12.543 -21.905 1.00 55.09 C -ATOM 1159 CD1 LEU A 70 -8.225 13.422 -20.713 1.00 51.81 C -ATOM 1160 CD2 LEU A 70 -7.212 11.207 -21.419 1.00 54.34 C -ATOM 1161 H LEU A 70 -8.021 13.591 -24.814 1.00 0.00 H -ATOM 1162 HA LEU A 70 -7.994 10.845 -24.024 1.00 0.00 H -ATOM 1163 HB3 LEU A 70 -9.741 11.741 -22.313 1.00 0.00 H -ATOM 1164 HB2 LEU A 70 -9.518 13.293 -23.041 1.00 0.00 H -ATOM 1165 HG LEU A 70 -7.042 13.086 -22.451 1.00 0.00 H -ATOM 1166 HD11 LEU A 70 -7.352 13.806 -20.186 1.00 0.00 H -ATOM 1167 HD12 LEU A 70 -8.823 14.277 -21.031 1.00 0.00 H -ATOM 1168 HD13 LEU A 70 -8.824 12.858 -20.001 1.00 0.00 H -ATOM 1169 HD21 LEU A 70 -7.056 11.195 -20.339 1.00 0.00 H -ATOM 1170 HD22 LEU A 70 -7.854 10.358 -21.655 1.00 0.00 H -ATOM 1171 HD23 LEU A 70 -6.245 11.020 -21.885 1.00 0.00 H -ATOM 1172 N ARG A 71 -10.637 11.741 -25.717 1.00 54.95 N -ATOM 1173 CA ARG A 71 -11.821 11.245 -26.423 1.00 53.79 C -ATOM 1174 C ARG A 71 -11.507 10.100 -27.410 1.00 52.54 C -ATOM 1175 O ARG A 71 -12.409 9.310 -27.694 1.00 54.07 O -ATOM 1176 CB ARG A 71 -12.521 12.447 -27.099 1.00 54.33 C -ATOM 1177 CG ARG A 71 -13.849 12.156 -27.819 1.00 55.95 C -ATOM 1178 CD ARG A 71 -14.996 11.831 -26.848 1.00 57.44 C -ATOM 1179 NE ARG A 71 -16.210 11.392 -27.545 1.00 54.94 N -ATOM 1180 CZ ARG A 71 -16.412 10.169 -28.064 1.00 57.54 C -ATOM 1181 NH1 ARG A 71 -15.473 9.214 -28.004 1.00 61.21 N -ATOM 1182 NH2 ARG A 71 -17.577 9.893 -28.661 1.00 59.42 N1+ -ATOM 1183 H ARG A 71 -10.309 12.658 -25.987 1.00 0.00 H -ATOM 1184 HA ARG A 71 -12.494 10.840 -25.666 1.00 0.00 H -ATOM 1185 HB3 ARG A 71 -11.832 12.902 -27.812 1.00 0.00 H -ATOM 1186 HB2 ARG A 71 -12.723 13.206 -26.345 1.00 0.00 H -ATOM 1187 HG3 ARG A 71 -13.763 11.434 -28.632 1.00 0.00 H -ATOM 1188 HG2 ARG A 71 -14.110 13.098 -28.304 1.00 0.00 H -ATOM 1189 HD3 ARG A 71 -15.305 12.775 -26.399 1.00 0.00 H -ATOM 1190 HD2 ARG A 71 -14.713 11.186 -26.017 1.00 0.00 H -ATOM 1191 HE ARG A 71 -16.926 12.094 -27.668 1.00 0.00 H -ATOM 1192 HH12 ARG A 71 -15.650 8.310 -28.424 1.00 0.00 H -ATOM 1193 HH11 ARG A 71 -14.562 9.405 -27.607 1.00 0.00 H -ATOM 1194 HH22 ARG A 71 -17.723 8.978 -29.069 1.00 0.00 H -ATOM 1195 HH21 ARG A 71 -18.304 10.589 -28.726 1.00 0.00 H -ATOM 1196 N GLU A 72 -10.252 10.020 -27.890 1.00 51.56 N -ATOM 1197 CA GLU A 72 -9.794 9.048 -28.885 1.00 50.86 C -ATOM 1198 C GLU A 72 -8.986 7.891 -28.274 1.00 50.64 C -ATOM 1199 O GLU A 72 -9.125 6.765 -28.755 1.00 49.56 O -ATOM 1200 CB GLU A 72 -8.946 9.773 -29.956 1.00 49.03 C -ATOM 1201 CG GLU A 72 -9.657 10.932 -30.687 1.00 51.13 C -ATOM 1202 CD GLU A 72 -10.960 10.532 -31.380 1.00 51.32 C -ATOM 1203 OE1 GLU A 72 -10.928 9.532 -32.130 1.00 51.13 O -ATOM 1204 OE2 GLU A 72 -11.967 11.237 -31.145 1.00 54.43 O1- -ATOM 1205 H GLU A 72 -9.567 10.701 -27.591 1.00 0.00 H -ATOM 1206 HA GLU A 72 -10.657 8.598 -29.380 1.00 0.00 H -ATOM 1207 HB3 GLU A 72 -8.597 9.049 -30.693 1.00 0.00 H -ATOM 1208 HB2 GLU A 72 -8.042 10.171 -29.492 1.00 0.00 H -ATOM 1209 HG3 GLU A 72 -8.989 11.358 -31.437 1.00 0.00 H -ATOM 1210 HG2 GLU A 72 -9.870 11.732 -29.983 1.00 0.00 H -ATOM 1211 N LEU A 73 -8.149 8.171 -27.258 1.00 49.58 N -ATOM 1212 CA LEU A 73 -7.255 7.186 -26.637 1.00 50.99 C -ATOM 1213 C LEU A 73 -8.034 6.155 -25.799 1.00 50.99 C -ATOM 1214 O LEU A 73 -8.899 6.537 -25.010 1.00 50.29 O -ATOM 1215 CB LEU A 73 -6.196 7.904 -25.767 1.00 48.65 C -ATOM 1216 CG LEU A 73 -5.174 8.787 -26.528 1.00 49.93 C -ATOM 1217 CD1 LEU A 73 -4.413 9.706 -25.550 1.00 46.84 C -ATOM 1218 CD2 LEU A 73 -4.209 7.991 -27.432 1.00 45.64 C -ATOM 1219 H LEU A 73 -8.080 9.118 -26.913 1.00 0.00 H -ATOM 1220 HA LEU A 73 -6.751 6.650 -27.441 1.00 0.00 H -ATOM 1221 HB3 LEU A 73 -5.642 7.173 -25.177 1.00 0.00 H -ATOM 1222 HB2 LEU A 73 -6.723 8.526 -25.040 1.00 0.00 H -ATOM 1223 HG LEU A 73 -5.730 9.433 -27.203 1.00 0.00 H -ATOM 1224 HD11 LEU A 73 -3.357 9.794 -25.800 1.00 0.00 H -ATOM 1225 HD12 LEU A 73 -4.826 10.715 -25.567 1.00 0.00 H -ATOM 1226 HD13 LEU A 73 -4.476 9.350 -24.521 1.00 0.00 H -ATOM 1227 HD21 LEU A 73 -4.051 8.511 -28.377 1.00 0.00 H -ATOM 1228 HD22 LEU A 73 -3.230 7.850 -26.973 1.00 0.00 H -ATOM 1229 HD23 LEU A 73 -4.586 7.003 -27.684 1.00 0.00 H -ATOM 1230 N LYS A 74 -7.692 4.869 -25.980 1.00 52.18 N -ATOM 1231 CA LYS A 74 -8.308 3.736 -25.296 1.00 53.28 C -ATOM 1232 C LYS A 74 -7.281 2.599 -25.188 1.00 52.15 C -ATOM 1233 O LYS A 74 -6.967 1.965 -26.196 1.00 53.17 O -ATOM 1234 CB LYS A 74 -9.607 3.319 -26.027 1.00 53.76 C -ATOM 1235 CG LYS A 74 -10.354 2.150 -25.357 0.00 53.29 C -ATOM 1236 CD LYS A 74 -11.671 1.799 -26.062 0.00 53.33 C -ATOM 1237 CE LYS A 74 -12.409 0.644 -25.370 0.00 53.36 C -ATOM 1238 NZ LYS A 74 -13.669 0.323 -26.059 0.00 53.36 N1+ -ATOM 1239 H LYS A 74 -6.974 4.636 -26.655 1.00 0.00 H -ATOM 1240 HA LYS A 74 -8.579 4.042 -24.285 1.00 0.00 H -ATOM 1241 HB3 LYS A 74 -9.381 3.058 -27.062 1.00 0.00 H -ATOM 1242 HB2 LYS A 74 -10.278 4.177 -26.073 1.00 0.00 H -ATOM 1243 HG3 LYS A 74 -10.563 2.409 -24.320 1.00 0.00 H -ATOM 1244 HG2 LYS A 74 -9.721 1.263 -25.332 1.00 0.00 H -ATOM 1245 HD3 LYS A 74 -11.466 1.536 -27.101 1.00 0.00 H -ATOM 1246 HD2 LYS A 74 -12.313 2.680 -26.089 1.00 0.00 H -ATOM 1247 HE3 LYS A 74 -12.632 0.904 -24.334 1.00 0.00 H -ATOM 1248 HE2 LYS A 74 -11.782 -0.248 -25.350 1.00 0.00 H -ATOM 1249 HZ1 LYS A 74 -14.271 1.135 -26.057 1.00 0.00 H -ATOM 1250 HZ2 LYS A 74 -13.473 0.053 -27.012 1.00 0.00 H -ATOM 1251 HZ3 LYS A 74 -14.131 -0.438 -25.582 1.00 0.00 H -ATOM 1252 N HIS A 75 -6.792 2.362 -23.961 1.00 50.74 N -ATOM 1253 CA HIS A 75 -5.824 1.318 -23.621 1.00 49.66 C -ATOM 1254 C HIS A 75 -5.926 1.039 -22.107 1.00 50.96 C -ATOM 1255 O HIS A 75 -6.095 2.001 -21.356 1.00 50.45 O -ATOM 1256 CB HIS A 75 -4.413 1.799 -24.017 1.00 49.60 C -ATOM 1257 CG HIS A 75 -3.300 0.798 -23.820 1.00 50.03 C -ATOM 1258 ND1 HIS A 75 -2.557 0.724 -22.637 1.00 44.97 N -ATOM 1259 CD2 HIS A 75 -2.836 -0.161 -24.696 1.00 48.58 C -ATOM 1260 CE1 HIS A 75 -1.696 -0.264 -22.838 1.00 47.72 C -ATOM 1261 NE2 HIS A 75 -1.810 -0.820 -24.042 1.00 45.39 N -ATOM 1262 H HIS A 75 -7.099 2.934 -23.186 1.00 0.00 H -ATOM 1263 HA HIS A 75 -6.075 0.441 -24.213 1.00 0.00 H -ATOM 1264 HB3 HIS A 75 -4.156 2.716 -23.483 1.00 0.00 H -ATOM 1265 HB2 HIS A 75 -4.419 2.051 -25.074 1.00 0.00 H -ATOM 1266 HD2 HIS A 75 -3.140 -0.416 -25.700 1.00 0.00 H -ATOM 1267 HE1 HIS A 75 -0.970 -0.584 -22.105 1.00 0.00 H -ATOM 1268 HE2 HIS A 75 -1.239 -1.575 -24.402 1.00 0.00 H -ATOM 1269 N PRO A 76 -5.803 -0.241 -21.667 1.00 52.16 N -ATOM 1270 CA PRO A 76 -5.826 -0.611 -20.234 1.00 52.31 C -ATOM 1271 C PRO A 76 -4.862 0.128 -19.286 1.00 50.81 C -ATOM 1272 O PRO A 76 -5.204 0.265 -18.113 1.00 51.24 O -ATOM 1273 CB PRO A 76 -5.530 -2.120 -20.229 1.00 52.41 C -ATOM 1274 CG PRO A 76 -6.030 -2.605 -21.575 1.00 54.45 C -ATOM 1275 CD PRO A 76 -5.704 -1.443 -22.503 1.00 54.15 C -ATOM 1276 HA PRO A 76 -6.848 -0.449 -19.886 1.00 0.00 H -ATOM 1277 HB3 PRO A 76 -6.009 -2.642 -19.400 1.00 0.00 H -ATOM 1278 HB2 PRO A 76 -4.456 -2.303 -20.158 1.00 0.00 H -ATOM 1279 HG3 PRO A 76 -7.111 -2.740 -21.528 1.00 0.00 H -ATOM 1280 HG2 PRO A 76 -5.585 -3.549 -21.890 1.00 0.00 H -ATOM 1281 HD2 PRO A 76 -4.686 -1.532 -22.881 1.00 0.00 H -ATOM 1282 HD3 PRO A 76 -6.393 -1.455 -23.346 1.00 0.00 H -ATOM 1283 N ASN A 77 -3.699 0.581 -19.787 1.00 50.01 N -ATOM 1284 CA ASN A 77 -2.668 1.253 -18.986 1.00 49.63 C -ATOM 1285 C ASN A 77 -2.566 2.762 -19.256 1.00 48.16 C -ATOM 1286 O ASN A 77 -1.568 3.369 -18.875 1.00 49.79 O -ATOM 1287 CB ASN A 77 -1.304 0.533 -19.103 1.00 47.52 C -ATOM 1288 CG ASN A 77 -1.352 -0.950 -18.719 1.00 49.37 C -ATOM 1289 OD1 ASN A 77 -0.927 -1.809 -19.487 1.00 54.26 O -ATOM 1290 ND2 ASN A 77 -1.857 -1.254 -17.520 1.00 45.70 N -ATOM 1291 H ASN A 77 -3.480 0.444 -20.765 1.00 0.00 H -ATOM 1292 HA ASN A 77 -2.950 1.229 -17.941 1.00 0.00 H -ATOM 1293 HB3 ASN A 77 -0.578 1.005 -18.440 1.00 0.00 H -ATOM 1294 HB2 ASN A 77 -0.907 0.632 -20.113 1.00 0.00 H -ATOM 1295 HD22 ASN A 77 -1.884 -2.214 -17.208 1.00 0.00 H -ATOM 1296 HD21 ASN A 77 -2.199 -0.526 -16.907 1.00 0.00 H -ATOM 1297 N VAL A 78 -3.625 3.355 -19.824 1.00 47.32 N -ATOM 1298 CA VAL A 78 -3.844 4.800 -19.877 1.00 47.64 C -ATOM 1299 C VAL A 78 -5.231 5.064 -19.263 1.00 48.18 C -ATOM 1300 O VAL A 78 -6.159 4.296 -19.524 1.00 48.75 O -ATOM 1301 CB VAL A 78 -3.807 5.330 -21.341 1.00 47.71 C -ATOM 1302 CG1 VAL A 78 -4.159 6.827 -21.480 1.00 45.11 C -ATOM 1303 CG2 VAL A 78 -2.435 5.069 -21.995 1.00 45.55 C -ATOM 1304 H VAL A 78 -4.412 2.790 -20.115 1.00 0.00 H -ATOM 1305 HA VAL A 78 -3.096 5.329 -19.284 1.00 0.00 H -ATOM 1306 HB VAL A 78 -4.544 4.775 -21.925 1.00 0.00 H -ATOM 1307 HG11 VAL A 78 -4.030 7.168 -22.508 1.00 0.00 H -ATOM 1308 HG12 VAL A 78 -5.195 7.033 -21.213 1.00 0.00 H -ATOM 1309 HG13 VAL A 78 -3.520 7.443 -20.846 1.00 0.00 H -ATOM 1310 HG21 VAL A 78 -2.400 5.464 -23.009 1.00 0.00 H -ATOM 1311 HG22 VAL A 78 -1.630 5.537 -21.428 1.00 0.00 H -ATOM 1312 HG23 VAL A 78 -2.216 4.003 -22.063 1.00 0.00 H -ATOM 1313 N ILE A 79 -5.355 6.123 -18.446 1.00 48.52 N -ATOM 1314 CA ILE A 79 -6.593 6.481 -17.742 1.00 49.37 C -ATOM 1315 C ILE A 79 -7.731 6.857 -18.724 1.00 50.31 C -ATOM 1316 O ILE A 79 -7.486 7.577 -19.694 1.00 51.56 O -ATOM 1317 CB ILE A 79 -6.334 7.634 -16.725 1.00 49.17 C -ATOM 1318 CG1 ILE A 79 -7.450 7.783 -15.668 1.00 54.38 C -ATOM 1319 CG2 ILE A 79 -6.069 9.008 -17.382 1.00 48.64 C -ATOM 1320 CD1 ILE A 79 -7.546 6.636 -14.654 1.00 56.54 C -ATOM 1321 H ILE A 79 -4.556 6.722 -18.276 1.00 0.00 H -ATOM 1322 HA ILE A 79 -6.900 5.590 -17.193 1.00 0.00 H -ATOM 1323 HB ILE A 79 -5.423 7.376 -16.184 1.00 0.00 H -ATOM 1324 HG13 ILE A 79 -8.418 7.940 -16.142 1.00 0.00 H -ATOM 1325 HG12 ILE A 79 -7.246 8.688 -15.103 1.00 0.00 H -ATOM 1326 HG21 ILE A 79 -5.734 9.735 -16.643 1.00 0.00 H -ATOM 1327 HG22 ILE A 79 -5.295 8.941 -18.148 1.00 0.00 H -ATOM 1328 HG23 ILE A 79 -6.964 9.423 -17.845 1.00 0.00 H -ATOM 1329 HD11 ILE A 79 -8.327 6.840 -13.923 1.00 0.00 H -ATOM 1330 HD12 ILE A 79 -7.785 5.684 -15.126 1.00 0.00 H -ATOM 1331 HD13 ILE A 79 -6.612 6.520 -14.104 1.00 0.00 H -ATOM 1332 N SER A 80 -8.936 6.315 -18.476 1.00 52.47 N -ATOM 1333 CA SER A 80 -10.077 6.405 -19.389 1.00 53.87 C -ATOM 1334 C SER A 80 -11.029 7.539 -18.984 1.00 53.97 C -ATOM 1335 O SER A 80 -11.580 7.502 -17.883 1.00 56.65 O -ATOM 1336 CB SER A 80 -10.793 5.040 -19.424 1.00 54.32 C -ATOM 1337 OG SER A 80 -11.848 5.015 -20.365 1.00 61.62 O -ATOM 1338 H SER A 80 -9.070 5.741 -17.655 1.00 0.00 H -ATOM 1339 HA SER A 80 -9.714 6.592 -20.399 1.00 0.00 H -ATOM 1340 HB3 SER A 80 -11.200 4.788 -18.444 1.00 0.00 H -ATOM 1341 HB2 SER A 80 -10.088 4.254 -19.686 1.00 0.00 H -ATOM 1342 HG SER A 80 -12.631 5.393 -19.951 1.00 0.00 H -ATOM 1343 N LEU A 81 -11.232 8.496 -19.907 1.00 53.54 N -ATOM 1344 CA LEU A 81 -12.243 9.550 -19.807 1.00 53.18 C -ATOM 1345 C LEU A 81 -13.641 8.951 -20.034 1.00 54.31 C -ATOM 1346 O LEU A 81 -13.919 8.455 -21.127 1.00 55.19 O -ATOM 1347 CB LEU A 81 -11.909 10.671 -20.819 1.00 52.21 C -ATOM 1348 CG LEU A 81 -12.904 11.859 -20.871 1.00 50.68 C -ATOM 1349 CD1 LEU A 81 -12.972 12.624 -19.536 1.00 45.57 C -ATOM 1350 CD2 LEU A 81 -12.606 12.799 -22.058 1.00 49.06 C -ATOM 1351 H LEU A 81 -10.731 8.445 -20.784 1.00 0.00 H -ATOM 1352 HA LEU A 81 -12.194 9.970 -18.801 1.00 0.00 H -ATOM 1353 HB3 LEU A 81 -11.830 10.228 -21.814 1.00 0.00 H -ATOM 1354 HB2 LEU A 81 -10.918 11.057 -20.580 1.00 0.00 H -ATOM 1355 HG LEU A 81 -13.899 11.457 -21.067 1.00 0.00 H -ATOM 1356 HD11 LEU A 81 -12.968 13.705 -19.677 1.00 0.00 H -ATOM 1357 HD12 LEU A 81 -13.888 12.378 -19.003 1.00 0.00 H -ATOM 1358 HD13 LEU A 81 -12.140 12.379 -18.877 1.00 0.00 H -ATOM 1359 HD21 LEU A 81 -13.531 13.117 -22.540 1.00 0.00 H -ATOM 1360 HD22 LEU A 81 -12.071 13.698 -21.751 1.00 0.00 H -ATOM 1361 HD23 LEU A 81 -12.004 12.314 -22.825 1.00 0.00 H -ATOM 1362 N GLN A 82 -14.477 9.007 -18.989 1.00 55.12 N -ATOM 1363 CA GLN A 82 -15.824 8.441 -18.972 1.00 55.85 C -ATOM 1364 C GLN A 82 -16.886 9.415 -19.508 1.00 55.64 C -ATOM 1365 O GLN A 82 -17.813 8.961 -20.179 1.00 56.53 O -ATOM 1366 CB GLN A 82 -16.173 8.005 -17.530 1.00 57.01 C -ATOM 1367 CG GLN A 82 -15.269 6.913 -16.917 1.00 59.93 C -ATOM 1368 CD GLN A 82 -15.168 5.647 -17.771 1.00 67.99 C -ATOM 1369 OE1 GLN A 82 -14.164 5.423 -18.443 1.00 76.71 O -ATOM 1370 NE2 GLN A 82 -16.218 4.824 -17.762 1.00 73.45 N -ATOM 1371 H GLN A 82 -14.168 9.443 -18.130 1.00 0.00 H -ATOM 1372 HA GLN A 82 -15.850 7.564 -19.621 1.00 0.00 H -ATOM 1373 HB3 GLN A 82 -17.206 7.653 -17.504 1.00 0.00 H -ATOM 1374 HB2 GLN A 82 -16.146 8.875 -16.873 1.00 0.00 H -ATOM 1375 HG3 GLN A 82 -15.635 6.647 -15.925 1.00 0.00 H -ATOM 1376 HG2 GLN A 82 -14.263 7.304 -16.770 1.00 0.00 H -ATOM 1377 HE22 GLN A 82 -16.196 3.974 -18.305 1.00 0.00 H -ATOM 1378 HE21 GLN A 82 -17.025 5.034 -17.193 1.00 0.00 H -ATOM 1379 N LYS A 83 -16.751 10.717 -19.198 1.00 55.61 N -ATOM 1380 CA LYS A 83 -17.745 11.747 -19.515 1.00 54.43 C -ATOM 1381 C LYS A 83 -17.137 13.143 -19.315 1.00 53.52 C -ATOM 1382 O LYS A 83 -16.264 13.310 -18.465 1.00 52.42 O -ATOM 1383 CB LYS A 83 -18.996 11.547 -18.621 1.00 56.11 C -ATOM 1384 CG LYS A 83 -20.211 12.422 -18.972 1.00 58.01 C -ATOM 1385 CD LYS A 83 -21.442 12.020 -18.144 0.00 57.39 C -ATOM 1386 CE LYS A 83 -22.711 12.809 -18.490 0.00 57.51 C -ATOM 1387 NZ LYS A 83 -23.225 12.455 -19.824 0.00 57.47 N1+ -ATOM 1388 H LYS A 83 -15.952 11.025 -18.661 1.00 0.00 H -ATOM 1389 HA LYS A 83 -18.024 11.644 -20.565 1.00 0.00 H -ATOM 1390 HB3 LYS A 83 -18.733 11.712 -17.576 1.00 0.00 H -ATOM 1391 HB2 LYS A 83 -19.323 10.509 -18.685 1.00 0.00 H -ATOM 1392 HG3 LYS A 83 -20.427 12.333 -20.037 1.00 0.00 H -ATOM 1393 HG2 LYS A 83 -19.989 13.472 -18.782 1.00 0.00 H -ATOM 1394 HD3 LYS A 83 -21.218 12.152 -17.086 1.00 0.00 H -ATOM 1395 HD2 LYS A 83 -21.638 10.954 -18.269 1.00 0.00 H -ATOM 1396 HE3 LYS A 83 -22.533 13.883 -18.439 1.00 0.00 H -ATOM 1397 HE2 LYS A 83 -23.486 12.580 -17.758 1.00 0.00 H -ATOM 1398 HZ1 LYS A 83 -24.122 12.914 -19.961 1.00 0.00 H -ATOM 1399 HZ2 LYS A 83 -22.575 12.748 -20.538 1.00 0.00 H -ATOM 1400 HZ3 LYS A 83 -23.368 11.457 -19.875 1.00 0.00 H -ATOM 1401 N VAL A 84 -17.647 14.125 -20.072 1.00 52.25 N -ATOM 1402 CA VAL A 84 -17.322 15.542 -19.913 1.00 52.06 C -ATOM 1403 C VAL A 84 -18.624 16.299 -19.586 1.00 53.83 C -ATOM 1404 O VAL A 84 -19.623 16.102 -20.280 1.00 55.20 O -ATOM 1405 CB VAL A 84 -16.725 16.148 -21.219 1.00 52.77 C -ATOM 1406 CG1 VAL A 84 -16.346 17.640 -21.087 1.00 46.20 C -ATOM 1407 CG2 VAL A 84 -15.510 15.346 -21.725 1.00 54.27 C -ATOM 1408 H VAL A 84 -18.371 13.917 -20.745 1.00 0.00 H -ATOM 1409 HA VAL A 84 -16.610 15.688 -19.100 1.00 0.00 H -ATOM 1410 HB VAL A 84 -17.478 16.087 -22.007 1.00 0.00 H -ATOM 1411 HG11 VAL A 84 -15.860 18.006 -21.993 1.00 0.00 H -ATOM 1412 HG12 VAL A 84 -17.216 18.275 -20.922 1.00 0.00 H -ATOM 1413 HG13 VAL A 84 -15.656 17.801 -20.259 1.00 0.00 H -ATOM 1414 HG21 VAL A 84 -15.045 15.826 -22.586 1.00 0.00 H -ATOM 1415 HG22 VAL A 84 -14.750 15.236 -20.955 1.00 0.00 H -ATOM 1416 HG23 VAL A 84 -15.798 14.342 -22.039 1.00 0.00 H -ATOM 1417 N PHE A 85 -18.577 17.166 -18.561 1.00 55.25 N -ATOM 1418 CA PHE A 85 -19.645 18.117 -18.242 1.00 55.43 C -ATOM 1419 C PHE A 85 -19.151 19.527 -18.588 1.00 55.18 C -ATOM 1420 O PHE A 85 -18.003 19.865 -18.290 1.00 54.69 O -ATOM 1421 CB PHE A 85 -20.008 18.077 -16.744 1.00 56.33 C -ATOM 1422 CG PHE A 85 -20.473 16.747 -16.185 1.00 57.01 C -ATOM 1423 CD1 PHE A 85 -21.829 16.374 -16.287 1.00 61.77 C -ATOM 1424 CD2 PHE A 85 -19.541 15.824 -15.663 1.00 58.81 C -ATOM 1425 CE1 PHE A 85 -22.246 15.145 -15.797 1.00 62.44 C -ATOM 1426 CE2 PHE A 85 -19.978 14.596 -15.185 1.00 61.02 C -ATOM 1427 CZ PHE A 85 -21.326 14.266 -15.242 1.00 60.11 C -ATOM 1428 H PHE A 85 -17.714 17.277 -18.043 1.00 0.00 H -ATOM 1429 HA PHE A 85 -20.546 17.899 -18.819 1.00 0.00 H -ATOM 1430 HB3 PHE A 85 -20.807 18.797 -16.560 1.00 0.00 H -ATOM 1431 HB2 PHE A 85 -19.175 18.429 -16.146 1.00 0.00 H -ATOM 1432 HD1 PHE A 85 -22.548 17.051 -16.722 1.00 0.00 H -ATOM 1433 HD2 PHE A 85 -18.491 16.075 -15.618 1.00 0.00 H -ATOM 1434 HE1 PHE A 85 -23.289 14.874 -15.851 1.00 0.00 H -ATOM 1435 HE2 PHE A 85 -19.269 13.897 -14.766 1.00 0.00 H -ATOM 1436 HZ PHE A 85 -21.660 13.311 -14.867 1.00 0.00 H -ATOM 1437 N LEU A 86 -20.055 20.330 -19.164 1.00 55.79 N -ATOM 1438 CA LEU A 86 -19.840 21.739 -19.472 1.00 56.25 C -ATOM 1439 C LEU A 86 -20.846 22.541 -18.639 1.00 57.42 C -ATOM 1440 O LEU A 86 -22.024 22.604 -18.996 1.00 56.78 O -ATOM 1441 CB LEU A 86 -20.034 21.973 -20.990 1.00 56.23 C -ATOM 1442 CG LEU A 86 -18.984 21.277 -21.889 1.00 56.77 C -ATOM 1443 CD1 LEU A 86 -19.354 21.418 -23.381 1.00 57.90 C -ATOM 1444 CD2 LEU A 86 -17.547 21.756 -21.598 1.00 53.18 C -ATOM 1445 H LEU A 86 -20.978 19.974 -19.365 1.00 0.00 H -ATOM 1446 HA LEU A 86 -18.836 22.060 -19.187 1.00 0.00 H -ATOM 1447 HB3 LEU A 86 -20.016 23.045 -21.195 1.00 0.00 H -ATOM 1448 HB2 LEU A 86 -21.029 21.631 -21.279 1.00 0.00 H -ATOM 1449 HG LEU A 86 -19.017 20.209 -21.670 1.00 0.00 H -ATOM 1450 HD11 LEU A 86 -19.403 20.441 -23.861 1.00 0.00 H -ATOM 1451 HD12 LEU A 86 -20.327 21.892 -23.519 1.00 0.00 H -ATOM 1452 HD13 LEU A 86 -18.634 22.018 -23.938 1.00 0.00 H -ATOM 1453 HD21 LEU A 86 -16.949 21.875 -22.502 1.00 0.00 H -ATOM 1454 HD22 LEU A 86 -17.539 22.714 -21.079 1.00 0.00 H -ATOM 1455 HD23 LEU A 86 -17.025 21.037 -20.966 1.00 0.00 H -ATOM 1456 N SER A 87 -20.364 23.118 -17.527 1.00 58.97 N -ATOM 1457 CA SER A 87 -21.149 23.973 -16.640 1.00 59.88 C -ATOM 1458 C SER A 87 -21.216 25.387 -17.240 1.00 60.74 C -ATOM 1459 O SER A 87 -20.215 26.099 -17.221 1.00 59.19 O -ATOM 1460 CB SER A 87 -20.529 23.935 -15.229 1.00 60.17 C -ATOM 1461 OG SER A 87 -21.323 24.648 -14.305 1.00 60.24 O -ATOM 1462 H SER A 87 -19.382 23.028 -17.297 1.00 0.00 H -ATOM 1463 HA SER A 87 -22.160 23.568 -16.562 1.00 0.00 H -ATOM 1464 HB3 SER A 87 -19.527 24.364 -15.228 1.00 0.00 H -ATOM 1465 HB2 SER A 87 -20.424 22.910 -14.876 1.00 0.00 H -ATOM 1466 HG SER A 87 -20.844 25.457 -14.079 1.00 0.00 H -ATOM 1467 N HIS A 88 -22.378 25.733 -17.815 1.00 62.75 N -ATOM 1468 CA HIS A 88 -22.601 26.964 -18.580 1.00 64.90 C -ATOM 1469 C HIS A 88 -22.605 28.254 -17.737 1.00 66.86 C -ATOM 1470 O HIS A 88 -22.213 29.296 -18.261 1.00 67.75 O -ATOM 1471 CB HIS A 88 -23.914 26.841 -19.386 1.00 65.18 C -ATOM 1472 CG HIS A 88 -23.848 25.976 -20.625 1.00 67.11 C -ATOM 1473 ND1 HIS A 88 -23.265 24.720 -20.659 1.00 66.40 N -ATOM 1474 CD2 HIS A 88 -24.290 26.204 -21.910 1.00 66.66 C -ATOM 1475 CE1 HIS A 88 -23.375 24.261 -21.907 1.00 67.15 C -ATOM 1476 NE2 HIS A 88 -23.993 25.106 -22.722 1.00 66.41 N -ATOM 1477 H HIS A 88 -23.158 25.092 -17.775 1.00 0.00 H -ATOM 1478 HA HIS A 88 -21.780 27.071 -19.292 1.00 0.00 H -ATOM 1479 HB3 HIS A 88 -24.242 27.828 -19.714 1.00 0.00 H -ATOM 1480 HB2 HIS A 88 -24.712 26.461 -18.746 1.00 0.00 H -ATOM 1481 HD1 HIS A 88 -22.825 24.230 -19.889 1.00 0.00 H -ATOM 1482 HD2 HIS A 88 -24.796 27.069 -22.313 1.00 0.00 H -ATOM 1483 HE1 HIS A 88 -23.002 23.297 -22.221 1.00 0.00 H -ATOM 1484 N ALA A 89 -23.053 28.169 -16.470 1.00 68.30 N -ATOM 1485 CA ALA A 89 -23.227 29.313 -15.569 1.00 70.12 C -ATOM 1486 C ALA A 89 -21.917 30.000 -15.141 1.00 70.01 C -ATOM 1487 O ALA A 89 -21.905 31.223 -15.004 1.00 70.49 O -ATOM 1488 CB ALA A 89 -24.022 28.859 -14.336 1.00 69.50 C -ATOM 1489 H ALA A 89 -23.353 27.273 -16.109 1.00 0.00 H -ATOM 1490 HA ALA A 89 -23.828 30.057 -16.097 1.00 0.00 H -ATOM 1491 HB1 ALA A 89 -24.200 29.689 -13.651 1.00 0.00 H -ATOM 1492 HB2 ALA A 89 -24.995 28.459 -14.622 1.00 0.00 H -ATOM 1493 HB3 ALA A 89 -23.492 28.081 -13.784 1.00 0.00 H -ATOM 1494 N ASP A 90 -20.855 29.204 -14.946 1.00 69.77 N -ATOM 1495 CA ASP A 90 -19.527 29.638 -14.489 1.00 69.09 C -ATOM 1496 C ASP A 90 -18.442 29.432 -15.569 1.00 68.82 C -ATOM 1497 O ASP A 90 -17.333 29.941 -15.402 1.00 70.98 O -ATOM 1498 CB ASP A 90 -19.106 28.953 -13.157 1.00 69.43 C -ATOM 1499 CG ASP A 90 -19.315 27.432 -13.066 1.00 69.09 C -ATOM 1500 OD1 ASP A 90 -19.544 26.795 -14.117 1.00 64.68 O -ATOM 1501 OD2 ASP A 90 -19.175 26.915 -11.937 1.00 70.90 O1- -ATOM 1502 H ASP A 90 -20.959 28.204 -15.062 1.00 0.00 H -ATOM 1503 HA ASP A 90 -19.547 30.712 -14.298 1.00 0.00 H -ATOM 1504 HB3 ASP A 90 -19.696 29.406 -12.360 1.00 0.00 H -ATOM 1505 HB2 ASP A 90 -18.059 29.167 -12.939 1.00 0.00 H -ATOM 1506 N ARG A 91 -18.774 28.688 -16.641 1.00 68.01 N -ATOM 1507 CA ARG A 91 -17.895 28.271 -17.739 1.00 66.61 C -ATOM 1508 C ARG A 91 -16.766 27.321 -17.287 1.00 63.84 C -ATOM 1509 O ARG A 91 -15.663 27.392 -17.827 1.00 62.48 O -ATOM 1510 CB ARG A 91 -17.391 29.476 -18.572 1.00 67.29 C -ATOM 1511 CG ARG A 91 -18.523 30.362 -19.126 1.00 70.07 C -ATOM 1512 CD ARG A 91 -18.029 31.542 -19.981 1.00 75.80 C -ATOM 1513 NE ARG A 91 -17.141 31.133 -21.085 1.00 77.23 N -ATOM 1514 CZ ARG A 91 -17.444 30.327 -22.119 1.00 80.86 C -ATOM 1515 NH1 ARG A 91 -18.669 29.807 -22.279 1.00 80.80 N -ATOM 1516 NH2 ARG A 91 -16.494 30.041 -23.019 1.00 82.08 N1+ -ATOM 1517 H ARG A 91 -19.707 28.301 -16.677 1.00 0.00 H -ATOM 1518 HA ARG A 91 -18.518 27.675 -18.406 1.00 0.00 H -ATOM 1519 HB3 ARG A 91 -16.819 29.088 -19.415 1.00 0.00 H -ATOM 1520 HB2 ARG A 91 -16.696 30.085 -17.992 1.00 0.00 H -ATOM 1521 HG3 ARG A 91 -19.037 30.793 -18.267 1.00 0.00 H -ATOM 1522 HG2 ARG A 91 -19.282 29.782 -19.651 1.00 0.00 H -ATOM 1523 HD3 ARG A 91 -17.582 32.320 -19.361 1.00 0.00 H -ATOM 1524 HD2 ARG A 91 -18.891 31.999 -20.467 1.00 0.00 H -ATOM 1525 HE ARG A 91 -16.202 31.501 -21.032 1.00 0.00 H -ATOM 1526 HH12 ARG A 91 -18.879 29.204 -23.061 1.00 0.00 H -ATOM 1527 HH11 ARG A 91 -19.395 30.019 -21.610 1.00 0.00 H -ATOM 1528 HH22 ARG A 91 -16.700 29.444 -23.807 1.00 0.00 H -ATOM 1529 HH21 ARG A 91 -15.571 30.442 -22.934 1.00 0.00 H -ATOM 1530 N LYS A 92 -17.060 26.440 -16.317 1.00 61.84 N -ATOM 1531 CA LYS A 92 -16.121 25.440 -15.807 1.00 60.31 C -ATOM 1532 C LYS A 92 -16.342 24.089 -16.505 1.00 57.74 C -ATOM 1533 O LYS A 92 -17.484 23.661 -16.676 1.00 57.63 O -ATOM 1534 CB LYS A 92 -16.282 25.315 -14.278 1.00 61.04 C -ATOM 1535 CG LYS A 92 -15.912 26.596 -13.497 1.00 64.60 C -ATOM 1536 CD LYS A 92 -14.431 27.017 -13.545 1.00 66.68 C -ATOM 1537 CE LYS A 92 -13.494 26.015 -12.857 0.00 66.00 C -ATOM 1538 NZ LYS A 92 -12.105 26.494 -12.814 0.00 66.02 N1+ -ATOM 1539 H LYS A 92 -17.987 26.433 -15.909 1.00 0.00 H -ATOM 1540 HA LYS A 92 -15.099 25.757 -16.015 1.00 0.00 H -ATOM 1541 HB3 LYS A 92 -15.681 24.484 -13.908 1.00 0.00 H -ATOM 1542 HB2 LYS A 92 -17.315 25.050 -14.046 1.00 0.00 H -ATOM 1543 HG3 LYS A 92 -16.211 26.468 -12.456 1.00 0.00 H -ATOM 1544 HG2 LYS A 92 -16.512 27.426 -13.867 1.00 0.00 H -ATOM 1545 HD3 LYS A 92 -14.335 27.987 -13.056 1.00 0.00 H -ATOM 1546 HD2 LYS A 92 -14.116 27.175 -14.576 1.00 0.00 H -ATOM 1547 HE3 LYS A 92 -13.512 25.053 -13.370 1.00 0.00 H -ATOM 1548 HE2 LYS A 92 -13.823 25.857 -11.832 1.00 0.00 H -ATOM 1549 HZ1 LYS A 92 -11.781 26.656 -13.761 1.00 0.00 H -ATOM 1550 HZ2 LYS A 92 -12.057 27.356 -12.291 1.00 0.00 H -ATOM 1551 HZ3 LYS A 92 -11.520 25.796 -12.378 1.00 0.00 H -ATOM 1552 N VAL A 93 -15.228 23.441 -16.873 1.00 56.27 N -ATOM 1553 CA VAL A 93 -15.197 22.124 -17.501 1.00 54.34 C -ATOM 1554 C VAL A 93 -14.803 21.085 -16.438 1.00 53.11 C -ATOM 1555 O VAL A 93 -13.823 21.292 -15.719 1.00 51.93 O -ATOM 1556 CB VAL A 93 -14.141 22.061 -18.642 1.00 54.22 C -ATOM 1557 CG1 VAL A 93 -14.047 20.674 -19.313 1.00 50.82 C -ATOM 1558 CG2 VAL A 93 -14.392 23.136 -19.715 1.00 53.39 C -ATOM 1559 H VAL A 93 -14.323 23.862 -16.694 1.00 0.00 H -ATOM 1560 HA VAL A 93 -16.176 21.873 -17.915 1.00 0.00 H -ATOM 1561 HB VAL A 93 -13.160 22.278 -18.215 1.00 0.00 H -ATOM 1562 HG11 VAL A 93 -13.347 20.695 -20.146 1.00 0.00 H -ATOM 1563 HG12 VAL A 93 -13.693 19.904 -18.628 1.00 0.00 H -ATOM 1564 HG13 VAL A 93 -15.014 20.355 -19.701 1.00 0.00 H -ATOM 1565 HG21 VAL A 93 -13.650 23.078 -20.512 1.00 0.00 H -ATOM 1566 HG22 VAL A 93 -15.376 23.022 -20.167 1.00 0.00 H -ATOM 1567 HG23 VAL A 93 -14.333 24.141 -19.298 1.00 0.00 H -ATOM 1568 N TRP A 94 -15.563 19.982 -16.390 1.00 51.85 N -ATOM 1569 CA TRP A 94 -15.310 18.836 -15.520 1.00 51.87 C -ATOM 1570 C TRP A 94 -15.128 17.579 -16.379 1.00 51.82 C -ATOM 1571 O TRP A 94 -15.842 17.410 -17.367 1.00 53.38 O -ATOM 1572 CB TRP A 94 -16.476 18.639 -14.535 1.00 51.58 C -ATOM 1573 CG TRP A 94 -16.754 19.747 -13.563 1.00 51.06 C -ATOM 1574 CD1 TRP A 94 -17.288 20.956 -13.856 1.00 50.00 C -ATOM 1575 CD2 TRP A 94 -16.514 19.755 -12.125 1.00 49.72 C -ATOM 1576 NE1 TRP A 94 -17.395 21.706 -12.703 1.00 49.59 N -ATOM 1577 CE2 TRP A 94 -16.945 21.010 -11.600 1.00 51.61 C -ATOM 1578 CE3 TRP A 94 -15.985 18.819 -11.204 1.00 51.03 C -ATOM 1579 CZ2 TRP A 94 -16.863 21.316 -10.230 1.00 51.66 C -ATOM 1580 CZ3 TRP A 94 -15.890 19.118 -9.831 1.00 53.63 C -ATOM 1581 CH2 TRP A 94 -16.318 20.369 -9.345 1.00 52.18 C -ATOM 1582 H TRP A 94 -16.340 19.884 -17.031 1.00 0.00 H -ATOM 1583 HA TRP A 94 -14.403 18.996 -14.940 1.00 0.00 H -ATOM 1584 HB3 TRP A 94 -16.293 17.738 -13.948 1.00 0.00 H -ATOM 1585 HB2 TRP A 94 -17.391 18.441 -15.081 1.00 0.00 H -ATOM 1586 HD1 TRP A 94 -17.581 21.273 -14.846 1.00 0.00 H -ATOM 1587 HE1 TRP A 94 -17.769 22.645 -12.691 1.00 0.00 H -ATOM 1588 HE3 TRP A 94 -15.647 17.860 -11.564 1.00 0.00 H -ATOM 1589 HZ2 TRP A 94 -17.201 22.274 -9.862 1.00 0.00 H -ATOM 1590 HZ3 TRP A 94 -15.485 18.385 -9.149 1.00 0.00 H -ATOM 1591 HH2 TRP A 94 -16.232 20.598 -8.294 1.00 0.00 H -ATOM 1592 N LEU A 95 -14.190 16.719 -15.959 1.00 51.47 N -ATOM 1593 CA LEU A 95 -13.844 15.462 -16.616 1.00 51.39 C -ATOM 1594 C LEU A 95 -14.015 14.320 -15.606 1.00 51.96 C -ATOM 1595 O LEU A 95 -13.383 14.345 -14.549 1.00 51.96 O -ATOM 1596 CB LEU A 95 -12.379 15.518 -17.112 1.00 51.01 C -ATOM 1597 CG LEU A 95 -11.988 16.681 -18.054 1.00 50.86 C -ATOM 1598 CD1 LEU A 95 -10.476 16.654 -18.357 1.00 44.82 C -ATOM 1599 CD2 LEU A 95 -12.824 16.738 -19.347 1.00 48.92 C -ATOM 1600 H LEU A 95 -13.637 16.950 -15.143 1.00 0.00 H -ATOM 1601 HA LEU A 95 -14.510 15.266 -17.456 1.00 0.00 H -ATOM 1602 HB3 LEU A 95 -12.134 14.573 -17.597 1.00 0.00 H -ATOM 1603 HB2 LEU A 95 -11.723 15.580 -16.245 1.00 0.00 H -ATOM 1604 HG LEU A 95 -12.184 17.608 -17.514 1.00 0.00 H -ATOM 1605 HD11 LEU A 95 -10.264 16.755 -19.422 1.00 0.00 H -ATOM 1606 HD12 LEU A 95 -9.964 17.472 -17.851 1.00 0.00 H -ATOM 1607 HD13 LEU A 95 -10.004 15.730 -18.022 1.00 0.00 H -ATOM 1608 HD21 LEU A 95 -12.971 17.770 -19.667 1.00 0.00 H -ATOM 1609 HD22 LEU A 95 -12.345 16.204 -20.168 1.00 0.00 H -ATOM 1610 HD23 LEU A 95 -13.814 16.309 -19.221 1.00 0.00 H -ATOM 1611 N LEU A 96 -14.850 13.333 -15.963 1.00 51.79 N -ATOM 1612 CA LEU A 96 -15.084 12.119 -15.187 1.00 52.69 C -ATOM 1613 C LEU A 96 -14.085 11.032 -15.611 1.00 53.42 C -ATOM 1614 O LEU A 96 -13.905 10.800 -16.806 1.00 53.73 O -ATOM 1615 CB LEU A 96 -16.542 11.654 -15.412 1.00 53.36 C -ATOM 1616 CG LEU A 96 -17.014 10.518 -14.472 1.00 54.54 C -ATOM 1617 CD1 LEU A 96 -17.150 10.993 -13.016 1.00 55.76 C -ATOM 1618 CD2 LEU A 96 -18.326 9.882 -14.963 1.00 54.29 C -ATOM 1619 H LEU A 96 -15.324 13.381 -16.857 1.00 0.00 H -ATOM 1620 HA LEU A 96 -14.948 12.345 -14.128 1.00 0.00 H -ATOM 1621 HB3 LEU A 96 -16.639 11.331 -16.448 1.00 0.00 H -ATOM 1622 HB2 LEU A 96 -17.220 12.501 -15.306 1.00 0.00 H -ATOM 1623 HG LEU A 96 -16.271 9.721 -14.490 1.00 0.00 H -ATOM 1624 HD11 LEU A 96 -17.783 10.321 -12.438 1.00 0.00 H -ATOM 1625 HD12 LEU A 96 -16.178 11.033 -12.523 1.00 0.00 H -ATOM 1626 HD13 LEU A 96 -17.599 11.984 -12.960 1.00 0.00 H -ATOM 1627 HD21 LEU A 96 -18.336 8.811 -14.756 1.00 0.00 H -ATOM 1628 HD22 LEU A 96 -19.194 10.322 -14.474 1.00 0.00 H -ATOM 1629 HD23 LEU A 96 -18.466 10.000 -16.037 1.00 0.00 H -ATOM 1630 N PHE A 97 -13.493 10.367 -14.614 1.00 53.90 N -ATOM 1631 CA PHE A 97 -12.620 9.204 -14.752 1.00 53.21 C -ATOM 1632 C PHE A 97 -13.046 8.159 -13.708 1.00 55.01 C -ATOM 1633 O PHE A 97 -13.694 8.512 -12.719 1.00 57.54 O -ATOM 1634 CB PHE A 97 -11.153 9.618 -14.485 1.00 52.68 C -ATOM 1635 CG PHE A 97 -10.568 10.691 -15.386 1.00 47.78 C -ATOM 1636 CD1 PHE A 97 -10.069 10.358 -16.662 1.00 43.93 C -ATOM 1637 CD2 PHE A 97 -10.619 12.049 -15.005 1.00 46.72 C -ATOM 1638 CE1 PHE A 97 -9.574 11.347 -17.498 1.00 45.72 C -ATOM 1639 CE2 PHE A 97 -10.110 13.023 -15.852 1.00 45.47 C -ATOM 1640 CZ PHE A 97 -9.587 12.675 -17.090 1.00 46.69 C -ATOM 1641 H PHE A 97 -13.679 10.646 -13.659 1.00 0.00 H -ATOM 1642 HA PHE A 97 -12.708 8.767 -15.748 1.00 0.00 H -ATOM 1643 HB3 PHE A 97 -10.511 8.740 -14.574 1.00 0.00 H -ATOM 1644 HB2 PHE A 97 -11.044 9.957 -13.456 1.00 0.00 H -ATOM 1645 HD1 PHE A 97 -10.051 9.330 -16.985 1.00 0.00 H -ATOM 1646 HD2 PHE A 97 -11.036 12.332 -14.049 1.00 0.00 H -ATOM 1647 HE1 PHE A 97 -9.177 11.079 -18.466 1.00 0.00 H -ATOM 1648 HE2 PHE A 97 -10.119 14.057 -15.550 1.00 0.00 H -ATOM 1649 HZ PHE A 97 -9.193 13.443 -17.739 1.00 0.00 H -ATOM 1650 N ASP A 98 -12.604 6.904 -13.895 1.00 54.45 N -ATOM 1651 CA ASP A 98 -12.591 5.897 -12.824 1.00 54.41 C -ATOM 1652 C ASP A 98 -11.494 6.230 -11.799 1.00 53.15 C -ATOM 1653 O ASP A 98 -10.398 6.646 -12.181 1.00 53.04 O -ATOM 1654 CB ASP A 98 -12.434 4.441 -13.325 1.00 55.47 C -ATOM 1655 CG ASP A 98 -13.505 3.968 -14.316 1.00 60.32 C -ATOM 1656 OD1 ASP A 98 -14.562 4.629 -14.418 1.00 66.03 O -ATOM 1657 OD2 ASP A 98 -13.271 2.891 -14.905 1.00 62.12 O1- -ATOM 1658 H ASP A 98 -12.100 6.666 -14.736 1.00 0.00 H -ATOM 1659 HA ASP A 98 -13.553 5.953 -12.308 1.00 0.00 H -ATOM 1660 HB3 ASP A 98 -12.446 3.761 -12.471 1.00 0.00 H -ATOM 1661 HB2 ASP A 98 -11.464 4.346 -13.815 1.00 0.00 H -ATOM 1662 N TYR A 99 -11.829 6.056 -10.513 1.00 51.82 N -ATOM 1663 CA TYR A 99 -10.963 6.384 -9.385 1.00 51.53 C -ATOM 1664 C TYR A 99 -9.850 5.341 -9.189 1.00 49.66 C -ATOM 1665 O TYR A 99 -10.144 4.146 -9.168 1.00 49.47 O -ATOM 1666 CB TYR A 99 -11.847 6.513 -8.137 1.00 51.24 C -ATOM 1667 CG TYR A 99 -11.148 6.926 -6.862 1.00 51.57 C -ATOM 1668 CD1 TYR A 99 -10.847 8.283 -6.620 1.00 53.85 C -ATOM 1669 CD2 TYR A 99 -10.823 5.949 -5.902 1.00 54.64 C -ATOM 1670 CE1 TYR A 99 -10.224 8.661 -5.416 1.00 51.68 C -ATOM 1671 CE2 TYR A 99 -10.206 6.328 -4.701 1.00 56.06 C -ATOM 1672 CZ TYR A 99 -9.909 7.681 -4.454 1.00 56.35 C -ATOM 1673 OH TYR A 99 -9.333 8.035 -3.273 1.00 60.78 O -ATOM 1674 H TYR A 99 -12.747 5.704 -10.282 1.00 0.00 H -ATOM 1675 HA TYR A 99 -10.517 7.359 -9.575 1.00 0.00 H -ATOM 1676 HB3 TYR A 99 -12.361 5.569 -7.959 1.00 0.00 H -ATOM 1677 HB2 TYR A 99 -12.625 7.246 -8.323 1.00 0.00 H -ATOM 1678 HD1 TYR A 99 -11.106 9.037 -7.349 1.00 0.00 H -ATOM 1679 HD2 TYR A 99 -11.055 4.908 -6.076 1.00 0.00 H -ATOM 1680 HE1 TYR A 99 -10.000 9.700 -5.226 1.00 0.00 H -ATOM 1681 HE2 TYR A 99 -9.984 5.573 -3.967 1.00 0.00 H -ATOM 1682 HH TYR A 99 -9.015 7.279 -2.764 1.00 0.00 H -ATOM 1683 N ALA A 100 -8.614 5.831 -9.004 1.00 50.38 N -ATOM 1684 CA ALA A 100 -7.420 5.052 -8.692 1.00 50.49 C -ATOM 1685 C ALA A 100 -6.957 5.428 -7.279 1.00 51.17 C -ATOM 1686 O ALA A 100 -6.494 6.550 -7.063 1.00 50.13 O -ATOM 1687 CB ALA A 100 -6.336 5.355 -9.738 1.00 48.46 C -ATOM 1688 H ALA A 100 -8.477 6.832 -9.031 1.00 0.00 H -ATOM 1689 HA ALA A 100 -7.633 3.983 -8.730 1.00 0.00 H -ATOM 1690 HB1 ALA A 100 -5.430 4.782 -9.538 1.00 0.00 H -ATOM 1691 HB2 ALA A 100 -6.672 5.091 -10.741 1.00 0.00 H -ATOM 1692 HB3 ALA A 100 -6.070 6.413 -9.749 1.00 0.00 H -ATOM 1693 N GLU A 101 -7.116 4.483 -6.338 1.00 53.48 N -ATOM 1694 CA GLU A 101 -6.843 4.662 -4.908 1.00 53.48 C -ATOM 1695 C GLU A 101 -5.358 4.915 -4.571 1.00 54.29 C -ATOM 1696 O GLU A 101 -5.082 5.591 -3.579 1.00 54.41 O -ATOM 1697 CB GLU A 101 -7.394 3.425 -4.156 1.00 54.73 C -ATOM 1698 CG GLU A 101 -7.385 3.500 -2.614 1.00 56.18 C -ATOM 1699 CD GLU A 101 -8.389 4.518 -2.068 1.00 55.60 C -ATOM 1700 OE1 GLU A 101 -9.530 4.091 -1.784 1.00 58.73 O -ATOM 1701 OE2 GLU A 101 -8.013 5.705 -1.954 1.00 55.67 O1- -ATOM 1702 H GLU A 101 -7.526 3.596 -6.598 1.00 0.00 H -ATOM 1703 HA GLU A 101 -7.400 5.544 -4.591 1.00 0.00 H -ATOM 1704 HB3 GLU A 101 -6.824 2.546 -4.460 1.00 0.00 H -ATOM 1705 HB2 GLU A 101 -8.415 3.230 -4.487 1.00 0.00 H -ATOM 1706 HG3 GLU A 101 -6.392 3.732 -2.231 1.00 0.00 H -ATOM 1707 HG2 GLU A 101 -7.629 2.520 -2.207 1.00 0.00 H -ATOM 1708 N HIS A 102 -4.444 4.377 -5.396 1.00 54.22 N -ATOM 1709 CA HIS A 102 -2.995 4.374 -5.169 1.00 53.29 C -ATOM 1710 C HIS A 102 -2.250 5.008 -6.353 1.00 52.79 C -ATOM 1711 O HIS A 102 -2.852 5.321 -7.382 1.00 49.37 O -ATOM 1712 CB HIS A 102 -2.525 2.918 -4.938 1.00 54.11 C -ATOM 1713 CG HIS A 102 -3.370 2.137 -3.965 1.00 55.21 C -ATOM 1714 ND1 HIS A 102 -3.440 2.435 -2.616 1.00 55.20 N -ATOM 1715 CD2 HIS A 102 -4.245 1.094 -4.165 1.00 51.98 C -ATOM 1716 CE1 HIS A 102 -4.344 1.612 -2.081 1.00 57.79 C -ATOM 1717 NE2 HIS A 102 -4.884 0.780 -2.965 1.00 59.58 N -ATOM 1718 H HIS A 102 -4.753 3.866 -6.212 1.00 0.00 H -ATOM 1719 HA HIS A 102 -2.756 4.962 -4.282 1.00 0.00 H -ATOM 1720 HB3 HIS A 102 -1.496 2.906 -4.578 1.00 0.00 H -ATOM 1721 HB2 HIS A 102 -2.524 2.364 -5.875 1.00 0.00 H -ATOM 1722 HD1 HIS A 102 -2.917 3.154 -2.133 1.00 0.00 H -ATOM 1723 HD2 HIS A 102 -4.488 0.580 -5.083 1.00 0.00 H -ATOM 1724 HE1 HIS A 102 -4.623 1.631 -1.038 1.00 0.00 H -ATOM 1725 N ASP A 103 -0.936 5.189 -6.168 1.00 53.66 N -ATOM 1726 CA ASP A 103 -0.003 5.700 -7.173 1.00 53.55 C -ATOM 1727 C ASP A 103 1.423 5.341 -6.735 1.00 53.17 C -ATOM 1728 O ASP A 103 1.640 5.038 -5.560 1.00 54.49 O -ATOM 1729 CB ASP A 103 -0.156 7.220 -7.451 1.00 54.64 C -ATOM 1730 CG ASP A 103 -0.144 8.118 -6.212 1.00 54.94 C -ATOM 1731 OD1 ASP A 103 -1.145 8.837 -6.002 1.00 61.11 O -ATOM 1732 OD2 ASP A 103 0.901 8.143 -5.531 1.00 54.55 O1- -ATOM 1733 H ASP A 103 -0.511 4.922 -5.290 1.00 0.00 H -ATOM 1734 HA ASP A 103 -0.187 5.149 -8.095 1.00 0.00 H -ATOM 1735 HB3 ASP A 103 -1.108 7.381 -7.953 1.00 0.00 H -ATOM 1736 HB2 ASP A 103 0.593 7.584 -8.157 1.00 0.00 H -ATOM 1737 N LEU A 104 2.380 5.407 -7.677 1.00 52.35 N -ATOM 1738 CA LEU A 104 3.788 5.110 -7.406 1.00 52.18 C -ATOM 1739 C LEU A 104 4.474 6.077 -6.428 1.00 52.65 C -ATOM 1740 O LEU A 104 5.426 5.645 -5.783 1.00 53.08 O -ATOM 1741 CB LEU A 104 4.599 4.979 -8.715 1.00 50.66 C -ATOM 1742 CG LEU A 104 4.400 3.656 -9.479 1.00 53.51 C -ATOM 1743 CD1 LEU A 104 5.345 3.599 -10.690 1.00 46.19 C -ATOM 1744 CD2 LEU A 104 4.607 2.410 -8.601 1.00 57.11 C -ATOM 1745 H LEU A 104 2.143 5.678 -8.623 1.00 0.00 H -ATOM 1746 HA LEU A 104 3.800 4.149 -6.899 1.00 0.00 H -ATOM 1747 HB3 LEU A 104 5.662 5.059 -8.491 1.00 0.00 H -ATOM 1748 HB2 LEU A 104 4.379 5.817 -9.373 1.00 0.00 H -ATOM 1749 HG LEU A 104 3.376 3.638 -9.855 1.00 0.00 H -ATOM 1750 HD11 LEU A 104 4.981 2.879 -11.421 1.00 0.00 H -ATOM 1751 HD12 LEU A 104 5.440 4.567 -11.182 1.00 0.00 H -ATOM 1752 HD13 LEU A 104 6.347 3.283 -10.398 1.00 0.00 H -ATOM 1753 HD21 LEU A 104 5.059 1.601 -9.172 1.00 0.00 H -ATOM 1754 HD22 LEU A 104 5.260 2.608 -7.751 1.00 0.00 H -ATOM 1755 HD23 LEU A 104 3.656 2.044 -8.214 1.00 0.00 H -ATOM 1756 N TRP A 105 3.991 7.326 -6.293 1.00 53.42 N -ATOM 1757 CA TRP A 105 4.533 8.287 -5.328 1.00 55.35 C -ATOM 1758 C TRP A 105 4.275 7.844 -3.878 1.00 54.65 C -ATOM 1759 O TRP A 105 5.229 7.764 -3.110 1.00 55.02 O -ATOM 1760 CB TRP A 105 4.008 9.707 -5.612 1.00 56.39 C -ATOM 1761 CG TRP A 105 4.659 10.818 -4.839 1.00 61.99 C -ATOM 1762 CD1 TRP A 105 5.744 11.508 -5.256 1.00 64.35 C -ATOM 1763 CD2 TRP A 105 4.355 11.327 -3.503 1.00 65.21 C -ATOM 1764 NE1 TRP A 105 6.115 12.423 -4.293 1.00 65.75 N -ATOM 1765 CE2 TRP A 105 5.297 12.354 -3.185 1.00 67.33 C -ATOM 1766 CE3 TRP A 105 3.384 11.027 -2.520 1.00 67.32 C -ATOM 1767 CZ2 TRP A 105 5.270 13.048 -1.962 1.00 70.14 C -ATOM 1768 CZ3 TRP A 105 3.347 11.712 -1.289 1.00 69.35 C -ATOM 1769 CH2 TRP A 105 4.287 12.723 -1.009 1.00 69.78 C -ATOM 1770 H TRP A 105 3.188 7.622 -6.831 1.00 0.00 H -ATOM 1771 HA TRP A 105 5.615 8.310 -5.480 1.00 0.00 H -ATOM 1772 HB3 TRP A 105 2.931 9.761 -5.452 1.00 0.00 H -ATOM 1773 HB2 TRP A 105 4.165 9.930 -6.665 1.00 0.00 H -ATOM 1774 HD1 TRP A 105 6.230 11.349 -6.206 1.00 0.00 H -ATOM 1775 HE1 TRP A 105 6.902 13.045 -4.409 1.00 0.00 H -ATOM 1776 HE3 TRP A 105 2.658 10.254 -2.718 1.00 0.00 H -ATOM 1777 HZ2 TRP A 105 5.996 13.820 -1.755 1.00 0.00 H -ATOM 1778 HZ3 TRP A 105 2.591 11.460 -0.559 1.00 0.00 H -ATOM 1779 HH2 TRP A 105 4.253 13.246 -0.065 1.00 0.00 H -ATOM 1780 N HIS A 106 3.011 7.516 -3.554 1.00 54.77 N -ATOM 1781 CA HIS A 106 2.597 7.017 -2.239 1.00 55.69 C -ATOM 1782 C HIS A 106 3.111 5.598 -1.927 1.00 55.10 C -ATOM 1783 O HIS A 106 3.430 5.334 -0.768 1.00 56.41 O -ATOM 1784 CB HIS A 106 1.063 7.089 -2.093 1.00 54.40 C -ATOM 1785 CG HIS A 106 0.498 8.483 -1.960 1.00 58.57 C -ATOM 1786 ND1 HIS A 106 0.161 9.264 -3.049 1.00 60.54 N -ATOM 1787 CD2 HIS A 106 0.179 9.240 -0.854 1.00 58.96 C -ATOM 1788 CE1 HIS A 106 -0.314 10.420 -2.582 1.00 59.62 C -ATOM 1789 NE2 HIS A 106 -0.331 10.478 -1.256 1.00 61.10 N -ATOM 1790 H HIS A 106 2.281 7.605 -4.252 1.00 0.00 H -ATOM 1791 HA HIS A 106 3.030 7.676 -1.483 1.00 0.00 H -ATOM 1792 HB3 HIS A 106 0.745 6.532 -1.210 1.00 0.00 H -ATOM 1793 HB2 HIS A 106 0.587 6.605 -2.947 1.00 0.00 H -ATOM 1794 HD1 HIS A 106 0.272 9.001 -4.026 1.00 0.00 H -ATOM 1795 HD2 HIS A 106 0.280 8.994 0.192 1.00 0.00 H -ATOM 1796 HE1 HIS A 106 -0.649 11.226 -3.219 1.00 0.00 H -ATOM 1797 N ILE A 107 3.201 4.724 -2.947 1.00 55.39 N -ATOM 1798 CA ILE A 107 3.730 3.358 -2.835 1.00 53.97 C -ATOM 1799 C ILE A 107 5.237 3.329 -2.506 1.00 55.14 C -ATOM 1800 O ILE A 107 5.630 2.596 -1.599 1.00 55.18 O -ATOM 1801 CB ILE A 107 3.428 2.514 -4.115 1.00 52.78 C -ATOM 1802 CG1 ILE A 107 1.930 2.126 -4.168 1.00 52.36 C -ATOM 1803 CG2 ILE A 107 4.304 1.257 -4.334 1.00 48.93 C -ATOM 1804 CD1 ILE A 107 1.445 1.658 -5.550 1.00 49.09 C -ATOM 1805 H ILE A 107 2.899 5.009 -3.870 1.00 0.00 H -ATOM 1806 HA ILE A 107 3.215 2.885 -1.997 1.00 0.00 H -ATOM 1807 HB ILE A 107 3.620 3.167 -4.963 1.00 0.00 H -ATOM 1808 HG13 ILE A 107 1.311 2.968 -3.858 1.00 0.00 H -ATOM 1809 HG12 ILE A 107 1.736 1.340 -3.438 1.00 0.00 H -ATOM 1810 HG21 ILE A 107 4.002 0.719 -5.231 1.00 0.00 H -ATOM 1811 HG22 ILE A 107 5.357 1.502 -4.475 1.00 0.00 H -ATOM 1812 HG23 ILE A 107 4.230 0.568 -3.493 1.00 0.00 H -ATOM 1813 HD11 ILE A 107 0.386 1.873 -5.686 1.00 0.00 H -ATOM 1814 HD12 ILE A 107 1.983 2.154 -6.358 1.00 0.00 H -ATOM 1815 HD13 ILE A 107 1.577 0.582 -5.671 1.00 0.00 H -ATOM 1816 N ILE A 108 6.042 4.141 -3.215 1.00 56.25 N -ATOM 1817 CA ILE A 108 7.481 4.290 -2.968 1.00 57.08 C -ATOM 1818 C ILE A 108 7.776 4.991 -1.627 1.00 59.72 C -ATOM 1819 O ILE A 108 8.708 4.579 -0.940 1.00 60.07 O -ATOM 1820 CB ILE A 108 8.205 5.039 -4.131 1.00 56.08 C -ATOM 1821 CG1 ILE A 108 8.246 4.149 -5.398 1.00 54.61 C -ATOM 1822 CG2 ILE A 108 9.629 5.550 -3.802 1.00 50.39 C -ATOM 1823 CD1 ILE A 108 8.476 4.914 -6.713 1.00 43.55 C -ATOM 1824 H ILE A 108 5.656 4.715 -3.954 1.00 0.00 H -ATOM 1825 HA ILE A 108 7.907 3.286 -2.904 1.00 0.00 H -ATOM 1826 HB ILE A 108 7.607 5.921 -4.366 1.00 0.00 H -ATOM 1827 HG13 ILE A 108 7.307 3.603 -5.497 1.00 0.00 H -ATOM 1828 HG12 ILE A 108 9.014 3.383 -5.283 1.00 0.00 H -ATOM 1829 HG21 ILE A 108 10.094 6.012 -4.667 1.00 0.00 H -ATOM 1830 HG22 ILE A 108 9.633 6.314 -3.025 1.00 0.00 H -ATOM 1831 HG23 ILE A 108 10.276 4.736 -3.477 1.00 0.00 H -ATOM 1832 HD11 ILE A 108 9.318 4.495 -7.265 1.00 0.00 H -ATOM 1833 HD12 ILE A 108 7.606 4.839 -7.362 1.00 0.00 H -ATOM 1834 HD13 ILE A 108 8.669 5.975 -6.554 1.00 0.00 H -ATOM 1835 N LYS A 109 6.961 6.000 -1.268 1.00 62.16 N -ATOM 1836 CA LYS A 109 7.061 6.743 -0.010 1.00 65.22 C -ATOM 1837 C LYS A 109 6.779 5.868 1.229 1.00 66.00 C -ATOM 1838 O LYS A 109 7.383 6.110 2.272 1.00 65.57 O -ATOM 1839 CB LYS A 109 6.130 7.975 -0.077 1.00 65.72 C -ATOM 1840 CG LYS A 109 6.285 9.012 1.050 1.00 68.81 C -ATOM 1841 CD LYS A 109 7.629 9.760 0.999 1.00 71.81 C -ATOM 1842 CE LYS A 109 7.683 10.938 1.979 0.00 71.58 C -ATOM 1843 NZ LYS A 109 8.943 11.688 1.846 0.00 71.74 N1+ -ATOM 1844 H LYS A 109 6.223 6.290 -1.897 1.00 0.00 H -ATOM 1845 HA LYS A 109 8.089 7.097 0.060 1.00 0.00 H -ATOM 1846 HB3 LYS A 109 5.093 7.641 -0.120 1.00 0.00 H -ATOM 1847 HB2 LYS A 109 6.315 8.505 -1.010 1.00 0.00 H -ATOM 1848 HG3 LYS A 109 6.153 8.546 2.027 1.00 0.00 H -ATOM 1849 HG2 LYS A 109 5.474 9.735 0.957 1.00 0.00 H -ATOM 1850 HD3 LYS A 109 7.806 10.119 -0.016 1.00 0.00 H -ATOM 1851 HD2 LYS A 109 8.441 9.068 1.226 1.00 0.00 H -ATOM 1852 HE3 LYS A 109 7.584 10.583 3.005 1.00 0.00 H -ATOM 1853 HE2 LYS A 109 6.855 11.623 1.792 1.00 0.00 H -ATOM 1854 HZ1 LYS A 109 9.025 12.044 0.904 1.00 0.00 H -ATOM 1855 HZ2 LYS A 109 8.944 12.461 2.497 1.00 0.00 H -ATOM 1856 HZ3 LYS A 109 9.721 11.077 2.048 1.00 0.00 H -ATOM 1857 N PHE A 110 5.911 4.851 1.077 1.00 66.84 N -ATOM 1858 CA PHE A 110 5.590 3.847 2.093 1.00 67.92 C -ATOM 1859 C PHE A 110 6.778 2.912 2.404 1.00 70.50 C -ATOM 1860 O PHE A 110 7.039 2.651 3.578 1.00 71.23 O -ATOM 1861 CB PHE A 110 4.313 3.093 1.654 1.00 67.15 C -ATOM 1862 CG PHE A 110 3.788 2.014 2.586 1.00 67.39 C -ATOM 1863 CD1 PHE A 110 2.964 2.364 3.676 1.00 68.50 C -ATOM 1864 CD2 PHE A 110 4.213 0.675 2.448 1.00 70.58 C -ATOM 1865 CE1 PHE A 110 2.521 1.383 4.553 1.00 69.89 C -ATOM 1866 CE2 PHE A 110 3.757 -0.291 3.335 1.00 70.67 C -ATOM 1867 CZ PHE A 110 2.908 0.060 4.377 1.00 69.07 C -ATOM 1868 H PHE A 110 5.450 4.734 0.185 1.00 0.00 H -ATOM 1869 HA PHE A 110 5.353 4.381 3.015 1.00 0.00 H -ATOM 1870 HB3 PHE A 110 4.462 2.647 0.672 1.00 0.00 H -ATOM 1871 HB2 PHE A 110 3.509 3.819 1.524 1.00 0.00 H -ATOM 1872 HD1 PHE A 110 2.662 3.391 3.823 1.00 0.00 H -ATOM 1873 HD2 PHE A 110 4.883 0.395 1.647 1.00 0.00 H -ATOM 1874 HE1 PHE A 110 1.871 1.649 5.374 1.00 0.00 H -ATOM 1875 HE2 PHE A 110 4.067 -1.319 3.215 1.00 0.00 H -ATOM 1876 HZ PHE A 110 2.554 -0.698 5.060 1.00 0.00 H -ATOM 1877 N HIS A 111 7.495 2.463 1.356 1.00 73.02 N -ATOM 1878 CA HIS A 111 8.716 1.655 1.472 1.00 74.91 C -ATOM 1879 C HIS A 111 9.928 2.458 1.973 1.00 77.07 C -ATOM 1880 O HIS A 111 10.720 1.923 2.747 1.00 76.67 O -ATOM 1881 CB HIS A 111 9.043 0.983 0.125 1.00 75.20 C -ATOM 1882 CG HIS A 111 8.041 -0.045 -0.330 1.00 75.01 C -ATOM 1883 ND1 HIS A 111 7.707 -1.163 0.444 1.00 73.93 N -ATOM 1884 CD2 HIS A 111 7.325 -0.089 -1.508 1.00 74.68 C -ATOM 1885 CE1 HIS A 111 6.812 -1.822 -0.279 1.00 74.70 C -ATOM 1886 NE2 HIS A 111 6.551 -1.231 -1.444 1.00 76.22 N -ATOM 1887 H HIS A 111 7.220 2.725 0.419 1.00 0.00 H -ATOM 1888 HA HIS A 111 8.533 0.869 2.208 1.00 0.00 H -ATOM 1889 HB3 HIS A 111 10.011 0.482 0.184 1.00 0.00 H -ATOM 1890 HB2 HIS A 111 9.140 1.739 -0.655 1.00 0.00 H -ATOM 1891 HD2 HIS A 111 7.302 0.582 -2.354 1.00 0.00 H -ATOM 1892 HE1 HIS A 111 6.340 -2.738 0.045 1.00 0.00 H -ATOM 1893 HE2 HIS A 111 5.880 -1.548 -2.132 1.00 0.00 H -ATOM 1894 N ARG A 112 10.033 3.729 1.547 1.00 79.68 N -ATOM 1895 CA ARG A 112 11.056 4.686 1.976 1.00 82.70 C -ATOM 1896 C ARG A 112 10.922 5.076 3.463 1.00 84.60 C -ATOM 1897 O ARG A 112 11.940 5.291 4.118 1.00 84.13 O -ATOM 1898 CB ARG A 112 11.000 5.905 1.029 1.00 83.17 C -ATOM 1899 CG ARG A 112 12.016 7.027 1.311 1.00 86.08 C -ATOM 1900 CD ARG A 112 12.043 8.078 0.186 1.00 90.98 C -ATOM 1901 NE ARG A 112 12.779 9.299 0.554 1.00 94.74 N -ATOM 1902 CZ ARG A 112 14.090 9.409 0.836 1.00 98.39 C -ATOM 1903 NH1 ARG A 112 14.915 8.354 0.802 1.00 98.39 N -ATOM 1904 NH2 ARG A 112 14.588 10.612 1.150 1.00100.49 N1+ -ATOM 1905 H ARG A 112 9.357 4.076 0.879 1.00 0.00 H -ATOM 1906 HA ARG A 112 12.028 4.205 1.848 1.00 0.00 H -ATOM 1907 HB3 ARG A 112 10.000 6.336 1.065 1.00 0.00 H -ATOM 1908 HB2 ARG A 112 11.140 5.555 0.006 1.00 0.00 H -ATOM 1909 HG3 ARG A 112 12.988 6.533 1.328 1.00 0.00 H -ATOM 1910 HG2 ARG A 112 11.890 7.492 2.289 1.00 0.00 H -ATOM 1911 HD3 ARG A 112 11.044 8.289 -0.197 1.00 0.00 H -ATOM 1912 HD2 ARG A 112 12.611 7.679 -0.653 1.00 0.00 H -ATOM 1913 HE ARG A 112 12.225 10.141 0.574 1.00 0.00 H -ATOM 1914 HH12 ARG A 112 15.900 8.455 1.002 1.00 0.00 H -ATOM 1915 HH11 ARG A 112 14.558 7.442 0.555 1.00 0.00 H -ATOM 1916 HH22 ARG A 112 15.573 10.717 1.351 1.00 0.00 H -ATOM 1917 HH21 ARG A 112 13.995 11.428 1.165 1.00 0.00 H -ATOM 1918 N ALA A 113 9.676 5.122 3.968 1.00 87.53 N -ATOM 1919 CA ALA A 113 9.345 5.377 5.371 1.00 89.82 C -ATOM 1920 C ALA A 113 9.546 4.159 6.291 1.00 92.41 C -ATOM 1921 O ALA A 113 9.658 4.354 7.502 1.00 92.74 O -ATOM 1922 CB ALA A 113 7.894 5.876 5.454 1.00 89.32 C -ATOM 1923 H ALA A 113 8.889 4.951 3.356 1.00 0.00 H -ATOM 1924 HA ALA A 113 9.996 6.174 5.737 1.00 0.00 H -ATOM 1925 HB1 ALA A 113 7.601 6.078 6.485 1.00 0.00 H -ATOM 1926 HB2 ALA A 113 7.769 6.804 4.896 1.00 0.00 H -ATOM 1927 HB3 ALA A 113 7.195 5.145 5.047 1.00 0.00 H -ATOM 1928 N SER A 114 9.599 2.940 5.721 1.00 94.99 N -ATOM 1929 CA SER A 114 9.808 1.677 6.434 1.00 97.12 C -ATOM 1930 C SER A 114 11.308 1.439 6.721 1.00 98.86 C -ATOM 1931 O SER A 114 11.913 0.521 6.167 1.00 98.78 O -ATOM 1932 CB SER A 114 9.128 0.543 5.633 1.00 97.19 C -ATOM 1933 OG SER A 114 9.236 -0.704 6.291 1.00 98.48 O -ATOM 1934 H SER A 114 9.507 2.866 4.718 1.00 0.00 H -ATOM 1935 HA SER A 114 9.302 1.736 7.400 1.00 0.00 H -ATOM 1936 HB3 SER A 114 9.564 0.448 4.639 1.00 0.00 H -ATOM 1937 HB2 SER A 114 8.069 0.762 5.492 1.00 0.00 H -ATOM 1938 HG SER A 114 10.148 -1.000 6.213 1.00 0.00 H -ATOM 1939 N LYS A 115 11.874 2.298 7.582 1.00100.93 N -ATOM 1940 CA LYS A 115 13.287 2.321 7.963 1.00102.13 C -ATOM 1941 C LYS A 115 13.597 1.436 9.190 1.00103.12 C -ATOM 1942 O LYS A 115 14.758 1.072 9.381 1.00103.52 O -ATOM 1943 CB LYS A 115 13.659 3.805 8.197 1.00102.09 C -ATOM 1944 CG LYS A 115 15.136 4.086 8.533 0.00101.72 C -ATOM 1945 CD LYS A 115 15.434 5.589 8.641 0.00101.73 C -ATOM 1946 CE LYS A 115 16.906 5.876 8.966 0.00101.72 C -ATOM 1947 NZ LYS A 115 17.156 7.323 9.087 0.00101.71 N1+ -ATOM 1948 H LYS A 115 11.304 3.042 7.963 1.00 0.00 H -ATOM 1949 HA LYS A 115 13.886 1.949 7.129 1.00 0.00 H -ATOM 1950 HB3 LYS A 115 13.031 4.218 8.987 1.00 0.00 H -ATOM 1951 HB2 LYS A 115 13.408 4.364 7.293 1.00 0.00 H -ATOM 1952 HG3 LYS A 115 15.772 3.638 7.769 1.00 0.00 H -ATOM 1953 HG2 LYS A 115 15.404 3.611 9.477 1.00 0.00 H -ATOM 1954 HD3 LYS A 115 14.796 6.028 9.409 1.00 0.00 H -ATOM 1955 HD2 LYS A 115 15.165 6.078 7.703 1.00 0.00 H -ATOM 1956 HE3 LYS A 115 17.552 5.473 8.185 1.00 0.00 H -ATOM 1957 HE2 LYS A 115 17.190 5.393 9.902 1.00 0.00 H -ATOM 1958 HZ1 LYS A 115 16.923 7.780 8.217 1.00 0.00 H -ATOM 1959 HZ2 LYS A 115 16.588 7.703 9.830 1.00 0.00 H -ATOM 1960 HZ3 LYS A 115 18.132 7.480 9.297 1.00 0.00 H -ATOM 1961 N ALA A 116 12.574 1.132 10.009 1.00103.48 N -ATOM 1962 CA ALA A 116 12.700 0.544 11.344 1.00103.97 C -ATOM 1963 C ALA A 116 12.909 -0.987 11.366 1.00103.83 C -ATOM 1964 O ALA A 116 12.021 -1.709 11.819 1.00103.44 O -ATOM 1965 CB ALA A 116 11.478 0.983 12.171 1.00104.24 C -ATOM 1966 H ALA A 116 11.648 1.443 9.757 1.00 0.00 H -ATOM 1967 HA ALA A 116 13.578 0.983 11.823 1.00 0.00 H -ATOM 1968 HB1 ALA A 116 11.537 0.615 13.196 1.00 0.00 H -ATOM 1969 HB2 ALA A 116 11.415 2.071 12.224 1.00 0.00 H -ATOM 1970 HB3 ALA A 116 10.547 0.619 11.737 1.00 0.00 H -ATOM 1971 N ASN A 117 14.112 -1.420 10.942 1.00 48.99 N -ATOM 1972 CA ASN A 117 14.800 -2.693 11.234 1.00 53.05 C -ATOM 1973 C ASN A 117 13.904 -3.949 11.166 1.00 55.96 C -ATOM 1974 O ASN A 117 13.568 -4.516 12.208 1.00 57.20 O -ATOM 1975 CB ASN A 117 15.503 -2.590 12.619 1.00 0.00 C -ATOM 1976 CG ASN A 117 16.586 -1.508 12.739 1.00 0.00 C -ATOM 1977 OD1 ASN A 117 16.880 -0.777 11.796 1.00 0.00 O -ATOM 1978 ND2 ASN A 117 17.192 -1.406 13.924 1.00 0.00 N -ATOM 1979 HB2 ASN A 117 14.763 -2.417 13.402 1.00 0.00 H -ATOM 1980 HB3 ASN A 117 15.984 -3.541 12.854 1.00 0.00 H -ATOM 1981 HD22 ASN A 117 17.913 -0.714 14.062 1.00 0.00 H -ATOM 1982 HD21 ASN A 117 16.940 -2.020 14.685 1.00 0.00 H -ATOM 1983 H ASN A 117 14.723 -0.723 10.535 1.00 0.00 H -ATOM 1984 HA ASN A 117 15.567 -2.794 10.465 1.00 0.00 H -ATOM 1985 N LYS A 118 13.515 -4.351 9.946 1.00 58.97 N -ATOM 1986 CA LYS A 118 12.573 -5.450 9.713 1.00 61.75 C -ATOM 1987 C LYS A 118 12.600 -5.910 8.249 1.00 62.91 C -ATOM 1988 O LYS A 118 13.014 -5.156 7.366 1.00 63.12 O -ATOM 1989 CB LYS A 118 11.147 -5.027 10.152 1.00 0.00 C -ATOM 1990 CG LYS A 118 10.577 -3.806 9.401 1.00 0.00 C -ATOM 1991 CD LYS A 118 9.413 -3.150 10.155 1.00 0.00 C -ATOM 1992 CE LYS A 118 8.970 -1.832 9.509 1.00 0.00 C -ATOM 1993 NZ LYS A 118 7.990 -1.130 10.352 1.00 0.00 N1+ -ATOM 1994 HB2 LYS A 118 10.456 -5.864 10.041 1.00 0.00 H -ATOM 1995 HB3 LYS A 118 11.161 -4.814 11.220 1.00 0.00 H -ATOM 1996 HG2 LYS A 118 11.356 -3.059 9.250 1.00 0.00 H -ATOM 1997 HG3 LYS A 118 10.248 -4.105 8.405 1.00 0.00 H -ATOM 1998 HD2 LYS A 118 8.570 -3.842 10.191 1.00 0.00 H -ATOM 1999 HD3 LYS A 118 9.703 -2.968 11.190 1.00 0.00 H -ATOM 2000 HE2 LYS A 118 9.826 -1.171 9.361 1.00 0.00 H -ATOM 2001 HE3 LYS A 118 8.530 -2.022 8.530 1.00 0.00 H -ATOM 2002 HZ1 LYS A 118 8.405 -0.923 11.249 1.00 0.00 H -ATOM 2003 HZ2 LYS A 118 7.712 -0.269 9.903 1.00 0.00 H -ATOM 2004 HZ3 LYS A 118 7.177 -1.716 10.486 1.00 0.00 H -ATOM 2005 H LYS A 118 13.825 -3.855 9.122 1.00 0.00 H -ATOM 2006 HA LYS A 118 12.889 -6.300 10.322 1.00 0.00 H -ATOM 2007 N LYS A 119 12.106 -7.139 8.030 1.00 63.82 N -ATOM 2008 CA LYS A 119 11.841 -7.705 6.710 1.00 64.00 C -ATOM 2009 C LYS A 119 10.455 -7.234 6.219 1.00 62.95 C -ATOM 2010 O LYS A 119 9.481 -7.432 6.950 1.00 63.27 O -ATOM 2011 CB LYS A 119 11.808 -9.245 6.825 1.00 0.00 C -ATOM 2012 CG LYS A 119 13.156 -9.905 7.154 1.00 0.00 C -ATOM 2013 CD LYS A 119 13.042 -11.438 7.137 1.00 0.00 C -ATOM 2014 CE LYS A 119 14.348 -12.149 7.515 1.00 0.00 C -ATOM 2015 NZ LYS A 119 14.187 -13.613 7.469 1.00 0.00 N1+ -ATOM 2016 HB2 LYS A 119 11.065 -9.553 7.564 1.00 0.00 H -ATOM 2017 HB3 LYS A 119 11.466 -9.654 5.871 1.00 0.00 H -ATOM 2018 HG2 LYS A 119 13.909 -9.584 6.432 1.00 0.00 H -ATOM 2019 HG3 LYS A 119 13.501 -9.572 8.133 1.00 0.00 H -ATOM 2020 HD2 LYS A 119 12.250 -11.748 7.821 1.00 0.00 H -ATOM 2021 HD3 LYS A 119 12.729 -11.763 6.143 1.00 0.00 H -ATOM 2022 HE2 LYS A 119 15.148 -11.862 6.832 1.00 0.00 H -ATOM 2023 HE3 LYS A 119 14.660 -11.861 8.519 1.00 0.00 H -ATOM 2024 HZ1 LYS A 119 13.932 -13.897 6.534 1.00 0.00 H -ATOM 2025 HZ2 LYS A 119 15.057 -14.058 7.728 1.00 0.00 H -ATOM 2026 HZ3 LYS A 119 13.463 -13.896 8.115 1.00 0.00 H -ATOM 2027 H LYS A 119 11.781 -7.689 8.813 1.00 0.00 H -ATOM 2028 HA LYS A 119 12.652 -7.422 6.042 1.00 0.00 H -ATOM 2029 N PRO A 120 10.356 -6.683 4.988 1.00 60.74 N -ATOM 2030 CA PRO A 120 9.059 -6.583 4.297 1.00 57.38 C -ATOM 2031 C PRO A 120 8.609 -7.950 3.733 1.00 56.09 C -ATOM 2032 O PRO A 120 9.388 -8.907 3.733 1.00 56.07 O -ATOM 2033 CD PRO A 120 11.456 -6.239 4.124 1.00 0.00 C -ATOM 2034 CB PRO A 120 9.361 -5.572 3.178 1.00 0.00 C -ATOM 2035 CG PRO A 120 10.806 -5.853 2.797 1.00 0.00 C -ATOM 2036 HD3 PRO A 120 11.936 -5.374 4.586 1.00 0.00 H -ATOM 2037 HD2 PRO A 120 12.210 -7.010 3.959 1.00 0.00 H -ATOM 2038 HB2 PRO A 120 8.686 -5.641 2.324 1.00 0.00 H -ATOM 2039 HB3 PRO A 120 9.278 -4.559 3.576 1.00 0.00 H -ATOM 2040 HG3 PRO A 120 11.296 -5.014 2.303 1.00 0.00 H -ATOM 2041 HG2 PRO A 120 10.837 -6.705 2.116 1.00 0.00 H -ATOM 2042 HA PRO A 120 8.279 -6.192 4.954 1.00 0.00 H -ATOM 2043 N VAL A 121 7.378 -7.997 3.199 1.00 53.78 N -ATOM 2044 CA VAL A 121 6.915 -9.079 2.320 1.00 51.38 C -ATOM 2045 C VAL A 121 7.761 -9.127 1.023 1.00 48.13 C -ATOM 2046 O VAL A 121 8.215 -8.078 0.568 1.00 47.73 O -ATOM 2047 CB VAL A 121 5.405 -8.899 1.976 1.00 0.00 C -ATOM 2048 CG1 VAL A 121 5.074 -7.602 1.209 1.00 0.00 C -ATOM 2049 CG2 VAL A 121 4.802 -10.110 1.239 1.00 0.00 C -ATOM 2050 HB VAL A 121 4.882 -8.836 2.931 1.00 0.00 H -ATOM 2051 HG11 VAL A 121 3.997 -7.499 1.067 1.00 0.00 H -ATOM 2052 HG12 VAL A 121 5.413 -6.718 1.748 1.00 0.00 H -ATOM 2053 HG13 VAL A 121 5.531 -7.582 0.221 1.00 0.00 H -ATOM 2054 HG21 VAL A 121 3.720 -10.010 1.150 1.00 0.00 H -ATOM 2055 HG22 VAL A 121 5.197 -10.216 0.229 1.00 0.00 H -ATOM 2056 HG23 VAL A 121 5.000 -11.038 1.776 1.00 0.00 H -ATOM 2057 H VAL A 121 6.785 -7.181 3.242 1.00 0.00 H -ATOM 2058 HA VAL A 121 7.044 -10.022 2.855 1.00 0.00 H -ATOM 2059 N GLN A 122 7.986 -10.334 0.477 1.00 44.81 N -ATOM 2060 CA GLN A 122 8.854 -10.571 -0.689 1.00 42.04 C -ATOM 2061 C GLN A 122 8.183 -10.341 -2.063 1.00 39.32 C -ATOM 2062 O GLN A 122 8.794 -10.644 -3.088 1.00 36.79 O -ATOM 2063 CB GLN A 122 9.522 -11.957 -0.562 1.00 0.00 C -ATOM 2064 CG GLN A 122 10.507 -12.026 0.628 1.00 0.00 C -ATOM 2065 CD GLN A 122 11.384 -13.283 0.676 1.00 0.00 C -ATOM 2066 OE1 GLN A 122 12.437 -13.267 1.309 1.00 0.00 O -ATOM 2067 NE2 GLN A 122 10.973 -14.376 0.028 1.00 0.00 N -ATOM 2068 HB2 GLN A 122 8.755 -12.728 -0.461 1.00 0.00 H -ATOM 2069 HB3 GLN A 122 10.069 -12.185 -1.479 1.00 0.00 H -ATOM 2070 HG2 GLN A 122 11.176 -11.165 0.593 1.00 0.00 H -ATOM 2071 HG3 GLN A 122 9.964 -11.953 1.571 1.00 0.00 H -ATOM 2072 HE22 GLN A 122 11.535 -15.214 0.050 1.00 0.00 H -ATOM 2073 HE21 GLN A 122 10.105 -14.373 -0.488 1.00 0.00 H -ATOM 2074 H GLN A 122 7.587 -11.157 0.906 1.00 0.00 H -ATOM 2075 HA GLN A 122 9.660 -9.835 -0.658 1.00 0.00 H -ATOM 2076 N LEU A 123 6.972 -9.758 -2.066 1.00 88.08 N -ATOM 2077 CA LEU A 123 6.228 -9.303 -3.244 1.00 87.90 C -ATOM 2078 C LEU A 123 6.928 -8.268 -4.170 1.00 87.49 C -ATOM 2079 O LEU A 123 6.737 -8.405 -5.379 1.00 87.89 O -ATOM 2080 CB LEU A 123 4.829 -8.819 -2.776 1.00 88.28 C -ATOM 2081 CG LEU A 123 3.899 -8.179 -3.839 1.00 87.95 C -ATOM 2082 CD1 LEU A 123 3.564 -9.150 -4.993 1.00 89.97 C -ATOM 2083 CD2 LEU A 123 2.643 -7.576 -3.174 1.00 87.51 C -ATOM 2084 HA LEU A 123 6.076 -10.196 -3.853 1.00 0.00 H -ATOM 2085 HB3 LEU A 123 4.973 -8.084 -1.985 1.00 0.00 H -ATOM 2086 HB2 LEU A 123 4.305 -9.652 -2.306 1.00 0.00 H -ATOM 2087 HG LEU A 123 4.418 -7.326 -4.276 1.00 0.00 H -ATOM 2088 HD11 LEU A 123 2.498 -9.216 -5.190 1.00 0.00 H -ATOM 2089 HD12 LEU A 123 4.033 -8.825 -5.923 1.00 0.00 H -ATOM 2090 HD13 LEU A 123 3.910 -10.163 -4.791 1.00 0.00 H -ATOM 2091 HD21 LEU A 123 2.523 -6.528 -3.452 1.00 0.00 H -ATOM 2092 HD22 LEU A 123 1.730 -8.090 -3.459 1.00 0.00 H -ATOM 2093 HD23 LEU A 123 2.693 -7.614 -2.086 1.00 0.00 H -ATOM 2094 H LEU A 123 6.549 -9.535 -1.176 1.00 0.00 H -ATOM 2095 N PRO A 124 7.699 -7.272 -3.650 1.00 86.20 N -ATOM 2096 CA PRO A 124 8.256 -6.168 -4.458 1.00 84.78 C -ATOM 2097 C PRO A 124 9.022 -6.502 -5.746 1.00 82.20 C -ATOM 2098 O PRO A 124 8.887 -5.740 -6.694 1.00 81.39 O -ATOM 2099 CB PRO A 124 9.112 -5.361 -3.476 1.00 84.32 C -ATOM 2100 CG PRO A 124 8.363 -5.515 -2.169 1.00 86.25 C -ATOM 2101 CD PRO A 124 7.909 -6.966 -2.233 1.00 86.44 C -ATOM 2102 HA PRO A 124 7.408 -5.539 -4.724 1.00 0.00 H -ATOM 2103 HB3 PRO A 124 9.224 -4.316 -3.769 1.00 0.00 H -ATOM 2104 HB2 PRO A 124 10.109 -5.794 -3.385 1.00 0.00 H -ATOM 2105 HG3 PRO A 124 7.493 -4.856 -2.163 1.00 0.00 H -ATOM 2106 HG2 PRO A 124 8.966 -5.290 -1.289 1.00 0.00 H -ATOM 2107 HD2 PRO A 124 8.716 -7.601 -1.871 1.00 0.00 H -ATOM 2108 HD3 PRO A 124 7.024 -7.116 -1.617 1.00 0.00 H -ATOM 2109 N ARG A 125 9.780 -7.609 -5.805 1.00 79.64 N -ATOM 2110 CA ARG A 125 10.547 -7.973 -7.006 1.00 77.52 C -ATOM 2111 C ARG A 125 9.694 -8.492 -8.180 1.00 73.96 C -ATOM 2112 O ARG A 125 10.109 -8.309 -9.325 1.00 73.42 O -ATOM 2113 CB ARG A 125 11.688 -8.936 -6.626 1.00 78.43 C -ATOM 2114 CG ARG A 125 12.789 -8.227 -5.817 1.00 81.81 C -ATOM 2115 CD ARG A 125 13.693 -7.342 -6.697 1.00 85.36 C -ATOM 2116 NE ARG A 125 14.515 -6.417 -5.909 1.00 87.58 N -ATOM 2117 CZ ARG A 125 14.165 -5.167 -5.559 1.00 86.50 C -ATOM 2118 NH1 ARG A 125 12.977 -4.645 -5.904 1.00 88.64 N -ATOM 2119 NH2 ARG A 125 15.030 -4.425 -4.858 1.00 85.39 N1+ -ATOM 2120 H ARG A 125 9.847 -8.227 -5.008 1.00 0.00 H -ATOM 2121 HA ARG A 125 11.002 -7.053 -7.375 1.00 0.00 H -ATOM 2122 HB3 ARG A 125 12.137 -9.372 -7.520 1.00 0.00 H -ATOM 2123 HB2 ARG A 125 11.282 -9.772 -6.054 1.00 0.00 H -ATOM 2124 HG3 ARG A 125 13.422 -9.026 -5.429 1.00 0.00 H -ATOM 2125 HG2 ARG A 125 12.409 -7.700 -4.941 1.00 0.00 H -ATOM 2126 HD3 ARG A 125 13.211 -6.886 -7.561 1.00 0.00 H -ATOM 2127 HD2 ARG A 125 14.445 -8.011 -7.116 1.00 0.00 H -ATOM 2128 HE ARG A 125 15.401 -6.778 -5.586 1.00 0.00 H -ATOM 2129 HH12 ARG A 125 12.731 -3.702 -5.636 1.00 0.00 H -ATOM 2130 HH11 ARG A 125 12.320 -5.195 -6.438 1.00 0.00 H -ATOM 2131 HH22 ARG A 125 14.824 -3.457 -4.639 1.00 0.00 H -ATOM 2132 HH21 ARG A 125 15.927 -4.801 -4.586 1.00 0.00 H -ATOM 2133 N GLY A 126 8.511 -9.062 -7.896 1.00 68.96 N -ATOM 2134 CA GLY A 126 7.521 -9.399 -8.920 1.00 64.52 C -ATOM 2135 C GLY A 126 6.682 -8.163 -9.272 1.00 60.87 C -ATOM 2136 O GLY A 126 6.375 -7.947 -10.444 1.00 59.23 O -ATOM 2137 H GLY A 126 8.229 -9.171 -6.932 1.00 0.00 H -ATOM 2138 HA3 GLY A 126 6.863 -10.180 -8.538 1.00 0.00 H -ATOM 2139 HA2 GLY A 126 7.998 -9.790 -9.819 1.00 0.00 H -ATOM 2140 N MET A 127 6.337 -7.349 -8.258 1.00 55.35 N -ATOM 2141 CA MET A 127 5.522 -6.140 -8.366 1.00 52.74 C -ATOM 2142 C MET A 127 6.183 -5.009 -9.179 1.00 50.36 C -ATOM 2143 O MET A 127 5.499 -4.398 -9.996 1.00 50.22 O -ATOM 2144 CB MET A 127 5.078 -5.719 -6.944 1.00 52.06 C -ATOM 2145 CG MET A 127 4.504 -4.302 -6.816 1.00 52.58 C -ATOM 2146 SD MET A 127 3.656 -3.928 -5.263 1.00 57.02 S -ATOM 2147 CE MET A 127 3.279 -2.188 -5.605 1.00 52.47 C -ATOM 2148 H MET A 127 6.619 -7.601 -7.320 1.00 0.00 H -ATOM 2149 HA MET A 127 4.618 -6.411 -8.913 1.00 0.00 H -ATOM 2150 HB3 MET A 127 5.937 -5.783 -6.282 1.00 0.00 H -ATOM 2151 HB2 MET A 127 4.364 -6.442 -6.554 1.00 0.00 H -ATOM 2152 HG3 MET A 127 3.809 -4.104 -7.632 1.00 0.00 H -ATOM 2153 HG2 MET A 127 5.324 -3.591 -6.899 1.00 0.00 H -ATOM 2154 HE1 MET A 127 2.781 -1.726 -4.755 1.00 0.00 H -ATOM 2155 HE2 MET A 127 4.197 -1.635 -5.804 1.00 0.00 H -ATOM 2156 HE3 MET A 127 2.627 -2.102 -6.474 1.00 0.00 H -ATOM 2157 N VAL A 128 7.487 -4.763 -8.962 1.00 48.87 N -ATOM 2158 CA VAL A 128 8.294 -3.757 -9.665 1.00 49.35 C -ATOM 2159 C VAL A 128 8.451 -4.051 -11.170 1.00 48.69 C -ATOM 2160 O VAL A 128 8.425 -3.113 -11.966 1.00 46.69 O -ATOM 2161 CB VAL A 128 9.694 -3.594 -8.992 1.00 49.83 C -ATOM 2162 CG1 VAL A 128 10.808 -2.950 -9.850 1.00 51.17 C -ATOM 2163 CG2 VAL A 128 9.552 -2.833 -7.660 1.00 50.76 C -ATOM 2164 H VAL A 128 7.974 -5.292 -8.249 1.00 0.00 H -ATOM 2165 HA VAL A 128 7.764 -2.806 -9.582 1.00 0.00 H -ATOM 2166 HB VAL A 128 10.059 -4.592 -8.745 1.00 0.00 H -ATOM 2167 HG11 VAL A 128 11.691 -2.726 -9.250 1.00 0.00 H -ATOM 2168 HG12 VAL A 128 11.134 -3.613 -10.651 1.00 0.00 H -ATOM 2169 HG13 VAL A 128 10.477 -2.018 -10.307 1.00 0.00 H -ATOM 2170 HG21 VAL A 128 10.507 -2.764 -7.139 1.00 0.00 H -ATOM 2171 HG22 VAL A 128 9.171 -1.826 -7.814 1.00 0.00 H -ATOM 2172 HG23 VAL A 128 8.847 -3.310 -6.983 1.00 0.00 H -ATOM 2173 N LYS A 129 8.557 -5.342 -11.530 1.00 48.34 N -ATOM 2174 CA LYS A 129 8.555 -5.809 -12.915 1.00 48.30 C -ATOM 2175 C LYS A 129 7.175 -5.631 -13.574 1.00 48.23 C -ATOM 2176 O LYS A 129 7.110 -5.168 -14.711 1.00 45.86 O -ATOM 2177 CB LYS A 129 9.029 -7.274 -12.951 1.00 48.73 C -ATOM 2178 CG LYS A 129 9.177 -7.848 -14.373 1.00 51.59 C -ATOM 2179 CD LYS A 129 9.566 -9.327 -14.410 1.00 53.41 C -ATOM 2180 CE LYS A 129 10.883 -9.644 -13.686 1.00 55.96 C -ATOM 2181 NZ LYS A 129 11.345 -11.006 -13.978 1.00 59.17 N1+ -ATOM 2182 H LYS A 129 8.569 -6.057 -10.816 1.00 0.00 H -ATOM 2183 HA LYS A 129 9.276 -5.208 -13.473 1.00 0.00 H -ATOM 2184 HB3 LYS A 129 8.342 -7.900 -12.380 1.00 0.00 H -ATOM 2185 HB2 LYS A 129 9.990 -7.337 -12.441 1.00 0.00 H -ATOM 2186 HG3 LYS A 129 9.915 -7.267 -14.925 1.00 0.00 H -ATOM 2187 HG2 LYS A 129 8.242 -7.743 -14.920 1.00 0.00 H -ATOM 2188 HD3 LYS A 129 9.632 -9.651 -15.447 1.00 0.00 H -ATOM 2189 HD2 LYS A 129 8.749 -9.895 -13.970 1.00 0.00 H -ATOM 2190 HE3 LYS A 129 10.770 -9.534 -12.607 1.00 0.00 H -ATOM 2191 HE2 LYS A 129 11.660 -8.956 -14.009 1.00 0.00 H -ATOM 2192 HZ1 LYS A 129 12.180 -11.208 -13.440 1.00 0.00 H -ATOM 2193 HZ2 LYS A 129 10.615 -11.666 -13.738 1.00 0.00 H -ATOM 2194 HZ3 LYS A 129 11.553 -11.084 -14.965 1.00 0.00 H -ATOM 2195 N SER A 130 6.103 -5.977 -12.841 1.00 47.46 N -ATOM 2196 CA SER A 130 4.714 -5.854 -13.292 1.00 46.31 C -ATOM 2197 C SER A 130 4.298 -4.389 -13.538 1.00 47.15 C -ATOM 2198 O SER A 130 3.622 -4.121 -14.530 1.00 47.13 O -ATOM 2199 CB SER A 130 3.780 -6.528 -12.271 1.00 46.14 C -ATOM 2200 OG SER A 130 4.023 -7.916 -12.197 1.00 47.47 O -ATOM 2201 H SER A 130 6.237 -6.354 -11.913 1.00 0.00 H -ATOM 2202 HA SER A 130 4.622 -6.384 -14.242 1.00 0.00 H -ATOM 2203 HB3 SER A 130 2.741 -6.403 -12.570 1.00 0.00 H -ATOM 2204 HB2 SER A 130 3.884 -6.091 -11.278 1.00 0.00 H -ATOM 2205 HG SER A 130 4.788 -8.063 -11.629 1.00 0.00 H -ATOM 2206 N LEU A 131 4.758 -3.475 -12.664 1.00 45.69 N -ATOM 2207 CA LEU A 131 4.625 -2.022 -12.789 1.00 46.04 C -ATOM 2208 C LEU A 131 5.351 -1.482 -14.029 1.00 46.59 C -ATOM 2209 O LEU A 131 4.722 -0.767 -14.806 1.00 47.75 O -ATOM 2210 CB LEU A 131 5.167 -1.334 -11.515 1.00 45.55 C -ATOM 2211 CG LEU A 131 4.197 -1.373 -10.316 1.00 44.29 C -ATOM 2212 CD1 LEU A 131 4.961 -1.188 -8.992 1.00 39.87 C -ATOM 2213 CD2 LEU A 131 3.049 -0.351 -10.478 1.00 35.61 C -ATOM 2214 H LEU A 131 5.284 -3.794 -11.860 1.00 0.00 H -ATOM 2215 HA LEU A 131 3.564 -1.789 -12.898 1.00 0.00 H -ATOM 2216 HB3 LEU A 131 5.426 -0.292 -11.715 1.00 0.00 H -ATOM 2217 HB2 LEU A 131 6.108 -1.814 -11.244 1.00 0.00 H -ATOM 2218 HG LEU A 131 3.745 -2.365 -10.276 1.00 0.00 H -ATOM 2219 HD11 LEU A 131 4.455 -0.532 -8.285 1.00 0.00 H -ATOM 2220 HD12 LEU A 131 5.082 -2.145 -8.497 1.00 0.00 H -ATOM 2221 HD13 LEU A 131 5.962 -0.794 -9.153 1.00 0.00 H -ATOM 2222 HD21 LEU A 131 2.945 0.310 -9.621 1.00 0.00 H -ATOM 2223 HD22 LEU A 131 3.188 0.286 -11.351 1.00 0.00 H -ATOM 2224 HD23 LEU A 131 2.089 -0.848 -10.593 1.00 0.00 H -ATOM 2225 N LEU A 132 6.637 -1.847 -14.200 1.00 46.97 N -ATOM 2226 CA LEU A 132 7.478 -1.418 -15.323 1.00 48.43 C -ATOM 2227 C LEU A 132 6.929 -1.854 -16.692 1.00 47.96 C -ATOM 2228 O LEU A 132 6.947 -1.040 -17.614 1.00 49.40 O -ATOM 2229 CB LEU A 132 8.935 -1.895 -15.110 1.00 49.60 C -ATOM 2230 CG LEU A 132 9.933 -1.489 -16.226 1.00 51.40 C -ATOM 2231 CD1 LEU A 132 10.086 0.042 -16.349 1.00 51.34 C -ATOM 2232 CD2 LEU A 132 11.282 -2.212 -16.057 1.00 47.15 C -ATOM 2233 H LEU A 132 7.082 -2.440 -13.513 1.00 0.00 H -ATOM 2234 HA LEU A 132 7.475 -0.327 -15.308 1.00 0.00 H -ATOM 2235 HB3 LEU A 132 8.932 -2.983 -15.023 1.00 0.00 H -ATOM 2236 HB2 LEU A 132 9.302 -1.523 -14.152 1.00 0.00 H -ATOM 2237 HG LEU A 132 9.549 -1.832 -17.185 1.00 0.00 H -ATOM 2238 HD11 LEU A 132 11.119 0.356 -16.501 1.00 0.00 H -ATOM 2239 HD12 LEU A 132 9.519 0.413 -17.202 1.00 0.00 H -ATOM 2240 HD13 LEU A 132 9.718 0.562 -15.464 1.00 0.00 H -ATOM 2241 HD21 LEU A 132 12.127 -1.531 -16.091 1.00 0.00 H -ATOM 2242 HD22 LEU A 132 11.336 -2.755 -15.114 1.00 0.00 H -ATOM 2243 HD23 LEU A 132 11.440 -2.938 -16.853 1.00 0.00 H -ATOM 2244 N TYR A 133 6.438 -3.102 -16.796 1.00 48.25 N -ATOM 2245 CA TYR A 133 5.853 -3.645 -18.024 1.00 48.33 C -ATOM 2246 C TYR A 133 4.588 -2.887 -18.462 1.00 48.21 C -ATOM 2247 O TYR A 133 4.455 -2.583 -19.645 1.00 47.90 O -ATOM 2248 CB TYR A 133 5.563 -5.153 -17.870 1.00 48.12 C -ATOM 2249 CG TYR A 133 5.151 -5.815 -19.175 1.00 50.39 C -ATOM 2250 CD1 TYR A 133 6.129 -6.104 -20.149 1.00 51.12 C -ATOM 2251 CD2 TYR A 133 3.792 -6.077 -19.448 1.00 52.98 C -ATOM 2252 CE1 TYR A 133 5.752 -6.639 -21.395 1.00 55.60 C -ATOM 2253 CE2 TYR A 133 3.414 -6.607 -20.697 1.00 54.12 C -ATOM 2254 CZ TYR A 133 4.393 -6.884 -21.672 1.00 57.97 C -ATOM 2255 OH TYR A 133 4.023 -7.385 -22.886 1.00 60.96 O -ATOM 2256 H TYR A 133 6.466 -3.721 -15.996 1.00 0.00 H -ATOM 2257 HA TYR A 133 6.600 -3.525 -18.811 1.00 0.00 H -ATOM 2258 HB3 TYR A 133 4.794 -5.319 -17.114 1.00 0.00 H -ATOM 2259 HB2 TYR A 133 6.446 -5.671 -17.502 1.00 0.00 H -ATOM 2260 HD1 TYR A 133 7.170 -5.894 -19.953 1.00 0.00 H -ATOM 2261 HD2 TYR A 133 3.033 -5.846 -18.714 1.00 0.00 H -ATOM 2262 HE1 TYR A 133 6.509 -6.847 -22.138 1.00 0.00 H -ATOM 2263 HE2 TYR A 133 2.370 -6.788 -20.909 1.00 0.00 H -ATOM 2264 HH TYR A 133 4.767 -7.546 -23.470 1.00 0.00 H -ATOM 2265 N GLN A 134 3.706 -2.583 -17.496 1.00 46.87 N -ATOM 2266 CA GLN A 134 2.465 -1.842 -17.711 1.00 46.59 C -ATOM 2267 C GLN A 134 2.682 -0.348 -18.016 1.00 45.45 C -ATOM 2268 O GLN A 134 1.927 0.205 -18.814 1.00 48.97 O -ATOM 2269 CB GLN A 134 1.535 -2.051 -16.506 1.00 45.39 C -ATOM 2270 CG GLN A 134 0.958 -3.477 -16.428 1.00 45.89 C -ATOM 2271 CD GLN A 134 0.028 -3.676 -15.230 1.00 48.73 C -ATOM 2272 OE1 GLN A 134 -0.863 -2.866 -14.985 1.00 46.45 O -ATOM 2273 NE2 GLN A 134 0.199 -4.781 -14.504 1.00 46.33 N -ATOM 2274 H GLN A 134 3.894 -2.867 -16.544 1.00 0.00 H -ATOM 2275 HA GLN A 134 1.974 -2.270 -18.588 1.00 0.00 H -ATOM 2276 HB3 GLN A 134 0.712 -1.346 -16.581 1.00 0.00 H -ATOM 2277 HB2 GLN A 134 2.065 -1.812 -15.583 1.00 0.00 H -ATOM 2278 HG3 GLN A 134 1.760 -4.216 -16.404 1.00 0.00 H -ATOM 2279 HG2 GLN A 134 0.379 -3.683 -17.326 1.00 0.00 H -ATOM 2280 HE22 GLN A 134 -0.426 -4.981 -13.735 1.00 0.00 H -ATOM 2281 HE21 GLN A 134 0.932 -5.439 -14.727 1.00 0.00 H -ATOM 2282 N ILE A 135 3.730 0.261 -17.431 1.00 44.30 N -ATOM 2283 CA ILE A 135 4.191 1.615 -17.759 1.00 44.52 C -ATOM 2284 C ILE A 135 4.714 1.700 -19.207 1.00 45.40 C -ATOM 2285 O ILE A 135 4.319 2.612 -19.930 1.00 43.80 O -ATOM 2286 CB ILE A 135 5.286 2.119 -16.767 1.00 44.44 C -ATOM 2287 CG1 ILE A 135 4.685 2.400 -15.372 1.00 45.08 C -ATOM 2288 CG2 ILE A 135 6.087 3.359 -17.231 1.00 42.22 C -ATOM 2289 CD1 ILE A 135 5.726 2.402 -14.241 1.00 43.54 C -ATOM 2290 H ILE A 135 4.292 -0.251 -16.764 1.00 0.00 H -ATOM 2291 HA ILE A 135 3.332 2.281 -17.675 1.00 0.00 H -ATOM 2292 HB ILE A 135 6.004 1.306 -16.650 1.00 0.00 H -ATOM 2293 HG13 ILE A 135 3.922 1.661 -15.132 1.00 0.00 H -ATOM 2294 HG12 ILE A 135 4.159 3.356 -15.390 1.00 0.00 H -ATOM 2295 HG21 ILE A 135 6.776 3.700 -16.458 1.00 0.00 H -ATOM 2296 HG22 ILE A 135 6.696 3.147 -18.109 1.00 0.00 H -ATOM 2297 HG23 ILE A 135 5.425 4.191 -17.471 1.00 0.00 H -ATOM 2298 HD11 ILE A 135 5.414 1.745 -13.429 1.00 0.00 H -ATOM 2299 HD12 ILE A 135 6.706 2.057 -14.574 1.00 0.00 H -ATOM 2300 HD13 ILE A 135 5.854 3.403 -13.830 1.00 0.00 H -ATOM 2301 N LEU A 136 5.550 0.726 -19.611 1.00 45.39 N -ATOM 2302 CA LEU A 136 6.082 0.591 -20.969 1.00 47.80 C -ATOM 2303 C LEU A 136 4.994 0.329 -22.024 1.00 47.10 C -ATOM 2304 O LEU A 136 5.107 0.871 -23.119 1.00 43.62 O -ATOM 2305 CB LEU A 136 7.141 -0.531 -21.002 1.00 48.24 C -ATOM 2306 CG LEU A 136 8.505 -0.134 -20.402 1.00 46.29 C -ATOM 2307 CD1 LEU A 136 9.359 -1.384 -20.133 1.00 45.06 C -ATOM 2308 CD2 LEU A 136 9.254 0.874 -21.297 1.00 45.18 C -ATOM 2309 H LEU A 136 5.834 0.012 -18.953 1.00 0.00 H -ATOM 2310 HA LEU A 136 6.558 1.537 -21.233 1.00 0.00 H -ATOM 2311 HB3 LEU A 136 7.310 -0.847 -22.031 1.00 0.00 H -ATOM 2312 HB2 LEU A 136 6.745 -1.408 -20.490 1.00 0.00 H -ATOM 2313 HG LEU A 136 8.330 0.342 -19.437 1.00 0.00 H -ATOM 2314 HD11 LEU A 136 10.238 -1.138 -19.536 1.00 0.00 H -ATOM 2315 HD12 LEU A 136 8.795 -2.141 -19.589 1.00 0.00 H -ATOM 2316 HD13 LEU A 136 9.699 -1.838 -21.063 1.00 0.00 H -ATOM 2317 HD21 LEU A 136 10.312 0.630 -21.393 1.00 0.00 H -ATOM 2318 HD22 LEU A 136 8.833 0.910 -22.301 1.00 0.00 H -ATOM 2319 HD23 LEU A 136 9.192 1.882 -20.893 1.00 0.00 H -ATOM 2320 N ASP A 137 3.964 -0.463 -21.677 1.00 48.40 N -ATOM 2321 CA ASP A 137 2.824 -0.796 -22.537 1.00 48.99 C -ATOM 2322 C ASP A 137 1.906 0.426 -22.756 1.00 50.85 C -ATOM 2323 O ASP A 137 1.476 0.662 -23.887 1.00 52.32 O -ATOM 2324 CB ASP A 137 2.052 -2.015 -21.968 1.00 50.08 C -ATOM 2325 CG ASP A 137 1.041 -2.681 -22.913 1.00 51.33 C -ATOM 2326 OD1 ASP A 137 0.997 -2.319 -24.109 1.00 50.04 O -ATOM 2327 OD2 ASP A 137 0.334 -3.585 -22.421 1.00 49.97 O1- -ATOM 2328 H ASP A 137 3.966 -0.897 -20.763 1.00 0.00 H -ATOM 2329 HA ASP A 137 3.230 -1.074 -23.511 1.00 0.00 H -ATOM 2330 HB3 ASP A 137 1.520 -1.706 -21.067 1.00 0.00 H -ATOM 2331 HB2 ASP A 137 2.770 -2.782 -21.680 1.00 0.00 H -ATOM 2332 N GLY A 138 1.654 1.202 -21.686 1.00 51.07 N -ATOM 2333 CA GLY A 138 0.825 2.406 -21.726 1.00 49.89 C -ATOM 2334 C GLY A 138 1.510 3.538 -22.506 1.00 49.02 C -ATOM 2335 O GLY A 138 0.842 4.203 -23.296 1.00 47.55 O -ATOM 2336 H GLY A 138 2.041 0.942 -20.789 1.00 0.00 H -ATOM 2337 HA3 GLY A 138 0.624 2.735 -20.708 1.00 0.00 H -ATOM 2338 HA2 GLY A 138 -0.141 2.179 -22.178 1.00 0.00 H -ATOM 2339 N ILE A 139 2.831 3.730 -22.328 1.00 49.08 N -ATOM 2340 CA ILE A 139 3.627 4.710 -23.077 1.00 49.75 C -ATOM 2341 C ILE A 139 3.870 4.295 -24.543 1.00 49.21 C -ATOM 2342 O ILE A 139 3.896 5.178 -25.398 1.00 48.82 O -ATOM 2343 CB ILE A 139 4.981 5.043 -22.371 1.00 50.72 C -ATOM 2344 CG1 ILE A 139 4.762 5.766 -21.020 1.00 55.85 C -ATOM 2345 CG2 ILE A 139 5.991 5.843 -23.222 1.00 49.32 C -ATOM 2346 CD1 ILE A 139 3.941 7.065 -21.079 1.00 59.87 C -ATOM 2347 H ILE A 139 3.335 3.162 -21.659 1.00 0.00 H -ATOM 2348 HA ILE A 139 3.040 5.629 -23.131 1.00 0.00 H -ATOM 2349 HB ILE A 139 5.465 4.094 -22.133 1.00 0.00 H -ATOM 2350 HG13 ILE A 139 5.723 5.967 -20.548 1.00 0.00 H -ATOM 2351 HG12 ILE A 139 4.259 5.085 -20.342 1.00 0.00 H -ATOM 2352 HG21 ILE A 139 6.860 6.144 -22.640 1.00 0.00 H -ATOM 2353 HG22 ILE A 139 6.371 5.259 -24.061 1.00 0.00 H -ATOM 2354 HG23 ILE A 139 5.537 6.750 -23.620 1.00 0.00 H -ATOM 2355 HD11 ILE A 139 4.075 7.651 -20.171 1.00 0.00 H -ATOM 2356 HD12 ILE A 139 4.228 7.695 -21.921 1.00 0.00 H -ATOM 2357 HD13 ILE A 139 2.876 6.852 -21.163 1.00 0.00 H -ATOM 2358 N HIS A 140 3.985 2.982 -24.823 1.00 50.17 N -ATOM 2359 CA HIS A 140 4.063 2.439 -26.184 1.00 51.07 C -ATOM 2360 C HIS A 140 2.794 2.719 -27.004 1.00 48.66 C -ATOM 2361 O HIS A 140 2.917 3.068 -28.176 1.00 46.44 O -ATOM 2362 CB HIS A 140 4.390 0.928 -26.164 1.00 51.01 C -ATOM 2363 CG HIS A 140 4.405 0.275 -27.527 1.00 56.82 C -ATOM 2364 ND1 HIS A 140 3.671 -0.859 -27.824 1.00 60.29 N -ATOM 2365 CD2 HIS A 140 5.032 0.626 -28.703 1.00 61.32 C -ATOM 2366 CE1 HIS A 140 3.857 -1.123 -29.119 1.00 65.42 C -ATOM 2367 NE2 HIS A 140 4.666 -0.259 -29.720 1.00 64.08 N -ATOM 2368 H HIS A 140 3.983 2.305 -24.072 1.00 0.00 H -ATOM 2369 HA HIS A 140 4.877 2.955 -26.693 1.00 0.00 H -ATOM 2370 HB3 HIS A 140 3.676 0.399 -25.533 1.00 0.00 H -ATOM 2371 HB2 HIS A 140 5.370 0.764 -25.717 1.00 0.00 H -ATOM 2372 HD1 HIS A 140 3.058 -1.360 -27.194 1.00 0.00 H -ATOM 2373 HD2 HIS A 140 5.690 1.459 -28.900 1.00 0.00 H -ATOM 2374 HE1 HIS A 140 3.384 -1.948 -29.632 1.00 0.00 H -ATOM 2375 N TYR A 141 1.614 2.598 -26.370 1.00 46.92 N -ATOM 2376 CA TYR A 141 0.331 2.937 -26.982 1.00 47.51 C -ATOM 2377 C TYR A 141 0.231 4.426 -27.355 1.00 48.69 C -ATOM 2378 O TYR A 141 -0.195 4.734 -28.468 1.00 48.29 O -ATOM 2379 CB TYR A 141 -0.829 2.488 -26.071 1.00 47.25 C -ATOM 2380 CG TYR A 141 -2.196 2.903 -26.586 1.00 45.22 C -ATOM 2381 CD1 TYR A 141 -2.789 2.193 -27.650 1.00 47.44 C -ATOM 2382 CD2 TYR A 141 -2.844 4.035 -26.049 1.00 44.33 C -ATOM 2383 CE1 TYR A 141 -4.013 2.627 -28.192 1.00 45.28 C -ATOM 2384 CE2 TYR A 141 -4.074 4.460 -26.583 1.00 45.69 C -ATOM 2385 CZ TYR A 141 -4.648 3.769 -27.668 1.00 44.76 C -ATOM 2386 OH TYR A 141 -5.818 4.209 -28.215 1.00 44.71 O -ATOM 2387 H TYR A 141 1.592 2.308 -25.401 1.00 0.00 H -ATOM 2388 HA TYR A 141 0.259 2.364 -27.909 1.00 0.00 H -ATOM 2389 HB3 TYR A 141 -0.700 2.894 -25.068 1.00 0.00 H -ATOM 2390 HB2 TYR A 141 -0.810 1.404 -25.958 1.00 0.00 H -ATOM 2391 HD1 TYR A 141 -2.294 1.328 -28.068 1.00 0.00 H -ATOM 2392 HD2 TYR A 141 -2.394 4.587 -25.237 1.00 0.00 H -ATOM 2393 HE1 TYR A 141 -4.453 2.088 -29.018 1.00 0.00 H -ATOM 2394 HE2 TYR A 141 -4.567 5.322 -26.163 1.00 0.00 H -ATOM 2395 HH TYR A 141 -6.126 3.656 -28.938 1.00 0.00 H -ATOM 2396 N LEU A 142 0.648 5.311 -26.433 1.00 48.21 N -ATOM 2397 CA LEU A 142 0.689 6.757 -26.644 1.00 49.39 C -ATOM 2398 C LEU A 142 1.652 7.137 -27.784 1.00 48.97 C -ATOM 2399 O LEU A 142 1.233 7.854 -28.690 1.00 48.48 O -ATOM 2400 CB LEU A 142 1.046 7.475 -25.320 1.00 48.79 C -ATOM 2401 CG LEU A 142 -0.026 7.364 -24.209 1.00 48.84 C -ATOM 2402 CD1 LEU A 142 0.533 7.832 -22.846 1.00 52.40 C -ATOM 2403 CD2 LEU A 142 -1.342 8.079 -24.584 1.00 45.02 C -ATOM 2404 H LEU A 142 0.985 4.979 -25.540 1.00 0.00 H -ATOM 2405 HA LEU A 142 -0.309 7.071 -26.953 1.00 0.00 H -ATOM 2406 HB3 LEU A 142 1.225 8.533 -25.506 1.00 0.00 H -ATOM 2407 HB2 LEU A 142 1.992 7.076 -24.953 1.00 0.00 H -ATOM 2408 HG LEU A 142 -0.274 6.311 -24.095 1.00 0.00 H -ATOM 2409 HD11 LEU A 142 0.502 7.019 -22.120 1.00 0.00 H -ATOM 2410 HD12 LEU A 142 1.571 8.156 -22.919 1.00 0.00 H -ATOM 2411 HD13 LEU A 142 -0.023 8.665 -22.417 1.00 0.00 H -ATOM 2412 HD21 LEU A 142 -1.695 8.761 -23.811 1.00 0.00 H -ATOM 2413 HD22 LEU A 142 -1.239 8.665 -25.496 1.00 0.00 H -ATOM 2414 HD23 LEU A 142 -2.139 7.354 -24.753 1.00 0.00 H -ATOM 2415 N HIS A 143 2.889 6.608 -27.754 1.00 48.79 N -ATOM 2416 CA HIS A 143 3.929 6.824 -28.766 1.00 48.85 C -ATOM 2417 C HIS A 143 3.570 6.299 -30.169 1.00 48.04 C -ATOM 2418 O HIS A 143 3.927 6.952 -31.149 1.00 48.29 O -ATOM 2419 CB HIS A 143 5.264 6.213 -28.291 1.00 47.82 C -ATOM 2420 CG HIS A 143 5.973 6.947 -27.178 1.00 46.89 C -ATOM 2421 ND1 HIS A 143 7.197 6.502 -26.667 1.00 43.40 N -ATOM 2422 CD2 HIS A 143 5.620 8.110 -26.521 1.00 43.88 C -ATOM 2423 CE1 HIS A 143 7.529 7.394 -25.743 1.00 43.96 C -ATOM 2424 NE2 HIS A 143 6.633 8.372 -25.617 1.00 37.69 N -ATOM 2425 H HIS A 143 3.149 6.015 -26.974 1.00 0.00 H -ATOM 2426 HA HIS A 143 4.064 7.902 -28.875 1.00 0.00 H -ATOM 2427 HB3 HIS A 143 5.966 6.159 -29.122 1.00 0.00 H -ATOM 2428 HB2 HIS A 143 5.107 5.182 -27.970 1.00 0.00 H -ATOM 2429 HD2 HIS A 143 4.764 8.756 -26.622 1.00 0.00 H -ATOM 2430 HE1 HIS A 143 8.427 7.324 -25.149 1.00 0.00 H -ATOM 2431 HE2 HIS A 143 6.675 9.155 -24.972 1.00 0.00 H -ATOM 2432 N ALA A 144 2.846 5.170 -30.253 1.00 46.74 N -ATOM 2433 CA ALA A 144 2.334 4.606 -31.507 1.00 47.66 C -ATOM 2434 C ALA A 144 1.299 5.506 -32.210 1.00 48.93 C -ATOM 2435 O ALA A 144 1.229 5.489 -33.438 1.00 48.44 O -ATOM 2436 CB ALA A 144 1.749 3.212 -31.234 1.00 42.79 C -ATOM 2437 H ALA A 144 2.606 4.667 -29.408 1.00 0.00 H -ATOM 2438 HA ALA A 144 3.180 4.487 -32.186 1.00 0.00 H -ATOM 2439 HB1 ALA A 144 1.346 2.765 -32.144 1.00 0.00 H -ATOM 2440 HB2 ALA A 144 2.512 2.533 -30.852 1.00 0.00 H -ATOM 2441 HB3 ALA A 144 0.943 3.252 -30.501 1.00 0.00 H -ATOM 2442 N ASN A 145 0.555 6.299 -31.419 1.00 50.22 N -ATOM 2443 CA ASN A 145 -0.400 7.319 -31.867 1.00 50.60 C -ATOM 2444 C ASN A 145 0.233 8.730 -31.927 1.00 51.73 C -ATOM 2445 O ASN A 145 -0.492 9.682 -32.211 1.00 52.80 O -ATOM 2446 CB ASN A 145 -1.623 7.283 -30.916 1.00 51.28 C -ATOM 2447 CG ASN A 145 -2.511 6.053 -31.138 1.00 46.89 C -ATOM 2448 OD1 ASN A 145 -3.230 5.980 -32.131 1.00 49.17 O -ATOM 2449 ND2 ASN A 145 -2.479 5.089 -30.218 1.00 48.77 N -ATOM 2450 H ASN A 145 0.687 6.241 -30.418 1.00 0.00 H -ATOM 2451 HA ASN A 145 -0.729 7.048 -32.872 1.00 0.00 H -ATOM 2452 HB3 ASN A 145 -2.265 8.147 -31.093 1.00 0.00 H -ATOM 2453 HB2 ASN A 145 -1.311 7.352 -29.872 1.00 0.00 H -ATOM 2454 HD22 ASN A 145 -3.061 4.271 -30.324 1.00 0.00 H -ATOM 2455 HD21 ASN A 145 -1.847 5.147 -29.429 1.00 0.00 H -ATOM 2456 N TRP A 146 1.550 8.853 -31.667 1.00 53.29 N -ATOM 2457 CA TRP A 146 2.333 10.099 -31.645 1.00 53.19 C -ATOM 2458 C TRP A 146 1.907 11.127 -30.574 1.00 52.03 C -ATOM 2459 O TRP A 146 2.139 12.325 -30.739 1.00 52.58 O -ATOM 2460 CB TRP A 146 2.501 10.693 -33.066 1.00 55.91 C -ATOM 2461 CG TRP A 146 3.519 9.994 -33.912 1.00 59.21 C -ATOM 2462 CD1 TRP A 146 3.299 8.938 -34.727 1.00 63.22 C -ATOM 2463 CD2 TRP A 146 4.957 10.245 -33.956 1.00 66.54 C -ATOM 2464 NE1 TRP A 146 4.493 8.543 -35.298 1.00 67.93 N -ATOM 2465 CE2 TRP A 146 5.552 9.312 -34.857 1.00 68.26 C -ATOM 2466 CE3 TRP A 146 5.820 11.171 -33.324 1.00 70.24 C -ATOM 2467 CZ2 TRP A 146 6.934 9.303 -35.122 1.00 70.79 C -ATOM 2468 CZ3 TRP A 146 7.206 11.173 -33.582 1.00 72.99 C -ATOM 2469 CH2 TRP A 146 7.763 10.242 -34.479 1.00 73.10 C -ATOM 2470 H TRP A 146 2.075 8.015 -31.453 1.00 0.00 H -ATOM 2471 HA TRP A 146 3.330 9.812 -31.307 1.00 0.00 H -ATOM 2472 HB3 TRP A 146 2.844 11.726 -33.017 1.00 0.00 H -ATOM 2473 HB2 TRP A 146 1.550 10.731 -33.597 1.00 0.00 H -ATOM 2474 HD1 TRP A 146 2.333 8.484 -34.892 1.00 0.00 H -ATOM 2475 HE1 TRP A 146 4.553 7.777 -35.954 1.00 0.00 H -ATOM 2476 HE3 TRP A 146 5.409 11.892 -32.633 1.00 0.00 H -ATOM 2477 HZ2 TRP A 146 7.354 8.585 -35.810 1.00 0.00 H -ATOM 2478 HZ3 TRP A 146 7.844 11.892 -33.088 1.00 0.00 H -ATOM 2479 HH2 TRP A 146 8.825 10.248 -34.675 1.00 0.00 H -ATOM 2480 N VAL A 147 1.349 10.629 -29.460 1.00 51.17 N -ATOM 2481 CA VAL A 147 1.097 11.391 -28.242 1.00 49.42 C -ATOM 2482 C VAL A 147 2.299 11.188 -27.301 1.00 49.43 C -ATOM 2483 O VAL A 147 2.631 10.048 -26.982 1.00 49.50 O -ATOM 2484 CB VAL A 147 -0.196 10.899 -27.525 1.00 50.28 C -ATOM 2485 CG1 VAL A 147 -0.450 11.573 -26.158 1.00 46.10 C -ATOM 2486 CG2 VAL A 147 -1.435 11.073 -28.424 1.00 46.30 C -ATOM 2487 H VAL A 147 1.205 9.630 -29.385 1.00 0.00 H -ATOM 2488 HA VAL A 147 0.984 12.451 -28.472 1.00 0.00 H -ATOM 2489 HB VAL A 147 -0.101 9.829 -27.337 1.00 0.00 H -ATOM 2490 HG11 VAL A 147 -1.412 11.272 -25.743 1.00 0.00 H -ATOM 2491 HG12 VAL A 147 0.304 11.305 -25.418 1.00 0.00 H -ATOM 2492 HG13 VAL A 147 -0.458 12.660 -26.249 1.00 0.00 H -ATOM 2493 HG21 VAL A 147 -2.340 10.732 -27.921 1.00 0.00 H -ATOM 2494 HG22 VAL A 147 -1.581 12.118 -28.697 1.00 0.00 H -ATOM 2495 HG23 VAL A 147 -1.346 10.496 -29.345 1.00 0.00 H -ATOM 2496 N LEU A 148 2.921 12.292 -26.867 1.00 48.99 N -ATOM 2497 CA LEU A 148 3.981 12.282 -25.858 1.00 47.89 C -ATOM 2498 C LEU A 148 3.367 12.648 -24.501 1.00 47.68 C -ATOM 2499 O LEU A 148 2.463 13.487 -24.453 1.00 47.55 O -ATOM 2500 CB LEU A 148 5.080 13.297 -26.244 1.00 48.34 C -ATOM 2501 CG LEU A 148 5.748 13.049 -27.614 1.00 46.82 C -ATOM 2502 CD1 LEU A 148 6.778 14.153 -27.911 1.00 47.75 C -ATOM 2503 CD2 LEU A 148 6.376 11.645 -27.717 1.00 41.93 C -ATOM 2504 H LEU A 148 2.602 13.204 -27.164 1.00 0.00 H -ATOM 2505 HA LEU A 148 4.430 11.290 -25.773 1.00 0.00 H -ATOM 2506 HB3 LEU A 148 5.849 13.294 -25.470 1.00 0.00 H -ATOM 2507 HB2 LEU A 148 4.656 14.303 -26.246 1.00 0.00 H -ATOM 2508 HG LEU A 148 4.986 13.119 -28.392 1.00 0.00 H -ATOM 2509 HD11 LEU A 148 7.474 13.866 -28.699 1.00 0.00 H -ATOM 2510 HD12 LEU A 148 6.285 15.070 -28.236 1.00 0.00 H -ATOM 2511 HD13 LEU A 148 7.366 14.394 -27.025 1.00 0.00 H -ATOM 2512 HD21 LEU A 148 7.312 11.653 -28.270 1.00 0.00 H -ATOM 2513 HD22 LEU A 148 6.588 11.221 -26.735 1.00 0.00 H -ATOM 2514 HD23 LEU A 148 5.705 10.958 -28.234 1.00 0.00 H -ATOM 2515 N HIS A 149 3.885 12.038 -23.421 1.00 47.67 N -ATOM 2516 CA HIS A 149 3.470 12.356 -22.054 1.00 48.82 C -ATOM 2517 C HIS A 149 4.050 13.701 -21.594 1.00 48.79 C -ATOM 2518 O HIS A 149 3.293 14.544 -21.119 1.00 49.25 O -ATOM 2519 CB HIS A 149 3.845 11.212 -21.096 1.00 48.84 C -ATOM 2520 CG HIS A 149 3.106 11.268 -19.781 1.00 50.60 C -ATOM 2521 ND1 HIS A 149 3.380 12.216 -18.791 1.00 49.94 N -ATOM 2522 CD2 HIS A 149 2.071 10.470 -19.346 1.00 48.91 C -ATOM 2523 CE1 HIS A 149 2.505 11.971 -17.826 1.00 49.67 C -ATOM 2524 NE2 HIS A 149 1.700 10.948 -18.102 1.00 49.87 N -ATOM 2525 H HIS A 149 4.651 11.383 -23.526 1.00 0.00 H -ATOM 2526 HA HIS A 149 2.381 12.439 -22.056 1.00 0.00 H -ATOM 2527 HB3 HIS A 149 4.919 11.199 -20.909 1.00 0.00 H -ATOM 2528 HB2 HIS A 149 3.611 10.253 -21.561 1.00 0.00 H -ATOM 2529 HD2 HIS A 149 1.569 9.649 -19.833 1.00 0.00 H -ATOM 2530 HE1 HIS A 149 2.441 12.550 -16.919 1.00 0.00 H -ATOM 2531 HE2 HIS A 149 0.948 10.606 -17.517 1.00 0.00 H -ATOM 2532 N ARG A 150 5.370 13.880 -21.774 1.00 50.74 N -ATOM 2533 CA ARG A 150 6.131 15.110 -21.522 1.00 51.82 C -ATOM 2534 C ARG A 150 6.315 15.488 -20.032 1.00 52.77 C -ATOM 2535 O ARG A 150 7.020 16.462 -19.772 1.00 52.32 O -ATOM 2536 CB ARG A 150 5.600 16.294 -22.387 1.00 51.87 C -ATOM 2537 CG ARG A 150 5.516 15.950 -23.890 1.00 54.15 C -ATOM 2538 CD ARG A 150 5.174 17.112 -24.836 1.00 54.58 C -ATOM 2539 NE ARG A 150 3.749 17.460 -24.843 1.00 56.89 N -ATOM 2540 CZ ARG A 150 3.146 18.241 -25.758 1.00 61.38 C -ATOM 2541 NH1 ARG A 150 3.800 18.750 -26.808 1.00 63.49 N -ATOM 2542 NH2 ARG A 150 1.849 18.520 -25.625 1.00 60.00 N1+ -ATOM 2543 H ARG A 150 5.914 13.114 -22.153 1.00 0.00 H -ATOM 2544 HA ARG A 150 7.140 14.890 -21.872 1.00 0.00 H -ATOM 2545 HB3 ARG A 150 6.273 17.142 -22.267 1.00 0.00 H -ATOM 2546 HB2 ARG A 150 4.628 16.639 -22.029 1.00 0.00 H -ATOM 2547 HG3 ARG A 150 4.731 15.204 -23.998 1.00 0.00 H -ATOM 2548 HG2 ARG A 150 6.430 15.471 -24.237 1.00 0.00 H -ATOM 2549 HD3 ARG A 150 5.568 16.921 -25.834 1.00 0.00 H -ATOM 2550 HD2 ARG A 150 5.648 18.020 -24.471 1.00 0.00 H -ATOM 2551 HE ARG A 150 3.200 17.135 -24.057 1.00 0.00 H -ATOM 2552 HH12 ARG A 150 3.319 19.328 -27.481 1.00 0.00 H -ATOM 2553 HH11 ARG A 150 4.773 18.518 -26.971 1.00 0.00 H -ATOM 2554 HH22 ARG A 150 1.360 19.089 -26.298 1.00 0.00 H -ATOM 2555 HH21 ARG A 150 1.354 18.157 -24.817 1.00 0.00 H -ATOM 2556 N ASP A 151 5.738 14.724 -19.084 1.00 52.99 N -ATOM 2557 CA ASP A 151 5.782 15.013 -17.645 1.00 54.08 C -ATOM 2558 C ASP A 151 5.651 13.701 -16.834 1.00 53.44 C -ATOM 2559 O ASP A 151 4.851 13.631 -15.900 1.00 51.89 O -ATOM 2560 CB ASP A 151 4.738 16.107 -17.266 1.00 54.42 C -ATOM 2561 CG ASP A 151 4.856 16.705 -15.854 1.00 61.37 C -ATOM 2562 OD1 ASP A 151 5.909 16.527 -15.205 1.00 65.15 O -ATOM 2563 OD2 ASP A 151 3.886 17.381 -15.449 1.00 69.39 O1- -ATOM 2564 H ASP A 151 5.182 13.925 -19.358 1.00 0.00 H -ATOM 2565 HA ASP A 151 6.778 15.394 -17.413 1.00 0.00 H -ATOM 2566 HB3 ASP A 151 3.739 15.678 -17.367 1.00 0.00 H -ATOM 2567 HB2 ASP A 151 4.807 16.934 -17.972 1.00 0.00 H -ATOM 2568 N LEU A 152 6.426 12.664 -17.207 1.00 52.73 N -ATOM 2569 CA LEU A 152 6.450 11.375 -16.501 1.00 52.36 C -ATOM 2570 C LEU A 152 7.208 11.468 -15.167 1.00 50.92 C -ATOM 2571 O LEU A 152 8.308 12.018 -15.118 1.00 49.63 O -ATOM 2572 CB LEU A 152 7.062 10.280 -17.402 1.00 53.22 C -ATOM 2573 CG LEU A 152 6.026 9.558 -18.283 1.00 57.16 C -ATOM 2574 CD1 LEU A 152 6.708 8.713 -19.372 1.00 55.28 C -ATOM 2575 CD2 LEU A 152 5.017 8.733 -17.454 1.00 56.87 C -ATOM 2576 H LEU A 152 7.056 12.762 -17.992 1.00 0.00 H -ATOM 2577 HA LEU A 152 5.416 11.107 -16.274 1.00 0.00 H -ATOM 2578 HB3 LEU A 152 7.574 9.524 -16.804 1.00 0.00 H -ATOM 2579 HB2 LEU A 152 7.834 10.733 -18.024 1.00 0.00 H -ATOM 2580 HG LEU A 152 5.473 10.337 -18.802 1.00 0.00 H -ATOM 2581 HD11 LEU A 152 6.214 8.861 -20.331 1.00 0.00 H -ATOM 2582 HD12 LEU A 152 7.752 8.991 -19.501 1.00 0.00 H -ATOM 2583 HD13 LEU A 152 6.688 7.647 -19.150 1.00 0.00 H -ATOM 2584 HD21 LEU A 152 4.923 7.705 -17.804 1.00 0.00 H -ATOM 2585 HD22 LEU A 152 5.298 8.687 -16.402 1.00 0.00 H -ATOM 2586 HD23 LEU A 152 4.023 9.176 -17.503 1.00 0.00 H -ATOM 2587 N LYS A 153 6.584 10.899 -14.124 1.00 50.01 N -ATOM 2588 CA LYS A 153 7.018 10.899 -12.725 1.00 50.11 C -ATOM 2589 C LYS A 153 6.061 9.985 -11.918 1.00 48.70 C -ATOM 2590 O LYS A 153 4.932 9.782 -12.371 1.00 49.43 O -ATOM 2591 CB LYS A 153 7.062 12.352 -12.180 1.00 49.08 C -ATOM 2592 CG LYS A 153 5.710 13.097 -12.202 1.00 51.78 C -ATOM 2593 CD LYS A 153 5.874 14.618 -12.084 1.00 57.35 C -ATOM 2594 CE LYS A 153 4.545 15.367 -12.250 1.00 60.44 C -ATOM 2595 NZ LYS A 153 4.751 16.814 -12.423 1.00 62.82 N1+ -ATOM 2596 H LYS A 153 5.688 10.457 -14.278 1.00 0.00 H -ATOM 2597 HA LYS A 153 8.024 10.481 -12.725 1.00 0.00 H -ATOM 2598 HB3 LYS A 153 7.791 12.921 -12.757 1.00 0.00 H -ATOM 2599 HB2 LYS A 153 7.457 12.361 -11.166 1.00 0.00 H -ATOM 2600 HG3 LYS A 153 5.075 12.733 -11.393 1.00 0.00 H -ATOM 2601 HG2 LYS A 153 5.174 12.878 -13.126 1.00 0.00 H -ATOM 2602 HD3 LYS A 153 6.588 14.966 -12.833 1.00 0.00 H -ATOM 2603 HD2 LYS A 153 6.303 14.855 -11.110 1.00 0.00 H -ATOM 2604 HE3 LYS A 153 3.888 15.182 -11.399 1.00 0.00 H -ATOM 2605 HE2 LYS A 153 4.031 15.013 -13.141 1.00 0.00 H -ATOM 2606 HZ1 LYS A 153 5.279 16.961 -13.277 1.00 0.00 H -ATOM 2607 HZ2 LYS A 153 3.855 17.270 -12.522 1.00 0.00 H -ATOM 2608 HZ3 LYS A 153 5.246 17.198 -11.633 1.00 0.00 H -ATOM 2609 N PRO A 154 6.497 9.457 -10.745 1.00 47.39 N -ATOM 2610 CA PRO A 154 5.690 8.551 -9.893 1.00 47.77 C -ATOM 2611 C PRO A 154 4.266 9.002 -9.516 1.00 48.22 C -ATOM 2612 O PRO A 154 3.383 8.151 -9.413 1.00 49.05 O -ATOM 2613 CB PRO A 154 6.555 8.357 -8.637 1.00 47.71 C -ATOM 2614 CG PRO A 154 7.977 8.524 -9.126 1.00 45.56 C -ATOM 2615 CD PRO A 154 7.847 9.601 -10.195 1.00 46.45 C -ATOM 2616 HA PRO A 154 5.624 7.603 -10.431 1.00 0.00 H -ATOM 2617 HB3 PRO A 154 6.404 7.389 -8.160 1.00 0.00 H -ATOM 2618 HB2 PRO A 154 6.339 9.128 -7.895 1.00 0.00 H -ATOM 2619 HG3 PRO A 154 8.314 7.591 -9.578 1.00 0.00 H -ATOM 2620 HG2 PRO A 154 8.679 8.783 -8.333 1.00 0.00 H -ATOM 2621 HD2 PRO A 154 7.951 10.589 -9.749 1.00 0.00 H -ATOM 2622 HD3 PRO A 154 8.629 9.473 -10.939 1.00 0.00 H -ATOM 2623 N ALA A 155 4.056 10.318 -9.333 1.00 49.07 N -ATOM 2624 CA ALA A 155 2.754 10.909 -9.007 1.00 50.04 C -ATOM 2625 C ALA A 155 1.707 10.797 -10.131 1.00 50.73 C -ATOM 2626 O ALA A 155 0.514 10.786 -9.829 1.00 51.58 O -ATOM 2627 CB ALA A 155 2.962 12.376 -8.606 1.00 48.64 C -ATOM 2628 H ALA A 155 4.832 10.963 -9.407 1.00 0.00 H -ATOM 2629 HA ALA A 155 2.352 10.374 -8.144 1.00 0.00 H -ATOM 2630 HB1 ALA A 155 2.016 12.864 -8.370 1.00 0.00 H -ATOM 2631 HB2 ALA A 155 3.595 12.450 -7.720 1.00 0.00 H -ATOM 2632 HB3 ALA A 155 3.437 12.947 -9.405 1.00 0.00 H -ATOM 2633 N ASN A 156 2.177 10.701 -11.387 1.00 51.16 N -ATOM 2634 CA ASN A 156 1.368 10.578 -12.604 1.00 52.02 C -ATOM 2635 C ASN A 156 1.191 9.116 -13.056 1.00 51.35 C -ATOM 2636 O ASN A 156 0.398 8.885 -13.970 1.00 51.38 O -ATOM 2637 CB ASN A 156 2.013 11.461 -13.703 1.00 53.90 C -ATOM 2638 CG ASN A 156 1.755 12.966 -13.523 1.00 55.57 C -ATOM 2639 OD1 ASN A 156 1.206 13.411 -12.516 1.00 60.84 O -ATOM 2640 ND2 ASN A 156 2.138 13.768 -14.516 1.00 58.02 N -ATOM 2641 H ASN A 156 3.178 10.694 -11.531 1.00 0.00 H -ATOM 2642 HA ASN A 156 0.378 10.968 -12.373 1.00 0.00 H -ATOM 2643 HB3 ASN A 156 1.606 11.194 -14.677 1.00 0.00 H -ATOM 2644 HB2 ASN A 156 3.086 11.278 -13.773 1.00 0.00 H -ATOM 2645 HD22 ASN A 156 1.942 14.758 -14.470 1.00 0.00 H -ATOM 2646 HD21 ASN A 156 2.616 13.401 -15.327 1.00 0.00 H -ATOM 2647 N ILE A 157 1.866 8.155 -12.399 1.00 51.38 N -ATOM 2648 CA ILE A 157 1.629 6.725 -12.592 1.00 51.11 C -ATOM 2649 C ILE A 157 0.690 6.255 -11.465 1.00 49.75 C -ATOM 2650 O ILE A 157 1.153 5.939 -10.367 1.00 49.94 O -ATOM 2651 CB ILE A 157 2.941 5.882 -12.546 1.00 50.95 C -ATOM 2652 CG1 ILE A 157 4.059 6.419 -13.469 1.00 55.14 C -ATOM 2653 CG2 ILE A 157 2.667 4.390 -12.839 1.00 50.61 C -ATOM 2654 CD1 ILE A 157 3.687 6.542 -14.952 1.00 53.55 C -ATOM 2655 H ILE A 157 2.490 8.406 -11.645 1.00 0.00 H -ATOM 2656 HA ILE A 157 1.142 6.538 -13.552 1.00 0.00 H -ATOM 2657 HB ILE A 157 3.360 5.939 -11.540 1.00 0.00 H -ATOM 2658 HG13 ILE A 157 4.944 5.789 -13.374 1.00 0.00 H -ATOM 2659 HG12 ILE A 157 4.374 7.398 -13.113 1.00 0.00 H -ATOM 2660 HG21 ILE A 157 3.592 3.823 -12.907 1.00 0.00 H -ATOM 2661 HG22 ILE A 157 2.061 3.918 -12.066 1.00 0.00 H -ATOM 2662 HG23 ILE A 157 2.146 4.263 -13.786 1.00 0.00 H -ATOM 2663 HD11 ILE A 157 4.576 6.465 -15.577 1.00 0.00 H -ATOM 2664 HD12 ILE A 157 3.008 5.753 -15.262 1.00 0.00 H -ATOM 2665 HD13 ILE A 157 3.210 7.500 -15.162 1.00 0.00 H -ATOM 2666 N LEU A 158 -0.622 6.241 -11.753 1.00 48.83 N -ATOM 2667 CA LEU A 158 -1.648 5.765 -10.821 1.00 48.42 C -ATOM 2668 C LEU A 158 -1.711 4.227 -10.826 1.00 49.02 C -ATOM 2669 O LEU A 158 -1.288 3.603 -11.800 1.00 46.67 O -ATOM 2670 CB LEU A 158 -3.037 6.362 -11.153 1.00 48.20 C -ATOM 2671 CG LEU A 158 -3.103 7.839 -11.612 1.00 50.84 C -ATOM 2672 CD1 LEU A 158 -4.573 8.290 -11.739 1.00 46.64 C -ATOM 2673 CD2 LEU A 158 -2.278 8.809 -10.745 1.00 45.73 C -ATOM 2674 H LEU A 158 -0.945 6.504 -12.674 1.00 0.00 H -ATOM 2675 HA LEU A 158 -1.380 6.091 -9.818 1.00 0.00 H -ATOM 2676 HB3 LEU A 158 -3.655 6.252 -10.263 1.00 0.00 H -ATOM 2677 HB2 LEU A 158 -3.520 5.756 -11.917 1.00 0.00 H -ATOM 2678 HG LEU A 158 -2.679 7.875 -12.616 1.00 0.00 H -ATOM 2679 HD11 LEU A 158 -4.724 8.927 -12.608 1.00 0.00 H -ATOM 2680 HD12 LEU A 158 -5.254 7.444 -11.845 1.00 0.00 H -ATOM 2681 HD13 LEU A 158 -4.902 8.856 -10.869 1.00 0.00 H -ATOM 2682 HD21 LEU A 158 -2.828 9.716 -10.503 1.00 0.00 H -ATOM 2683 HD22 LEU A 158 -1.967 8.359 -9.806 1.00 0.00 H -ATOM 2684 HD23 LEU A 158 -1.376 9.123 -11.271 1.00 0.00 H -ATOM 2685 N VAL A 159 -2.255 3.650 -9.746 1.00 49.95 N -ATOM 2686 CA VAL A 159 -2.505 2.215 -9.612 1.00 50.60 C -ATOM 2687 C VAL A 159 -3.885 2.031 -8.957 1.00 51.58 C -ATOM 2688 O VAL A 159 -4.166 2.645 -7.927 1.00 52.35 O -ATOM 2689 CB VAL A 159 -1.417 1.499 -8.753 1.00 50.63 C -ATOM 2690 CG1 VAL A 159 -1.704 0.003 -8.506 1.00 50.60 C -ATOM 2691 CG2 VAL A 159 -0.007 1.644 -9.356 1.00 48.69 C -ATOM 2692 H VAL A 159 -2.581 4.224 -8.977 1.00 0.00 H -ATOM 2693 HA VAL A 159 -2.535 1.749 -10.599 1.00 0.00 H -ATOM 2694 HB VAL A 159 -1.377 1.984 -7.778 1.00 0.00 H -ATOM 2695 HG11 VAL A 159 -0.875 -0.478 -7.985 1.00 0.00 H -ATOM 2696 HG12 VAL A 159 -2.590 -0.151 -7.891 1.00 0.00 H -ATOM 2697 HG13 VAL A 159 -1.852 -0.529 -9.447 1.00 0.00 H -ATOM 2698 HG21 VAL A 159 0.735 1.112 -8.760 1.00 0.00 H -ATOM 2699 HG22 VAL A 159 0.030 1.244 -10.369 1.00 0.00 H -ATOM 2700 HG23 VAL A 159 0.312 2.686 -9.395 1.00 0.00 H -ATOM 2701 N MET A 160 -4.726 1.190 -9.575 1.00 52.73 N -ATOM 2702 CA MET A 160 -6.074 0.867 -9.106 1.00 52.71 C -ATOM 2703 C MET A 160 -6.046 -0.002 -7.835 1.00 53.51 C -ATOM 2704 O MET A 160 -5.230 -0.919 -7.738 1.00 49.86 O -ATOM 2705 CB MET A 160 -6.822 0.128 -10.232 1.00 53.40 C -ATOM 2706 CG MET A 160 -7.048 0.938 -11.520 1.00 49.52 C -ATOM 2707 SD MET A 160 -8.139 2.382 -11.398 1.00 53.85 S -ATOM 2708 CE MET A 160 -9.747 1.562 -11.252 1.00 49.55 C -ATOM 2709 H MET A 160 -4.427 0.719 -10.419 1.00 0.00 H -ATOM 2710 HA MET A 160 -6.598 1.798 -8.882 1.00 0.00 H -ATOM 2711 HB3 MET A 160 -7.781 -0.242 -9.868 1.00 0.00 H -ATOM 2712 HB2 MET A 160 -6.236 -0.753 -10.488 1.00 0.00 H -ATOM 2713 HG3 MET A 160 -7.448 0.280 -12.292 1.00 0.00 H -ATOM 2714 HG2 MET A 160 -6.093 1.294 -11.899 1.00 0.00 H -ATOM 2715 HE1 MET A 160 -10.548 2.300 -11.272 1.00 0.00 H -ATOM 2716 HE2 MET A 160 -9.898 0.869 -12.080 1.00 0.00 H -ATOM 2717 HE3 MET A 160 -9.810 1.010 -10.315 1.00 0.00 H -ATOM 2718 N GLY A 161 -6.979 0.280 -6.913 1.00 55.30 N -ATOM 2719 CA GLY A 161 -7.227 -0.506 -5.705 1.00 56.11 C -ATOM 2720 C GLY A 161 -8.238 -1.623 -6.002 1.00 56.83 C -ATOM 2721 O GLY A 161 -8.448 -1.998 -7.156 1.00 55.73 O -ATOM 2722 H GLY A 161 -7.628 1.037 -7.090 1.00 0.00 H -ATOM 2723 HA3 GLY A 161 -7.624 0.156 -4.935 1.00 0.00 H -ATOM 2724 HA2 GLY A 161 -6.306 -0.943 -5.316 1.00 0.00 H -ATOM 2725 N GLU A 162 -8.856 -2.156 -4.933 1.00 58.68 N -ATOM 2726 CA GLU A 162 -9.862 -3.227 -4.953 1.00 58.64 C -ATOM 2727 C GLU A 162 -11.044 -2.931 -5.900 1.00 58.37 C -ATOM 2728 O GLU A 162 -11.584 -1.824 -5.869 1.00 57.26 O -ATOM 2729 CB GLU A 162 -10.389 -3.455 -3.515 1.00 60.15 C -ATOM 2730 CG GLU A 162 -9.334 -3.845 -2.453 1.00 60.39 C -ATOM 2731 CD GLU A 162 -8.657 -5.203 -2.665 1.00 64.75 C -ATOM 2732 OE1 GLU A 162 -9.184 -6.016 -3.457 1.00 63.47 O -ATOM 2733 OE2 GLU A 162 -7.610 -5.422 -2.019 1.00 67.53 O1- -ATOM 2734 H GLU A 162 -8.628 -1.803 -4.015 1.00 0.00 H -ATOM 2735 HA GLU A 162 -9.361 -4.129 -5.307 1.00 0.00 H -ATOM 2736 HB3 GLU A 162 -11.170 -4.217 -3.532 1.00 0.00 H -ATOM 2737 HB2 GLU A 162 -10.887 -2.546 -3.174 1.00 0.00 H -ATOM 2738 HG3 GLU A 162 -9.814 -3.875 -1.474 1.00 0.00 H -ATOM 2739 HG2 GLU A 162 -8.564 -3.077 -2.385 1.00 0.00 H -ATOM 2740 N GLY A 163 -11.417 -3.931 -6.711 1.00 59.50 N -ATOM 2741 CA GLY A 163 -12.460 -3.818 -7.726 1.00 59.67 C -ATOM 2742 C GLY A 163 -12.075 -4.652 -8.963 1.00 60.23 C -ATOM 2743 O GLY A 163 -11.165 -5.481 -8.887 1.00 60.88 O -ATOM 2744 H GLY A 163 -10.941 -4.823 -6.656 1.00 0.00 H -ATOM 2745 HA3 GLY A 163 -12.604 -2.776 -8.019 1.00 0.00 H -ATOM 2746 HA2 GLY A 163 -13.400 -4.184 -7.314 1.00 0.00 H -ATOM 2747 N PRO A 164 -12.778 -4.461 -10.106 1.00 60.62 N -ATOM 2748 CA PRO A 164 -12.564 -5.232 -11.351 1.00 60.66 C -ATOM 2749 C PRO A 164 -11.172 -5.133 -12.004 1.00 61.03 C -ATOM 2750 O PRO A 164 -10.792 -6.065 -12.713 1.00 61.00 O -ATOM 2751 CB PRO A 164 -13.652 -4.706 -12.306 1.00 60.92 C -ATOM 2752 CG PRO A 164 -14.729 -4.137 -11.399 1.00 61.20 C -ATOM 2753 CD PRO A 164 -13.928 -3.564 -10.240 1.00 61.23 C -ATOM 2754 HA PRO A 164 -12.770 -6.278 -11.118 1.00 0.00 H -ATOM 2755 HB3 PRO A 164 -14.040 -5.481 -12.968 1.00 0.00 H -ATOM 2756 HB2 PRO A 164 -13.260 -3.905 -12.936 1.00 0.00 H -ATOM 2757 HG3 PRO A 164 -15.362 -4.948 -11.037 1.00 0.00 H -ATOM 2758 HG2 PRO A 164 -15.368 -3.403 -11.890 1.00 0.00 H -ATOM 2759 HD2 PRO A 164 -13.562 -2.565 -10.480 1.00 0.00 H -ATOM 2760 HD3 PRO A 164 -14.546 -3.496 -9.344 1.00 0.00 H -ATOM 2761 N GLU A 165 -10.452 -4.024 -11.769 1.00 60.38 N -ATOM 2762 CA GLU A 165 -9.138 -3.740 -12.349 1.00 59.00 C -ATOM 2763 C GLU A 165 -8.049 -3.695 -11.265 1.00 57.92 C -ATOM 2764 O GLU A 165 -7.178 -2.832 -11.332 1.00 56.84 O -ATOM 2765 CB GLU A 165 -9.197 -2.422 -13.154 1.00 57.81 C -ATOM 2766 CG GLU A 165 -10.200 -2.435 -14.317 1.00 57.79 C -ATOM 2767 CD GLU A 165 -10.001 -1.215 -15.212 1.00 58.53 C -ATOM 2768 OE1 GLU A 165 -9.423 -1.401 -16.306 1.00 55.07 O -ATOM 2769 OE2 GLU A 165 -10.373 -0.107 -14.770 1.00 60.38 O1- -ATOM 2770 H GLU A 165 -10.817 -3.310 -11.152 1.00 0.00 H -ATOM 2771 HA GLU A 165 -8.842 -4.534 -13.037 1.00 0.00 H -ATOM 2772 HB3 GLU A 165 -8.208 -2.198 -13.553 1.00 0.00 H -ATOM 2773 HB2 GLU A 165 -9.441 -1.597 -12.482 1.00 0.00 H -ATOM 2774 HG3 GLU A 165 -11.225 -2.441 -13.943 1.00 0.00 H -ATOM 2775 HG2 GLU A 165 -10.077 -3.341 -14.911 1.00 0.00 H -ATOM 2776 N ARG A 166 -8.111 -4.615 -10.285 1.00 57.10 N -ATOM 2777 CA ARG A 166 -7.210 -4.689 -9.130 1.00 55.45 C -ATOM 2778 C ARG A 166 -5.719 -4.696 -9.515 1.00 54.24 C -ATOM 2779 O ARG A 166 -5.297 -5.573 -10.266 1.00 56.13 O -ATOM 2780 CB ARG A 166 -7.590 -5.921 -8.287 1.00 56.05 C -ATOM 2781 CG ARG A 166 -6.889 -5.999 -6.920 1.00 57.75 C -ATOM 2782 CD ARG A 166 -7.271 -7.274 -6.161 1.00 60.60 C -ATOM 2783 NE ARG A 166 -6.885 -7.181 -4.751 1.00 61.72 N -ATOM 2784 CZ ARG A 166 -5.675 -7.396 -4.215 1.00 63.12 C -ATOM 2785 NH1 ARG A 166 -4.628 -7.811 -4.941 1.00 62.01 N -ATOM 2786 NH2 ARG A 166 -5.516 -7.181 -2.907 1.00 64.03 N1+ -ATOM 2787 H ARG A 166 -8.863 -5.289 -10.297 1.00 0.00 H -ATOM 2788 HA ARG A 166 -7.401 -3.800 -8.532 1.00 0.00 H -ATOM 2789 HB3 ARG A 166 -7.392 -6.833 -8.853 1.00 0.00 H -ATOM 2790 HB2 ARG A 166 -8.665 -5.903 -8.107 1.00 0.00 H -ATOM 2791 HG3 ARG A 166 -7.072 -5.109 -6.316 1.00 0.00 H -ATOM 2792 HG2 ARG A 166 -5.814 -6.034 -7.094 1.00 0.00 H -ATOM 2793 HD3 ARG A 166 -6.736 -8.131 -6.571 1.00 0.00 H -ATOM 2794 HD2 ARG A 166 -8.332 -7.495 -6.273 1.00 0.00 H -ATOM 2795 HE ARG A 166 -7.615 -6.822 -4.139 1.00 0.00 H -ATOM 2796 HH12 ARG A 166 -3.738 -7.969 -4.489 1.00 0.00 H -ATOM 2797 HH11 ARG A 166 -4.708 -7.965 -5.943 1.00 0.00 H -ATOM 2798 HH22 ARG A 166 -4.621 -7.361 -2.469 1.00 0.00 H -ATOM 2799 HH21 ARG A 166 -6.276 -6.766 -2.373 1.00 0.00 H -ATOM 2800 N GLY A 167 -4.976 -3.701 -9.003 1.00 51.78 N -ATOM 2801 CA GLY A 167 -3.538 -3.519 -9.206 1.00 51.04 C -ATOM 2802 C GLY A 167 -3.132 -3.136 -10.635 1.00 51.38 C -ATOM 2803 O GLY A 167 -1.940 -3.158 -10.926 1.00 51.98 O -ATOM 2804 H GLY A 167 -5.426 -3.010 -8.417 1.00 0.00 H -ATOM 2805 HA3 GLY A 167 -2.995 -4.413 -8.910 1.00 0.00 H -ATOM 2806 HA2 GLY A 167 -3.202 -2.722 -8.546 1.00 0.00 H -ATOM 2807 N ARG A 168 -4.075 -2.783 -11.525 1.00 50.97 N -ATOM 2808 CA ARG A 168 -3.774 -2.302 -12.873 1.00 50.91 C -ATOM 2809 C ARG A 168 -3.250 -0.857 -12.820 1.00 47.73 C -ATOM 2810 O ARG A 168 -3.895 -0.004 -12.212 1.00 46.35 O -ATOM 2811 CB ARG A 168 -5.038 -2.438 -13.746 1.00 50.65 C -ATOM 2812 CG ARG A 168 -4.867 -2.011 -15.217 1.00 53.92 C -ATOM 2813 CD ARG A 168 -6.058 -2.413 -16.100 1.00 57.64 C -ATOM 2814 NE ARG A 168 -6.089 -3.856 -16.370 1.00 58.41 N -ATOM 2815 CZ ARG A 168 -7.135 -4.543 -16.860 1.00 59.92 C -ATOM 2816 NH1 ARG A 168 -8.312 -3.954 -17.119 1.00 60.17 N -ATOM 2817 NH2 ARG A 168 -6.996 -5.852 -17.100 1.00 63.84 N1+ -ATOM 2818 H ARG A 168 -5.050 -2.794 -11.257 1.00 0.00 H -ATOM 2819 HA ARG A 168 -3.004 -2.946 -13.302 1.00 0.00 H -ATOM 2820 HB3 ARG A 168 -5.843 -1.844 -13.313 1.00 0.00 H -ATOM 2821 HB2 ARG A 168 -5.369 -3.477 -13.708 1.00 0.00 H -ATOM 2822 HG3 ARG A 168 -3.990 -2.544 -15.589 1.00 0.00 H -ATOM 2823 HG2 ARG A 168 -4.645 -0.951 -15.332 1.00 0.00 H -ATOM 2824 HD3 ARG A 168 -6.159 -1.806 -16.997 1.00 0.00 H -ATOM 2825 HD2 ARG A 168 -6.957 -2.236 -15.513 1.00 0.00 H -ATOM 2826 HE ARG A 168 -5.219 -4.347 -16.221 1.00 0.00 H -ATOM 2827 HH12 ARG A 168 -9.082 -4.488 -17.493 1.00 0.00 H -ATOM 2828 HH11 ARG A 168 -8.467 -2.974 -16.896 1.00 0.00 H -ATOM 2829 HH22 ARG A 168 -7.769 -6.390 -17.464 1.00 0.00 H -ATOM 2830 HH21 ARG A 168 -6.118 -6.315 -16.915 1.00 0.00 H -ATOM 2831 N VAL A 169 -2.109 -0.610 -13.480 1.00 47.38 N -ATOM 2832 CA VAL A 169 -1.540 0.726 -13.676 1.00 46.92 C -ATOM 2833 C VAL A 169 -2.437 1.560 -14.612 1.00 47.80 C -ATOM 2834 O VAL A 169 -2.951 1.010 -15.584 1.00 49.00 O -ATOM 2835 CB VAL A 169 -0.119 0.632 -14.308 1.00 47.94 C -ATOM 2836 CG1 VAL A 169 0.479 1.968 -14.802 1.00 45.01 C -ATOM 2837 CG2 VAL A 169 0.873 -0.048 -13.349 1.00 45.44 C -ATOM 2838 H VAL A 169 -1.631 -1.369 -13.949 1.00 0.00 H -ATOM 2839 HA VAL A 169 -1.470 1.212 -12.703 1.00 0.00 H -ATOM 2840 HB VAL A 169 -0.202 -0.006 -15.183 1.00 0.00 H -ATOM 2841 HG11 VAL A 169 1.520 1.849 -15.103 1.00 0.00 H -ATOM 2842 HG12 VAL A 169 -0.049 2.359 -15.672 1.00 0.00 H -ATOM 2843 HG13 VAL A 169 0.441 2.722 -14.017 1.00 0.00 H -ATOM 2844 HG21 VAL A 169 1.863 -0.136 -13.798 1.00 0.00 H -ATOM 2845 HG22 VAL A 169 0.979 0.527 -12.430 1.00 0.00 H -ATOM 2846 HG23 VAL A 169 0.551 -1.054 -13.079 1.00 0.00 H -ATOM 2847 N LYS A 170 -2.586 2.858 -14.312 1.00 49.01 N -ATOM 2848 CA LYS A 170 -3.274 3.836 -15.153 1.00 48.15 C -ATOM 2849 C LYS A 170 -2.371 5.068 -15.260 1.00 48.50 C -ATOM 2850 O LYS A 170 -2.200 5.781 -14.272 1.00 47.27 O -ATOM 2851 CB LYS A 170 -4.638 4.229 -14.540 1.00 48.65 C -ATOM 2852 CG LYS A 170 -5.648 3.089 -14.348 1.00 48.06 C -ATOM 2853 CD LYS A 170 -6.170 2.485 -15.655 1.00 47.65 C -ATOM 2854 CE LYS A 170 -7.200 1.379 -15.395 1.00 44.49 C -ATOM 2855 NZ LYS A 170 -7.674 0.794 -16.656 1.00 45.56 N1+ -ATOM 2856 H LYS A 170 -2.134 3.231 -13.486 1.00 0.00 H -ATOM 2857 HA LYS A 170 -3.432 3.443 -16.159 1.00 0.00 H -ATOM 2858 HB3 LYS A 170 -5.097 4.998 -15.163 1.00 0.00 H -ATOM 2859 HB2 LYS A 170 -4.485 4.688 -13.566 1.00 0.00 H -ATOM 2860 HG3 LYS A 170 -6.493 3.471 -13.773 1.00 0.00 H -ATOM 2861 HG2 LYS A 170 -5.202 2.306 -13.737 1.00 0.00 H -ATOM 2862 HD3 LYS A 170 -5.339 2.084 -16.232 1.00 0.00 H -ATOM 2863 HD2 LYS A 170 -6.617 3.269 -16.268 1.00 0.00 H -ATOM 2864 HE3 LYS A 170 -8.056 1.773 -14.846 1.00 0.00 H -ATOM 2865 HE2 LYS A 170 -6.763 0.587 -14.787 1.00 0.00 H -ATOM 2866 HZ1 LYS A 170 -6.889 0.398 -17.157 1.00 0.00 H -ATOM 2867 HZ2 LYS A 170 -8.360 0.068 -16.465 1.00 0.00 H -ATOM 2868 HZ3 LYS A 170 -8.099 1.507 -17.235 1.00 0.00 H -ATOM 2869 N ILE A 171 -1.810 5.305 -16.454 1.00 45.94 N -ATOM 2870 CA ILE A 171 -0.998 6.488 -16.734 1.00 44.87 C -ATOM 2871 C ILE A 171 -1.927 7.693 -16.979 1.00 45.90 C -ATOM 2872 O ILE A 171 -2.810 7.614 -17.835 1.00 45.78 O -ATOM 2873 CB ILE A 171 -0.068 6.265 -17.959 1.00 46.09 C -ATOM 2874 CG1 ILE A 171 0.909 5.101 -17.674 1.00 45.88 C -ATOM 2875 CG2 ILE A 171 0.719 7.530 -18.359 1.00 37.44 C -ATOM 2876 CD1 ILE A 171 1.781 4.695 -18.865 1.00 50.99 C -ATOM 2877 H ILE A 171 -1.962 4.673 -17.228 1.00 0.00 H -ATOM 2878 HA ILE A 171 -0.366 6.698 -15.868 1.00 0.00 H -ATOM 2879 HB ILE A 171 -0.686 5.980 -18.812 1.00 0.00 H -ATOM 2880 HG13 ILE A 171 0.373 4.216 -17.333 1.00 0.00 H -ATOM 2881 HG12 ILE A 171 1.554 5.380 -16.844 1.00 0.00 H -ATOM 2882 HG21 ILE A 171 1.386 7.342 -19.199 1.00 0.00 H -ATOM 2883 HG22 ILE A 171 0.058 8.337 -18.671 1.00 0.00 H -ATOM 2884 HG23 ILE A 171 1.327 7.896 -17.531 1.00 0.00 H -ATOM 2885 HD11 ILE A 171 1.875 3.612 -18.926 1.00 0.00 H -ATOM 2886 HD12 ILE A 171 1.374 5.044 -19.814 1.00 0.00 H -ATOM 2887 HD13 ILE A 171 2.780 5.109 -18.747 1.00 0.00 H -ATOM 2888 N ALA A 172 -1.720 8.761 -16.195 1.00 46.66 N -ATOM 2889 CA ALA A 172 -2.593 9.931 -16.143 1.00 47.96 C -ATOM 2890 C ALA A 172 -1.793 11.235 -16.159 1.00 48.52 C -ATOM 2891 O ALA A 172 -0.585 11.228 -15.922 1.00 48.10 O -ATOM 2892 CB ALA A 172 -3.441 9.839 -14.867 1.00 48.16 C -ATOM 2893 H ALA A 172 -0.960 8.756 -15.526 1.00 0.00 H -ATOM 2894 HA ALA A 172 -3.254 9.947 -17.012 1.00 0.00 H -ATOM 2895 HB1 ALA A 172 -4.171 10.647 -14.809 1.00 0.00 H -ATOM 2896 HB2 ALA A 172 -3.993 8.899 -14.837 1.00 0.00 H -ATOM 2897 HB3 ALA A 172 -2.820 9.891 -13.971 1.00 0.00 H -ATOM 2898 N ASP A 173 -2.518 12.333 -16.435 1.00 50.86 N -ATOM 2899 CA ASP A 173 -2.055 13.723 -16.439 1.00 53.92 C -ATOM 2900 C ASP A 173 -0.881 13.935 -17.419 1.00 55.30 C -ATOM 2901 O ASP A 173 0.181 14.431 -17.038 1.00 55.90 O -ATOM 2902 CB ASP A 173 -1.781 14.242 -15.003 1.00 55.29 C -ATOM 2903 CG ASP A 173 -1.710 15.769 -14.852 1.00 60.75 C -ATOM 2904 OD1 ASP A 173 -2.417 16.468 -15.613 1.00 71.98 O -ATOM 2905 OD2 ASP A 173 -1.045 16.204 -13.887 1.00 67.50 O1- -ATOM 2906 H ASP A 173 -3.504 12.217 -16.616 1.00 0.00 H -ATOM 2907 HA ASP A 173 -2.893 14.288 -16.849 1.00 0.00 H -ATOM 2908 HB3 ASP A 173 -0.846 13.814 -14.643 1.00 0.00 H -ATOM 2909 HB2 ASP A 173 -2.572 13.886 -14.344 1.00 0.00 H -ATOM 2910 N MET A 174 -1.118 13.547 -18.683 1.00 55.71 N -ATOM 2911 CA MET A 174 -0.275 13.873 -19.831 1.00 57.26 C -ATOM 2912 C MET A 174 -0.251 15.400 -20.026 1.00 58.77 C -ATOM 2913 O MET A 174 -1.301 16.038 -19.918 1.00 59.05 O -ATOM 2914 CB MET A 174 -0.840 13.197 -21.104 1.00 57.61 C -ATOM 2915 CG MET A 174 -0.662 11.670 -21.225 1.00 57.30 C -ATOM 2916 SD MET A 174 -1.458 10.593 -19.992 1.00 60.56 S -ATOM 2917 CE MET A 174 -3.206 10.806 -20.413 1.00 57.19 C -ATOM 2918 H MET A 174 -2.000 13.107 -18.901 1.00 0.00 H -ATOM 2919 HA MET A 174 0.741 13.517 -19.649 1.00 0.00 H -ATOM 2920 HB3 MET A 174 -0.372 13.644 -21.982 1.00 0.00 H -ATOM 2921 HB2 MET A 174 -1.896 13.436 -21.191 1.00 0.00 H -ATOM 2922 HG3 MET A 174 0.401 11.443 -21.225 1.00 0.00 H -ATOM 2923 HG2 MET A 174 -1.021 11.355 -22.205 1.00 0.00 H -ATOM 2924 HE1 MET A 174 -3.820 10.154 -19.791 1.00 0.00 H -ATOM 2925 HE2 MET A 174 -3.518 11.835 -20.241 1.00 0.00 H -ATOM 2926 HE3 MET A 174 -3.383 10.550 -21.458 1.00 0.00 H -ATOM 2927 N GLY A 175 0.933 15.951 -20.331 1.00 60.83 N -ATOM 2928 CA GLY A 175 1.119 17.360 -20.664 1.00 61.58 C -ATOM 2929 C GLY A 175 0.625 17.561 -22.097 1.00 62.35 C -ATOM 2930 O GLY A 175 1.415 17.459 -23.032 1.00 62.54 O -ATOM 2931 H GLY A 175 1.751 15.358 -20.411 1.00 0.00 H -ATOM 2932 HA3 GLY A 175 2.179 17.605 -20.600 1.00 0.00 H -ATOM 2933 HA2 GLY A 175 0.587 18.011 -19.966 1.00 0.00 H -ATOM 2934 N PHE A 176 -0.690 17.788 -22.254 1.00 63.42 N -ATOM 2935 CA PHE A 176 -1.398 17.809 -23.533 1.00 64.95 C -ATOM 2936 C PHE A 176 -1.150 19.048 -24.405 1.00 65.43 C -ATOM 2937 O PHE A 176 -1.326 18.945 -25.619 1.00 67.66 O -ATOM 2938 CB PHE A 176 -2.906 17.585 -23.297 1.00 64.87 C -ATOM 2939 CG PHE A 176 -3.308 16.145 -23.027 1.00 66.11 C -ATOM 2940 CD1 PHE A 176 -3.099 15.160 -24.014 1.00 65.81 C -ATOM 2941 CD2 PHE A 176 -3.926 15.777 -21.813 1.00 66.14 C -ATOM 2942 CE1 PHE A 176 -3.537 13.860 -23.808 1.00 68.02 C -ATOM 2943 CE2 PHE A 176 -4.371 14.473 -21.631 1.00 66.97 C -ATOM 2944 CZ PHE A 176 -4.187 13.524 -22.630 1.00 66.46 C -ATOM 2945 H PHE A 176 -1.276 17.812 -21.430 1.00 0.00 H -ATOM 2946 HA PHE A 176 -1.020 16.972 -24.122 1.00 0.00 H -ATOM 2947 HB3 PHE A 176 -3.482 17.909 -24.166 1.00 0.00 H -ATOM 2948 HB2 PHE A 176 -3.248 18.214 -22.474 1.00 0.00 H -ATOM 2949 HD1 PHE A 176 -2.609 15.423 -24.937 1.00 0.00 H -ATOM 2950 HD2 PHE A 176 -4.087 16.509 -21.035 1.00 0.00 H -ATOM 2951 HE1 PHE A 176 -3.385 13.111 -24.572 1.00 0.00 H -ATOM 2952 HE2 PHE A 176 -4.864 14.198 -20.711 1.00 0.00 H -ATOM 2953 HZ PHE A 176 -4.538 12.514 -22.483 1.00 0.00 H -ATOM 2954 N ALA A 177 -0.712 20.164 -23.801 1.00 65.43 N -ATOM 2955 CA ALA A 177 -0.376 21.399 -24.502 1.00 66.24 C -ATOM 2956 C ALA A 177 0.961 21.943 -24.004 1.00 66.19 C -ATOM 2957 O ALA A 177 1.100 22.241 -22.820 1.00 66.90 O -ATOM 2958 CB ALA A 177 -1.486 22.430 -24.285 1.00 65.29 C -ATOM 2959 H ALA A 177 -0.569 20.169 -22.801 1.00 0.00 H -ATOM 2960 HA ALA A 177 -0.291 21.221 -25.577 1.00 0.00 H -ATOM 2961 HB1 ALA A 177 -1.195 23.413 -24.653 1.00 0.00 H -ATOM 2962 HB2 ALA A 177 -2.390 22.136 -24.816 1.00 0.00 H -ATOM 2963 HB3 ALA A 177 -1.723 22.535 -23.227 1.00 0.00 H -ATOM 2964 N ARG A 178 1.898 22.095 -24.947 1.00 66.17 N -ATOM 2965 CA ARG A 178 3.155 22.816 -24.791 1.00 66.46 C -ATOM 2966 C ARG A 178 3.323 23.631 -26.079 1.00 66.92 C -ATOM 2967 O ARG A 178 3.223 23.052 -27.164 1.00 66.75 O -ATOM 2968 CB ARG A 178 4.329 21.829 -24.594 1.00 66.09 C -ATOM 2969 CG ARG A 178 4.246 20.928 -23.344 1.00 66.20 C -ATOM 2970 CD ARG A 178 4.541 21.658 -22.023 1.00 66.31 C -ATOM 2971 NE ARG A 178 4.417 20.770 -20.857 1.00 67.71 N -ATOM 2972 CZ ARG A 178 3.329 20.568 -20.094 1.00 69.20 C -ATOM 2973 NH1 ARG A 178 2.180 21.216 -20.312 1.00 66.70 N -ATOM 2974 NH2 ARG A 178 3.403 19.702 -19.075 1.00 65.42 N1+ -ATOM 2975 H ARG A 178 1.685 21.827 -25.897 1.00 0.00 H -ATOM 2976 HA ARG A 178 3.099 23.501 -23.943 1.00 0.00 H -ATOM 2977 HB3 ARG A 178 5.268 22.384 -24.566 1.00 0.00 H -ATOM 2978 HB2 ARG A 178 4.399 21.181 -25.469 1.00 0.00 H -ATOM 2979 HG3 ARG A 178 5.052 20.208 -23.475 1.00 0.00 H -ATOM 2980 HG2 ARG A 178 3.340 20.323 -23.292 1.00 0.00 H -ATOM 2981 HD3 ARG A 178 4.054 22.626 -21.917 1.00 0.00 H -ATOM 2982 HD2 ARG A 178 5.610 21.874 -22.029 1.00 0.00 H -ATOM 2983 HE ARG A 178 5.251 20.245 -20.618 1.00 0.00 H -ATOM 2984 HH12 ARG A 178 1.385 21.077 -19.706 1.00 0.00 H -ATOM 2985 HH11 ARG A 178 2.130 21.941 -21.021 1.00 0.00 H -ATOM 2986 HH22 ARG A 178 2.615 19.549 -18.464 1.00 0.00 H -ATOM 2987 HH21 ARG A 178 4.279 19.233 -18.880 1.00 0.00 H -ATOM 2988 N LEU A 179 3.553 24.950 -25.942 1.00 67.10 N -ATOM 2989 CA LEU A 179 3.685 25.902 -27.053 1.00 67.55 C -ATOM 2990 C LEU A 179 4.828 25.508 -28.002 1.00 66.64 C -ATOM 2991 O LEU A 179 5.981 25.480 -27.575 1.00 65.02 O -ATOM 2992 CB LEU A 179 3.929 27.327 -26.501 1.00 68.92 C -ATOM 2993 CG LEU A 179 2.733 27.983 -25.776 1.00 71.31 C -ATOM 2994 CD1 LEU A 179 3.178 29.255 -25.019 1.00 72.57 C -ATOM 2995 CD2 LEU A 179 1.547 28.255 -26.727 1.00 73.82 C -ATOM 2996 H LEU A 179 3.620 25.347 -25.015 1.00 0.00 H -ATOM 2997 HA LEU A 179 2.750 25.886 -27.613 1.00 0.00 H -ATOM 2998 HB3 LEU A 179 4.240 27.990 -27.310 1.00 0.00 H -ATOM 2999 HB2 LEU A 179 4.776 27.280 -25.817 1.00 0.00 H -ATOM 3000 HG LEU A 179 2.385 27.279 -25.018 1.00 0.00 H -ATOM 3001 HD11 LEU A 179 2.641 30.152 -25.326 1.00 0.00 H -ATOM 3002 HD12 LEU A 179 3.006 29.139 -23.951 1.00 0.00 H -ATOM 3003 HD13 LEU A 179 4.240 29.464 -25.150 1.00 0.00 H -ATOM 3004 HD21 LEU A 179 0.667 27.703 -26.402 1.00 0.00 H -ATOM 3005 HD22 LEU A 179 1.260 29.306 -26.764 1.00 0.00 H -ATOM 3006 HD23 LEU A 179 1.760 27.957 -27.754 1.00 0.00 H -ATOM 3007 N PHE A 180 4.472 25.193 -29.261 1.00 66.60 N -ATOM 3008 CA PHE A 180 5.367 24.766 -30.348 1.00 66.57 C -ATOM 3009 C PHE A 180 6.096 23.428 -30.073 1.00 66.48 C -ATOM 3010 O PHE A 180 7.147 23.190 -30.667 1.00 65.55 O -ATOM 3011 CB PHE A 180 6.365 25.895 -30.722 1.00 66.54 C -ATOM 3012 CG PHE A 180 5.728 27.229 -31.071 1.00 65.90 C -ATOM 3013 CD1 PHE A 180 5.105 27.414 -32.323 1.00 64.53 C -ATOM 3014 CD2 PHE A 180 5.619 28.243 -30.094 1.00 66.09 C -ATOM 3015 CE1 PHE A 180 4.445 28.604 -32.600 1.00 65.67 C -ATOM 3016 CE2 PHE A 180 4.954 29.425 -30.390 1.00 66.52 C -ATOM 3017 CZ PHE A 180 4.375 29.606 -31.639 1.00 65.97 C -ATOM 3018 H PHE A 180 3.495 25.247 -29.511 1.00 0.00 H -ATOM 3019 HA PHE A 180 4.727 24.585 -31.212 1.00 0.00 H -ATOM 3020 HB3 PHE A 180 6.960 25.588 -31.583 1.00 0.00 H -ATOM 3021 HB2 PHE A 180 7.082 26.056 -29.916 1.00 0.00 H -ATOM 3022 HD1 PHE A 180 5.139 26.633 -33.068 1.00 0.00 H -ATOM 3023 HD2 PHE A 180 6.053 28.104 -29.114 1.00 0.00 H -ATOM 3024 HE1 PHE A 180 3.978 28.749 -33.563 1.00 0.00 H -ATOM 3025 HE2 PHE A 180 4.880 30.202 -29.644 1.00 0.00 H -ATOM 3026 HZ PHE A 180 3.857 30.527 -31.862 1.00 0.00 H -ATOM 3027 N ASN A 181 5.552 22.592 -29.163 1.00 66.62 N -ATOM 3028 CA ASN A 181 6.161 21.359 -28.634 1.00 67.29 C -ATOM 3029 C ASN A 181 7.472 21.640 -27.857 1.00 67.84 C -ATOM 3030 O ASN A 181 8.335 20.769 -27.813 1.00 66.56 O -ATOM 3031 CB ASN A 181 6.338 20.307 -29.777 1.00 67.23 C -ATOM 3032 CG ASN A 181 6.623 18.863 -29.330 1.00 68.07 C -ATOM 3033 OD1 ASN A 181 6.214 18.436 -28.254 1.00 70.81 O -ATOM 3034 ND2 ASN A 181 7.346 18.104 -30.156 1.00 65.22 N -ATOM 3035 H ASN A 181 4.684 22.864 -28.720 1.00 0.00 H -ATOM 3036 HA ASN A 181 5.479 20.956 -27.885 1.00 0.00 H -ATOM 3037 HB3 ASN A 181 7.124 20.622 -30.466 1.00 0.00 H -ATOM 3038 HB2 ASN A 181 5.421 20.264 -30.364 1.00 0.00 H -ATOM 3039 HD22 ASN A 181 7.591 17.160 -29.893 1.00 0.00 H -ATOM 3040 HD21 ASN A 181 7.675 18.471 -31.038 1.00 0.00 H -ATOM 3041 N SER A 182 7.626 22.848 -27.284 1.00 69.54 N -ATOM 3042 CA SER A 182 8.902 23.332 -26.756 1.00 71.29 C -ATOM 3043 C SER A 182 8.930 23.288 -25.212 1.00 72.37 C -ATOM 3044 O SER A 182 8.072 23.917 -24.590 1.00 73.45 O -ATOM 3045 CB SER A 182 9.113 24.770 -27.269 1.00 71.95 C -ATOM 3046 OG SER A 182 10.415 25.224 -26.958 1.00 72.00 O -ATOM 3047 H SER A 182 6.878 23.527 -27.328 1.00 0.00 H -ATOM 3048 HA SER A 182 9.702 22.748 -27.197 1.00 0.00 H -ATOM 3049 HB3 SER A 182 8.394 25.456 -26.827 1.00 0.00 H -ATOM 3050 HB2 SER A 182 8.983 24.815 -28.351 1.00 0.00 H -ATOM 3051 HG SER A 182 11.040 24.739 -27.506 1.00 0.00 H -ATOM 3052 N PRO A 183 9.941 22.606 -24.614 1.00 73.79 N -ATOM 3053 CA PRO A 183 10.259 22.722 -23.174 1.00 74.17 C -ATOM 3054 C PRO A 183 10.714 24.118 -22.700 1.00 74.92 C -ATOM 3055 O PRO A 183 10.694 24.367 -21.495 1.00 73.52 O -ATOM 3056 CB PRO A 183 11.388 21.695 -22.947 1.00 73.83 C -ATOM 3057 CG PRO A 183 11.391 20.791 -24.164 1.00 74.30 C -ATOM 3058 CD PRO A 183 10.866 21.685 -25.270 1.00 74.07 C -ATOM 3059 HA PRO A 183 9.373 22.433 -22.610 1.00 0.00 H -ATOM 3060 HB3 PRO A 183 11.264 21.133 -22.021 1.00 0.00 H -ATOM 3061 HB2 PRO A 183 12.355 22.195 -22.894 1.00 0.00 H -ATOM 3062 HG3 PRO A 183 10.702 19.963 -24.006 1.00 0.00 H -ATOM 3063 HG2 PRO A 183 12.368 20.368 -24.395 1.00 0.00 H -ATOM 3064 HD2 PRO A 183 11.676 22.260 -25.719 1.00 0.00 H -ATOM 3065 HD3 PRO A 183 10.390 21.072 -26.031 1.00 0.00 H -ATOM 3066 N LEU A 184 11.135 24.982 -23.640 1.00 76.31 N -ATOM 3067 CA LEU A 184 11.650 26.329 -23.384 1.00 77.55 C -ATOM 3068 C LEU A 184 10.546 27.356 -23.062 1.00 78.68 C -ATOM 3069 O LEU A 184 10.874 28.456 -22.617 1.00 78.54 O -ATOM 3070 CB LEU A 184 12.459 26.810 -24.614 1.00 77.00 C -ATOM 3071 CG LEU A 184 13.526 25.826 -25.153 1.00 77.09 C -ATOM 3072 CD1 LEU A 184 14.232 26.412 -26.393 1.00 79.15 C -ATOM 3073 CD2 LEU A 184 14.527 25.404 -24.063 1.00 76.62 C -ATOM 3074 H LEU A 184 11.120 24.701 -24.611 1.00 0.00 H -ATOM 3075 HA LEU A 184 12.316 26.283 -22.520 1.00 0.00 H -ATOM 3076 HB3 LEU A 184 12.947 27.754 -24.365 1.00 0.00 H -ATOM 3077 HB2 LEU A 184 11.768 27.043 -25.426 1.00 0.00 H -ATOM 3078 HG LEU A 184 13.022 24.919 -25.489 1.00 0.00 H -ATOM 3079 HD11 LEU A 184 15.318 26.409 -26.302 1.00 0.00 H -ATOM 3080 HD12 LEU A 184 13.980 25.844 -27.288 1.00 0.00 H -ATOM 3081 HD13 LEU A 184 13.934 27.444 -26.583 1.00 0.00 H -ATOM 3082 HD21 LEU A 184 15.504 25.143 -24.470 1.00 0.00 H -ATOM 3083 HD22 LEU A 184 14.674 26.194 -23.326 1.00 0.00 H -ATOM 3084 HD23 LEU A 184 14.158 24.528 -23.532 1.00 0.00 H -ATOM 3085 N LYS A 185 9.277 26.997 -23.318 1.00 80.41 N -ATOM 3086 CA LYS A 185 8.118 27.876 -23.226 1.00 81.09 C -ATOM 3087 C LYS A 185 7.268 27.533 -21.986 1.00 82.06 C -ATOM 3088 O LYS A 185 6.535 26.543 -22.024 1.00 82.62 O -ATOM 3089 CB LYS A 185 7.269 27.681 -24.505 1.00 80.83 C -ATOM 3090 CG LYS A 185 7.931 28.128 -25.821 1.00 79.87 C -ATOM 3091 CD LYS A 185 8.168 29.641 -25.924 0.00 79.84 C -ATOM 3092 CE LYS A 185 8.675 30.052 -27.312 0.00 79.77 C -ATOM 3093 NZ LYS A 185 8.915 31.503 -27.383 0.00 79.79 N1+ -ATOM 3094 H LYS A 185 9.090 26.064 -23.657 1.00 0.00 H -ATOM 3095 HA LYS A 185 8.420 28.921 -23.195 1.00 0.00 H -ATOM 3096 HB3 LYS A 185 6.333 28.231 -24.395 1.00 0.00 H -ATOM 3097 HB2 LYS A 185 6.988 26.631 -24.607 1.00 0.00 H -ATOM 3098 HG3 LYS A 185 7.297 27.811 -26.650 1.00 0.00 H -ATOM 3099 HG2 LYS A 185 8.879 27.606 -25.955 1.00 0.00 H -ATOM 3100 HD3 LYS A 185 8.897 29.948 -25.175 1.00 0.00 H -ATOM 3101 HD2 LYS A 185 7.242 30.170 -25.696 1.00 0.00 H -ATOM 3102 HE3 LYS A 185 7.948 29.779 -28.078 1.00 0.00 H -ATOM 3103 HE2 LYS A 185 9.604 29.531 -27.545 1.00 0.00 H -ATOM 3104 HZ1 LYS A 185 9.611 31.764 -26.699 1.00 0.00 H -ATOM 3105 HZ2 LYS A 185 9.246 31.746 -28.306 1.00 0.00 H -ATOM 3106 HZ3 LYS A 185 8.055 31.998 -27.193 1.00 0.00 H -ATOM 3107 N PRO A 186 7.285 28.406 -20.952 1.00 11.82 N -ATOM 3108 CA PRO A 186 6.095 28.637 -20.117 1.00 12.72 C -ATOM 3109 C PRO A 186 5.080 29.492 -20.915 1.00 14.25 C -ATOM 3110 O PRO A 186 4.460 28.953 -21.830 1.00 13.87 O -ATOM 3111 CD PRO A 186 8.413 29.246 -20.536 1.00 0.00 C -ATOM 3112 CB PRO A 186 6.691 29.288 -18.855 1.00 0.00 C -ATOM 3113 CG PRO A 186 7.904 30.066 -19.350 1.00 0.00 C -ATOM 3114 HD3 PRO A 186 9.230 28.594 -20.223 1.00 0.00 H -ATOM 3115 HD2 PRO A 186 8.787 29.905 -21.318 1.00 0.00 H -ATOM 3116 HB2 PRO A 186 5.989 29.905 -18.293 1.00 0.00 H -ATOM 3117 HB3 PRO A 186 7.023 28.497 -18.180 1.00 0.00 H -ATOM 3118 HG3 PRO A 186 8.660 30.218 -18.579 1.00 0.00 H -ATOM 3119 HG2 PRO A 186 7.590 31.050 -19.696 1.00 0.00 H -ATOM 3120 HA PRO A 186 5.608 27.700 -19.842 1.00 0.00 H -ATOM 3121 N LEU A 187 4.969 30.798 -20.605 1.00 15.64 N -ATOM 3122 CA LEU A 187 4.312 31.857 -21.399 1.00 17.67 C -ATOM 3123 C LEU A 187 2.804 31.655 -21.691 1.00 17.39 C -ATOM 3124 O LEU A 187 2.253 32.341 -22.552 1.00 18.55 O -ATOM 3125 CB LEU A 187 5.123 32.134 -22.696 1.00 0.00 C -ATOM 3126 CG LEU A 187 6.614 32.489 -22.476 1.00 0.00 C -ATOM 3127 CD1 LEU A 187 7.355 32.639 -23.821 1.00 0.00 C -ATOM 3128 CD2 LEU A 187 6.805 33.724 -21.569 1.00 0.00 C -ATOM 3129 HB2 LEU A 187 5.058 31.260 -23.346 1.00 0.00 H -ATOM 3130 HB3 LEU A 187 4.659 32.950 -23.251 1.00 0.00 H -ATOM 3131 HG LEU A 187 7.084 31.644 -21.974 1.00 0.00 H -ATOM 3132 HD11 LEU A 187 8.235 31.996 -23.848 1.00 0.00 H -ATOM 3133 HD12 LEU A 187 6.725 32.360 -24.665 1.00 0.00 H -ATOM 3134 HD13 LEU A 187 7.691 33.659 -24.005 1.00 0.00 H -ATOM 3135 HD21 LEU A 187 7.614 34.371 -21.907 1.00 0.00 H -ATOM 3136 HD22 LEU A 187 5.905 34.338 -21.522 1.00 0.00 H -ATOM 3137 HD23 LEU A 187 7.048 33.420 -20.551 1.00 0.00 H -ATOM 3138 H LEU A 187 5.494 31.136 -19.811 1.00 0.00 H -ATOM 3139 HA LEU A 187 4.348 32.749 -20.775 1.00 0.00 H -ATOM 3140 N ALA A 188 2.172 30.737 -20.950 1.00 16.48 N -ATOM 3141 CA ALA A 188 0.773 30.322 -21.016 1.00 16.65 C -ATOM 3142 C ALA A 188 0.584 29.295 -19.897 1.00 17.19 C -ATOM 3143 O ALA A 188 -0.231 29.511 -19.001 1.00 16.97 O -ATOM 3144 CB ALA A 188 0.406 29.729 -22.392 1.00 0.00 C -ATOM 3145 HB1 ALA A 188 0.491 30.469 -23.187 1.00 0.00 H -ATOM 3146 HB2 ALA A 188 1.048 28.887 -22.653 1.00 0.00 H -ATOM 3147 HB3 ALA A 188 -0.624 29.369 -22.399 1.00 0.00 H -ATOM 3148 H ALA A 188 2.720 30.234 -20.265 1.00 0.00 H -ATOM 3149 HA ALA A 188 0.142 31.188 -20.811 1.00 0.00 H -ATOM 3150 N ASP A 189 1.436 28.254 -19.930 1.00 17.55 N -ATOM 3151 CA ASP A 189 1.738 27.341 -18.828 1.00 19.53 C -ATOM 3152 C ASP A 189 2.435 28.139 -17.706 1.00 18.26 C -ATOM 3153 O ASP A 189 3.383 28.872 -17.995 1.00 18.30 O -ATOM 3154 CB ASP A 189 2.606 26.120 -19.243 1.00 0.00 C -ATOM 3155 CG ASP A 189 2.299 25.438 -20.590 1.00 0.00 C -ATOM 3156 OD1 ASP A 189 2.331 24.189 -20.599 1.00 0.00 O -ATOM 3157 OD2 ASP A 189 2.149 26.147 -21.611 1.00 0.00 O1- -ATOM 3158 HB2 ASP A 189 3.663 26.386 -19.253 1.00 0.00 H -ATOM 3159 HB3 ASP A 189 2.493 25.366 -18.463 1.00 0.00 H -ATOM 3160 H ASP A 189 2.023 28.129 -20.745 1.00 0.00 H -ATOM 3161 HA ASP A 189 0.786 26.964 -18.449 1.00 0.00 H -ATOM 3162 N LEU A 190 1.915 28.029 -16.473 1.00 18.16 N -ATOM 3163 CA LEU A 190 2.165 28.994 -15.395 1.00 16.86 C -ATOM 3164 C LEU A 190 3.000 28.403 -14.238 1.00 17.11 C -ATOM 3165 O LEU A 190 2.745 28.710 -13.073 1.00 18.09 O -ATOM 3166 CB LEU A 190 0.795 29.574 -14.956 1.00 0.00 C -ATOM 3167 CG LEU A 190 0.845 30.981 -14.315 1.00 0.00 C -ATOM 3168 CD1 LEU A 190 1.358 32.052 -15.304 1.00 0.00 C -ATOM 3169 CD2 LEU A 190 -0.524 31.357 -13.706 1.00 0.00 C -ATOM 3170 HB2 LEU A 190 0.132 29.636 -15.822 1.00 0.00 H -ATOM 3171 HB3 LEU A 190 0.313 28.867 -14.278 1.00 0.00 H -ATOM 3172 HG LEU A 190 1.549 30.949 -13.484 1.00 0.00 H -ATOM 3173 HD11 LEU A 190 0.741 32.950 -15.316 1.00 0.00 H -ATOM 3174 HD12 LEU A 190 2.367 32.367 -15.037 1.00 0.00 H -ATOM 3175 HD13 LEU A 190 1.395 31.680 -16.328 1.00 0.00 H -ATOM 3176 HD21 LEU A 190 -0.997 32.198 -14.213 1.00 0.00 H -ATOM 3177 HD22 LEU A 190 -1.233 30.530 -13.748 1.00 0.00 H -ATOM 3178 HD23 LEU A 190 -0.416 31.631 -12.657 1.00 0.00 H -ATOM 3179 H LEU A 190 1.165 27.373 -16.308 1.00 0.00 H -ATOM 3180 HA LEU A 190 2.768 29.815 -15.784 1.00 0.00 H -ATOM 3181 N ASP A 191 4.005 27.585 -14.583 1.00 16.91 N -ATOM 3182 CA ASP A 191 4.973 26.982 -13.658 1.00 15.94 C -ATOM 3183 C ASP A 191 6.237 26.624 -14.500 1.00 17.65 C -ATOM 3184 O ASP A 191 6.231 26.894 -15.705 1.00 18.83 O -ATOM 3185 CB ASP A 191 4.323 25.809 -12.858 1.00 0.00 C -ATOM 3186 CG ASP A 191 4.171 24.484 -13.610 1.00 0.00 C -ATOM 3187 OD1 ASP A 191 4.881 23.533 -13.218 1.00 0.00 O -ATOM 3188 OD2 ASP A 191 3.347 24.437 -14.548 1.00 0.00 O1- -ATOM 3189 HB2 ASP A 191 4.780 25.650 -11.886 1.00 0.00 H -ATOM 3190 HB3 ASP A 191 3.312 26.088 -12.561 1.00 0.00 H -ATOM 3191 H ASP A 191 4.163 27.381 -15.561 1.00 0.00 H -ATOM 3192 HA ASP A 191 5.286 27.748 -12.948 1.00 0.00 H -ATOM 3193 N PRO A 192 7.295 25.987 -13.928 1.00 16.20 N -ATOM 3194 CA PRO A 192 8.411 25.464 -14.751 1.00 17.24 C -ATOM 3195 C PRO A 192 8.073 24.239 -15.636 1.00 16.91 C -ATOM 3196 O PRO A 192 8.953 23.800 -16.369 1.00 18.66 O -ATOM 3197 CD PRO A 192 7.596 25.833 -12.500 1.00 0.00 C -ATOM 3198 CB PRO A 192 9.529 25.176 -13.735 1.00 0.00 C -ATOM 3199 CG PRO A 192 8.796 24.894 -12.438 1.00 0.00 C -ATOM 3200 HD3 PRO A 192 7.848 26.811 -12.089 1.00 0.00 H -ATOM 3201 HD2 PRO A 192 6.800 25.405 -11.905 1.00 0.00 H -ATOM 3202 HB2 PRO A 192 10.189 24.355 -14.018 1.00 0.00 H -ATOM 3203 HB3 PRO A 192 10.151 26.064 -13.618 1.00 0.00 H -ATOM 3204 HG3 PRO A 192 9.412 25.034 -11.550 1.00 0.00 H -ATOM 3205 HG2 PRO A 192 8.445 23.861 -12.443 1.00 0.00 H -ATOM 3206 HA PRO A 192 8.763 26.245 -15.428 1.00 0.00 H -ATOM 3207 N VAL A 193 6.818 23.756 -15.576 1.00 15.49 N -ATOM 3208 CA VAL A 193 6.127 22.750 -16.398 1.00 15.21 C -ATOM 3209 C VAL A 193 6.494 21.273 -16.129 1.00 14.65 C -ATOM 3210 O VAL A 193 5.962 20.394 -16.807 1.00 15.18 O -ATOM 3211 CB VAL A 193 6.064 23.051 -17.933 1.00 0.00 C -ATOM 3212 CG1 VAL A 193 5.557 24.474 -18.213 1.00 0.00 C -ATOM 3213 CG2 VAL A 193 7.314 22.740 -18.780 1.00 0.00 C -ATOM 3214 HB VAL A 193 5.283 22.397 -18.325 1.00 0.00 H -ATOM 3215 HG11 VAL A 193 5.338 24.608 -19.272 1.00 0.00 H -ATOM 3216 HG12 VAL A 193 4.645 24.682 -17.653 1.00 0.00 H -ATOM 3217 HG13 VAL A 193 6.296 25.225 -17.934 1.00 0.00 H -ATOM 3218 HG21 VAL A 193 7.061 22.760 -19.841 1.00 0.00 H -ATOM 3219 HG22 VAL A 193 8.102 23.478 -18.643 1.00 0.00 H -ATOM 3220 HG23 VAL A 193 7.729 21.755 -18.573 1.00 0.00 H -ATOM 3221 H VAL A 193 6.207 24.171 -14.886 1.00 0.00 H -ATOM 3222 HA VAL A 193 5.096 22.817 -16.047 1.00 0.00 H -ATOM 3223 N VAL A 194 7.333 21.010 -15.116 1.00 13.85 N -ATOM 3224 CA VAL A 194 7.638 19.678 -14.577 1.00 13.89 C -ATOM 3225 C VAL A 194 7.929 19.850 -13.066 1.00 13.31 C -ATOM 3226 O VAL A 194 8.157 20.974 -12.612 1.00 13.54 O -ATOM 3227 CB VAL A 194 8.882 19.022 -15.278 1.00 0.00 C -ATOM 3228 CG1 VAL A 194 9.249 17.606 -14.792 1.00 0.00 C -ATOM 3229 CG2 VAL A 194 8.770 18.959 -16.814 1.00 0.00 C -ATOM 3230 HB VAL A 194 9.746 19.637 -15.041 1.00 0.00 H -ATOM 3231 HG11 VAL A 194 10.011 17.152 -15.426 1.00 0.00 H -ATOM 3232 HG12 VAL A 194 9.665 17.622 -13.791 1.00 0.00 H -ATOM 3233 HG13 VAL A 194 8.388 16.940 -14.794 1.00 0.00 H -ATOM 3234 HG21 VAL A 194 9.639 18.478 -17.262 1.00 0.00 H -ATOM 3235 HG22 VAL A 194 7.891 18.387 -17.113 1.00 0.00 H -ATOM 3236 HG23 VAL A 194 8.706 19.949 -17.261 1.00 0.00 H -ATOM 3237 H VAL A 194 7.686 21.783 -14.568 1.00 0.00 H -ATOM 3238 HA VAL A 194 6.765 19.031 -14.678 1.00 0.00 H -ATOM 3239 N VAL A 195 7.976 18.734 -12.314 1.00 11.96 N -ATOM 3240 CA VAL A 195 8.549 18.641 -10.959 1.00 11.91 C -ATOM 3241 C VAL A 195 10.078 18.964 -10.930 1.00 11.63 C -ATOM 3242 O VAL A 195 10.623 19.402 -11.943 1.00 12.13 O -ATOM 3243 CB VAL A 195 8.226 17.236 -10.354 1.00 0.00 C -ATOM 3244 CG1 VAL A 195 9.061 16.076 -10.928 1.00 0.00 C -ATOM 3245 CG2 VAL A 195 8.234 17.187 -8.812 1.00 0.00 C -ATOM 3246 HB VAL A 195 7.192 17.028 -10.631 1.00 0.00 H -ATOM 3247 HG11 VAL A 195 8.711 15.119 -10.539 1.00 0.00 H -ATOM 3248 HG12 VAL A 195 8.981 16.027 -12.014 1.00 0.00 H -ATOM 3249 HG13 VAL A 195 10.116 16.158 -10.669 1.00 0.00 H -ATOM 3250 HG21 VAL A 195 7.780 16.262 -8.458 1.00 0.00 H -ATOM 3251 HG22 VAL A 195 9.238 17.215 -8.391 1.00 0.00 H -ATOM 3252 HG23 VAL A 195 7.663 18.012 -8.385 1.00 0.00 H -ATOM 3253 H VAL A 195 7.775 17.851 -12.759 1.00 0.00 H -ATOM 3254 HA VAL A 195 8.054 19.400 -10.350 1.00 0.00 H -ATOM 3255 N THR A 196 10.725 18.786 -9.764 1.00 75.08 N -ATOM 3256 CA THR A 196 12.082 19.189 -9.338 1.00 75.02 C -ATOM 3257 C THR A 196 13.311 18.711 -10.176 1.00 72.81 C -ATOM 3258 O THR A 196 14.424 18.629 -9.664 1.00 75.73 O -ATOM 3259 CB THR A 196 12.280 18.830 -7.828 1.00 75.02 C -ATOM 3260 OG1 THR A 196 11.093 19.105 -7.104 1.00 76.05 O -ATOM 3261 CG2 THR A 196 13.415 19.569 -7.087 1.00 75.19 C -ATOM 3262 HA THR A 196 12.097 20.277 -9.418 1.00 0.00 H -ATOM 3263 HB THR A 196 12.446 17.757 -7.735 1.00 0.00 H -ATOM 3264 HG1 THR A 196 11.271 18.984 -6.169 1.00 0.00 H -ATOM 3265 HG21 THR A 196 13.303 19.485 -6.006 1.00 0.00 H -ATOM 3266 HG22 THR A 196 14.403 19.173 -7.312 1.00 0.00 H -ATOM 3267 HG23 THR A 196 13.423 20.628 -7.344 1.00 0.00 H -ATOM 3268 H THR A 196 10.175 18.435 -8.992 1.00 0.00 H -ATOM 3269 N PHE A 197 13.113 18.456 -11.479 1.00 68.56 N -ATOM 3270 CA PHE A 197 14.106 18.186 -12.530 1.00 64.96 C -ATOM 3271 C PHE A 197 14.742 16.781 -12.462 1.00 60.77 C -ATOM 3272 O PHE A 197 15.527 16.451 -13.351 1.00 58.08 O -ATOM 3273 CB PHE A 197 15.183 19.304 -12.597 1.00 65.54 C -ATOM 3274 CG PHE A 197 14.677 20.740 -12.533 1.00 67.44 C -ATOM 3275 CD1 PHE A 197 13.571 21.159 -13.303 1.00 68.07 C -ATOM 3276 CD2 PHE A 197 15.372 21.698 -11.763 1.00 71.77 C -ATOM 3277 CE1 PHE A 197 13.141 22.477 -13.249 1.00 70.69 C -ATOM 3278 CE2 PHE A 197 14.922 23.011 -11.717 1.00 73.18 C -ATOM 3279 CZ PHE A 197 13.808 23.397 -12.451 1.00 71.74 C -ATOM 3280 H PHE A 197 12.172 18.599 -11.825 1.00 0.00 H -ATOM 3281 HA PHE A 197 13.546 18.211 -13.464 1.00 0.00 H -ATOM 3282 HB3 PHE A 197 15.758 19.204 -13.518 1.00 0.00 H -ATOM 3283 HB2 PHE A 197 15.898 19.165 -11.786 1.00 0.00 H -ATOM 3284 HD1 PHE A 197 13.038 20.451 -13.915 1.00 0.00 H -ATOM 3285 HD2 PHE A 197 16.244 21.413 -11.192 1.00 0.00 H -ATOM 3286 HE1 PHE A 197 12.283 22.788 -13.826 1.00 0.00 H -ATOM 3287 HE2 PHE A 197 15.446 23.738 -11.114 1.00 0.00 H -ATOM 3288 HZ PHE A 197 13.466 24.421 -12.412 1.00 0.00 H -ATOM 3289 N TRP A 198 14.379 15.970 -11.449 1.00 56.85 N -ATOM 3290 CA TRP A 198 14.897 14.621 -11.184 1.00 54.81 C -ATOM 3291 C TRP A 198 14.635 13.608 -12.316 1.00 52.52 C -ATOM 3292 O TRP A 198 15.426 12.681 -12.482 1.00 50.72 O -ATOM 3293 CB TRP A 198 14.293 14.073 -9.870 1.00 54.00 C -ATOM 3294 CG TRP A 198 14.374 14.893 -8.614 1.00 57.24 C -ATOM 3295 CD1 TRP A 198 15.234 15.905 -8.363 1.00 60.19 C -ATOM 3296 CD2 TRP A 198 13.597 14.724 -7.388 1.00 59.77 C -ATOM 3297 NE1 TRP A 198 15.000 16.412 -7.103 1.00 62.18 N -ATOM 3298 CE2 TRP A 198 14.010 15.716 -6.447 1.00 61.67 C -ATOM 3299 CE3 TRP A 198 12.578 13.834 -6.971 1.00 61.41 C -ATOM 3300 CZ2 TRP A 198 13.434 15.832 -5.171 1.00 64.63 C -ATOM 3301 CZ3 TRP A 198 11.996 13.935 -5.691 1.00 65.63 C -ATOM 3302 CH2 TRP A 198 12.420 14.934 -4.792 1.00 64.39 C -ATOM 3303 H TRP A 198 13.729 16.327 -10.763 1.00 0.00 H -ATOM 3304 HA TRP A 198 15.976 14.709 -11.057 1.00 0.00 H -ATOM 3305 HB3 TRP A 198 14.750 13.113 -9.637 1.00 0.00 H -ATOM 3306 HB2 TRP A 198 13.234 13.867 -10.026 1.00 0.00 H -ATOM 3307 HD1 TRP A 198 15.971 16.273 -9.060 1.00 0.00 H -ATOM 3308 HE1 TRP A 198 15.505 17.206 -6.726 1.00 0.00 H -ATOM 3309 HE3 TRP A 198 12.240 13.062 -7.647 1.00 0.00 H -ATOM 3310 HZ2 TRP A 198 13.773 16.596 -4.487 1.00 0.00 H -ATOM 3311 HZ3 TRP A 198 11.222 13.241 -5.399 1.00 0.00 H -ATOM 3312 HH2 TRP A 198 11.973 15.006 -3.812 1.00 0.00 H -ATOM 3313 N TYR A 199 13.533 13.793 -13.059 1.00 51.61 N -ATOM 3314 CA TYR A 199 13.067 12.897 -14.119 1.00 51.83 C -ATOM 3315 C TYR A 199 13.347 13.456 -15.525 1.00 51.74 C -ATOM 3316 O TYR A 199 13.072 12.745 -16.489 1.00 50.69 O -ATOM 3317 CB TYR A 199 11.561 12.600 -13.917 1.00 51.66 C -ATOM 3318 CG TYR A 199 11.226 12.097 -12.522 1.00 54.19 C -ATOM 3319 CD1 TYR A 199 11.355 10.730 -12.208 1.00 55.31 C -ATOM 3320 CD2 TYR A 199 10.851 13.010 -11.515 1.00 54.97 C -ATOM 3321 CE1 TYR A 199 11.177 10.292 -10.883 1.00 58.25 C -ATOM 3322 CE2 TYR A 199 10.662 12.573 -10.192 1.00 57.04 C -ATOM 3323 CZ TYR A 199 10.852 11.217 -9.870 1.00 56.94 C -ATOM 3324 OH TYR A 199 10.718 10.808 -8.576 1.00 51.49 O -ATOM 3325 H TYR A 199 12.939 14.590 -12.868 1.00 0.00 H -ATOM 3326 HA TYR A 199 13.594 11.944 -14.055 1.00 0.00 H -ATOM 3327 HB3 TYR A 199 11.222 11.861 -14.644 1.00 0.00 H -ATOM 3328 HB2 TYR A 199 10.969 13.495 -14.107 1.00 0.00 H -ATOM 3329 HD1 TYR A 199 11.613 10.020 -12.977 1.00 0.00 H -ATOM 3330 HD2 TYR A 199 10.749 14.058 -11.749 1.00 0.00 H -ATOM 3331 HE1 TYR A 199 11.289 9.243 -10.649 1.00 0.00 H -ATOM 3332 HE2 TYR A 199 10.401 13.284 -9.423 1.00 0.00 H -ATOM 3333 HH TYR A 199 10.941 9.875 -8.439 1.00 0.00 H -ATOM 3334 N ARG A 200 13.893 14.686 -15.633 1.00 50.18 N -ATOM 3335 CA ARG A 200 14.288 15.312 -16.899 1.00 51.35 C -ATOM 3336 C ARG A 200 15.566 14.687 -17.470 1.00 49.33 C -ATOM 3337 O ARG A 200 16.562 14.566 -16.758 1.00 48.59 O -ATOM 3338 CB ARG A 200 14.498 16.829 -16.722 1.00 52.16 C -ATOM 3339 CG ARG A 200 13.198 17.611 -16.495 1.00 56.78 C -ATOM 3340 CD ARG A 200 13.409 19.124 -16.633 1.00 62.40 C -ATOM 3341 NE ARG A 200 12.194 19.865 -16.282 1.00 67.29 N -ATOM 3342 CZ ARG A 200 11.985 21.176 -16.484 1.00 69.76 C -ATOM 3343 NH1 ARG A 200 12.901 21.958 -17.067 1.00 69.42 N -ATOM 3344 NH2 ARG A 200 10.829 21.717 -16.094 1.00 69.74 N1+ -ATOM 3345 H ARG A 200 14.113 15.204 -14.794 1.00 0.00 H -ATOM 3346 HA ARG A 200 13.476 15.169 -17.612 1.00 0.00 H -ATOM 3347 HB3 ARG A 200 14.963 17.224 -17.628 1.00 0.00 H -ATOM 3348 HB2 ARG A 200 15.206 17.030 -15.918 1.00 0.00 H -ATOM 3349 HG3 ARG A 200 12.697 17.346 -15.564 1.00 0.00 H -ATOM 3350 HG2 ARG A 200 12.520 17.313 -17.296 1.00 0.00 H -ATOM 3351 HD3 ARG A 200 13.556 19.337 -17.693 1.00 0.00 H -ATOM 3352 HD2 ARG A 200 14.299 19.479 -16.113 1.00 0.00 H -ATOM 3353 HE ARG A 200 11.471 19.331 -15.822 1.00 0.00 H -ATOM 3354 HH12 ARG A 200 12.713 22.937 -17.227 1.00 0.00 H -ATOM 3355 HH11 ARG A 200 13.782 21.568 -17.385 1.00 0.00 H -ATOM 3356 HH22 ARG A 200 10.617 22.692 -16.273 1.00 0.00 H -ATOM 3357 HH21 ARG A 200 10.121 21.151 -15.651 1.00 0.00 H -ATOM 3358 N ALA A 201 15.513 14.362 -18.770 1.00 46.83 N -ATOM 3359 CA ALA A 201 16.629 13.861 -19.573 1.00 46.21 C -ATOM 3360 C ALA A 201 17.756 14.907 -19.721 1.00 44.47 C -ATOM 3361 O ALA A 201 17.463 16.103 -19.687 1.00 43.36 O -ATOM 3362 CB ALA A 201 16.048 13.446 -20.931 1.00 44.83 C -ATOM 3363 H ALA A 201 14.646 14.498 -19.270 1.00 0.00 H -ATOM 3364 HA ALA A 201 17.025 12.986 -19.069 1.00 0.00 H -ATOM 3365 HB1 ALA A 201 16.746 12.817 -21.478 1.00 0.00 H -ATOM 3366 HB2 ALA A 201 15.132 12.867 -20.812 1.00 0.00 H -ATOM 3367 HB3 ALA A 201 15.811 14.314 -21.547 1.00 0.00 H -ATOM 3368 N PRO A 202 19.027 14.459 -19.867 1.00 43.80 N -ATOM 3369 CA PRO A 202 20.186 15.372 -19.902 1.00 45.49 C -ATOM 3370 C PRO A 202 20.214 16.345 -21.094 1.00 46.40 C -ATOM 3371 O PRO A 202 20.807 17.413 -20.958 1.00 47.91 O -ATOM 3372 CB PRO A 202 21.403 14.434 -19.879 1.00 44.71 C -ATOM 3373 CG PRO A 202 20.894 13.140 -20.491 1.00 46.15 C -ATOM 3374 CD PRO A 202 19.463 13.066 -19.971 1.00 44.26 C -ATOM 3375 HA PRO A 202 20.193 15.975 -18.994 1.00 0.00 H -ATOM 3376 HB3 PRO A 202 21.702 14.255 -18.845 1.00 0.00 H -ATOM 3377 HB2 PRO A 202 22.274 14.830 -20.402 1.00 0.00 H -ATOM 3378 HG3 PRO A 202 21.495 12.268 -20.231 1.00 0.00 H -ATOM 3379 HG2 PRO A 202 20.884 13.232 -21.578 1.00 0.00 H -ATOM 3380 HD2 PRO A 202 18.838 12.455 -20.620 1.00 0.00 H -ATOM 3381 HD3 PRO A 202 19.451 12.634 -18.972 1.00 0.00 H -ATOM 3382 N GLU A 203 19.546 15.997 -22.209 1.00 46.77 N -ATOM 3383 CA GLU A 203 19.362 16.877 -23.359 1.00 46.56 C -ATOM 3384 C GLU A 203 18.400 18.050 -23.081 1.00 48.23 C -ATOM 3385 O GLU A 203 18.657 19.135 -23.597 1.00 47.21 O -ATOM 3386 CB GLU A 203 18.997 16.083 -24.635 1.00 47.06 C -ATOM 3387 CG GLU A 203 17.637 15.350 -24.672 1.00 47.04 C -ATOM 3388 CD GLU A 203 17.589 13.972 -24.004 1.00 45.10 C -ATOM 3389 OE1 GLU A 203 18.575 13.565 -23.351 1.00 39.52 O -ATOM 3390 OE2 GLU A 203 16.542 13.314 -24.181 1.00 40.85 O1- -ATOM 3391 H GLU A 203 19.118 15.081 -22.282 1.00 0.00 H -ATOM 3392 HA GLU A 203 20.338 17.323 -23.561 1.00 0.00 H -ATOM 3393 HB3 GLU A 203 19.794 15.372 -24.853 1.00 0.00 H -ATOM 3394 HB2 GLU A 203 19.020 16.775 -25.477 1.00 0.00 H -ATOM 3395 HG3 GLU A 203 17.381 15.193 -25.718 1.00 0.00 H -ATOM 3396 HG2 GLU A 203 16.839 15.971 -24.265 1.00 0.00 H -ATOM 3397 N LEU A 204 17.363 17.862 -22.238 1.00 48.44 N -ATOM 3398 CA LEU A 204 16.501 18.952 -21.747 1.00 48.97 C -ATOM 3399 C LEU A 204 17.294 19.961 -20.905 1.00 50.59 C -ATOM 3400 O LEU A 204 17.126 21.166 -21.085 1.00 52.39 O -ATOM 3401 CB LEU A 204 15.323 18.410 -20.907 1.00 49.55 C -ATOM 3402 CG LEU A 204 14.304 17.555 -21.682 1.00 49.37 C -ATOM 3403 CD1 LEU A 204 13.373 16.819 -20.696 1.00 45.06 C -ATOM 3404 CD2 LEU A 204 13.524 18.403 -22.709 1.00 44.58 C -ATOM 3405 H LEU A 204 17.216 16.953 -21.822 1.00 0.00 H -ATOM 3406 HA LEU A 204 16.104 19.488 -22.608 1.00 0.00 H -ATOM 3407 HB3 LEU A 204 14.790 19.243 -20.443 1.00 0.00 H -ATOM 3408 HB2 LEU A 204 15.718 17.833 -20.073 1.00 0.00 H -ATOM 3409 HG LEU A 204 14.846 16.787 -22.234 1.00 0.00 H -ATOM 3410 HD11 LEU A 204 12.323 16.861 -20.983 1.00 0.00 H -ATOM 3411 HD12 LEU A 204 13.651 15.767 -20.629 1.00 0.00 H -ATOM 3412 HD13 LEU A 204 13.441 17.227 -19.688 1.00 0.00 H -ATOM 3413 HD21 LEU A 204 12.449 18.225 -22.682 1.00 0.00 H -ATOM 3414 HD22 LEU A 204 13.670 19.471 -22.548 1.00 0.00 H -ATOM 3415 HD23 LEU A 204 13.857 18.187 -23.724 1.00 0.00 H -ATOM 3416 N LEU A 205 18.180 19.435 -20.046 1.00 51.51 N -ATOM 3417 CA LEU A 205 19.105 20.194 -19.209 1.00 51.88 C -ATOM 3418 C LEU A 205 20.247 20.868 -20.000 1.00 52.85 C -ATOM 3419 O LEU A 205 20.967 21.675 -19.414 1.00 54.12 O -ATOM 3420 CB LEU A 205 19.658 19.267 -18.108 1.00 51.51 C -ATOM 3421 CG LEU A 205 18.585 18.641 -17.187 1.00 51.16 C -ATOM 3422 CD1 LEU A 205 19.206 17.558 -16.298 1.00 47.26 C -ATOM 3423 CD2 LEU A 205 17.832 19.688 -16.346 1.00 54.08 C -ATOM 3424 H LEU A 205 18.252 18.429 -19.974 1.00 0.00 H -ATOM 3425 HA LEU A 205 18.540 20.990 -18.733 1.00 0.00 H -ATOM 3426 HB3 LEU A 205 20.367 19.817 -17.491 1.00 0.00 H -ATOM 3427 HB2 LEU A 205 20.231 18.471 -18.581 1.00 0.00 H -ATOM 3428 HG LEU A 205 17.850 18.128 -17.809 1.00 0.00 H -ATOM 3429 HD11 LEU A 205 18.435 17.014 -15.751 1.00 0.00 H -ATOM 3430 HD12 LEU A 205 19.752 16.827 -16.893 1.00 0.00 H -ATOM 3431 HD13 LEU A 205 19.904 17.988 -15.580 1.00 0.00 H -ATOM 3432 HD21 LEU A 205 16.785 19.743 -16.644 1.00 0.00 H -ATOM 3433 HD22 LEU A 205 17.853 19.452 -15.282 1.00 0.00 H -ATOM 3434 HD23 LEU A 205 18.263 20.681 -16.461 1.00 0.00 H -ATOM 3435 N LEU A 206 20.382 20.546 -21.299 1.00 52.79 N -ATOM 3436 CA LEU A 206 21.344 21.138 -22.228 1.00 52.84 C -ATOM 3437 C LEU A 206 20.664 21.948 -23.356 1.00 53.83 C -ATOM 3438 O LEU A 206 21.353 22.349 -24.295 1.00 53.68 O -ATOM 3439 CB LEU A 206 22.289 20.039 -22.769 1.00 51.98 C -ATOM 3440 CG LEU A 206 23.297 19.504 -21.729 1.00 50.14 C -ATOM 3441 CD1 LEU A 206 24.044 18.266 -22.271 1.00 43.85 C -ATOM 3442 CD2 LEU A 206 24.270 20.602 -21.254 1.00 43.55 C -ATOM 3443 H LEU A 206 19.761 19.856 -21.697 1.00 0.00 H -ATOM 3444 HA LEU A 206 21.943 21.863 -21.684 1.00 0.00 H -ATOM 3445 HB3 LEU A 206 22.869 20.414 -23.610 1.00 0.00 H -ATOM 3446 HB2 LEU A 206 21.688 19.219 -23.161 1.00 0.00 H -ATOM 3447 HG LEU A 206 22.739 19.174 -20.853 1.00 0.00 H -ATOM 3448 HD11 LEU A 206 23.919 17.416 -21.599 1.00 0.00 H -ATOM 3449 HD12 LEU A 206 23.672 17.959 -23.248 1.00 0.00 H -ATOM 3450 HD13 LEU A 206 25.114 18.436 -22.387 1.00 0.00 H -ATOM 3451 HD21 LEU A 206 25.257 20.204 -21.032 1.00 0.00 H -ATOM 3452 HD22 LEU A 206 24.396 21.387 -22.000 1.00 0.00 H -ATOM 3453 HD23 LEU A 206 23.904 21.077 -20.344 1.00 0.00 H -ATOM 3454 N GLY A 207 19.357 22.238 -23.227 1.00 54.10 N -ATOM 3455 CA GLY A 207 18.664 23.203 -24.082 1.00 54.41 C -ATOM 3456 C GLY A 207 17.952 22.573 -25.286 1.00 54.99 C -ATOM 3457 O GLY A 207 17.812 23.261 -26.297 1.00 55.02 O -ATOM 3458 H GLY A 207 18.849 21.882 -22.428 1.00 0.00 H -ATOM 3459 HA3 GLY A 207 19.344 23.985 -24.424 1.00 0.00 H -ATOM 3460 HA2 GLY A 207 17.905 23.703 -23.485 1.00 0.00 H -ATOM 3461 N ALA A 208 17.491 21.308 -25.200 1.00 55.00 N -ATOM 3462 CA ALA A 208 16.667 20.647 -26.226 1.00 55.12 C -ATOM 3463 C ALA A 208 15.385 21.438 -26.537 1.00 56.87 C -ATOM 3464 O ALA A 208 14.588 21.691 -25.633 1.00 54.73 O -ATOM 3465 CB ALA A 208 16.305 19.217 -25.795 1.00 54.12 C -ATOM 3466 H ALA A 208 17.685 20.764 -24.370 1.00 0.00 H -ATOM 3467 HA ALA A 208 17.270 20.582 -27.134 1.00 0.00 H -ATOM 3468 HB1 ALA A 208 15.627 18.748 -26.508 1.00 0.00 H -ATOM 3469 HB2 ALA A 208 17.185 18.580 -25.736 1.00 0.00 H -ATOM 3470 HB3 ALA A 208 15.811 19.201 -24.825 1.00 0.00 H -ATOM 3471 N ARG A 209 15.243 21.834 -27.810 1.00 58.98 N -ATOM 3472 CA ARG A 209 14.187 22.728 -28.285 1.00 61.27 C -ATOM 3473 C ARG A 209 12.804 22.073 -28.406 1.00 61.16 C -ATOM 3474 O ARG A 209 11.827 22.817 -28.489 1.00 61.76 O -ATOM 3475 CB ARG A 209 14.606 23.342 -29.635 1.00 62.64 C -ATOM 3476 CG ARG A 209 15.893 24.180 -29.560 1.00 69.36 C -ATOM 3477 CD ARG A 209 16.212 24.861 -30.895 1.00 77.96 C -ATOM 3478 NE ARG A 209 17.515 25.537 -30.854 1.00 83.85 N -ATOM 3479 CZ ARG A 209 18.101 26.162 -31.890 1.00 91.42 C -ATOM 3480 NH1 ARG A 209 17.532 26.183 -33.104 1.00 94.42 N -ATOM 3481 NH2 ARG A 209 19.278 26.773 -31.704 1.00 93.45 N1+ -ATOM 3482 H ARG A 209 15.943 21.575 -28.490 1.00 0.00 H -ATOM 3483 HA ARG A 209 14.089 23.536 -27.559 1.00 0.00 H -ATOM 3484 HB3 ARG A 209 13.803 23.980 -30.009 1.00 0.00 H -ATOM 3485 HB2 ARG A 209 14.730 22.548 -30.374 1.00 0.00 H -ATOM 3486 HG3 ARG A 209 16.750 23.608 -29.200 1.00 0.00 H -ATOM 3487 HG2 ARG A 209 15.717 24.960 -28.818 1.00 0.00 H -ATOM 3488 HD3 ARG A 209 15.485 25.656 -31.067 1.00 0.00 H -ATOM 3489 HD2 ARG A 209 16.127 24.164 -31.729 1.00 0.00 H -ATOM 3490 HE ARG A 209 17.975 25.556 -29.955 1.00 0.00 H -ATOM 3491 HH12 ARG A 209 17.981 26.653 -33.877 1.00 0.00 H -ATOM 3492 HH11 ARG A 209 16.646 25.723 -33.253 1.00 0.00 H -ATOM 3493 HH22 ARG A 209 19.735 27.246 -32.470 1.00 0.00 H -ATOM 3494 HH21 ARG A 209 19.719 26.767 -30.796 1.00 0.00 H -ATOM 3495 N HIS A 210 12.737 20.729 -28.413 1.00 60.81 N -ATOM 3496 CA HIS A 210 11.495 19.968 -28.545 1.00 59.61 C -ATOM 3497 C HIS A 210 11.474 18.739 -27.627 1.00 57.96 C -ATOM 3498 O HIS A 210 12.522 18.146 -27.366 1.00 56.52 O -ATOM 3499 CB HIS A 210 11.271 19.552 -30.014 1.00 60.55 C -ATOM 3500 CG HIS A 210 11.079 20.702 -30.971 1.00 66.76 C -ATOM 3501 ND1 HIS A 210 10.020 21.590 -30.878 1.00 67.70 N -ATOM 3502 CD2 HIS A 210 11.833 21.136 -32.040 1.00 68.84 C -ATOM 3503 CE1 HIS A 210 10.177 22.493 -31.849 1.00 72.15 C -ATOM 3504 NE2 HIS A 210 11.256 22.281 -32.593 1.00 71.20 N -ATOM 3505 H HIS A 210 13.584 20.185 -28.331 1.00 0.00 H -ATOM 3506 HA HIS A 210 10.673 20.606 -28.242 1.00 0.00 H -ATOM 3507 HB3 HIS A 210 10.389 18.914 -30.093 1.00 0.00 H -ATOM 3508 HB2 HIS A 210 12.112 18.950 -30.364 1.00 0.00 H -ATOM 3509 HD1 HIS A 210 9.279 21.580 -30.191 1.00 0.00 H -ATOM 3510 HD2 HIS A 210 12.746 20.723 -32.442 1.00 0.00 H -ATOM 3511 HE1 HIS A 210 9.499 23.318 -32.010 1.00 0.00 H -ATOM 3512 N TYR A 211 10.256 18.350 -27.213 1.00 56.62 N -ATOM 3513 CA TYR A 211 9.973 17.062 -26.577 1.00 56.51 C -ATOM 3514 C TYR A 211 9.989 15.928 -27.617 1.00 55.45 C -ATOM 3515 O TYR A 211 9.598 16.139 -28.766 1.00 53.07 O -ATOM 3516 CB TYR A 211 8.607 17.108 -25.875 1.00 56.64 C -ATOM 3517 CG TYR A 211 8.523 18.024 -24.668 1.00 58.41 C -ATOM 3518 CD1 TYR A 211 8.982 17.584 -23.409 1.00 57.86 C -ATOM 3519 CD2 TYR A 211 7.944 19.303 -24.791 1.00 59.85 C -ATOM 3520 CE1 TYR A 211 8.853 18.414 -22.279 1.00 58.74 C -ATOM 3521 CE2 TYR A 211 7.818 20.133 -23.664 1.00 59.90 C -ATOM 3522 CZ TYR A 211 8.267 19.689 -22.407 1.00 63.33 C -ATOM 3523 OH TYR A 211 8.128 20.499 -21.320 1.00 69.09 O -ATOM 3524 H TYR A 211 9.449 18.907 -27.459 1.00 0.00 H -ATOM 3525 HA TYR A 211 10.740 16.870 -25.826 1.00 0.00 H -ATOM 3526 HB3 TYR A 211 8.344 16.109 -25.529 1.00 0.00 H -ATOM 3527 HB2 TYR A 211 7.831 17.379 -26.589 1.00 0.00 H -ATOM 3528 HD1 TYR A 211 9.416 16.600 -23.304 1.00 0.00 H -ATOM 3529 HD2 TYR A 211 7.567 19.636 -25.743 1.00 0.00 H -ATOM 3530 HE1 TYR A 211 9.198 18.066 -21.316 1.00 0.00 H -ATOM 3531 HE2 TYR A 211 7.368 21.110 -23.765 1.00 0.00 H -ATOM 3532 HH TYR A 211 8.327 20.058 -20.490 1.00 0.00 H -ATOM 3533 N THR A 212 10.436 14.746 -27.173 1.00 54.81 N -ATOM 3534 CA THR A 212 10.625 13.551 -27.994 1.00 53.31 C -ATOM 3535 C THR A 212 10.112 12.305 -27.243 1.00 53.49 C -ATOM 3536 O THR A 212 9.813 12.380 -26.050 1.00 53.04 O -ATOM 3537 CB THR A 212 12.137 13.345 -28.319 1.00 54.65 C -ATOM 3538 OG1 THR A 212 12.880 12.881 -27.205 1.00 54.66 O -ATOM 3539 CG2 THR A 212 12.837 14.567 -28.937 1.00 47.76 C -ATOM 3540 H THR A 212 10.716 14.650 -26.208 1.00 0.00 H -ATOM 3541 HA THR A 212 10.060 13.632 -28.924 1.00 0.00 H -ATOM 3542 HB THR A 212 12.202 12.553 -29.064 1.00 0.00 H -ATOM 3543 HG1 THR A 212 13.810 13.101 -27.336 1.00 0.00 H -ATOM 3544 HG21 THR A 212 13.849 14.318 -29.259 1.00 0.00 H -ATOM 3545 HG22 THR A 212 12.295 14.927 -29.811 1.00 0.00 H -ATOM 3546 HG23 THR A 212 12.915 15.393 -28.230 1.00 0.00 H -ATOM 3547 N LYS A 213 10.050 11.165 -27.952 1.00 52.29 N -ATOM 3548 CA LYS A 213 9.767 9.854 -27.362 1.00 48.92 C -ATOM 3549 C LYS A 213 10.846 9.418 -26.357 1.00 47.29 C -ATOM 3550 O LYS A 213 10.492 8.925 -25.289 1.00 45.98 O -ATOM 3551 CB LYS A 213 9.613 8.791 -28.465 1.00 48.25 C -ATOM 3552 CG LYS A 213 8.385 8.991 -29.361 1.00 51.20 C -ATOM 3553 CD LYS A 213 8.233 7.854 -30.378 1.00 49.81 C -ATOM 3554 CE LYS A 213 6.998 8.036 -31.264 1.00 54.53 C -ATOM 3555 NZ LYS A 213 6.799 6.882 -32.158 1.00 54.50 N1+ -ATOM 3556 H LYS A 213 10.280 11.173 -28.938 1.00 0.00 H -ATOM 3557 HA LYS A 213 8.822 9.931 -26.822 1.00 0.00 H -ATOM 3558 HB3 LYS A 213 9.522 7.811 -27.995 1.00 0.00 H -ATOM 3559 HB2 LYS A 213 10.514 8.749 -29.078 1.00 0.00 H -ATOM 3560 HG3 LYS A 213 8.454 9.944 -29.885 1.00 0.00 H -ATOM 3561 HG2 LYS A 213 7.490 9.045 -28.741 1.00 0.00 H -ATOM 3562 HD3 LYS A 213 8.172 6.900 -29.851 1.00 0.00 H -ATOM 3563 HD2 LYS A 213 9.126 7.802 -31.002 1.00 0.00 H -ATOM 3564 HE3 LYS A 213 7.093 8.939 -31.865 1.00 0.00 H -ATOM 3565 HE2 LYS A 213 6.115 8.164 -30.640 1.00 0.00 H -ATOM 3566 HZ1 LYS A 213 6.715 6.034 -31.609 1.00 0.00 H -ATOM 3567 HZ2 LYS A 213 5.949 7.015 -32.688 1.00 0.00 H -ATOM 3568 HZ3 LYS A 213 7.583 6.796 -32.787 1.00 0.00 H -ATOM 3569 N ALA A 214 12.127 9.645 -26.702 1.00 45.00 N -ATOM 3570 CA ALA A 214 13.297 9.319 -25.884 1.00 45.50 C -ATOM 3571 C ALA A 214 13.339 10.026 -24.520 1.00 44.64 C -ATOM 3572 O ALA A 214 13.818 9.426 -23.558 1.00 44.33 O -ATOM 3573 CB ALA A 214 14.575 9.609 -26.688 1.00 41.66 C -ATOM 3574 H ALA A 214 12.323 10.073 -27.598 1.00 0.00 H -ATOM 3575 HA ALA A 214 13.251 8.251 -25.678 1.00 0.00 H -ATOM 3576 HB1 ALA A 214 15.472 9.349 -26.124 1.00 0.00 H -ATOM 3577 HB2 ALA A 214 14.597 9.027 -27.610 1.00 0.00 H -ATOM 3578 HB3 ALA A 214 14.651 10.663 -26.958 1.00 0.00 H -ATOM 3579 N ILE A 215 12.809 11.259 -24.450 1.00 45.01 N -ATOM 3580 CA ILE A 215 12.644 12.033 -23.217 1.00 45.62 C -ATOM 3581 C ILE A 215 11.700 11.351 -22.203 1.00 46.13 C -ATOM 3582 O ILE A 215 12.028 11.316 -21.016 1.00 46.60 O -ATOM 3583 CB ILE A 215 12.210 13.501 -23.534 1.00 44.20 C -ATOM 3584 CG1 ILE A 215 13.438 14.295 -24.037 1.00 44.63 C -ATOM 3585 CG2 ILE A 215 11.508 14.263 -22.390 1.00 46.06 C -ATOM 3586 CD1 ILE A 215 13.125 15.569 -24.829 1.00 40.98 C -ATOM 3587 H ILE A 215 12.450 11.688 -25.293 1.00 0.00 H -ATOM 3588 HA ILE A 215 13.627 12.072 -22.741 1.00 0.00 H -ATOM 3589 HB ILE A 215 11.499 13.460 -24.359 1.00 0.00 H -ATOM 3590 HG13 ILE A 215 14.029 13.657 -24.693 1.00 0.00 H -ATOM 3591 HG12 ILE A 215 14.090 14.538 -23.198 1.00 0.00 H -ATOM 3592 HG21 ILE A 215 11.261 15.284 -22.674 1.00 0.00 H -ATOM 3593 HG22 ILE A 215 10.569 13.797 -22.091 1.00 0.00 H -ATOM 3594 HG23 ILE A 215 12.150 14.313 -21.516 1.00 0.00 H -ATOM 3595 HD11 ILE A 215 14.039 16.129 -25.025 1.00 0.00 H -ATOM 3596 HD12 ILE A 215 12.683 15.329 -25.793 1.00 0.00 H -ATOM 3597 HD13 ILE A 215 12.442 16.229 -24.298 1.00 0.00 H -ATOM 3598 N ASP A 216 10.595 10.758 -22.692 1.00 46.68 N -ATOM 3599 CA ASP A 216 9.698 9.904 -21.904 1.00 46.86 C -ATOM 3600 C ASP A 216 10.360 8.600 -21.420 1.00 46.12 C -ATOM 3601 O ASP A 216 10.079 8.194 -20.294 1.00 45.25 O -ATOM 3602 CB ASP A 216 8.351 9.599 -22.607 1.00 47.63 C -ATOM 3603 CG ASP A 216 7.489 10.822 -22.946 1.00 47.35 C -ATOM 3604 OD1 ASP A 216 7.659 11.873 -22.288 1.00 41.99 O -ATOM 3605 OD2 ASP A 216 6.602 10.663 -23.813 1.00 42.26 O1- -ATOM 3606 H ASP A 216 10.398 10.816 -23.681 1.00 0.00 H -ATOM 3607 HA ASP A 216 9.462 10.463 -20.997 1.00 0.00 H -ATOM 3608 HB3 ASP A 216 7.756 8.915 -22.004 1.00 0.00 H -ATOM 3609 HB2 ASP A 216 8.572 9.084 -23.540 1.00 0.00 H -ATOM 3610 N ILE A 217 11.239 7.978 -22.230 1.00 44.38 N -ATOM 3611 CA ILE A 217 11.908 6.726 -21.851 1.00 43.53 C -ATOM 3612 C ILE A 217 12.977 6.913 -20.751 1.00 43.93 C -ATOM 3613 O ILE A 217 13.128 6.016 -19.920 1.00 45.89 O -ATOM 3614 CB ILE A 217 12.561 5.970 -23.046 1.00 43.54 C -ATOM 3615 CG1 ILE A 217 11.612 5.776 -24.250 1.00 45.78 C -ATOM 3616 CG2 ILE A 217 13.123 4.603 -22.606 1.00 37.88 C -ATOM 3617 CD1 ILE A 217 10.261 5.123 -23.935 1.00 41.92 C -ATOM 3618 H ILE A 217 11.440 8.351 -23.148 1.00 0.00 H -ATOM 3619 HA ILE A 217 11.145 6.071 -21.425 1.00 0.00 H -ATOM 3620 HB ILE A 217 13.400 6.562 -23.416 1.00 0.00 H -ATOM 3621 HG13 ILE A 217 12.115 5.194 -25.022 1.00 0.00 H -ATOM 3622 HG12 ILE A 217 11.428 6.740 -24.713 1.00 0.00 H -ATOM 3623 HG21 ILE A 217 13.353 3.959 -23.446 1.00 0.00 H -ATOM 3624 HG22 ILE A 217 14.044 4.708 -22.032 1.00 0.00 H -ATOM 3625 HG23 ILE A 217 12.399 4.064 -21.994 1.00 0.00 H -ATOM 3626 HD11 ILE A 217 9.681 5.027 -24.852 1.00 0.00 H -ATOM 3627 HD12 ILE A 217 10.383 4.127 -23.509 1.00 0.00 H -ATOM 3628 HD13 ILE A 217 9.668 5.721 -23.244 1.00 0.00 H -ATOM 3629 N TRP A 218 13.655 8.077 -20.716 1.00 42.79 N -ATOM 3630 CA TRP A 218 14.561 8.447 -19.622 1.00 44.11 C -ATOM 3631 C TRP A 218 13.827 8.547 -18.272 1.00 45.47 C -ATOM 3632 O TRP A 218 14.346 8.046 -17.277 1.00 45.83 O -ATOM 3633 CB TRP A 218 15.324 9.747 -19.953 1.00 43.37 C -ATOM 3634 CG TRP A 218 16.246 10.263 -18.879 1.00 44.81 C -ATOM 3635 CD1 TRP A 218 15.861 11.001 -17.812 1.00 46.12 C -ATOM 3636 CD2 TRP A 218 17.677 10.024 -18.693 1.00 43.55 C -ATOM 3637 NE1 TRP A 218 16.943 11.249 -16.996 1.00 47.40 N -ATOM 3638 CE2 TRP A 218 18.090 10.669 -17.486 1.00 46.86 C -ATOM 3639 CE3 TRP A 218 18.675 9.328 -19.416 1.00 45.96 C -ATOM 3640 CZ2 TRP A 218 19.417 10.633 -17.024 1.00 43.08 C -ATOM 3641 CZ3 TRP A 218 20.009 9.281 -18.959 1.00 42.10 C -ATOM 3642 CH2 TRP A 218 20.380 9.928 -17.765 1.00 45.51 C -ATOM 3643 H TRP A 218 13.492 8.776 -21.429 1.00 0.00 H -ATOM 3644 HA TRP A 218 15.302 7.651 -19.522 1.00 0.00 H -ATOM 3645 HB3 TRP A 218 14.615 10.539 -20.195 1.00 0.00 H -ATOM 3646 HB2 TRP A 218 15.919 9.593 -20.853 1.00 0.00 H -ATOM 3647 HD1 TRP A 218 14.849 11.332 -17.639 1.00 0.00 H -ATOM 3648 HE1 TRP A 218 16.880 11.786 -16.140 1.00 0.00 H -ATOM 3649 HE3 TRP A 218 18.410 8.821 -20.332 1.00 0.00 H -ATOM 3650 HZ2 TRP A 218 19.692 11.139 -16.110 1.00 0.00 H -ATOM 3651 HZ3 TRP A 218 20.755 8.743 -19.522 1.00 0.00 H -ATOM 3652 HH2 TRP A 218 21.402 9.884 -17.418 1.00 0.00 H -ATOM 3653 N ALA A 219 12.630 9.160 -18.272 1.00 47.64 N -ATOM 3654 CA ALA A 219 11.770 9.291 -17.096 1.00 48.26 C -ATOM 3655 C ALA A 219 11.235 7.946 -16.568 1.00 48.93 C -ATOM 3656 O ALA A 219 11.058 7.821 -15.358 1.00 51.01 O -ATOM 3657 CB ALA A 219 10.624 10.255 -17.417 1.00 48.07 C -ATOM 3658 H ALA A 219 12.266 9.537 -19.135 1.00 0.00 H -ATOM 3659 HA ALA A 219 12.369 9.741 -16.301 1.00 0.00 H -ATOM 3660 HB1 ALA A 219 9.972 10.391 -16.554 1.00 0.00 H -ATOM 3661 HB2 ALA A 219 11.002 11.239 -17.694 1.00 0.00 H -ATOM 3662 HB3 ALA A 219 10.016 9.890 -18.244 1.00 0.00 H -ATOM 3663 N ILE A 220 11.038 6.956 -17.459 1.00 48.21 N -ATOM 3664 CA ILE A 220 10.691 5.575 -17.099 1.00 47.14 C -ATOM 3665 C ILE A 220 11.889 4.820 -16.481 1.00 46.04 C -ATOM 3666 O ILE A 220 11.679 4.012 -15.578 1.00 46.86 O -ATOM 3667 CB ILE A 220 10.146 4.769 -18.317 1.00 45.48 C -ATOM 3668 CG1 ILE A 220 8.836 5.389 -18.854 1.00 45.62 C -ATOM 3669 CG2 ILE A 220 9.926 3.262 -18.040 1.00 44.63 C -ATOM 3670 CD1 ILE A 220 8.486 4.955 -20.286 1.00 44.28 C -ATOM 3671 H ILE A 220 11.190 7.136 -18.441 1.00 0.00 H -ATOM 3672 HA ILE A 220 9.902 5.614 -16.346 1.00 0.00 H -ATOM 3673 HB ILE A 220 10.887 4.844 -19.114 1.00 0.00 H -ATOM 3674 HG13 ILE A 220 8.894 6.475 -18.838 1.00 0.00 H -ATOM 3675 HG12 ILE A 220 8.015 5.149 -18.180 1.00 0.00 H -ATOM 3676 HG21 ILE A 220 9.411 2.773 -18.863 1.00 0.00 H -ATOM 3677 HG22 ILE A 220 10.864 2.725 -17.901 1.00 0.00 H -ATOM 3678 HG23 ILE A 220 9.315 3.113 -17.149 1.00 0.00 H -ATOM 3679 HD11 ILE A 220 8.290 5.828 -20.907 1.00 0.00 H -ATOM 3680 HD12 ILE A 220 9.294 4.398 -20.762 1.00 0.00 H -ATOM 3681 HD13 ILE A 220 7.597 4.325 -20.302 1.00 0.00 H -ATOM 3682 N GLY A 221 13.117 5.125 -16.941 1.00 45.39 N -ATOM 3683 CA GLY A 221 14.364 4.600 -16.383 1.00 45.79 C -ATOM 3684 C GLY A 221 14.641 5.181 -14.989 1.00 45.88 C -ATOM 3685 O GLY A 221 15.124 4.457 -14.120 1.00 45.82 O -ATOM 3686 H GLY A 221 13.204 5.793 -17.696 1.00 0.00 H -ATOM 3687 HA3 GLY A 221 15.186 4.860 -17.049 1.00 0.00 H -ATOM 3688 HA2 GLY A 221 14.326 3.513 -16.325 1.00 0.00 H -ATOM 3689 N CYS A 222 14.286 6.459 -14.761 1.00 44.93 N -ATOM 3690 CA CYS A 222 14.339 7.126 -13.459 1.00 44.49 C -ATOM 3691 C CYS A 222 13.365 6.483 -12.459 1.00 43.96 C -ATOM 3692 O CYS A 222 13.772 6.177 -11.338 1.00 43.52 O -ATOM 3693 CB CYS A 222 14.048 8.635 -13.561 1.00 44.14 C -ATOM 3694 SG CYS A 222 15.365 9.492 -14.453 1.00 43.76 S -ATOM 3695 H CYS A 222 13.930 7.014 -15.528 1.00 0.00 H -ATOM 3696 HA CYS A 222 15.347 6.995 -13.067 1.00 0.00 H -ATOM 3697 HB3 CYS A 222 13.968 9.088 -12.572 1.00 0.00 H -ATOM 3698 HB2 CYS A 222 13.110 8.815 -14.080 1.00 0.00 H -ATOM 3699 HG CYS A 222 14.857 10.719 -14.314 1.00 0.00 H -ATOM 3700 N ILE A 223 12.114 6.260 -12.902 1.00 45.47 N -ATOM 3701 CA ILE A 223 11.055 5.587 -12.147 1.00 45.97 C -ATOM 3702 C ILE A 223 11.408 4.128 -11.787 1.00 47.17 C -ATOM 3703 O ILE A 223 11.144 3.727 -10.657 1.00 46.83 O -ATOM 3704 CB ILE A 223 9.690 5.663 -12.905 1.00 47.87 C -ATOM 3705 CG1 ILE A 223 9.125 7.103 -12.863 1.00 47.72 C -ATOM 3706 CG2 ILE A 223 8.600 4.669 -12.442 1.00 41.43 C -ATOM 3707 CD1 ILE A 223 8.071 7.402 -13.942 1.00 46.34 C -ATOM 3708 H ILE A 223 11.865 6.553 -13.837 1.00 0.00 H -ATOM 3709 HA ILE A 223 10.946 6.129 -11.204 1.00 0.00 H -ATOM 3710 HB ILE A 223 9.899 5.431 -13.949 1.00 0.00 H -ATOM 3711 HG13 ILE A 223 9.929 7.833 -12.960 1.00 0.00 H -ATOM 3712 HG12 ILE A 223 8.691 7.283 -11.880 1.00 0.00 H -ATOM 3713 HG21 ILE A 223 7.654 4.852 -12.951 1.00 0.00 H -ATOM 3714 HG22 ILE A 223 8.872 3.639 -12.668 1.00 0.00 H -ATOM 3715 HG23 ILE A 223 8.416 4.749 -11.370 1.00 0.00 H -ATOM 3716 HD11 ILE A 223 8.226 8.393 -14.371 1.00 0.00 H -ATOM 3717 HD12 ILE A 223 8.105 6.685 -14.763 1.00 0.00 H -ATOM 3718 HD13 ILE A 223 7.065 7.380 -13.523 1.00 0.00 H -ATOM 3719 N PHE A 224 12.033 3.382 -12.718 1.00 48.38 N -ATOM 3720 CA PHE A 224 12.483 2.002 -12.509 1.00 46.86 C -ATOM 3721 C PHE A 224 13.627 1.874 -11.486 1.00 47.80 C -ATOM 3722 O PHE A 224 13.588 0.961 -10.663 1.00 49.21 O -ATOM 3723 CB PHE A 224 12.819 1.341 -13.865 1.00 46.94 C -ATOM 3724 CG PHE A 224 13.351 -0.090 -13.839 1.00 43.57 C -ATOM 3725 CD1 PHE A 224 12.795 -1.065 -12.977 1.00 45.37 C -ATOM 3726 CD2 PHE A 224 14.288 -0.505 -14.809 1.00 44.16 C -ATOM 3727 CE1 PHE A 224 13.237 -2.380 -13.032 1.00 44.50 C -ATOM 3728 CE2 PHE A 224 14.699 -1.830 -14.864 1.00 41.62 C -ATOM 3729 CZ PHE A 224 14.189 -2.761 -13.969 1.00 42.16 C -ATOM 3730 H PHE A 224 12.205 3.774 -13.635 1.00 0.00 H -ATOM 3731 HA PHE A 224 11.628 1.465 -12.094 1.00 0.00 H -ATOM 3732 HB3 PHE A 224 13.540 1.968 -14.391 1.00 0.00 H -ATOM 3733 HB2 PHE A 224 11.923 1.336 -14.484 1.00 0.00 H -ATOM 3734 HD1 PHE A 224 12.031 -0.798 -12.263 1.00 0.00 H -ATOM 3735 HD2 PHE A 224 14.680 0.201 -15.524 1.00 0.00 H -ATOM 3736 HE1 PHE A 224 12.825 -3.115 -12.357 1.00 0.00 H -ATOM 3737 HE2 PHE A 224 15.412 -2.140 -15.614 1.00 0.00 H -ATOM 3738 HZ PHE A 224 14.516 -3.789 -14.017 1.00 0.00 H -ATOM 3739 N ALA A 225 14.595 2.808 -11.516 1.00 48.17 N -ATOM 3740 CA ALA A 225 15.683 2.885 -10.537 1.00 48.25 C -ATOM 3741 C ALA A 225 15.181 3.197 -9.118 1.00 50.15 C -ATOM 3742 O ALA A 225 15.689 2.619 -8.159 1.00 51.27 O -ATOM 3743 CB ALA A 225 16.707 3.934 -10.987 1.00 46.48 C -ATOM 3744 H ALA A 225 14.573 3.532 -12.222 1.00 0.00 H -ATOM 3745 HA ALA A 225 16.180 1.914 -10.510 1.00 0.00 H -ATOM 3746 HB1 ALA A 225 17.531 4.002 -10.277 1.00 0.00 H -ATOM 3747 HB2 ALA A 225 17.136 3.685 -11.957 1.00 0.00 H -ATOM 3748 HB3 ALA A 225 16.255 4.923 -11.073 1.00 0.00 H -ATOM 3749 N GLU A 226 14.163 4.067 -9.021 1.00 51.12 N -ATOM 3750 CA GLU A 226 13.486 4.427 -7.778 1.00 51.87 C -ATOM 3751 C GLU A 226 12.556 3.326 -7.237 1.00 51.94 C -ATOM 3752 O GLU A 226 12.378 3.251 -6.025 1.00 52.17 O -ATOM 3753 CB GLU A 226 12.792 5.785 -7.988 1.00 51.19 C -ATOM 3754 CG GLU A 226 11.979 6.312 -6.789 1.00 52.36 C -ATOM 3755 CD GLU A 226 11.378 7.702 -7.007 1.00 50.62 C -ATOM 3756 OE1 GLU A 226 11.521 8.241 -8.127 1.00 50.48 O -ATOM 3757 OE2 GLU A 226 10.779 8.216 -6.040 1.00 57.17 O1- -ATOM 3758 H GLU A 226 13.805 4.501 -9.861 1.00 0.00 H -ATOM 3759 HA GLU A 226 14.252 4.562 -7.016 1.00 0.00 H -ATOM 3760 HB3 GLU A 226 12.146 5.728 -8.865 1.00 0.00 H -ATOM 3761 HB2 GLU A 226 13.568 6.509 -8.229 1.00 0.00 H -ATOM 3762 HG3 GLU A 226 12.597 6.337 -5.894 1.00 0.00 H -ATOM 3763 HG2 GLU A 226 11.160 5.631 -6.576 1.00 0.00 H -ATOM 3764 N LEU A 227 12.018 2.466 -8.116 1.00 52.39 N -ATOM 3765 CA LEU A 227 11.256 1.276 -7.734 1.00 51.11 C -ATOM 3766 C LEU A 227 12.147 0.171 -7.135 1.00 51.05 C -ATOM 3767 O LEU A 227 11.696 -0.526 -6.227 1.00 51.03 O -ATOM 3768 CB LEU A 227 10.481 0.746 -8.960 1.00 51.06 C -ATOM 3769 CG LEU A 227 9.149 1.465 -9.259 1.00 50.37 C -ATOM 3770 CD1 LEU A 227 8.578 0.998 -10.616 1.00 45.57 C -ATOM 3771 CD2 LEU A 227 8.135 1.299 -8.107 1.00 49.67 C -ATOM 3772 H LEU A 227 12.170 2.603 -9.106 1.00 0.00 H -ATOM 3773 HA LEU A 227 10.550 1.564 -6.954 1.00 0.00 H -ATOM 3774 HB3 LEU A 227 10.264 -0.308 -8.827 1.00 0.00 H -ATOM 3775 HB2 LEU A 227 11.123 0.788 -9.839 1.00 0.00 H -ATOM 3776 HG LEU A 227 9.347 2.532 -9.343 1.00 0.00 H -ATOM 3777 HD11 LEU A 227 7.501 0.833 -10.595 1.00 0.00 H -ATOM 3778 HD12 LEU A 227 8.769 1.744 -11.386 1.00 0.00 H -ATOM 3779 HD13 LEU A 227 9.036 0.068 -10.954 1.00 0.00 H -ATOM 3780 HD21 LEU A 227 7.164 0.950 -8.445 1.00 0.00 H -ATOM 3781 HD22 LEU A 227 8.474 0.587 -7.354 1.00 0.00 H -ATOM 3782 HD23 LEU A 227 7.966 2.249 -7.603 1.00 0.00 H -ATOM 3783 N LEU A 228 13.387 0.037 -7.638 1.00 49.44 N -ATOM 3784 CA LEU A 228 14.363 -0.951 -7.174 1.00 50.60 C -ATOM 3785 C LEU A 228 15.014 -0.586 -5.824 1.00 50.39 C -ATOM 3786 O LEU A 228 15.364 -1.503 -5.082 1.00 51.19 O -ATOM 3787 CB LEU A 228 15.458 -1.136 -8.251 1.00 50.20 C -ATOM 3788 CG LEU A 228 15.022 -1.867 -9.544 1.00 51.02 C -ATOM 3789 CD1 LEU A 228 16.017 -1.616 -10.698 1.00 48.93 C -ATOM 3790 CD2 LEU A 228 14.793 -3.376 -9.320 1.00 51.45 C -ATOM 3791 H LEU A 228 13.682 0.636 -8.397 1.00 0.00 H -ATOM 3792 HA LEU A 228 13.842 -1.898 -7.026 1.00 0.00 H -ATOM 3793 HB3 LEU A 228 16.304 -1.680 -7.829 1.00 0.00 H -ATOM 3794 HB2 LEU A 228 15.846 -0.150 -8.510 1.00 0.00 H -ATOM 3795 HG LEU A 228 14.064 -1.450 -9.852 1.00 0.00 H -ATOM 3796 HD11 LEU A 228 16.343 -2.540 -11.176 1.00 0.00 H -ATOM 3797 HD12 LEU A 228 15.562 -1.001 -11.474 1.00 0.00 H -ATOM 3798 HD13 LEU A 228 16.915 -1.096 -10.363 1.00 0.00 H -ATOM 3799 HD21 LEU A 228 14.037 -3.756 -10.007 1.00 0.00 H -ATOM 3800 HD22 LEU A 228 15.705 -3.950 -9.484 1.00 0.00 H -ATOM 3801 HD23 LEU A 228 14.455 -3.603 -8.310 1.00 0.00 H -ATOM 3802 N THR A 229 15.189 0.717 -5.543 1.00 50.98 N -ATOM 3803 CA THR A 229 16.021 1.216 -4.438 1.00 51.07 C -ATOM 3804 C THR A 229 15.250 2.061 -3.398 1.00 52.96 C -ATOM 3805 O THR A 229 15.812 2.336 -2.339 1.00 55.55 O -ATOM 3806 CB THR A 229 17.169 2.102 -4.995 1.00 50.77 C -ATOM 3807 OG1 THR A 229 16.677 3.322 -5.514 1.00 47.78 O -ATOM 3808 CG2 THR A 229 18.019 1.407 -6.073 1.00 48.43 C -ATOM 3809 H THR A 229 14.865 1.409 -6.203 1.00 0.00 H -ATOM 3810 HA THR A 229 16.473 0.386 -3.891 1.00 0.00 H -ATOM 3811 HB THR A 229 17.836 2.363 -4.171 1.00 0.00 H -ATOM 3812 HG1 THR A 229 16.250 3.141 -6.358 1.00 0.00 H -ATOM 3813 HG21 THR A 229 18.868 2.026 -6.365 1.00 0.00 H -ATOM 3814 HG22 THR A 229 18.409 0.454 -5.714 1.00 0.00 H -ATOM 3815 HG23 THR A 229 17.446 1.192 -6.973 1.00 0.00 H -ATOM 3816 N SER A 230 14.005 2.466 -3.712 1.00 53.51 N -ATOM 3817 CA SER A 230 13.114 3.330 -2.918 1.00 55.16 C -ATOM 3818 C SER A 230 13.541 4.815 -2.817 1.00 55.47 C -ATOM 3819 O SER A 230 12.878 5.563 -2.100 1.00 54.50 O -ATOM 3820 CB SER A 230 12.788 2.705 -1.537 1.00 55.54 C -ATOM 3821 OG SER A 230 11.979 1.559 -1.704 1.00 56.13 O -ATOM 3822 H SER A 230 13.625 2.195 -4.608 1.00 0.00 H -ATOM 3823 HA SER A 230 12.176 3.364 -3.470 1.00 0.00 H -ATOM 3824 HB3 SER A 230 12.219 3.398 -0.916 1.00 0.00 H -ATOM 3825 HB2 SER A 230 13.680 2.448 -0.968 1.00 0.00 H -ATOM 3826 HG SER A 230 12.507 0.877 -2.126 1.00 0.00 H -ATOM 3827 N GLU A 231 14.597 5.232 -3.542 1.00 56.61 N -ATOM 3828 CA GLU A 231 15.117 6.606 -3.560 1.00 57.16 C -ATOM 3829 C GLU A 231 15.160 7.126 -5.012 1.00 55.89 C -ATOM 3830 O GLU A 231 15.570 6.358 -5.883 1.00 54.68 O -ATOM 3831 CB GLU A 231 16.550 6.622 -2.987 1.00 58.59 C -ATOM 3832 CG GLU A 231 16.649 6.106 -1.537 1.00 67.11 C -ATOM 3833 CD GLU A 231 17.994 6.380 -0.856 1.00 76.39 C -ATOM 3834 OE1 GLU A 231 18.848 7.061 -1.466 1.00 79.23 O -ATOM 3835 OE2 GLU A 231 18.130 5.923 0.299 1.00 83.58 O1- -ATOM 3836 H GLU A 231 15.091 4.571 -4.125 1.00 0.00 H -ATOM 3837 HA GLU A 231 14.501 7.239 -2.928 1.00 0.00 H -ATOM 3838 HB3 GLU A 231 16.922 7.647 -3.034 1.00 0.00 H -ATOM 3839 HB2 GLU A 231 17.217 6.030 -3.618 1.00 0.00 H -ATOM 3840 HG3 GLU A 231 16.469 5.031 -1.512 1.00 0.00 H -ATOM 3841 HG2 GLU A 231 15.866 6.561 -0.933 1.00 0.00 H -ATOM 3842 N PRO A 232 14.787 8.408 -5.269 1.00 54.06 N -ATOM 3843 CA PRO A 232 14.993 9.034 -6.592 1.00 53.11 C -ATOM 3844 C PRO A 232 16.474 9.044 -7.011 1.00 53.33 C -ATOM 3845 O PRO A 232 17.306 9.583 -6.280 1.00 53.27 O -ATOM 3846 CB PRO A 232 14.415 10.458 -6.456 1.00 52.82 C -ATOM 3847 CG PRO A 232 13.560 10.433 -5.201 1.00 54.31 C -ATOM 3848 CD PRO A 232 14.213 9.369 -4.327 1.00 54.73 C -ATOM 3849 HA PRO A 232 14.396 8.472 -7.307 1.00 0.00 H -ATOM 3850 HB3 PRO A 232 13.832 10.748 -7.332 1.00 0.00 H -ATOM 3851 HB2 PRO A 232 15.199 11.204 -6.345 1.00 0.00 H -ATOM 3852 HG3 PRO A 232 12.553 10.112 -5.467 1.00 0.00 H -ATOM 3853 HG2 PRO A 232 13.476 11.405 -4.714 1.00 0.00 H -ATOM 3854 HD2 PRO A 232 15.015 9.796 -3.724 1.00 0.00 H -ATOM 3855 HD3 PRO A 232 13.463 8.939 -3.662 1.00 0.00 H -ATOM 3856 N ILE A 233 16.772 8.397 -8.151 1.00 52.76 N -ATOM 3857 CA ILE A 233 18.132 8.191 -8.662 1.00 51.32 C -ATOM 3858 C ILE A 233 18.940 9.482 -8.907 1.00 51.49 C -ATOM 3859 O ILE A 233 20.141 9.484 -8.640 1.00 51.33 O -ATOM 3860 CB ILE A 233 18.160 7.273 -9.923 1.00 50.94 C -ATOM 3861 CG1 ILE A 233 19.583 7.043 -10.488 1.00 50.15 C -ATOM 3862 CG2 ILE A 233 17.199 7.736 -11.032 1.00 47.69 C -ATOM 3863 CD1 ILE A 233 19.764 5.746 -11.286 1.00 44.89 C -ATOM 3864 H ILE A 233 16.027 7.988 -8.696 1.00 0.00 H -ATOM 3865 HA ILE A 233 18.663 7.663 -7.872 1.00 0.00 H -ATOM 3866 HB ILE A 233 17.807 6.296 -9.593 1.00 0.00 H -ATOM 3867 HG13 ILE A 233 20.293 7.010 -9.663 1.00 0.00 H -ATOM 3868 HG12 ILE A 233 19.878 7.891 -11.107 1.00 0.00 H -ATOM 3869 HG21 ILE A 233 17.285 7.114 -11.922 1.00 0.00 H -ATOM 3870 HG22 ILE A 233 16.162 7.686 -10.705 1.00 0.00 H -ATOM 3871 HG23 ILE A 233 17.396 8.761 -11.333 1.00 0.00 H -ATOM 3872 HD11 ILE A 233 20.672 5.795 -11.885 1.00 0.00 H -ATOM 3873 HD12 ILE A 233 19.851 4.884 -10.625 1.00 0.00 H -ATOM 3874 HD13 ILE A 233 18.934 5.562 -11.966 1.00 0.00 H -ATOM 3875 N PHE A 234 18.269 10.559 -9.340 1.00 51.77 N -ATOM 3876 CA PHE A 234 18.878 11.865 -9.571 1.00 52.49 C -ATOM 3877 C PHE A 234 18.230 12.923 -8.658 1.00 52.51 C -ATOM 3878 O PHE A 234 17.879 14.003 -9.135 1.00 49.36 O -ATOM 3879 CB PHE A 234 18.800 12.224 -11.071 1.00 52.36 C -ATOM 3880 CG PHE A 234 19.352 11.182 -12.028 1.00 51.46 C -ATOM 3881 CD1 PHE A 234 20.712 10.814 -11.989 1.00 49.42 C -ATOM 3882 CD2 PHE A 234 18.496 10.539 -12.944 1.00 47.57 C -ATOM 3883 CE1 PHE A 234 21.190 9.852 -12.869 1.00 51.46 C -ATOM 3884 CE2 PHE A 234 18.992 9.568 -13.803 1.00 46.99 C -ATOM 3885 CZ PHE A 234 20.336 9.231 -13.770 1.00 45.02 C -ATOM 3886 H PHE A 234 17.276 10.492 -9.535 1.00 0.00 H -ATOM 3887 HA PHE A 234 19.929 11.834 -9.297 1.00 0.00 H -ATOM 3888 HB3 PHE A 234 19.371 13.135 -11.244 1.00 0.00 H -ATOM 3889 HB2 PHE A 234 17.771 12.451 -11.349 1.00 0.00 H -ATOM 3890 HD1 PHE A 234 21.384 11.280 -11.283 1.00 0.00 H -ATOM 3891 HD2 PHE A 234 17.449 10.798 -12.974 1.00 0.00 H -ATOM 3892 HE1 PHE A 234 22.231 9.581 -12.853 1.00 0.00 H -ATOM 3893 HE2 PHE A 234 18.332 9.079 -14.504 1.00 0.00 H -ATOM 3894 HZ PHE A 234 20.719 8.480 -14.446 1.00 0.00 H -ATOM 3895 N HIS A 235 18.111 12.604 -7.354 1.00 55.61 N -ATOM 3896 CA HIS A 235 17.637 13.511 -6.301 1.00 57.77 C -ATOM 3897 C HIS A 235 18.555 14.737 -6.149 1.00 57.75 C -ATOM 3898 O HIS A 235 19.767 14.572 -6.014 1.00 58.16 O -ATOM 3899 CB HIS A 235 17.524 12.745 -4.965 1.00 58.39 C -ATOM 3900 CG HIS A 235 16.962 13.561 -3.825 1.00 62.31 C -ATOM 3901 ND1 HIS A 235 17.754 14.315 -2.975 1.00 65.52 N -ATOM 3902 CD2 HIS A 235 15.670 13.749 -3.387 1.00 67.89 C -ATOM 3903 CE1 HIS A 235 16.940 14.922 -2.109 1.00 69.21 C -ATOM 3904 NE2 HIS A 235 15.659 14.626 -2.300 1.00 71.59 N -ATOM 3905 H HIS A 235 18.395 11.684 -7.046 1.00 0.00 H -ATOM 3906 HA HIS A 235 16.638 13.845 -6.586 1.00 0.00 H -ATOM 3907 HB3 HIS A 235 18.500 12.356 -4.670 1.00 0.00 H -ATOM 3908 HB2 HIS A 235 16.882 11.874 -5.083 1.00 0.00 H -ATOM 3909 HD1 HIS A 235 18.760 14.405 -3.016 1.00 0.00 H -ATOM 3910 HD2 HIS A 235 14.751 13.338 -3.781 1.00 0.00 H -ATOM 3911 HE1 HIS A 235 17.285 15.586 -1.331 1.00 0.00 H -ATOM 3912 N CYS A 236 17.948 15.933 -6.148 1.00 58.63 N -ATOM 3913 CA CYS A 236 18.653 17.212 -6.157 1.00 60.81 C -ATOM 3914 C CYS A 236 17.817 18.290 -5.441 1.00 61.73 C -ATOM 3915 O CYS A 236 16.587 18.216 -5.434 1.00 59.65 O -ATOM 3916 CB CYS A 236 19.007 17.607 -7.609 1.00 59.64 C -ATOM 3917 SG CYS A 236 20.082 19.064 -7.698 1.00 64.11 S -ATOM 3918 H CYS A 236 16.942 15.980 -6.228 1.00 0.00 H -ATOM 3919 HA CYS A 236 19.580 17.100 -5.592 1.00 0.00 H -ATOM 3920 HB3 CYS A 236 18.096 17.813 -8.170 1.00 0.00 H -ATOM 3921 HB2 CYS A 236 19.515 16.788 -8.119 1.00 0.00 H -ATOM 3922 HG CYS A 236 20.214 19.067 -9.027 1.00 0.00 H -ATOM 3923 N ARG A 237 18.514 19.289 -4.875 1.00 65.47 N -ATOM 3924 CA ARG A 237 17.951 20.490 -4.256 1.00 69.21 C -ATOM 3925 C ARG A 237 17.307 21.438 -5.298 1.00 72.27 C -ATOM 3926 O ARG A 237 17.677 21.419 -6.473 1.00 72.09 O -ATOM 3927 CB ARG A 237 19.084 21.160 -3.444 1.00 69.67 C -ATOM 3928 CG ARG A 237 18.676 22.410 -2.638 0.00 69.17 C -ATOM 3929 CD ARG A 237 19.845 23.032 -1.861 0.00 69.14 C -ATOM 3930 NE ARG A 237 19.458 24.298 -1.220 0.00 69.09 N -ATOM 3931 CZ ARG A 237 19.307 25.487 -1.830 0.00 69.04 C -ATOM 3932 NH1 ARG A 237 19.534 25.644 -3.141 0.00 69.01 N -ATOM 3933 NH2 ARG A 237 18.917 26.544 -1.108 0.00 68.99 N1+ -ATOM 3934 H ARG A 237 19.520 19.284 -4.962 1.00 0.00 H -ATOM 3935 HA ARG A 237 17.172 20.170 -3.562 1.00 0.00 H -ATOM 3936 HB3 ARG A 237 19.898 21.415 -4.122 1.00 0.00 H -ATOM 3937 HB2 ARG A 237 19.502 20.429 -2.750 1.00 0.00 H -ATOM 3938 HG3 ARG A 237 17.926 22.078 -1.920 1.00 0.00 H -ATOM 3939 HG2 ARG A 237 18.199 23.177 -3.244 1.00 0.00 H -ATOM 3940 HD3 ARG A 237 20.767 23.098 -2.440 1.00 0.00 H -ATOM 3941 HD2 ARG A 237 20.060 22.373 -1.020 1.00 0.00 H -ATOM 3942 HE ARG A 237 19.241 24.236 -0.236 1.00 0.00 H -ATOM 3943 HH12 ARG A 237 19.393 26.537 -3.587 1.00 0.00 H -ATOM 3944 HH11 ARG A 237 19.805 24.848 -3.719 1.00 0.00 H -ATOM 3945 HH22 ARG A 237 18.791 27.444 -1.549 1.00 0.00 H -ATOM 3946 HH21 ARG A 237 18.741 26.451 -0.119 1.00 0.00 H -ATOM 3947 N GLN A 238 16.340 22.241 -4.829 1.00 76.47 N -ATOM 3948 CA GLN A 238 15.572 23.213 -5.611 1.00 79.58 C -ATOM 3949 C GLN A 238 16.340 24.532 -5.859 1.00 81.52 C -ATOM 3950 O GLN A 238 17.079 24.978 -4.981 1.00 82.48 O -ATOM 3951 CB GLN A 238 14.269 23.517 -4.834 1.00 79.51 C -ATOM 3952 CG GLN A 238 13.324 22.307 -4.673 0.00 79.33 C -ATOM 3953 CD GLN A 238 12.132 22.588 -3.754 0.00 79.36 C -ATOM 3954 OE1 GLN A 238 11.637 23.711 -3.681 0.00 79.35 O -ATOM 3955 NE2 GLN A 238 11.641 21.556 -3.065 0.00 79.37 N -ATOM 3956 H GLN A 238 16.107 22.201 -3.848 1.00 0.00 H -ATOM 3957 HA GLN A 238 15.316 22.767 -6.574 1.00 0.00 H -ATOM 3958 HB3 GLN A 238 13.722 24.314 -5.338 1.00 0.00 H -ATOM 3959 HB2 GLN A 238 14.524 23.909 -3.847 1.00 0.00 H -ATOM 3960 HG3 GLN A 238 13.868 21.445 -4.284 1.00 0.00 H -ATOM 3961 HG2 GLN A 238 12.931 22.021 -5.647 1.00 0.00 H -ATOM 3962 HE22 GLN A 238 10.847 21.690 -2.457 1.00 0.00 H -ATOM 3963 HE21 GLN A 238 12.058 20.640 -3.142 1.00 0.00 H -ATOM 3964 N GLU A 239 16.058 25.168 -7.013 1.00 83.62 N -ATOM 3965 CA GLU A 239 16.318 26.576 -7.381 1.00 84.73 C -ATOM 3966 C GLU A 239 17.773 27.061 -7.562 1.00 85.52 C -ATOM 3967 O GLU A 239 17.936 28.146 -8.122 1.00 86.64 O -ATOM 3968 CB GLU A 239 15.611 27.548 -6.406 1.00 85.11 C -ATOM 3969 CG GLU A 239 14.076 27.476 -6.419 0.00 84.81 C -ATOM 3970 CD GLU A 239 13.474 28.541 -5.501 0.00 84.90 C -ATOM 3971 OE1 GLU A 239 13.751 29.735 -5.753 0.00 84.88 O -ATOM 3972 OE2 GLU A 239 12.755 28.144 -4.559 0.00 84.90 O1- -ATOM 3973 H GLU A 239 15.457 24.685 -7.665 1.00 0.00 H -ATOM 3974 HA GLU A 239 15.858 26.701 -8.363 1.00 0.00 H -ATOM 3975 HB3 GLU A 239 15.904 28.574 -6.635 1.00 0.00 H -ATOM 3976 HB2 GLU A 239 15.966 27.376 -5.388 1.00 0.00 H -ATOM 3977 HG3 GLU A 239 13.734 26.490 -6.107 1.00 0.00 H -ATOM 3978 HG2 GLU A 239 13.698 27.639 -7.428 1.00 0.00 H -ATOM 3979 N ASP A 240 18.777 26.305 -7.089 1.00 39.20 N -ATOM 3980 CA ASP A 240 20.208 26.654 -6.906 1.00 38.03 C -ATOM 3981 C ASP A 240 20.938 27.371 -8.064 1.00 38.61 C -ATOM 3982 O ASP A 240 22.007 27.942 -7.848 1.00 38.19 O -ATOM 3983 CB ASP A 240 21.088 25.438 -6.480 1.00 0.00 C -ATOM 3984 CG ASP A 240 20.360 24.108 -6.269 1.00 0.00 C -ATOM 3985 OD1 ASP A 240 19.940 23.513 -7.287 1.00 0.00 O -ATOM 3986 OD2 ASP A 240 20.237 23.718 -5.090 1.00 0.00 O1- -ATOM 3987 HB2 ASP A 240 21.897 25.236 -7.185 1.00 0.00 H -ATOM 3988 HB3 ASP A 240 21.613 25.686 -5.558 1.00 0.00 H -ATOM 3989 H ASP A 240 18.522 25.414 -6.682 1.00 0.00 H -ATOM 3990 HA ASP A 240 20.217 27.363 -6.077 1.00 0.00 H -ATOM 3991 N ILE A 241 20.378 27.261 -9.270 1.00 39.83 N -ATOM 3992 CA ILE A 241 21.042 27.430 -10.549 1.00 39.77 C -ATOM 3993 C ILE A 241 20.571 28.665 -11.349 1.00 40.23 C -ATOM 3994 O ILE A 241 21.107 28.889 -12.434 1.00 39.92 O -ATOM 3995 CB ILE A 241 20.730 26.160 -11.381 1.00 0.00 C -ATOM 3996 CG1 ILE A 241 19.217 25.969 -11.696 1.00 0.00 C -ATOM 3997 CG2 ILE A 241 21.372 24.904 -10.753 1.00 0.00 C -ATOM 3998 CD1 ILE A 241 18.429 25.046 -10.751 1.00 0.00 C -ATOM 3999 HB ILE A 241 21.227 26.280 -12.345 1.00 0.00 H -ATOM 4000 HG12 ILE A 241 18.681 26.913 -11.776 1.00 0.00 H -ATOM 4001 HG13 ILE A 241 19.150 25.561 -12.695 1.00 0.00 H -ATOM 4002 HG21 ILE A 241 21.183 24.019 -11.357 1.00 0.00 H -ATOM 4003 HG22 ILE A 241 22.449 25.022 -10.648 1.00 0.00 H -ATOM 4004 HG23 ILE A 241 20.991 24.691 -9.754 1.00 0.00 H -ATOM 4005 HD11 ILE A 241 17.365 25.276 -10.785 1.00 0.00 H -ATOM 4006 HD12 ILE A 241 18.546 24.003 -11.043 1.00 0.00 H -ATOM 4007 HD13 ILE A 241 18.743 25.135 -9.713 1.00 0.00 H -ATOM 4008 H ILE A 241 19.473 26.814 -9.322 1.00 0.00 H -ATOM 4009 HA ILE A 241 22.121 27.517 -10.412 1.00 0.00 H -ATOM 4010 N LYS A 242 19.592 29.427 -10.819 1.00 40.52 N -ATOM 4011 CA LYS A 242 18.934 30.587 -11.442 1.00 40.12 C -ATOM 4012 C LYS A 242 18.064 30.148 -12.638 1.00 40.07 C -ATOM 4013 O LYS A 242 18.424 30.401 -13.787 1.00 39.51 O -ATOM 4014 CB LYS A 242 19.959 31.699 -11.795 1.00 0.00 C -ATOM 4015 CG LYS A 242 20.692 32.271 -10.563 1.00 0.00 C -ATOM 4016 CD LYS A 242 22.131 32.758 -10.825 1.00 0.00 C -ATOM 4017 CE LYS A 242 23.204 31.653 -10.773 1.00 0.00 C -ATOM 4018 NZ LYS A 242 23.261 30.843 -12.003 1.00 0.00 N1+ -ATOM 4019 HB2 LYS A 242 20.676 31.337 -12.528 1.00 0.00 H -ATOM 4020 HB3 LYS A 242 19.450 32.523 -12.298 1.00 0.00 H -ATOM 4021 HG2 LYS A 242 20.109 33.113 -10.188 1.00 0.00 H -ATOM 4022 HG3 LYS A 242 20.706 31.554 -9.742 1.00 0.00 H -ATOM 4023 HD2 LYS A 242 22.177 33.271 -11.787 1.00 0.00 H -ATOM 4024 HD3 LYS A 242 22.379 33.517 -10.083 1.00 0.00 H -ATOM 4025 HE2 LYS A 242 24.184 32.113 -10.648 1.00 0.00 H -ATOM 4026 HE3 LYS A 242 23.050 31.002 -9.912 1.00 0.00 H -ATOM 4027 HZ1 LYS A 242 22.382 30.359 -12.138 1.00 0.00 H -ATOM 4028 HZ2 LYS A 242 23.440 31.441 -12.795 1.00 0.00 H -ATOM 4029 HZ3 LYS A 242 24.003 30.161 -11.923 1.00 0.00 H -ATOM 4030 H LYS A 242 19.225 29.162 -9.914 1.00 0.00 H -ATOM 4031 HA LYS A 242 18.253 30.995 -10.693 1.00 0.00 H -ATOM 4032 N THR A 243 16.952 29.462 -12.315 1.00 39.24 N -ATOM 4033 CA THR A 243 16.013 28.802 -13.232 1.00 39.28 C -ATOM 4034 C THR A 243 15.177 29.771 -14.125 1.00 39.02 C -ATOM 4035 O THR A 243 15.395 30.981 -14.085 1.00 37.21 O -ATOM 4036 CB THR A 243 15.108 27.826 -12.412 1.00 0.00 C -ATOM 4037 OG1 THR A 243 14.350 26.950 -13.229 1.00 0.00 O -ATOM 4038 CG2 THR A 243 14.119 28.528 -11.463 1.00 0.00 C -ATOM 4039 HB THR A 243 15.756 27.189 -11.808 1.00 0.00 H -ATOM 4040 HG1 THR A 243 14.948 26.341 -13.675 1.00 0.00 H -ATOM 4041 HG21 THR A 243 14.637 29.191 -10.769 1.00 0.00 H -ATOM 4042 HG22 THR A 243 13.383 29.122 -12.005 1.00 0.00 H -ATOM 4043 HG23 THR A 243 13.571 27.799 -10.863 1.00 0.00 H -ATOM 4044 H THR A 243 16.750 29.324 -11.336 1.00 0.00 H -ATOM 4045 HA THR A 243 16.614 28.193 -13.909 1.00 0.00 H -ATOM 4046 N SER A 244 14.270 29.194 -14.937 1.00 86.11 N -ATOM 4047 CA SER A 244 13.478 29.736 -16.056 1.00 86.07 C -ATOM 4048 C SER A 244 14.124 29.415 -17.416 1.00 85.26 C -ATOM 4049 O SER A 244 13.402 29.144 -18.375 1.00 85.69 O -ATOM 4050 CB SER A 244 13.032 31.211 -15.892 1.00 86.52 C -ATOM 4051 OG SER A 244 14.018 32.146 -16.289 1.00 86.47 O -ATOM 4052 HA SER A 244 12.563 29.143 -16.021 1.00 0.00 H -ATOM 4053 HB3 SER A 244 12.725 31.417 -14.866 1.00 0.00 H -ATOM 4054 HB2 SER A 244 12.154 31.390 -16.512 1.00 0.00 H -ATOM 4055 HG SER A 244 14.739 32.100 -15.652 1.00 0.00 H -ATOM 4056 H SER A 244 14.164 28.194 -14.825 1.00 0.00 H -ATOM 4057 N ASN A 245 15.467 29.372 -17.444 1.00 83.09 N -ATOM 4058 CA ASN A 245 16.284 28.791 -18.510 1.00 80.73 C -ATOM 4059 C ASN A 245 16.240 27.242 -18.456 1.00 77.41 C -ATOM 4060 O ASN A 245 15.947 26.688 -17.394 1.00 76.67 O -ATOM 4061 CB ASN A 245 17.731 29.357 -18.406 1.00 81.67 C -ATOM 4062 CG ASN A 245 18.528 29.005 -17.137 1.00 83.09 C -ATOM 4063 OD1 ASN A 245 17.974 28.604 -16.118 1.00 84.51 O -ATOM 4064 ND2 ASN A 245 19.851 29.167 -17.196 1.00 83.47 N -ATOM 4065 H ASN A 245 15.972 29.596 -16.597 1.00 0.00 H -ATOM 4066 HA ASN A 245 15.857 29.121 -19.458 1.00 0.00 H -ATOM 4067 HB3 ASN A 245 17.694 30.444 -18.483 1.00 0.00 H -ATOM 4068 HB2 ASN A 245 18.323 29.023 -19.257 1.00 0.00 H -ATOM 4069 HD22 ASN A 245 20.414 28.952 -16.386 1.00 0.00 H -ATOM 4070 HD21 ASN A 245 20.295 29.503 -18.038 1.00 0.00 H -ATOM 4071 N PRO A 246 16.565 26.557 -19.576 1.00 73.51 N -ATOM 4072 CA PRO A 246 16.655 25.085 -19.584 1.00 70.45 C -ATOM 4073 C PRO A 246 17.869 24.504 -18.833 1.00 67.03 C -ATOM 4074 O PRO A 246 17.803 23.340 -18.443 1.00 66.23 O -ATOM 4075 CB PRO A 246 16.706 24.736 -21.077 1.00 70.32 C -ATOM 4076 CG PRO A 246 17.358 25.948 -21.724 1.00 72.63 C -ATOM 4077 CD PRO A 246 16.788 27.107 -20.916 1.00 73.71 C -ATOM 4078 HA PRO A 246 15.755 24.651 -19.145 1.00 0.00 H -ATOM 4079 HB3 PRO A 246 15.689 24.617 -21.453 1.00 0.00 H -ATOM 4080 HB2 PRO A 246 17.242 23.812 -21.289 1.00 0.00 H -ATOM 4081 HG3 PRO A 246 17.169 26.031 -22.794 1.00 0.00 H -ATOM 4082 HG2 PRO A 246 18.440 25.899 -21.582 1.00 0.00 H -ATOM 4083 HD2 PRO A 246 17.460 27.963 -20.946 1.00 0.00 H -ATOM 4084 HD3 PRO A 246 15.826 27.418 -21.326 1.00 0.00 H -ATOM 4085 N TYR A 247 18.942 25.295 -18.652 1.00 62.92 N -ATOM 4086 CA TYR A 247 20.170 24.860 -17.989 1.00 61.50 C -ATOM 4087 C TYR A 247 20.000 24.816 -16.465 1.00 61.34 C -ATOM 4088 O TYR A 247 19.656 25.834 -15.864 1.00 62.85 O -ATOM 4089 CB TYR A 247 21.340 25.772 -18.405 1.00 61.66 C -ATOM 4090 CG TYR A 247 22.711 25.283 -17.968 1.00 60.68 C -ATOM 4091 CD1 TYR A 247 23.325 24.212 -18.652 1.00 58.55 C -ATOM 4092 CD2 TYR A 247 23.382 25.897 -16.890 1.00 57.85 C -ATOM 4093 CE1 TYR A 247 24.610 23.774 -18.278 1.00 56.07 C -ATOM 4094 CE2 TYR A 247 24.666 25.458 -16.515 1.00 58.42 C -ATOM 4095 CZ TYR A 247 25.285 24.403 -17.215 1.00 59.00 C -ATOM 4096 OH TYR A 247 26.548 24.012 -16.884 1.00 58.13 O -ATOM 4097 H TYR A 247 18.929 26.246 -18.991 1.00 0.00 H -ATOM 4098 HA TYR A 247 20.399 23.855 -18.340 1.00 0.00 H -ATOM 4099 HB3 TYR A 247 21.180 26.787 -18.041 1.00 0.00 H -ATOM 4100 HB2 TYR A 247 21.362 25.854 -19.489 1.00 0.00 H -ATOM 4101 HD1 TYR A 247 22.816 23.731 -19.474 1.00 0.00 H -ATOM 4102 HD2 TYR A 247 22.919 26.714 -16.356 1.00 0.00 H -ATOM 4103 HE1 TYR A 247 25.083 22.966 -18.819 1.00 0.00 H -ATOM 4104 HE2 TYR A 247 25.185 25.947 -15.703 1.00 0.00 H -ATOM 4105 HH TYR A 247 27.000 24.651 -16.316 1.00 0.00 H -ATOM 4106 N HIS A 248 20.275 23.639 -15.880 1.00 60.78 N -ATOM 4107 CA HIS A 248 20.241 23.409 -14.440 1.00 61.08 C -ATOM 4108 C HIS A 248 21.509 22.642 -14.041 1.00 58.91 C -ATOM 4109 O HIS A 248 21.553 21.419 -14.179 1.00 58.81 O -ATOM 4110 CB HIS A 248 18.923 22.707 -14.017 1.00 63.68 C -ATOM 4111 CG HIS A 248 17.640 23.374 -14.479 1.00 68.18 C -ATOM 4112 ND1 HIS A 248 16.891 22.894 -15.539 1.00 72.43 N -ATOM 4113 CD2 HIS A 248 16.944 24.477 -14.027 1.00 71.25 C -ATOM 4114 CE1 HIS A 248 15.847 23.711 -15.699 1.00 75.22 C -ATOM 4115 NE2 HIS A 248 15.814 24.697 -14.815 1.00 73.61 N -ATOM 4116 H HIS A 248 20.558 22.853 -16.449 1.00 0.00 H -ATOM 4117 HA HIS A 248 20.299 24.368 -13.934 1.00 0.00 H -ATOM 4118 HB3 HIS A 248 18.886 22.625 -12.931 1.00 0.00 H -ATOM 4119 HB2 HIS A 248 18.914 21.682 -14.387 1.00 0.00 H -ATOM 4120 HD1 HIS A 248 17.108 22.093 -16.115 1.00 0.00 H -ATOM 4121 HD2 HIS A 248 17.144 25.140 -13.206 1.00 0.00 H -ATOM 4122 HE1 HIS A 248 15.109 23.588 -16.477 1.00 0.00 H -ATOM 4123 N HIS A 249 22.521 23.402 -13.582 1.00 56.95 N -ATOM 4124 CA HIS A 249 23.855 22.943 -13.185 1.00 56.40 C -ATOM 4125 C HIS A 249 23.856 21.816 -12.138 1.00 55.36 C -ATOM 4126 O HIS A 249 24.440 20.771 -12.403 1.00 54.76 O -ATOM 4127 CB HIS A 249 24.710 24.153 -12.741 1.00 56.04 C -ATOM 4128 CG HIS A 249 26.073 23.825 -12.174 1.00 55.49 C -ATOM 4129 ND1 HIS A 249 26.290 23.568 -10.830 1.00 54.60 N -ATOM 4130 CD2 HIS A 249 27.307 23.718 -12.772 1.00 59.89 C -ATOM 4131 CE1 HIS A 249 27.589 23.297 -10.683 1.00 57.38 C -ATOM 4132 NE2 HIS A 249 28.270 23.370 -11.821 1.00 62.10 N -ATOM 4133 H HIS A 249 22.379 24.400 -13.522 1.00 0.00 H -ATOM 4134 HA HIS A 249 24.323 22.531 -14.082 1.00 0.00 H -ATOM 4135 HB3 HIS A 249 24.177 24.739 -11.996 1.00 0.00 H -ATOM 4136 HB2 HIS A 249 24.858 24.820 -13.590 1.00 0.00 H -ATOM 4137 HD1 HIS A 249 25.588 23.567 -10.091 1.00 0.00 H -ATOM 4138 HD2 HIS A 249 27.568 23.844 -13.812 1.00 0.00 H -ATOM 4139 HE1 HIS A 249 28.040 23.046 -9.735 1.00 0.00 H -ATOM 4140 N ASP A 250 23.223 22.028 -10.972 1.00 54.49 N -ATOM 4141 CA ASP A 250 23.252 21.062 -9.863 1.00 55.10 C -ATOM 4142 C ASP A 250 22.518 19.742 -10.176 1.00 52.74 C -ATOM 4143 O ASP A 250 22.877 18.713 -9.604 1.00 53.90 O -ATOM 4144 CB ASP A 250 22.825 21.638 -8.490 1.00 57.58 C -ATOM 4145 CG ASP A 250 23.623 22.854 -7.989 1.00 61.50 C -ATOM 4146 OD1 ASP A 250 24.237 23.566 -8.816 1.00 65.61 O -ATOM 4147 OD2 ASP A 250 23.568 23.081 -6.762 1.00 68.93 O1- -ATOM 4148 H ASP A 250 22.779 22.915 -10.782 1.00 0.00 H -ATOM 4149 HA ASP A 250 24.303 20.792 -9.743 1.00 0.00 H -ATOM 4150 HB3 ASP A 250 22.924 20.852 -7.740 1.00 0.00 H -ATOM 4151 HB2 ASP A 250 21.775 21.923 -8.527 1.00 0.00 H -ATOM 4152 N GLN A 251 21.547 19.775 -11.107 1.00 50.89 N -ATOM 4153 CA GLN A 251 20.884 18.582 -11.631 1.00 49.76 C -ATOM 4154 C GLN A 251 21.800 17.779 -12.577 1.00 49.30 C -ATOM 4155 O GLN A 251 21.812 16.552 -12.488 1.00 49.13 O -ATOM 4156 CB GLN A 251 19.557 18.980 -12.315 1.00 50.04 C -ATOM 4157 CG GLN A 251 18.682 17.786 -12.751 1.00 48.79 C -ATOM 4158 CD GLN A 251 18.241 16.921 -11.572 1.00 49.99 C -ATOM 4159 OE1 GLN A 251 17.605 17.413 -10.645 1.00 46.75 O -ATOM 4160 NE2 GLN A 251 18.564 15.629 -11.608 1.00 45.81 N -ATOM 4161 H GLN A 251 21.297 20.656 -11.534 1.00 0.00 H -ATOM 4162 HA GLN A 251 20.656 17.944 -10.775 1.00 0.00 H -ATOM 4163 HB3 GLN A 251 19.764 19.600 -13.187 1.00 0.00 H -ATOM 4164 HB2 GLN A 251 18.978 19.613 -11.640 1.00 0.00 H -ATOM 4165 HG3 GLN A 251 19.209 17.167 -13.476 1.00 0.00 H -ATOM 4166 HG2 GLN A 251 17.791 18.149 -13.258 1.00 0.00 H -ATOM 4167 HE22 GLN A 251 18.296 15.025 -10.842 1.00 0.00 H -ATOM 4168 HE21 GLN A 251 19.083 15.249 -12.386 1.00 0.00 H -ATOM 4169 N LEU A 252 22.569 18.480 -13.433 1.00 48.66 N -ATOM 4170 CA LEU A 252 23.601 17.900 -14.301 1.00 48.52 C -ATOM 4171 C LEU A 252 24.760 17.290 -13.498 1.00 47.49 C -ATOM 4172 O LEU A 252 25.187 16.188 -13.834 1.00 47.64 O -ATOM 4173 CB LEU A 252 24.127 18.963 -15.291 1.00 47.73 C -ATOM 4174 CG LEU A 252 23.150 19.289 -16.439 1.00 48.27 C -ATOM 4175 CD1 LEU A 252 23.535 20.612 -17.134 1.00 46.23 C -ATOM 4176 CD2 LEU A 252 23.023 18.117 -17.437 1.00 44.68 C -ATOM 4177 H LEU A 252 22.496 19.489 -13.451 1.00 0.00 H -ATOM 4178 HA LEU A 252 23.141 17.088 -14.867 1.00 0.00 H -ATOM 4179 HB3 LEU A 252 25.075 18.644 -15.726 1.00 0.00 H -ATOM 4180 HB2 LEU A 252 24.359 19.872 -14.739 1.00 0.00 H -ATOM 4181 HG LEU A 252 22.168 19.452 -15.995 1.00 0.00 H -ATOM 4182 HD11 LEU A 252 22.673 21.275 -17.212 1.00 0.00 H -ATOM 4183 HD12 LEU A 252 24.306 21.159 -16.589 1.00 0.00 H -ATOM 4184 HD13 LEU A 252 23.922 20.455 -18.139 1.00 0.00 H -ATOM 4185 HD21 LEU A 252 23.024 18.447 -18.476 1.00 0.00 H -ATOM 4186 HD22 LEU A 252 23.834 17.397 -17.327 1.00 0.00 H -ATOM 4187 HD23 LEU A 252 22.092 17.575 -17.277 1.00 0.00 H -ATOM 4188 N ASP A 253 25.198 17.984 -12.430 1.00 48.94 N -ATOM 4189 CA ASP A 253 26.183 17.535 -11.440 1.00 48.67 C -ATOM 4190 C ASP A 253 25.795 16.174 -10.833 1.00 48.74 C -ATOM 4191 O ASP A 253 26.606 15.251 -10.880 1.00 48.77 O -ATOM 4192 CB ASP A 253 26.401 18.609 -10.341 1.00 49.82 C -ATOM 4193 CG ASP A 253 27.377 18.234 -9.217 1.00 51.19 C -ATOM 4194 OD1 ASP A 253 28.406 17.593 -9.521 1.00 47.92 O -ATOM 4195 OD2 ASP A 253 27.105 18.648 -8.070 1.00 59.52 O1- -ATOM 4196 H ASP A 253 24.794 18.895 -12.252 1.00 0.00 H -ATOM 4197 HA ASP A 253 27.124 17.400 -11.976 1.00 0.00 H -ATOM 4198 HB3 ASP A 253 25.440 18.810 -9.873 1.00 0.00 H -ATOM 4199 HB2 ASP A 253 26.728 19.550 -10.784 1.00 0.00 H -ATOM 4200 N ARG A 254 24.551 16.070 -10.333 1.00 49.84 N -ATOM 4201 CA ARG A 254 23.978 14.847 -9.772 1.00 50.40 C -ATOM 4202 C ARG A 254 23.897 13.681 -10.777 1.00 48.77 C -ATOM 4203 O ARG A 254 24.161 12.546 -10.381 1.00 49.71 O -ATOM 4204 CB ARG A 254 22.614 15.170 -9.120 1.00 50.67 C -ATOM 4205 CG ARG A 254 21.823 13.940 -8.638 1.00 53.88 C -ATOM 4206 CD ARG A 254 22.487 13.187 -7.470 1.00 53.19 C -ATOM 4207 NE ARG A 254 21.854 11.884 -7.218 1.00 56.32 N -ATOM 4208 CZ ARG A 254 22.042 11.117 -6.130 1.00 59.10 C -ATOM 4209 NH1 ARG A 254 22.847 11.504 -5.131 1.00 63.74 N -ATOM 4210 NH2 ARG A 254 21.415 9.937 -6.048 1.00 59.15 N1+ -ATOM 4211 H ARG A 254 23.950 16.885 -10.333 1.00 0.00 H -ATOM 4212 HA ARG A 254 24.660 14.541 -8.978 1.00 0.00 H -ATOM 4213 HB3 ARG A 254 21.993 15.703 -9.842 1.00 0.00 H -ATOM 4214 HB2 ARG A 254 22.762 15.861 -8.289 1.00 0.00 H -ATOM 4215 HG3 ARG A 254 21.562 13.269 -9.454 1.00 0.00 H -ATOM 4216 HG2 ARG A 254 20.875 14.339 -8.282 1.00 0.00 H -ATOM 4217 HD3 ARG A 254 22.278 13.760 -6.566 1.00 0.00 H -ATOM 4218 HD2 ARG A 254 23.572 13.123 -7.547 1.00 0.00 H -ATOM 4219 HE ARG A 254 21.284 11.512 -7.964 1.00 0.00 H -ATOM 4220 HH12 ARG A 254 22.979 10.919 -4.319 1.00 0.00 H -ATOM 4221 HH11 ARG A 254 23.319 12.395 -5.182 1.00 0.00 H -ATOM 4222 HH22 ARG A 254 21.519 9.344 -5.237 1.00 0.00 H -ATOM 4223 HH21 ARG A 254 20.837 9.617 -6.817 1.00 0.00 H -ATOM 4224 N ILE A 255 23.566 13.975 -12.046 1.00 47.57 N -ATOM 4225 CA ILE A 255 23.562 12.992 -13.132 1.00 47.72 C -ATOM 4226 C ILE A 255 24.970 12.443 -13.438 1.00 47.63 C -ATOM 4227 O ILE A 255 25.093 11.240 -13.649 1.00 46.85 O -ATOM 4228 CB ILE A 255 22.871 13.537 -14.421 1.00 47.44 C -ATOM 4229 CG1 ILE A 255 21.348 13.681 -14.194 1.00 48.60 C -ATOM 4230 CG2 ILE A 255 23.126 12.721 -15.710 1.00 47.13 C -ATOM 4231 CD1 ILE A 255 20.652 14.613 -15.195 1.00 43.46 C -ATOM 4232 H ILE A 255 23.351 14.930 -12.301 1.00 0.00 H -ATOM 4233 HA ILE A 255 22.976 12.141 -12.786 1.00 0.00 H -ATOM 4234 HB ILE A 255 23.268 14.537 -14.598 1.00 0.00 H -ATOM 4235 HG13 ILE A 255 21.144 14.052 -13.189 1.00 0.00 H -ATOM 4236 HG12 ILE A 255 20.879 12.697 -14.238 1.00 0.00 H -ATOM 4237 HG21 ILE A 255 22.575 13.131 -16.557 1.00 0.00 H -ATOM 4238 HG22 ILE A 255 24.177 12.725 -15.999 1.00 0.00 H -ATOM 4239 HG23 ILE A 255 22.815 11.682 -15.589 1.00 0.00 H -ATOM 4240 HD11 ILE A 255 19.746 15.034 -14.761 1.00 0.00 H -ATOM 4241 HD12 ILE A 255 21.294 15.445 -15.485 1.00 0.00 H -ATOM 4242 HD13 ILE A 255 20.363 14.078 -16.101 1.00 0.00 H -ATOM 4243 N PHE A 256 26.003 13.302 -13.396 1.00 49.59 N -ATOM 4244 CA PHE A 256 27.400 12.909 -13.601 1.00 49.58 C -ATOM 4245 C PHE A 256 28.015 12.190 -12.385 1.00 50.62 C -ATOM 4246 O PHE A 256 28.910 11.373 -12.582 1.00 51.58 O -ATOM 4247 CB PHE A 256 28.245 14.138 -13.987 1.00 50.12 C -ATOM 4248 CG PHE A 256 27.778 14.934 -15.194 1.00 49.75 C -ATOM 4249 CD1 PHE A 256 27.331 14.297 -16.374 1.00 49.09 C -ATOM 4250 CD2 PHE A 256 27.918 16.339 -15.189 1.00 45.31 C -ATOM 4251 CE1 PHE A 256 26.954 15.059 -17.472 1.00 49.82 C -ATOM 4252 CE2 PHE A 256 27.525 17.080 -16.292 1.00 49.11 C -ATOM 4253 CZ PHE A 256 27.040 16.444 -17.427 1.00 51.09 C -ATOM 4254 H PHE A 256 25.833 14.284 -13.221 1.00 0.00 H -ATOM 4255 HA PHE A 256 27.432 12.199 -14.428 1.00 0.00 H -ATOM 4256 HB3 PHE A 256 29.274 13.833 -14.178 1.00 0.00 H -ATOM 4257 HB2 PHE A 256 28.276 14.817 -13.135 1.00 0.00 H -ATOM 4258 HD1 PHE A 256 27.265 13.222 -16.431 1.00 0.00 H -ATOM 4259 HD2 PHE A 256 28.302 16.846 -14.315 1.00 0.00 H -ATOM 4260 HE1 PHE A 256 26.595 14.573 -18.367 1.00 0.00 H -ATOM 4261 HE2 PHE A 256 27.601 18.156 -16.260 1.00 0.00 H -ATOM 4262 HZ PHE A 256 26.742 17.025 -18.287 1.00 0.00 H -ATOM 4263 N ASN A 257 27.522 12.462 -11.161 1.00 50.98 N -ATOM 4264 CA ASN A 257 27.896 11.741 -9.935 1.00 54.02 C -ATOM 4265 C ASN A 257 27.354 10.299 -9.901 1.00 53.02 C -ATOM 4266 O ASN A 257 27.913 9.480 -9.172 1.00 53.25 O -ATOM 4267 CB ASN A 257 27.412 12.527 -8.690 1.00 56.17 C -ATOM 4268 CG ASN A 257 28.282 13.738 -8.338 1.00 61.96 C -ATOM 4269 OD1 ASN A 257 29.507 13.645 -8.320 1.00 70.85 O -ATOM 4270 ND2 ASN A 257 27.656 14.872 -8.020 1.00 68.35 N -ATOM 4271 H ASN A 257 26.818 13.183 -11.061 1.00 0.00 H -ATOM 4272 HA ASN A 257 28.986 11.714 -9.941 1.00 0.00 H -ATOM 4273 HB3 ASN A 257 27.456 11.883 -7.810 1.00 0.00 H -ATOM 4274 HB2 ASN A 257 26.366 12.813 -8.798 1.00 0.00 H -ATOM 4275 HD22 ASN A 257 28.190 15.707 -7.820 1.00 0.00 H -ATOM 4276 HD21 ASN A 257 26.649 14.932 -8.044 1.00 0.00 H -ATOM 4277 N VAL A 258 26.298 10.015 -10.680 1.00 54.28 N -ATOM 4278 CA VAL A 258 25.639 8.713 -10.738 1.00 53.18 C -ATOM 4279 C VAL A 258 26.017 7.928 -12.008 1.00 53.88 C -ATOM 4280 O VAL A 258 26.227 6.725 -11.894 1.00 51.09 O -ATOM 4281 CB VAL A 258 24.097 8.886 -10.662 1.00 53.78 C -ATOM 4282 CG1 VAL A 258 23.269 7.638 -11.037 1.00 52.05 C -ATOM 4283 CG2 VAL A 258 23.673 9.379 -9.267 1.00 49.71 C -ATOM 4284 H VAL A 258 25.889 10.747 -11.243 1.00 0.00 H -ATOM 4285 HA VAL A 258 25.941 8.104 -9.883 1.00 0.00 H -ATOM 4286 HB VAL A 258 23.826 9.679 -11.359 1.00 0.00 H -ATOM 4287 HG11 VAL A 258 22.214 7.805 -10.834 1.00 0.00 H -ATOM 4288 HG12 VAL A 258 23.345 7.392 -12.097 1.00 0.00 H -ATOM 4289 HG13 VAL A 258 23.581 6.765 -10.466 1.00 0.00 H -ATOM 4290 HG21 VAL A 258 22.611 9.614 -9.244 1.00 0.00 H -ATOM 4291 HG22 VAL A 258 23.865 8.624 -8.505 1.00 0.00 H -ATOM 4292 HG23 VAL A 258 24.205 10.283 -8.973 1.00 0.00 H -ATOM 4293 N MET A 259 26.093 8.592 -13.175 1.00 55.02 N -ATOM 4294 CA MET A 259 26.353 7.960 -14.476 1.00 55.07 C -ATOM 4295 C MET A 259 27.820 8.060 -14.928 1.00 55.84 C -ATOM 4296 O MET A 259 28.215 7.290 -15.802 1.00 56.48 O -ATOM 4297 CB MET A 259 25.470 8.617 -15.565 1.00 55.08 C -ATOM 4298 CG MET A 259 23.953 8.539 -15.330 1.00 54.61 C -ATOM 4299 SD MET A 259 23.235 6.880 -15.172 1.00 56.14 S -ATOM 4300 CE MET A 259 23.758 6.143 -16.741 1.00 46.39 C -ATOM 4301 H MET A 259 25.888 9.583 -13.200 1.00 0.00 H -ATOM 4302 HA MET A 259 26.105 6.898 -14.428 1.00 0.00 H -ATOM 4303 HB3 MET A 259 25.692 8.174 -16.537 1.00 0.00 H -ATOM 4304 HB2 MET A 259 25.747 9.667 -15.673 1.00 0.00 H -ATOM 4305 HG3 MET A 259 23.440 9.043 -16.150 1.00 0.00 H -ATOM 4306 HG2 MET A 259 23.695 9.097 -14.434 1.00 0.00 H -ATOM 4307 HE1 MET A 259 23.252 5.190 -16.896 1.00 0.00 H -ATOM 4308 HE2 MET A 259 23.517 6.806 -17.572 1.00 0.00 H -ATOM 4309 HE3 MET A 259 24.832 5.960 -16.741 1.00 0.00 H -ATOM 4310 N GLY A 260 28.580 9.024 -14.384 1.00 55.65 N -ATOM 4311 CA GLY A 260 29.868 9.451 -14.932 1.00 53.37 C -ATOM 4312 C GLY A 260 29.649 10.554 -15.981 1.00 52.10 C -ATOM 4313 O GLY A 260 28.537 10.761 -16.473 1.00 52.15 O -ATOM 4314 H GLY A 260 28.190 9.607 -13.657 1.00 0.00 H -ATOM 4315 HA3 GLY A 260 30.410 8.618 -15.383 1.00 0.00 H -ATOM 4316 HA2 GLY A 260 30.491 9.836 -14.128 1.00 0.00 H -ATOM 4317 N PHE A 261 30.736 11.259 -16.332 1.00 52.55 N -ATOM 4318 CA PHE A 261 30.737 12.299 -17.364 1.00 52.27 C -ATOM 4319 C PHE A 261 30.900 11.611 -18.741 1.00 52.09 C -ATOM 4320 O PHE A 261 31.856 10.849 -18.900 1.00 51.92 O -ATOM 4321 CB PHE A 261 31.908 13.260 -17.074 1.00 50.98 C -ATOM 4322 CG PHE A 261 31.790 14.598 -17.780 1.00 50.25 C -ATOM 4323 CD1 PHE A 261 30.970 15.603 -17.227 1.00 52.65 C -ATOM 4324 CD2 PHE A 261 32.336 14.789 -19.067 1.00 51.21 C -ATOM 4325 CE1 PHE A 261 30.755 16.785 -17.920 1.00 50.25 C -ATOM 4326 CE2 PHE A 261 32.113 15.982 -19.743 1.00 51.07 C -ATOM 4327 CZ PHE A 261 31.330 16.977 -19.168 1.00 50.33 C -ATOM 4328 H PHE A 261 31.629 11.043 -15.914 1.00 0.00 H -ATOM 4329 HA PHE A 261 29.807 12.859 -17.269 1.00 0.00 H -ATOM 4330 HB3 PHE A 261 32.868 12.802 -17.320 1.00 0.00 H -ATOM 4331 HB2 PHE A 261 31.940 13.467 -16.008 1.00 0.00 H -ATOM 4332 HD1 PHE A 261 30.500 15.454 -16.265 1.00 0.00 H -ATOM 4333 HD2 PHE A 261 32.922 14.011 -19.531 1.00 0.00 H -ATOM 4334 HE1 PHE A 261 30.128 17.553 -17.493 1.00 0.00 H -ATOM 4335 HE2 PHE A 261 32.539 16.132 -20.724 1.00 0.00 H -ATOM 4336 HZ PHE A 261 31.153 17.901 -19.695 1.00 0.00 H -ATOM 4337 N PRO A 262 29.964 11.845 -19.692 1.00 50.93 N -ATOM 4338 CA PRO A 262 29.937 11.118 -20.976 1.00 52.14 C -ATOM 4339 C PRO A 262 31.129 11.461 -21.887 1.00 53.51 C -ATOM 4340 O PRO A 262 31.458 12.638 -22.046 1.00 53.76 O -ATOM 4341 CB PRO A 262 28.593 11.535 -21.599 1.00 50.24 C -ATOM 4342 CG PRO A 262 28.310 12.914 -21.026 1.00 51.25 C -ATOM 4343 CD PRO A 262 28.876 12.822 -19.613 1.00 51.81 C -ATOM 4344 HA PRO A 262 29.929 10.041 -20.792 1.00 0.00 H -ATOM 4345 HB3 PRO A 262 27.816 10.840 -21.274 1.00 0.00 H -ATOM 4346 HB2 PRO A 262 28.593 11.530 -22.691 1.00 0.00 H -ATOM 4347 HG3 PRO A 262 27.255 13.189 -21.053 1.00 0.00 H -ATOM 4348 HG2 PRO A 262 28.864 13.663 -21.593 1.00 0.00 H -ATOM 4349 HD2 PRO A 262 29.209 13.802 -19.267 1.00 0.00 H -ATOM 4350 HD3 PRO A 262 28.125 12.447 -18.919 1.00 0.00 H -ATOM 4351 N ALA A 263 31.758 10.420 -22.458 1.00 54.21 N -ATOM 4352 CA ALA A 263 32.797 10.546 -23.482 1.00 54.41 C -ATOM 4353 C ALA A 263 32.219 11.052 -24.812 1.00 54.10 C -ATOM 4354 O ALA A 263 31.017 10.922 -25.052 1.00 53.77 O -ATOM 4355 CB ALA A 263 33.500 9.192 -23.664 1.00 54.56 C -ATOM 4356 H ALA A 263 31.419 9.479 -22.291 1.00 0.00 H -ATOM 4357 HA ALA A 263 33.541 11.263 -23.142 1.00 0.00 H -ATOM 4358 HB1 ALA A 263 34.389 9.292 -24.286 1.00 0.00 H -ATOM 4359 HB2 ALA A 263 33.819 8.782 -22.705 1.00 0.00 H -ATOM 4360 HB3 ALA A 263 32.852 8.457 -24.140 1.00 0.00 H -ATOM 4361 N ASP A 264 33.100 11.605 -25.663 1.00 56.50 N -ATOM 4362 CA ASP A 264 32.758 12.113 -27.000 1.00 57.94 C -ATOM 4363 C ASP A 264 32.166 11.030 -27.921 1.00 57.82 C -ATOM 4364 O ASP A 264 31.284 11.349 -28.714 1.00 58.57 O -ATOM 4365 CB ASP A 264 33.925 12.832 -27.726 1.00 60.42 C -ATOM 4366 CG ASP A 264 34.669 13.918 -26.934 1.00 65.51 C -ATOM 4367 OD1 ASP A 264 34.235 14.260 -25.811 1.00 65.68 O -ATOM 4368 OD2 ASP A 264 35.665 14.420 -27.498 1.00 73.31 O1- -ATOM 4369 H ASP A 264 34.064 11.717 -25.385 1.00 0.00 H -ATOM 4370 HA ASP A 264 31.971 12.856 -26.850 1.00 0.00 H -ATOM 4371 HB3 ASP A 264 33.537 13.296 -28.634 1.00 0.00 H -ATOM 4372 HB2 ASP A 264 34.662 12.084 -28.022 1.00 0.00 H -ATOM 4373 N LYS A 265 32.626 9.775 -27.769 1.00 56.77 N -ATOM 4374 CA LYS A 265 32.101 8.606 -28.474 1.00 57.09 C -ATOM 4375 C LYS A 265 30.712 8.167 -27.969 1.00 56.58 C -ATOM 4376 O LYS A 265 29.930 7.667 -28.776 1.00 56.88 O -ATOM 4377 CB LYS A 265 33.142 7.467 -28.391 1.00 57.39 C -ATOM 4378 CG LYS A 265 32.764 6.196 -29.175 0.00 57.21 C -ATOM 4379 CD LYS A 265 33.889 5.153 -29.203 0.00 57.26 C -ATOM 4380 CE LYS A 265 33.497 3.901 -30.000 0.00 57.25 C -ATOM 4381 NZ LYS A 265 34.585 2.910 -30.013 0.00 57.25 N1+ -ATOM 4382 H LYS A 265 33.351 9.597 -27.089 1.00 0.00 H -ATOM 4383 HA LYS A 265 31.991 8.878 -29.527 1.00 0.00 H -ATOM 4384 HB3 LYS A 265 33.324 7.207 -27.347 1.00 0.00 H -ATOM 4385 HB2 LYS A 265 34.090 7.840 -28.779 1.00 0.00 H -ATOM 4386 HG3 LYS A 265 32.496 6.470 -30.197 1.00 0.00 H -ATOM 4387 HG2 LYS A 265 31.877 5.738 -28.737 1.00 0.00 H -ATOM 4388 HD3 LYS A 265 34.147 4.873 -28.180 1.00 0.00 H -ATOM 4389 HD2 LYS A 265 34.786 5.598 -29.636 1.00 0.00 H -ATOM 4390 HE3 LYS A 265 33.253 4.168 -31.029 1.00 0.00 H -ATOM 4391 HE2 LYS A 265 32.608 3.440 -29.567 1.00 0.00 H -ATOM 4392 HZ1 LYS A 265 34.799 2.631 -29.067 1.00 0.00 H -ATOM 4393 HZ2 LYS A 265 34.297 2.100 -30.545 1.00 0.00 H -ATOM 4394 HZ3 LYS A 265 35.406 3.315 -30.439 1.00 0.00 H -ATOM 4395 N ASP A 266 30.422 8.365 -26.669 1.00 56.78 N -ATOM 4396 CA ASP A 266 29.135 8.038 -26.035 1.00 56.79 C -ATOM 4397 C ASP A 266 27.978 8.913 -26.540 1.00 55.81 C -ATOM 4398 O ASP A 266 26.873 8.393 -26.687 1.00 54.84 O -ATOM 4399 CB ASP A 266 29.157 8.082 -24.484 1.00 56.80 C -ATOM 4400 CG ASP A 266 30.291 7.304 -23.810 1.00 62.01 C -ATOM 4401 OD1 ASP A 266 30.800 6.344 -24.429 1.00 62.15 O -ATOM 4402 OD2 ASP A 266 30.588 7.653 -22.646 1.00 68.07 O1- -ATOM 4403 H ASP A 266 31.112 8.792 -26.067 1.00 0.00 H -ATOM 4404 HA ASP A 266 28.899 7.012 -26.323 1.00 0.00 H -ATOM 4405 HB3 ASP A 266 28.213 7.700 -24.091 1.00 0.00 H -ATOM 4406 HB2 ASP A 266 29.240 9.122 -24.166 1.00 0.00 H -ATOM 4407 N TRP A 267 28.254 10.203 -26.794 1.00 54.11 N -ATOM 4408 CA TRP A 267 27.277 11.191 -27.235 1.00 54.40 C -ATOM 4409 C TRP A 267 28.008 12.218 -28.111 1.00 55.06 C -ATOM 4410 O TRP A 267 28.500 13.221 -27.598 1.00 52.99 O -ATOM 4411 CB TRP A 267 26.582 11.801 -25.992 1.00 53.95 C -ATOM 4412 CG TRP A 267 25.420 12.734 -26.197 1.00 52.76 C -ATOM 4413 CD1 TRP A 267 24.829 13.058 -27.371 1.00 52.86 C -ATOM 4414 CD2 TRP A 267 24.673 13.455 -25.170 1.00 49.92 C -ATOM 4415 NE1 TRP A 267 23.791 13.937 -27.146 1.00 51.60 N -ATOM 4416 CE2 TRP A 267 23.651 14.225 -25.805 1.00 48.77 C -ATOM 4417 CE3 TRP A 267 24.758 13.540 -23.760 1.00 47.30 C -ATOM 4418 CZ2 TRP A 267 22.771 15.047 -25.082 1.00 47.55 C -ATOM 4419 CZ3 TRP A 267 23.879 14.358 -23.024 1.00 45.53 C -ATOM 4420 CH2 TRP A 267 22.888 15.112 -23.682 1.00 46.27 C -ATOM 4421 H TRP A 267 29.195 10.545 -26.653 1.00 0.00 H -ATOM 4422 HA TRP A 267 26.522 10.698 -27.849 1.00 0.00 H -ATOM 4423 HB3 TRP A 267 27.318 12.325 -25.379 1.00 0.00 H -ATOM 4424 HB2 TRP A 267 26.211 10.996 -25.358 1.00 0.00 H -ATOM 4425 HD1 TRP A 267 25.125 12.680 -28.339 1.00 0.00 H -ATOM 4426 HE1 TRP A 267 23.211 14.295 -27.893 1.00 0.00 H -ATOM 4427 HE3 TRP A 267 25.517 12.973 -23.241 1.00 0.00 H -ATOM 4428 HZ2 TRP A 267 22.017 15.624 -25.597 1.00 0.00 H -ATOM 4429 HZ3 TRP A 267 23.972 14.410 -21.949 1.00 0.00 H -ATOM 4430 HH2 TRP A 267 22.223 15.742 -23.113 1.00 0.00 H -ATOM 4431 N GLU A 268 28.090 11.923 -29.418 1.00 57.53 N -ATOM 4432 CA GLU A 268 28.770 12.739 -30.431 1.00 60.21 C -ATOM 4433 C GLU A 268 28.063 14.079 -30.715 1.00 60.56 C -ATOM 4434 O GLU A 268 28.743 15.095 -30.861 1.00 61.86 O -ATOM 4435 CB GLU A 268 28.945 11.908 -31.720 1.00 61.39 C -ATOM 4436 CG GLU A 268 29.892 10.699 -31.540 1.00 64.36 C -ATOM 4437 CD GLU A 268 30.029 9.803 -32.775 1.00 67.25 C -ATOM 4438 OE1 GLU A 268 29.563 10.212 -33.862 1.00 69.28 O -ATOM 4439 OE2 GLU A 268 30.612 8.710 -32.606 1.00 69.24 O1- -ATOM 4440 H GLU A 268 27.683 11.059 -29.751 1.00 0.00 H -ATOM 4441 HA GLU A 268 29.762 12.988 -30.053 1.00 0.00 H -ATOM 4442 HB3 GLU A 268 29.328 12.548 -32.516 1.00 0.00 H -ATOM 4443 HB2 GLU A 268 27.968 11.558 -32.059 1.00 0.00 H -ATOM 4444 HG3 GLU A 268 29.562 10.074 -30.710 1.00 0.00 H -ATOM 4445 HG2 GLU A 268 30.889 11.054 -31.284 1.00 0.00 H -ATOM 4446 N ASP A 269 26.719 14.061 -30.741 1.00 60.46 N -ATOM 4447 CA ASP A 269 25.849 15.229 -30.938 1.00 61.20 C -ATOM 4448 C ASP A 269 25.632 16.082 -29.671 1.00 59.71 C -ATOM 4449 O ASP A 269 24.802 16.991 -29.714 1.00 59.22 O -ATOM 4450 CB ASP A 269 24.493 14.860 -31.591 1.00 62.43 C -ATOM 4451 CG ASP A 269 24.601 14.100 -32.916 1.00 64.68 C -ATOM 4452 OD1 ASP A 269 25.464 14.484 -33.738 1.00 65.17 O -ATOM 4453 OD2 ASP A 269 23.738 13.223 -33.132 1.00 72.35 O1- -ATOM 4454 H ASP A 269 26.241 13.177 -30.619 1.00 0.00 H -ATOM 4455 HA ASP A 269 26.359 15.896 -31.637 1.00 0.00 H -ATOM 4456 HB3 ASP A 269 23.875 15.741 -31.760 1.00 0.00 H -ATOM 4457 HB2 ASP A 269 23.949 14.232 -30.886 1.00 0.00 H -ATOM 4458 N ILE A 270 26.396 15.840 -28.586 1.00 57.99 N -ATOM 4459 CA ILE A 270 26.401 16.689 -27.386 1.00 57.85 C -ATOM 4460 C ILE A 270 26.901 18.124 -27.681 1.00 58.50 C -ATOM 4461 O ILE A 270 26.471 19.057 -27.007 1.00 57.20 O -ATOM 4462 CB ILE A 270 27.256 16.072 -26.237 1.00 57.51 C -ATOM 4463 CG1 ILE A 270 26.889 16.666 -24.855 1.00 57.84 C -ATOM 4464 CG2 ILE A 270 28.783 16.130 -26.473 1.00 50.59 C -ATOM 4465 CD1 ILE A 270 27.453 15.877 -23.664 1.00 57.06 C -ATOM 4466 H ILE A 270 27.057 15.076 -28.599 1.00 0.00 H -ATOM 4467 HA ILE A 270 25.368 16.754 -27.042 1.00 0.00 H -ATOM 4468 HB ILE A 270 26.991 15.017 -26.202 1.00 0.00 H -ATOM 4469 HG13 ILE A 270 25.804 16.709 -24.751 1.00 0.00 H -ATOM 4470 HG12 ILE A 270 27.235 17.697 -24.786 1.00 0.00 H -ATOM 4471 HG21 ILE A 270 29.316 15.498 -25.762 1.00 0.00 H -ATOM 4472 HG22 ILE A 270 29.045 15.783 -27.472 1.00 0.00 H -ATOM 4473 HG23 ILE A 270 29.175 17.140 -26.366 1.00 0.00 H -ATOM 4474 HD11 ILE A 270 26.821 15.995 -22.784 1.00 0.00 H -ATOM 4475 HD12 ILE A 270 27.520 14.810 -23.879 1.00 0.00 H -ATOM 4476 HD13 ILE A 270 28.452 16.226 -23.401 1.00 0.00 H -ATOM 4477 N LYS A 271 27.756 18.266 -28.711 1.00 60.72 N -ATOM 4478 CA LYS A 271 28.287 19.527 -29.227 1.00 62.14 C -ATOM 4479 C LYS A 271 27.232 20.419 -29.908 1.00 62.68 C -ATOM 4480 O LYS A 271 27.407 21.637 -29.918 1.00 64.12 O -ATOM 4481 CB LYS A 271 29.451 19.222 -30.192 1.00 63.27 C -ATOM 4482 CG LYS A 271 30.659 18.570 -29.496 0.00 62.61 C -ATOM 4483 CD LYS A 271 31.832 18.301 -30.448 0.00 62.71 C -ATOM 4484 CE LYS A 271 33.038 17.690 -29.719 0.00 62.68 C -ATOM 4485 NZ LYS A 271 34.156 17.433 -30.641 0.00 62.67 N1+ -ATOM 4486 H LYS A 271 28.046 17.437 -29.209 1.00 0.00 H -ATOM 4487 HA LYS A 271 28.682 20.087 -28.384 1.00 0.00 H -ATOM 4488 HB3 LYS A 271 29.786 20.150 -30.659 1.00 0.00 H -ATOM 4489 HB2 LYS A 271 29.102 18.581 -31.004 1.00 0.00 H -ATOM 4490 HG3 LYS A 271 30.358 17.631 -29.030 1.00 0.00 H -ATOM 4491 HG2 LYS A 271 30.997 19.217 -28.687 1.00 0.00 H -ATOM 4492 HD3 LYS A 271 32.128 19.232 -30.934 1.00 0.00 H -ATOM 4493 HD2 LYS A 271 31.504 17.629 -31.243 1.00 0.00 H -ATOM 4494 HE3 LYS A 271 32.756 16.750 -29.243 1.00 0.00 H -ATOM 4495 HE2 LYS A 271 33.382 18.359 -28.929 1.00 0.00 H -ATOM 4496 HZ1 LYS A 271 34.927 17.029 -30.127 1.00 0.00 H -ATOM 4497 HZ2 LYS A 271 33.860 16.787 -31.360 1.00 0.00 H -ATOM 4498 HZ3 LYS A 271 34.452 18.300 -31.067 1.00 0.00 H -ATOM 4499 N LYS A 272 26.165 19.807 -30.450 1.00 63.90 N -ATOM 4500 CA LYS A 272 25.066 20.491 -31.140 1.00 63.81 C -ATOM 4501 C LYS A 272 24.021 21.091 -30.178 1.00 63.68 C -ATOM 4502 O LYS A 272 23.209 21.903 -30.622 1.00 64.55 O -ATOM 4503 CB LYS A 272 24.395 19.510 -32.124 1.00 63.95 C -ATOM 4504 CG LYS A 272 25.341 18.995 -33.224 1.00 65.86 C -ATOM 4505 CD LYS A 272 24.658 17.991 -34.162 1.00 69.22 C -ATOM 4506 CE LYS A 272 25.607 17.452 -35.240 0.00 68.38 C -ATOM 4507 NZ LYS A 272 25.006 16.317 -35.960 0.00 68.55 N1+ -ATOM 4508 H LYS A 272 26.079 18.803 -30.374 1.00 0.00 H -ATOM 4509 HA LYS A 272 25.481 21.319 -31.718 1.00 0.00 H -ATOM 4510 HB3 LYS A 272 23.546 19.999 -32.604 1.00 0.00 H -ATOM 4511 HB2 LYS A 272 23.981 18.663 -31.576 1.00 0.00 H -ATOM 4512 HG3 LYS A 272 26.208 18.514 -32.771 1.00 0.00 H -ATOM 4513 HG2 LYS A 272 25.723 19.837 -33.802 1.00 0.00 H -ATOM 4514 HD3 LYS A 272 23.798 18.464 -34.639 1.00 0.00 H -ATOM 4515 HD2 LYS A 272 24.261 17.164 -33.573 1.00 0.00 H -ATOM 4516 HE3 LYS A 272 26.536 17.103 -34.787 1.00 0.00 H -ATOM 4517 HE2 LYS A 272 25.866 18.239 -35.949 1.00 0.00 H -ATOM 4518 HZ1 LYS A 272 24.872 15.558 -35.298 1.00 0.00 H -ATOM 4519 HZ2 LYS A 272 24.118 16.585 -36.358 1.00 0.00 H -ATOM 4520 HZ3 LYS A 272 25.630 16.006 -36.690 1.00 0.00 H -ATOM 4521 N MET A 273 24.058 20.698 -28.893 1.00 62.06 N -ATOM 4522 CA MET A 273 23.188 21.211 -27.834 1.00 61.45 C -ATOM 4523 C MET A 273 23.543 22.680 -27.501 1.00 59.91 C -ATOM 4524 O MET A 273 24.729 22.950 -27.306 1.00 58.79 O -ATOM 4525 CB MET A 273 23.364 20.330 -26.581 1.00 61.31 C -ATOM 4526 CG MET A 273 23.059 18.832 -26.780 1.00 62.46 C -ATOM 4527 SD MET A 273 21.436 18.411 -27.478 1.00 61.02 S -ATOM 4528 CE MET A 273 20.351 19.299 -26.335 1.00 56.92 C -ATOM 4529 H MET A 273 24.764 20.036 -28.602 1.00 0.00 H -ATOM 4530 HA MET A 273 22.166 21.097 -28.183 1.00 0.00 H -ATOM 4531 HB3 MET A 273 22.716 20.714 -25.797 1.00 0.00 H -ATOM 4532 HB2 MET A 273 24.377 20.433 -26.190 1.00 0.00 H -ATOM 4533 HG3 MET A 273 23.158 18.317 -25.825 1.00 0.00 H -ATOM 4534 HG2 MET A 273 23.807 18.392 -27.437 1.00 0.00 H -ATOM 4535 HE1 MET A 273 19.314 19.024 -26.518 1.00 0.00 H -ATOM 4536 HE2 MET A 273 20.608 19.046 -25.309 1.00 0.00 H -ATOM 4537 HE3 MET A 273 20.443 20.377 -26.461 1.00 0.00 H -ATOM 4538 N PRO A 274 22.545 23.602 -27.453 1.00 59.61 N -ATOM 4539 CA PRO A 274 22.768 25.039 -27.165 1.00 58.80 C -ATOM 4540 C PRO A 274 23.627 25.411 -25.939 1.00 58.18 C -ATOM 4541 O PRO A 274 24.366 26.392 -26.015 1.00 57.67 O -ATOM 4542 CB PRO A 274 21.349 25.611 -27.031 1.00 58.27 C -ATOM 4543 CG PRO A 274 20.516 24.743 -27.951 1.00 60.99 C -ATOM 4544 CD PRO A 274 21.132 23.361 -27.769 1.00 59.86 C -ATOM 4545 HA PRO A 274 23.238 25.462 -28.054 1.00 0.00 H -ATOM 4546 HB3 PRO A 274 21.293 26.668 -27.294 1.00 0.00 H -ATOM 4547 HB2 PRO A 274 20.984 25.505 -26.007 1.00 0.00 H -ATOM 4548 HG3 PRO A 274 20.662 25.071 -28.982 1.00 0.00 H -ATOM 4549 HG2 PRO A 274 19.448 24.779 -27.738 1.00 0.00 H -ATOM 4550 HD2 PRO A 274 20.666 22.836 -26.934 1.00 0.00 H -ATOM 4551 HD3 PRO A 274 20.979 22.780 -28.678 1.00 0.00 H -ATOM 4552 N GLU A 275 23.527 24.626 -24.853 1.00 58.19 N -ATOM 4553 CA GLU A 275 24.236 24.857 -23.592 1.00 58.24 C -ATOM 4554 C GLU A 275 25.532 24.030 -23.464 1.00 57.53 C -ATOM 4555 O GLU A 275 26.023 23.879 -22.346 1.00 58.18 O -ATOM 4556 CB GLU A 275 23.281 24.558 -22.415 1.00 58.72 C -ATOM 4557 CG GLU A 275 21.966 25.366 -22.395 1.00 61.62 C -ATOM 4558 CD GLU A 275 22.160 26.870 -22.173 1.00 63.21 C -ATOM 4559 OE1 GLU A 275 23.140 27.242 -21.488 1.00 62.90 O -ATOM 4560 OE2 GLU A 275 21.300 27.624 -22.676 1.00 65.48 O1- -ATOM 4561 H GLU A 275 22.891 23.840 -24.863 1.00 0.00 H -ATOM 4562 HA GLU A 275 24.538 25.904 -23.524 1.00 0.00 H -ATOM 4563 HB3 GLU A 275 23.796 24.716 -21.467 1.00 0.00 H -ATOM 4564 HB2 GLU A 275 23.046 23.500 -22.437 1.00 0.00 H -ATOM 4565 HG3 GLU A 275 21.326 24.986 -21.600 1.00 0.00 H -ATOM 4566 HG2 GLU A 275 21.409 25.210 -23.319 1.00 0.00 H -ATOM 4567 N HIS A 276 26.087 23.511 -24.577 1.00 57.14 N -ATOM 4568 CA HIS A 276 27.348 22.760 -24.571 1.00 55.95 C -ATOM 4569 C HIS A 276 28.558 23.601 -24.129 1.00 55.41 C -ATOM 4570 O HIS A 276 29.381 23.095 -23.372 1.00 53.68 O -ATOM 4571 CB HIS A 276 27.612 22.107 -25.940 1.00 54.51 C -ATOM 4572 CG HIS A 276 28.868 21.265 -25.967 1.00 56.12 C -ATOM 4573 ND1 HIS A 276 28.974 20.055 -25.301 1.00 51.38 N -ATOM 4574 CD2 HIS A 276 30.102 21.480 -26.542 1.00 54.28 C -ATOM 4575 CE1 HIS A 276 30.216 19.607 -25.494 1.00 56.68 C -ATOM 4576 NE2 HIS A 276 30.958 20.420 -26.235 1.00 54.20 N -ATOM 4577 H HIS A 276 25.637 23.641 -25.474 1.00 0.00 H -ATOM 4578 HA HIS A 276 27.231 21.954 -23.843 1.00 0.00 H -ATOM 4579 HB3 HIS A 276 27.686 22.869 -26.717 1.00 0.00 H -ATOM 4580 HB2 HIS A 276 26.767 21.477 -26.213 1.00 0.00 H -ATOM 4581 HD1 HIS A 276 28.244 19.596 -24.775 1.00 0.00 H -ATOM 4582 HD2 HIS A 276 30.440 22.315 -27.137 1.00 0.00 H -ATOM 4583 HE1 HIS A 276 30.584 18.678 -25.084 1.00 0.00 H -ATOM 4584 N SER A 277 28.637 24.867 -24.571 1.00 55.37 N -ATOM 4585 CA SER A 277 29.688 25.802 -24.157 1.00 56.55 C -ATOM 4586 C SER A 277 29.625 26.149 -22.657 1.00 55.77 C -ATOM 4587 O SER A 277 30.676 26.309 -22.038 1.00 54.58 O -ATOM 4588 CB SER A 277 29.624 27.070 -25.027 1.00 57.06 C -ATOM 4589 OG SER A 277 30.181 26.810 -26.299 1.00 60.09 O -ATOM 4590 H SER A 277 27.935 25.227 -25.202 1.00 0.00 H -ATOM 4591 HA SER A 277 30.655 25.320 -24.322 1.00 0.00 H -ATOM 4592 HB3 SER A 277 30.202 27.879 -24.577 1.00 0.00 H -ATOM 4593 HB2 SER A 277 28.600 27.430 -25.133 1.00 0.00 H -ATOM 4594 HG SER A 277 30.139 27.614 -26.823 1.00 0.00 H -ATOM 4595 N THR A 278 28.402 26.192 -22.099 1.00 55.93 N -ATOM 4596 CA THR A 278 28.134 26.358 -20.669 1.00 56.22 C -ATOM 4597 C THR A 278 28.538 25.115 -19.844 1.00 56.61 C -ATOM 4598 O THR A 278 29.065 25.266 -18.744 1.00 56.70 O -ATOM 4599 CB THR A 278 26.630 26.639 -20.392 1.00 57.58 C -ATOM 4600 OG1 THR A 278 26.110 27.549 -21.345 1.00 60.32 O -ATOM 4601 CG2 THR A 278 26.366 27.241 -19.002 1.00 57.11 C -ATOM 4602 H THR A 278 27.585 26.059 -22.677 1.00 0.00 H -ATOM 4603 HA THR A 278 28.721 27.207 -20.314 1.00 0.00 H -ATOM 4604 HB THR A 278 26.049 25.720 -20.480 1.00 0.00 H -ATOM 4605 HG1 THR A 278 25.151 27.589 -21.243 1.00 0.00 H -ATOM 4606 HG21 THR A 278 25.298 27.392 -18.837 1.00 0.00 H -ATOM 4607 HG22 THR A 278 26.732 26.598 -18.204 1.00 0.00 H -ATOM 4608 HG23 THR A 278 26.859 28.207 -18.890 1.00 0.00 H -ATOM 4609 N LEU A 279 28.329 23.916 -20.420 1.00 54.99 N -ATOM 4610 CA LEU A 279 28.709 22.621 -19.853 1.00 53.47 C -ATOM 4611 C LEU A 279 30.237 22.465 -19.742 1.00 53.29 C -ATOM 4612 O LEU A 279 30.718 22.080 -18.681 1.00 52.31 O -ATOM 4613 CB LEU A 279 28.069 21.491 -20.697 1.00 53.62 C -ATOM 4614 CG LEU A 279 28.168 20.061 -20.116 1.00 54.14 C -ATOM 4615 CD1 LEU A 279 27.252 19.882 -18.889 1.00 54.31 C -ATOM 4616 CD2 LEU A 279 27.909 18.991 -21.201 1.00 51.83 C -ATOM 4617 H LEU A 279 27.878 23.882 -21.324 1.00 0.00 H -ATOM 4618 HA LEU A 279 28.291 22.588 -18.847 1.00 0.00 H -ATOM 4619 HB3 LEU A 279 28.540 21.487 -21.678 1.00 0.00 H -ATOM 4620 HB2 LEU A 279 27.020 21.726 -20.881 1.00 0.00 H -ATOM 4621 HG LEU A 279 29.192 19.903 -19.776 1.00 0.00 H -ATOM 4622 HD11 LEU A 279 27.817 19.460 -18.061 1.00 0.00 H -ATOM 4623 HD12 LEU A 279 26.825 20.824 -18.545 1.00 0.00 H -ATOM 4624 HD13 LEU A 279 26.411 19.217 -19.079 1.00 0.00 H -ATOM 4625 HD21 LEU A 279 28.826 18.447 -21.431 1.00 0.00 H -ATOM 4626 HD22 LEU A 279 27.172 18.248 -20.897 1.00 0.00 H -ATOM 4627 HD23 LEU A 279 27.553 19.428 -22.134 1.00 0.00 H -ATOM 4628 N MET A 280 30.974 22.799 -20.818 1.00 53.62 N -ATOM 4629 CA MET A 280 32.442 22.771 -20.855 1.00 53.24 C -ATOM 4630 C MET A 280 33.103 23.823 -19.944 1.00 54.37 C -ATOM 4631 O MET A 280 34.210 23.578 -19.466 1.00 55.47 O -ATOM 4632 CB MET A 280 32.940 22.935 -22.307 1.00 52.70 C -ATOM 4633 CG MET A 280 32.530 21.822 -23.290 1.00 52.61 C -ATOM 4634 SD MET A 280 33.115 20.144 -22.918 1.00 61.27 S -ATOM 4635 CE MET A 280 31.669 19.466 -22.059 1.00 48.28 C -ATOM 4636 H MET A 280 30.509 23.107 -21.662 1.00 0.00 H -ATOM 4637 HA MET A 280 32.771 21.800 -20.483 1.00 0.00 H -ATOM 4638 HB3 MET A 280 34.029 23.002 -22.312 1.00 0.00 H -ATOM 4639 HB2 MET A 280 32.587 23.890 -22.701 1.00 0.00 H -ATOM 4640 HG3 MET A 280 32.916 22.079 -24.277 1.00 0.00 H -ATOM 4641 HG2 MET A 280 31.451 21.783 -23.405 1.00 0.00 H -ATOM 4642 HE1 MET A 280 31.798 18.394 -21.914 1.00 0.00 H -ATOM 4643 HE2 MET A 280 31.538 19.932 -21.083 1.00 0.00 H -ATOM 4644 HE3 MET A 280 30.762 19.625 -22.641 1.00 0.00 H -ATOM 4645 N LYS A 281 32.415 24.955 -19.710 1.00 56.25 N -ATOM 4646 CA LYS A 281 32.853 26.024 -18.813 1.00 58.10 C -ATOM 4647 C LYS A 281 32.795 25.611 -17.331 1.00 58.60 C -ATOM 4648 O LYS A 281 33.750 25.878 -16.602 1.00 59.66 O -ATOM 4649 CB LYS A 281 32.020 27.293 -19.109 1.00 59.46 C -ATOM 4650 CG LYS A 281 32.343 28.515 -18.232 1.00 62.55 C -ATOM 4651 CD LYS A 281 31.493 29.736 -18.607 1.00 64.71 C -ATOM 4652 CE LYS A 281 31.812 30.959 -17.739 0.00 64.38 C -ATOM 4653 NZ LYS A 281 30.970 32.109 -18.107 0.00 64.50 N1+ -ATOM 4654 H LYS A 281 31.516 25.087 -20.152 1.00 0.00 H -ATOM 4655 HA LYS A 281 33.894 26.250 -19.052 1.00 0.00 H -ATOM 4656 HB3 LYS A 281 30.960 27.064 -19.003 1.00 0.00 H -ATOM 4657 HB2 LYS A 281 32.166 27.569 -20.155 1.00 0.00 H -ATOM 4658 HG3 LYS A 281 33.402 28.759 -18.321 1.00 0.00 H -ATOM 4659 HG2 LYS A 281 32.166 28.283 -17.181 1.00 0.00 H -ATOM 4660 HD3 LYS A 281 30.437 29.482 -18.506 1.00 0.00 H -ATOM 4661 HD2 LYS A 281 31.650 29.979 -19.659 1.00 0.00 H -ATOM 4662 HE3 LYS A 281 32.861 31.239 -17.849 1.00 0.00 H -ATOM 4663 HE2 LYS A 281 31.648 30.729 -16.686 1.00 0.00 H -ATOM 4664 HZ1 LYS A 281 29.998 31.867 -17.976 1.00 0.00 H -ATOM 4665 HZ2 LYS A 281 31.202 32.899 -17.522 1.00 0.00 H -ATOM 4666 HZ3 LYS A 281 31.130 32.348 -19.075 1.00 0.00 H -ATOM 4667 N ASP A 282 31.676 24.989 -16.920 1.00 58.86 N -ATOM 4668 CA ASP A 282 31.384 24.668 -15.519 1.00 58.90 C -ATOM 4669 C ASP A 282 31.910 23.291 -15.074 1.00 59.21 C -ATOM 4670 O ASP A 282 32.245 23.153 -13.897 1.00 58.76 O -ATOM 4671 CB ASP A 282 29.879 24.780 -15.168 1.00 59.93 C -ATOM 4672 CG ASP A 282 29.183 26.091 -15.565 1.00 60.39 C -ATOM 4673 OD1 ASP A 282 29.885 27.103 -15.787 1.00 59.12 O -ATOM 4674 OD2 ASP A 282 27.932 26.070 -15.564 1.00 64.74 O1- -ATOM 4675 H ASP A 282 30.928 24.822 -17.579 1.00 0.00 H -ATOM 4676 HA ASP A 282 31.896 25.403 -14.894 1.00 0.00 H -ATOM 4677 HB3 ASP A 282 29.758 24.654 -14.092 1.00 0.00 H -ATOM 4678 HB2 ASP A 282 29.349 23.964 -15.662 1.00 0.00 H -ATOM 4679 N PHE A 283 31.957 22.303 -15.986 1.00 58.88 N -ATOM 4680 CA PHE A 283 32.280 20.911 -15.660 1.00 58.24 C -ATOM 4681 C PHE A 283 33.621 20.456 -16.246 1.00 57.75 C -ATOM 4682 O PHE A 283 34.030 20.922 -17.310 1.00 58.31 O -ATOM 4683 CB PHE A 283 31.157 19.975 -16.149 1.00 57.66 C -ATOM 4684 CG PHE A 283 29.837 20.157 -15.430 1.00 55.13 C -ATOM 4685 CD1 PHE A 283 29.687 19.652 -14.124 1.00 54.02 C -ATOM 4686 CD2 PHE A 283 28.810 20.952 -15.979 1.00 54.98 C -ATOM 4687 CE1 PHE A 283 28.509 19.868 -13.427 1.00 53.40 C -ATOM 4688 CE2 PHE A 283 27.630 21.142 -15.275 1.00 50.39 C -ATOM 4689 CZ PHE A 283 27.482 20.597 -14.008 1.00 53.32 C -ATOM 4690 H PHE A 283 31.680 22.485 -16.942 1.00 0.00 H -ATOM 4691 HA PHE A 283 32.349 20.790 -14.579 1.00 0.00 H -ATOM 4692 HB3 PHE A 283 31.462 18.939 -15.990 1.00 0.00 H -ATOM 4693 HB2 PHE A 283 31.003 20.068 -17.222 1.00 0.00 H -ATOM 4694 HD1 PHE A 283 30.493 19.102 -13.666 1.00 0.00 H -ATOM 4695 HD2 PHE A 283 28.926 21.399 -16.953 1.00 0.00 H -ATOM 4696 HE1 PHE A 283 28.393 19.478 -12.428 1.00 0.00 H -ATOM 4697 HE2 PHE A 283 26.829 21.724 -15.703 1.00 0.00 H -ATOM 4698 HZ PHE A 283 26.576 20.767 -13.458 1.00 0.00 H -ATOM 4699 N ARG A 284 34.242 19.504 -15.533 1.00 58.60 N -ATOM 4700 CA ARG A 284 35.444 18.776 -15.932 1.00 59.79 C -ATOM 4701 C ARG A 284 35.186 17.268 -15.797 1.00 59.75 C -ATOM 4702 O ARG A 284 34.464 16.840 -14.896 1.00 58.94 O -ATOM 4703 CB ARG A 284 36.632 19.195 -15.040 1.00 61.36 C -ATOM 4704 CG ARG A 284 37.065 20.662 -15.223 1.00 65.00 C -ATOM 4705 CD ARG A 284 38.186 21.098 -14.262 1.00 70.59 C -ATOM 4706 NE ARG A 284 39.376 20.233 -14.339 1.00 76.65 N -ATOM 4707 CZ ARG A 284 40.216 20.109 -15.382 1.00 78.07 C -ATOM 4708 NH1 ARG A 284 40.065 20.837 -16.498 1.00 78.71 N -ATOM 4709 NH2 ARG A 284 41.232 19.241 -15.307 1.00 81.82 N1+ -ATOM 4710 H ARG A 284 33.823 19.190 -14.668 1.00 0.00 H -ATOM 4711 HA ARG A 284 35.684 18.992 -16.975 1.00 0.00 H -ATOM 4712 HB3 ARG A 284 37.483 18.552 -15.271 1.00 0.00 H -ATOM 4713 HB2 ARG A 284 36.390 19.013 -13.992 1.00 0.00 H -ATOM 4714 HG3 ARG A 284 36.202 21.285 -14.990 1.00 0.00 H -ATOM 4715 HG2 ARG A 284 37.316 20.889 -16.259 1.00 0.00 H -ATOM 4716 HD3 ARG A 284 37.811 21.176 -13.241 1.00 0.00 H -ATOM 4717 HD2 ARG A 284 38.524 22.096 -14.540 1.00 0.00 H -ATOM 4718 HE ARG A 284 39.540 19.654 -13.527 1.00 0.00 H -ATOM 4719 HH12 ARG A 284 40.707 20.736 -17.271 1.00 0.00 H -ATOM 4720 HH11 ARG A 284 39.308 21.501 -16.568 1.00 0.00 H -ATOM 4721 HH22 ARG A 284 41.877 19.141 -16.077 1.00 0.00 H -ATOM 4722 HH21 ARG A 284 41.383 18.679 -14.478 1.00 0.00 H -ATOM 4723 N ARG A 285 35.821 16.494 -16.692 1.00 60.71 N -ATOM 4724 CA ARG A 285 35.746 15.032 -16.763 1.00 62.35 C -ATOM 4725 C ARG A 285 36.351 14.318 -15.538 1.00 63.59 C -ATOM 4726 O ARG A 285 35.802 13.308 -15.098 1.00 63.38 O -ATOM 4727 CB ARG A 285 36.440 14.590 -18.069 1.00 62.63 C -ATOM 4728 CG ARG A 285 36.343 13.084 -18.375 1.00 64.18 C -ATOM 4729 CD ARG A 285 36.939 12.703 -19.742 1.00 66.27 C -ATOM 4730 NE ARG A 285 36.176 13.284 -20.857 1.00 68.41 N -ATOM 4731 CZ ARG A 285 34.936 12.931 -21.233 1.00 67.82 C -ATOM 4732 NH1 ARG A 285 34.293 11.916 -20.640 1.00 68.20 N -ATOM 4733 NH2 ARG A 285 34.330 13.614 -22.213 1.00 67.35 N1+ -ATOM 4734 H ARG A 285 36.391 16.935 -17.398 1.00 0.00 H -ATOM 4735 HA ARG A 285 34.691 14.759 -16.822 1.00 0.00 H -ATOM 4736 HB3 ARG A 285 37.492 14.879 -18.038 1.00 0.00 H -ATOM 4737 HB2 ARG A 285 35.999 15.148 -18.897 1.00 0.00 H -ATOM 4738 HG3 ARG A 285 35.278 12.853 -18.382 1.00 0.00 H -ATOM 4739 HG2 ARG A 285 36.774 12.456 -17.595 1.00 0.00 H -ATOM 4740 HD3 ARG A 285 37.103 11.630 -19.842 1.00 0.00 H -ATOM 4741 HD2 ARG A 285 37.922 13.169 -19.822 1.00 0.00 H -ATOM 4742 HE ARG A 285 36.616 14.058 -21.334 1.00 0.00 H -ATOM 4743 HH12 ARG A 285 33.351 11.672 -20.916 1.00 0.00 H -ATOM 4744 HH11 ARG A 285 34.741 11.386 -19.906 1.00 0.00 H -ATOM 4745 HH22 ARG A 285 33.378 13.385 -22.476 1.00 0.00 H -ATOM 4746 HH21 ARG A 285 34.805 14.357 -22.705 1.00 0.00 H -ATOM 4747 N ASN A 286 37.466 14.869 -15.024 1.00 64.60 N -ATOM 4748 CA ASN A 286 38.256 14.367 -13.894 1.00 65.46 C -ATOM 4749 C ASN A 286 37.456 14.264 -12.577 1.00 64.39 C -ATOM 4750 O ASN A 286 37.718 13.353 -11.794 1.00 65.66 O -ATOM 4751 CB ASN A 286 39.509 15.272 -13.777 1.00 66.88 C -ATOM 4752 CG ASN A 286 40.421 14.979 -12.580 1.00 71.63 C -ATOM 4753 OD1 ASN A 286 40.505 15.780 -11.653 1.00 77.56 O -ATOM 4754 ND2 ASN A 286 41.115 13.839 -12.601 1.00 73.05 N -ATOM 4755 H ASN A 286 37.826 15.705 -15.459 1.00 0.00 H -ATOM 4756 HA ASN A 286 38.579 13.367 -14.189 1.00 0.00 H -ATOM 4757 HB3 ASN A 286 39.195 16.315 -13.702 1.00 0.00 H -ATOM 4758 HB2 ASN A 286 40.105 15.202 -14.688 1.00 0.00 H -ATOM 4759 HD22 ASN A 286 41.717 13.603 -11.826 1.00 0.00 H -ATOM 4760 HD21 ASN A 286 41.030 13.196 -13.374 1.00 0.00 H -ATOM 4761 N THR A 287 36.488 15.174 -12.379 1.00 62.28 N -ATOM 4762 CA THR A 287 35.600 15.243 -11.216 1.00 60.97 C -ATOM 4763 C THR A 287 34.716 13.987 -11.018 1.00 61.01 C -ATOM 4764 O THR A 287 34.340 13.692 -9.884 1.00 60.63 O -ATOM 4765 CB THR A 287 34.667 16.481 -11.344 1.00 60.73 C -ATOM 4766 OG1 THR A 287 35.450 17.641 -11.550 1.00 61.77 O -ATOM 4767 CG2 THR A 287 33.727 16.754 -10.154 1.00 60.86 C -ATOM 4768 H THR A 287 36.341 15.894 -13.070 1.00 0.00 H -ATOM 4769 HA THR A 287 36.222 15.358 -10.327 1.00 0.00 H -ATOM 4770 HB THR A 287 34.055 16.367 -12.237 1.00 0.00 H -ATOM 4771 HG1 THR A 287 34.857 18.393 -11.653 1.00 0.00 H -ATOM 4772 HG21 THR A 287 33.181 17.687 -10.292 1.00 0.00 H -ATOM 4773 HG22 THR A 287 32.979 15.971 -10.035 1.00 0.00 H -ATOM 4774 HG23 THR A 287 34.283 16.829 -9.219 1.00 0.00 H -ATOM 4775 N TYR A 288 34.423 13.270 -12.118 1.00 61.42 N -ATOM 4776 CA TYR A 288 33.500 12.132 -12.166 1.00 61.54 C -ATOM 4777 C TYR A 288 34.187 10.855 -12.687 1.00 63.50 C -ATOM 4778 O TYR A 288 33.502 9.976 -13.213 1.00 65.43 O -ATOM 4779 CB TYR A 288 32.290 12.516 -13.044 1.00 60.07 C -ATOM 4780 CG TYR A 288 31.663 13.854 -12.699 1.00 53.76 C -ATOM 4781 CD1 TYR A 288 30.875 13.987 -11.537 1.00 49.66 C -ATOM 4782 CD2 TYR A 288 31.903 14.980 -13.514 1.00 51.14 C -ATOM 4783 CE1 TYR A 288 30.332 15.239 -11.195 1.00 50.75 C -ATOM 4784 CE2 TYR A 288 31.363 16.231 -13.170 1.00 46.10 C -ATOM 4785 CZ TYR A 288 30.584 16.361 -12.005 1.00 49.56 C -ATOM 4786 OH TYR A 288 30.090 17.578 -11.650 1.00 53.87 O -ATOM 4787 H TYR A 288 34.802 13.563 -13.008 1.00 0.00 H -ATOM 4788 HA TYR A 288 33.134 11.896 -11.166 1.00 0.00 H -ATOM 4789 HB3 TYR A 288 31.519 11.749 -12.985 1.00 0.00 H -ATOM 4790 HB2 TYR A 288 32.603 12.545 -14.087 1.00 0.00 H -ATOM 4791 HD1 TYR A 288 30.695 13.133 -10.902 1.00 0.00 H -ATOM 4792 HD2 TYR A 288 32.527 14.900 -14.392 1.00 0.00 H -ATOM 4793 HE1 TYR A 288 29.732 15.344 -10.304 1.00 0.00 H -ATOM 4794 HE2 TYR A 288 31.567 17.089 -13.793 1.00 0.00 H -ATOM 4795 HH TYR A 288 29.539 17.551 -10.853 1.00 0.00 H -ATOM 4796 N THR A 289 35.522 10.770 -12.544 1.00 66.18 N -ATOM 4797 CA THR A 289 36.360 9.690 -13.077 1.00 68.06 C -ATOM 4798 C THR A 289 36.107 8.291 -12.456 1.00 68.75 C -ATOM 4799 O THR A 289 36.394 7.291 -13.113 1.00 69.69 O -ATOM 4800 CB THR A 289 37.867 10.061 -12.953 1.00 68.50 C -ATOM 4801 OG1 THR A 289 38.690 9.124 -13.625 1.00 70.74 O -ATOM 4802 CG2 THR A 289 38.392 10.152 -11.507 1.00 69.90 C -ATOM 4803 H THR A 289 36.015 11.533 -12.101 1.00 0.00 H -ATOM 4804 HA THR A 289 36.126 9.609 -14.140 1.00 0.00 H -ATOM 4805 HB THR A 289 38.023 11.025 -13.438 1.00 0.00 H -ATOM 4806 HG1 THR A 289 38.578 8.263 -13.213 1.00 0.00 H -ATOM 4807 HG21 THR A 289 39.412 10.537 -11.490 1.00 0.00 H -ATOM 4808 HG22 THR A 289 37.783 10.822 -10.901 1.00 0.00 H -ATOM 4809 HG23 THR A 289 38.403 9.181 -11.013 1.00 0.00 H -ATOM 4810 N ASN A 290 35.559 8.247 -11.228 1.00 68.46 N -ATOM 4811 CA ASN A 290 35.214 7.020 -10.497 1.00 68.77 C -ATOM 4812 C ASN A 290 33.690 6.854 -10.330 1.00 67.13 C -ATOM 4813 O ASN A 290 33.274 5.998 -9.551 1.00 66.77 O -ATOM 4814 CB ASN A 290 35.936 7.020 -9.124 1.00 69.75 C -ATOM 4815 CG ASN A 290 37.461 6.915 -9.231 1.00 74.52 C -ATOM 4816 OD1 ASN A 290 37.982 6.141 -10.032 1.00 77.51 O -ATOM 4817 ND2 ASN A 290 38.185 7.674 -8.407 1.00 76.76 N -ATOM 4818 H ASN A 290 35.344 9.115 -10.759 1.00 0.00 H -ATOM 4819 HA ASN A 290 35.551 6.150 -11.063 1.00 0.00 H -ATOM 4820 HB3 ASN A 290 35.623 6.159 -8.532 1.00 0.00 H -ATOM 4821 HB2 ASN A 290 35.655 7.904 -8.550 1.00 0.00 H -ATOM 4822 HD22 ASN A 290 39.194 7.628 -8.435 1.00 0.00 H -ATOM 4823 HD21 ASN A 290 37.736 8.294 -7.748 1.00 0.00 H -ATOM 4824 N CYS A 291 32.886 7.642 -11.063 1.00 64.71 N -ATOM 4825 CA CYS A 291 31.423 7.598 -11.035 1.00 61.63 C -ATOM 4826 C CYS A 291 30.918 6.740 -12.206 1.00 60.56 C -ATOM 4827 O CYS A 291 31.344 6.954 -13.341 1.00 61.12 O -ATOM 4828 CB CYS A 291 30.828 9.015 -11.128 1.00 61.95 C -ATOM 4829 SG CYS A 291 31.286 9.982 -9.662 1.00 53.50 S -ATOM 4830 H CYS A 291 33.291 8.307 -11.709 1.00 0.00 H -ATOM 4831 HA CYS A 291 31.078 7.150 -10.101 1.00 0.00 H -ATOM 4832 HB3 CYS A 291 29.740 8.975 -11.197 1.00 0.00 H -ATOM 4833 HB2 CYS A 291 31.185 9.536 -12.012 1.00 0.00 H -ATOM 4834 HG CYS A 291 30.466 9.350 -8.818 1.00 0.00 H -ATOM 4835 N SER A 292 30.007 5.799 -11.906 1.00 59.10 N -ATOM 4836 CA SER A 292 29.361 4.918 -12.882 1.00 58.41 C -ATOM 4837 C SER A 292 28.065 4.338 -12.297 1.00 57.05 C -ATOM 4838 O SER A 292 27.938 4.224 -11.075 1.00 56.68 O -ATOM 4839 CB SER A 292 30.340 3.822 -13.374 1.00 57.46 C -ATOM 4840 OG SER A 292 30.558 2.800 -12.419 1.00 57.35 O -ATOM 4841 H SER A 292 29.697 5.682 -10.952 1.00 0.00 H -ATOM 4842 HA SER A 292 29.083 5.536 -13.737 1.00 0.00 H -ATOM 4843 HB3 SER A 292 31.301 4.247 -13.667 1.00 0.00 H -ATOM 4844 HB2 SER A 292 29.934 3.350 -14.269 1.00 0.00 H -ATOM 4845 HG SER A 292 31.158 2.154 -12.801 1.00 0.00 H -ATOM 4846 N LEU A 293 27.124 3.983 -13.191 1.00 55.59 N -ATOM 4847 CA LEU A 293 25.813 3.420 -12.850 1.00 54.05 C -ATOM 4848 C LEU A 293 25.918 2.057 -12.142 1.00 53.95 C -ATOM 4849 O LEU A 293 25.115 1.792 -11.249 1.00 54.55 O -ATOM 4850 CB LEU A 293 24.935 3.358 -14.125 1.00 52.73 C -ATOM 4851 CG LEU A 293 23.450 2.968 -13.907 1.00 48.76 C -ATOM 4852 CD1 LEU A 293 22.693 3.979 -13.017 1.00 46.61 C -ATOM 4853 CD2 LEU A 293 22.732 2.716 -15.250 1.00 46.33 C -ATOM 4854 H LEU A 293 27.309 4.111 -14.179 1.00 0.00 H -ATOM 4855 HA LEU A 293 25.352 4.114 -12.146 1.00 0.00 H -ATOM 4856 HB3 LEU A 293 25.391 2.652 -14.821 1.00 0.00 H -ATOM 4857 HB2 LEU A 293 24.968 4.326 -14.627 1.00 0.00 H -ATOM 4858 HG LEU A 293 23.430 2.013 -13.385 1.00 0.00 H -ATOM 4859 HD11 LEU A 293 21.755 4.308 -13.463 1.00 0.00 H -ATOM 4860 HD12 LEU A 293 22.446 3.539 -12.051 1.00 0.00 H -ATOM 4861 HD13 LEU A 293 23.279 4.876 -12.822 1.00 0.00 H -ATOM 4862 HD21 LEU A 293 22.233 1.746 -15.242 1.00 0.00 H -ATOM 4863 HD22 LEU A 293 21.974 3.467 -15.474 1.00 0.00 H -ATOM 4864 HD23 LEU A 293 23.426 2.711 -16.091 1.00 0.00 H -ATOM 4865 N ILE A 294 26.939 1.257 -12.505 1.00 54.71 N -ATOM 4866 CA ILE A 294 27.319 0.002 -11.847 1.00 55.76 C -ATOM 4867 C ILE A 294 27.610 0.204 -10.349 1.00 55.52 C -ATOM 4868 O ILE A 294 26.973 -0.451 -9.526 1.00 55.36 O -ATOM 4869 CB ILE A 294 28.548 -0.662 -12.549 1.00 55.42 C -ATOM 4870 CG1 ILE A 294 28.146 -1.189 -13.947 1.00 58.15 C -ATOM 4871 CG2 ILE A 294 29.253 -1.777 -11.737 1.00 54.88 C -ATOM 4872 CD1 ILE A 294 29.330 -1.582 -14.843 1.00 55.47 C -ATOM 4873 H ILE A 294 27.553 1.564 -13.245 1.00 0.00 H -ATOM 4874 HA ILE A 294 26.469 -0.679 -11.924 1.00 0.00 H -ATOM 4875 HB ILE A 294 29.289 0.123 -12.709 1.00 0.00 H -ATOM 4876 HG13 ILE A 294 27.568 -0.435 -14.480 1.00 0.00 H -ATOM 4877 HG12 ILE A 294 27.483 -2.048 -13.832 1.00 0.00 H -ATOM 4878 HG21 ILE A 294 30.051 -2.250 -12.309 1.00 0.00 H -ATOM 4879 HG22 ILE A 294 29.723 -1.396 -10.830 1.00 0.00 H -ATOM 4880 HG23 ILE A 294 28.555 -2.558 -11.442 1.00 0.00 H -ATOM 4881 HD11 ILE A 294 29.072 -1.467 -15.896 1.00 0.00 H -ATOM 4882 HD12 ILE A 294 30.207 -0.964 -14.649 1.00 0.00 H -ATOM 4883 HD13 ILE A 294 29.612 -2.623 -14.687 1.00 0.00 H -ATOM 4884 N LYS A 295 28.513 1.150 -10.036 1.00 56.35 N -ATOM 4885 CA LYS A 295 28.911 1.509 -8.673 1.00 56.38 C -ATOM 4886 C LYS A 295 27.771 2.103 -7.828 1.00 56.12 C -ATOM 4887 O LYS A 295 27.736 1.846 -6.626 1.00 55.82 O -ATOM 4888 CB LYS A 295 30.104 2.482 -8.728 1.00 57.78 C -ATOM 4889 CG LYS A 295 31.403 1.831 -9.231 0.00 56.56 C -ATOM 4890 CD LYS A 295 32.527 2.862 -9.399 0.00 56.72 C -ATOM 4891 CE LYS A 295 33.846 2.242 -9.874 0.00 56.69 C -ATOM 4892 NZ LYS A 295 34.895 3.267 -10.012 0.00 56.73 N1+ -ATOM 4893 H LYS A 295 28.966 1.665 -10.777 1.00 0.00 H -ATOM 4894 HA LYS A 295 29.237 0.592 -8.179 1.00 0.00 H -ATOM 4895 HB3 LYS A 295 30.296 2.883 -7.732 1.00 0.00 H -ATOM 4896 HB2 LYS A 295 29.851 3.339 -9.354 1.00 0.00 H -ATOM 4897 HG3 LYS A 295 31.229 1.325 -10.181 1.00 0.00 H -ATOM 4898 HG2 LYS A 295 31.714 1.057 -8.528 1.00 0.00 H -ATOM 4899 HD3 LYS A 295 32.685 3.383 -8.454 1.00 0.00 H -ATOM 4900 HD2 LYS A 295 32.204 3.618 -10.116 1.00 0.00 H -ATOM 4901 HE3 LYS A 295 33.707 1.750 -10.838 1.00 0.00 H -ATOM 4902 HE2 LYS A 295 34.186 1.483 -9.169 1.00 0.00 H -ATOM 4903 HZ1 LYS A 295 34.597 3.964 -10.679 1.00 0.00 H -ATOM 4904 HZ2 LYS A 295 35.054 3.709 -9.118 1.00 0.00 H -ATOM 4905 HZ3 LYS A 295 35.752 2.838 -10.332 1.00 0.00 H -ATOM 4906 N TYR A 296 26.858 2.861 -8.461 1.00 55.86 N -ATOM 4907 CA TYR A 296 25.682 3.435 -7.808 1.00 55.95 C -ATOM 4908 C TYR A 296 24.660 2.364 -7.383 1.00 56.54 C -ATOM 4909 O TYR A 296 24.227 2.376 -6.231 1.00 55.58 O -ATOM 4910 CB TYR A 296 25.048 4.524 -8.702 1.00 55.85 C -ATOM 4911 CG TYR A 296 23.800 5.148 -8.101 1.00 54.78 C -ATOM 4912 CD1 TYR A 296 23.919 6.122 -7.089 1.00 51.21 C -ATOM 4913 CD2 TYR A 296 22.521 4.705 -8.498 1.00 49.91 C -ATOM 4914 CE1 TYR A 296 22.767 6.634 -6.463 1.00 50.43 C -ATOM 4915 CE2 TYR A 296 21.371 5.200 -7.856 1.00 52.44 C -ATOM 4916 CZ TYR A 296 21.494 6.162 -6.834 1.00 51.84 C -ATOM 4917 OH TYR A 296 20.386 6.631 -6.193 1.00 57.47 O -ATOM 4918 H TYR A 296 26.959 3.040 -9.452 1.00 0.00 H -ATOM 4919 HA TYR A 296 26.028 3.929 -6.899 1.00 0.00 H -ATOM 4920 HB3 TYR A 296 24.794 4.109 -9.679 1.00 0.00 H -ATOM 4921 HB2 TYR A 296 25.773 5.316 -8.896 1.00 0.00 H -ATOM 4922 HD1 TYR A 296 24.895 6.463 -6.776 1.00 0.00 H -ATOM 4923 HD2 TYR A 296 22.423 3.958 -9.271 1.00 0.00 H -ATOM 4924 HE1 TYR A 296 22.866 7.370 -5.679 1.00 0.00 H -ATOM 4925 HE2 TYR A 296 20.400 4.833 -8.151 1.00 0.00 H -ATOM 4926 HH TYR A 296 19.577 6.192 -6.478 1.00 0.00 H -ATOM 4927 N MET A 297 24.293 1.466 -8.313 1.00 57.42 N -ATOM 4928 CA MET A 297 23.301 0.414 -8.081 1.00 59.47 C -ATOM 4929 C MET A 297 23.803 -0.706 -7.151 1.00 61.47 C -ATOM 4930 O MET A 297 22.983 -1.262 -6.423 1.00 61.15 O -ATOM 4931 CB MET A 297 22.782 -0.131 -9.427 1.00 59.09 C -ATOM 4932 CG MET A 297 22.014 0.898 -10.282 1.00 60.09 C -ATOM 4933 SD MET A 297 20.550 1.689 -9.548 1.00 60.20 S -ATOM 4934 CE MET A 297 19.503 0.247 -9.244 1.00 52.16 C -ATOM 4935 H MET A 297 24.693 1.509 -9.242 1.00 0.00 H -ATOM 4936 HA MET A 297 22.455 0.871 -7.562 1.00 0.00 H -ATOM 4937 HB3 MET A 297 22.138 -0.993 -9.262 1.00 0.00 H -ATOM 4938 HB2 MET A 297 23.625 -0.513 -10.004 1.00 0.00 H -ATOM 4939 HG3 MET A 297 21.694 0.425 -11.209 1.00 0.00 H -ATOM 4940 HG2 MET A 297 22.684 1.702 -10.575 1.00 0.00 H -ATOM 4941 HE1 MET A 297 18.480 0.561 -9.037 1.00 0.00 H -ATOM 4942 HE2 MET A 297 19.492 -0.414 -10.110 1.00 0.00 H -ATOM 4943 HE3 MET A 297 19.877 -0.303 -8.383 1.00 0.00 H -ATOM 4944 N GLU A 298 25.125 -0.969 -7.127 1.00 65.13 N -ATOM 4945 CA GLU A 298 25.785 -1.867 -6.169 1.00 67.74 C -ATOM 4946 C GLU A 298 25.638 -1.418 -4.704 1.00 69.42 C -ATOM 4947 O GLU A 298 25.406 -2.269 -3.844 1.00 70.36 O -ATOM 4948 CB GLU A 298 27.278 -2.027 -6.526 1.00 68.58 C -ATOM 4949 CG GLU A 298 27.533 -3.050 -7.649 1.00 71.32 C -ATOM 4950 CD GLU A 298 29.013 -3.174 -8.022 1.00 72.83 C -ATOM 4951 OE1 GLU A 298 29.700 -2.129 -8.051 1.00 71.21 O -ATOM 4952 OE2 GLU A 298 29.434 -4.321 -8.282 1.00 73.73 O1- -ATOM 4953 H GLU A 298 25.737 -0.491 -7.776 1.00 0.00 H -ATOM 4954 HA GLU A 298 25.304 -2.843 -6.244 1.00 0.00 H -ATOM 4955 HB3 GLU A 298 27.849 -2.333 -5.648 1.00 0.00 H -ATOM 4956 HB2 GLU A 298 27.681 -1.054 -6.813 1.00 0.00 H -ATOM 4957 HG3 GLU A 298 26.969 -2.797 -8.545 1.00 0.00 H -ATOM 4958 HG2 GLU A 298 27.171 -4.028 -7.327 1.00 0.00 H -ATOM 4959 N LYS A 299 25.732 -0.099 -4.453 1.00 70.40 N -ATOM 4960 CA LYS A 299 25.512 0.518 -3.138 1.00 71.56 C -ATOM 4961 C LYS A 299 24.056 0.415 -2.644 1.00 71.21 C -ATOM 4962 O LYS A 299 23.840 0.448 -1.433 1.00 71.35 O -ATOM 4963 CB LYS A 299 25.959 1.994 -3.175 1.00 72.29 C -ATOM 4964 CG LYS A 299 27.479 2.179 -3.303 1.00 75.60 C -ATOM 4965 CD LYS A 299 27.860 3.642 -3.568 1.00 78.97 C -ATOM 4966 CE LYS A 299 29.372 3.839 -3.735 1.00 80.69 C -ATOM 4967 NZ LYS A 299 29.703 5.256 -3.964 1.00 80.50 N1+ -ATOM 4968 H LYS A 299 25.929 0.536 -5.214 1.00 0.00 H -ATOM 4969 HA LYS A 299 26.136 -0.011 -2.416 1.00 0.00 H -ATOM 4970 HB3 LYS A 299 25.640 2.500 -2.263 1.00 0.00 H -ATOM 4971 HB2 LYS A 299 25.452 2.509 -3.990 1.00 0.00 H -ATOM 4972 HG3 LYS A 299 27.872 1.547 -4.097 1.00 0.00 H -ATOM 4973 HG2 LYS A 299 27.960 1.837 -2.386 1.00 0.00 H -ATOM 4974 HD3 LYS A 299 27.497 4.263 -2.747 1.00 0.00 H -ATOM 4975 HD2 LYS A 299 27.347 3.990 -4.466 1.00 0.00 H -ATOM 4976 HE3 LYS A 299 29.739 3.250 -4.576 1.00 0.00 H -ATOM 4977 HE2 LYS A 299 29.900 3.496 -2.844 1.00 0.00 H -ATOM 4978 HZ1 LYS A 299 29.244 5.578 -4.805 1.00 0.00 H -ATOM 4979 HZ2 LYS A 299 29.389 5.807 -3.178 1.00 0.00 H -ATOM 4980 HZ3 LYS A 299 30.703 5.357 -4.067 1.00 0.00 H -ATOM 4981 N HIS A 300 23.101 0.272 -3.579 1.00 70.74 N -ATOM 4982 CA HIS A 300 21.671 0.106 -3.308 1.00 70.09 C -ATOM 4983 C HIS A 300 21.196 -1.350 -3.511 1.00 70.25 C -ATOM 4984 O HIS A 300 19.997 -1.576 -3.672 1.00 70.51 O -ATOM 4985 CB HIS A 300 20.862 1.126 -4.134 1.00 69.84 C -ATOM 4986 CG HIS A 300 21.142 2.570 -3.791 1.00 69.97 C -ATOM 4987 ND1 HIS A 300 22.236 3.266 -4.276 1.00 72.04 N -ATOM 4988 CD2 HIS A 300 20.458 3.467 -2.999 1.00 70.91 C -ATOM 4989 CE1 HIS A 300 22.185 4.494 -3.757 1.00 72.90 C -ATOM 4990 NE2 HIS A 300 21.132 4.690 -2.975 1.00 72.34 N -ATOM 4991 H HIS A 300 23.369 0.239 -4.553 1.00 0.00 H -ATOM 4992 HA HIS A 300 21.469 0.326 -2.259 1.00 0.00 H -ATOM 4993 HB3 HIS A 300 19.800 0.969 -3.957 1.00 0.00 H -ATOM 4994 HB2 HIS A 300 21.031 0.975 -5.201 1.00 0.00 H -ATOM 4995 HD1 HIS A 300 22.947 2.912 -4.906 1.00 0.00 H -ATOM 4996 HD2 HIS A 300 19.545 3.329 -2.438 1.00 0.00 H -ATOM 4997 HE1 HIS A 300 22.924 5.255 -3.958 1.00 0.00 H -ATOM 4998 N LYS A 301 22.138 -2.311 -3.439 1.00 70.79 N -ATOM 4999 CA LYS A 301 21.920 -3.762 -3.346 1.00 70.62 C -ATOM 5000 C LYS A 301 21.313 -4.401 -4.620 1.00 69.50 C -ATOM 5001 O LYS A 301 20.639 -5.427 -4.525 1.00 70.99 O -ATOM 5002 CB LYS A 301 21.146 -4.081 -2.037 1.00 71.38 C -ATOM 5003 CG LYS A 301 21.310 -5.513 -1.492 0.00 70.99 C -ATOM 5004 CD LYS A 301 20.604 -5.693 -0.140 0.00 71.08 C -ATOM 5005 CE LYS A 301 20.765 -7.108 0.431 0.00 71.06 C -ATOM 5006 NZ LYS A 301 20.078 -7.242 1.727 0.00 71.05 N1+ -ATOM 5007 H LYS A 301 23.101 -2.022 -3.335 1.00 0.00 H -ATOM 5008 HA LYS A 301 22.917 -4.193 -3.254 1.00 0.00 H -ATOM 5009 HB3 LYS A 301 20.089 -3.838 -2.152 1.00 0.00 H -ATOM 5010 HB2 LYS A 301 21.518 -3.414 -1.257 1.00 0.00 H -ATOM 5011 HG3 LYS A 301 22.371 -5.738 -1.381 1.00 0.00 H -ATOM 5012 HG2 LYS A 301 20.913 -6.244 -2.194 1.00 0.00 H -ATOM 5013 HD3 LYS A 301 19.544 -5.463 -0.253 1.00 0.00 H -ATOM 5014 HD2 LYS A 301 20.999 -4.967 0.573 1.00 0.00 H -ATOM 5015 HE3 LYS A 301 21.821 -7.343 0.569 1.00 0.00 H -ATOM 5016 HE2 LYS A 301 20.358 -7.845 -0.262 1.00 0.00 H -ATOM 5017 HZ1 LYS A 301 19.092 -7.056 1.608 1.00 0.00 H -ATOM 5018 HZ2 LYS A 301 20.202 -8.181 2.080 1.00 0.00 H -ATOM 5019 HZ3 LYS A 301 20.467 -6.583 2.386 1.00 0.00 H -ATOM 5020 N VAL A 302 21.584 -3.805 -5.793 1.00 66.92 N -ATOM 5021 CA VAL A 302 21.206 -4.333 -7.105 1.00 64.34 C -ATOM 5022 C VAL A 302 22.488 -4.761 -7.839 1.00 64.59 C -ATOM 5023 O VAL A 302 23.395 -3.948 -8.025 1.00 65.55 O -ATOM 5024 CB VAL A 302 20.440 -3.274 -7.950 1.00 64.20 C -ATOM 5025 CG1 VAL A 302 20.261 -3.634 -9.443 1.00 59.88 C -ATOM 5026 CG2 VAL A 302 19.068 -2.969 -7.323 1.00 59.08 C -ATOM 5027 H VAL A 302 22.141 -2.960 -5.806 1.00 0.00 H -ATOM 5028 HA VAL A 302 20.560 -5.206 -6.999 1.00 0.00 H -ATOM 5029 HB VAL A 302 21.006 -2.346 -7.910 1.00 0.00 H -ATOM 5030 HG11 VAL A 302 19.622 -2.910 -9.949 1.00 0.00 H -ATOM 5031 HG12 VAL A 302 21.209 -3.639 -9.982 1.00 0.00 H -ATOM 5032 HG13 VAL A 302 19.803 -4.616 -9.563 1.00 0.00 H -ATOM 5033 HG21 VAL A 302 18.529 -2.222 -7.904 1.00 0.00 H -ATOM 5034 HG22 VAL A 302 18.445 -3.862 -7.276 1.00 0.00 H -ATOM 5035 HG23 VAL A 302 19.168 -2.578 -6.310 1.00 0.00 H -ATOM 5036 N LYS A 303 22.531 -6.045 -8.224 1.00 65.08 N -ATOM 5037 CA LYS A 303 23.674 -6.688 -8.869 1.00 65.93 C -ATOM 5038 C LYS A 303 23.823 -6.219 -10.335 1.00 66.57 C -ATOM 5039 O LYS A 303 22.816 -6.180 -11.043 1.00 65.70 O -ATOM 5040 CB LYS A 303 23.446 -8.210 -8.835 1.00 66.75 C -ATOM 5041 CG LYS A 303 23.378 -8.817 -7.425 1.00 66.75 C -ATOM 5042 CD LYS A 303 23.249 -10.347 -7.472 0.00 66.79 C -ATOM 5043 CE LYS A 303 23.193 -10.982 -6.077 0.00 66.80 C -ATOM 5044 NZ LYS A 303 23.083 -12.448 -6.163 0.00 66.81 N1+ -ATOM 5045 H LYS A 303 21.737 -6.641 -8.042 1.00 0.00 H -ATOM 5046 HA LYS A 303 24.553 -6.450 -8.271 1.00 0.00 H -ATOM 5047 HB3 LYS A 303 24.279 -8.680 -9.352 1.00 0.00 H -ATOM 5048 HB2 LYS A 303 22.546 -8.474 -9.392 1.00 0.00 H -ATOM 5049 HG3 LYS A 303 22.533 -8.400 -6.876 1.00 0.00 H -ATOM 5050 HG2 LYS A 303 24.274 -8.543 -6.867 1.00 0.00 H -ATOM 5051 HD3 LYS A 303 24.090 -10.762 -8.029 1.00 0.00 H -ATOM 5052 HD2 LYS A 303 22.352 -10.615 -8.032 1.00 0.00 H -ATOM 5053 HE3 LYS A 303 22.339 -10.597 -5.518 1.00 0.00 H -ATOM 5054 HE2 LYS A 303 24.091 -10.732 -5.511 1.00 0.00 H -ATOM 5055 HZ1 LYS A 303 22.239 -12.696 -6.660 1.00 0.00 H -ATOM 5056 HZ2 LYS A 303 23.883 -12.818 -6.657 1.00 0.00 H -ATOM 5057 HZ3 LYS A 303 23.053 -12.841 -5.233 1.00 0.00 H -ATOM 5058 N PRO A 304 25.056 -5.875 -10.777 1.00 67.20 N -ATOM 5059 CA PRO A 304 25.286 -5.383 -12.146 1.00 67.36 C -ATOM 5060 C PRO A 304 25.170 -6.447 -13.256 1.00 67.13 C -ATOM 5061 O PRO A 304 24.963 -6.067 -14.407 1.00 65.88 O -ATOM 5062 CB PRO A 304 26.688 -4.767 -12.072 1.00 68.01 C -ATOM 5063 CG PRO A 304 27.404 -5.601 -11.022 1.00 69.61 C -ATOM 5064 CD PRO A 304 26.303 -5.903 -10.010 1.00 67.27 C -ATOM 5065 HA PRO A 304 24.572 -4.592 -12.370 1.00 0.00 H -ATOM 5066 HB3 PRO A 304 26.600 -3.736 -11.728 1.00 0.00 H -ATOM 5067 HB2 PRO A 304 27.217 -4.749 -13.026 1.00 0.00 H -ATOM 5068 HG3 PRO A 304 28.269 -5.101 -10.587 1.00 0.00 H -ATOM 5069 HG2 PRO A 304 27.749 -6.533 -11.473 1.00 0.00 H -ATOM 5070 HD2 PRO A 304 26.475 -6.860 -9.516 1.00 0.00 H -ATOM 5071 HD3 PRO A 304 26.261 -5.121 -9.251 1.00 0.00 H -ATOM 5072 N ASP A 305 25.280 -7.742 -12.906 1.00 66.00 N -ATOM 5073 CA ASP A 305 25.127 -8.873 -13.832 1.00 65.99 C -ATOM 5074 C ASP A 305 23.652 -9.228 -14.126 1.00 62.54 C -ATOM 5075 O ASP A 305 23.406 -9.969 -15.077 1.00 63.00 O -ATOM 5076 CB ASP A 305 25.933 -10.138 -13.421 1.00 67.73 C -ATOM 5077 CG ASP A 305 25.834 -10.593 -11.958 1.00 75.19 C -ATOM 5078 OD1 ASP A 305 24.931 -10.109 -11.241 1.00 82.66 O -ATOM 5079 OD2 ASP A 305 26.641 -11.474 -11.596 1.00 80.95 O1- -ATOM 5080 H ASP A 305 25.439 -7.992 -11.939 1.00 0.00 H -ATOM 5081 HA ASP A 305 25.553 -8.562 -14.786 1.00 0.00 H -ATOM 5082 HB3 ASP A 305 26.985 -9.927 -13.617 1.00 0.00 H -ATOM 5083 HB2 ASP A 305 25.655 -10.982 -14.054 1.00 0.00 H -ATOM 5084 N SER A 306 22.705 -8.706 -13.323 1.00 58.93 N -ATOM 5085 CA SER A 306 21.269 -8.966 -13.453 1.00 54.66 C -ATOM 5086 C SER A 306 20.652 -8.367 -14.730 1.00 54.68 C -ATOM 5087 O SER A 306 21.129 -7.346 -15.232 1.00 51.52 O -ATOM 5088 CB SER A 306 20.537 -8.495 -12.175 1.00 53.28 C -ATOM 5089 OG SER A 306 20.350 -7.093 -12.114 1.00 55.13 O -ATOM 5090 H SER A 306 22.986 -8.102 -12.563 1.00 0.00 H -ATOM 5091 HA SER A 306 21.164 -10.051 -13.508 1.00 0.00 H -ATOM 5092 HB3 SER A 306 21.069 -8.826 -11.282 1.00 0.00 H -ATOM 5093 HB2 SER A 306 19.551 -8.957 -12.130 1.00 0.00 H -ATOM 5094 HG SER A 306 21.179 -6.688 -11.836 1.00 0.00 H -ATOM 5095 N LYS A 307 19.567 -9.005 -15.201 1.00 53.23 N -ATOM 5096 CA LYS A 307 18.756 -8.540 -16.329 1.00 52.28 C -ATOM 5097 C LYS A 307 17.998 -7.231 -16.038 1.00 52.07 C -ATOM 5098 O LYS A 307 17.764 -6.466 -16.973 1.00 49.42 O -ATOM 5099 CB LYS A 307 17.783 -9.651 -16.768 1.00 52.90 C -ATOM 5100 CG LYS A 307 18.491 -10.877 -17.365 1.00 52.19 C -ATOM 5101 CD LYS A 307 17.496 -11.878 -17.964 1.00 53.91 C -ATOM 5102 CE LYS A 307 18.142 -13.229 -18.287 1.00 52.81 C -ATOM 5103 NZ LYS A 307 17.125 -14.222 -18.668 1.00 55.56 N1+ -ATOM 5104 H LYS A 307 19.243 -9.843 -14.736 1.00 0.00 H -ATOM 5105 HA LYS A 307 19.438 -8.338 -17.156 1.00 0.00 H -ATOM 5106 HB3 LYS A 307 17.104 -9.258 -17.524 1.00 0.00 H -ATOM 5107 HB2 LYS A 307 17.154 -9.956 -15.930 1.00 0.00 H -ATOM 5108 HG3 LYS A 307 19.080 -11.366 -16.589 1.00 0.00 H -ATOM 5109 HG2 LYS A 307 19.196 -10.562 -18.135 1.00 0.00 H -ATOM 5110 HD3 LYS A 307 17.083 -11.454 -18.879 1.00 0.00 H -ATOM 5111 HD2 LYS A 307 16.651 -12.010 -17.290 1.00 0.00 H -ATOM 5112 HE3 LYS A 307 18.676 -13.612 -17.417 1.00 0.00 H -ATOM 5113 HE2 LYS A 307 18.869 -13.122 -19.093 1.00 0.00 H -ATOM 5114 HZ1 LYS A 307 16.492 -14.354 -17.893 1.00 0.00 H -ATOM 5115 HZ2 LYS A 307 16.610 -13.893 -19.472 1.00 0.00 H -ATOM 5116 HZ3 LYS A 307 17.574 -15.100 -18.887 1.00 0.00 H -ATOM 5117 N ALA A 308 17.675 -6.984 -14.754 1.00 50.57 N -ATOM 5118 CA ALA A 308 17.113 -5.731 -14.248 1.00 49.65 C -ATOM 5119 C ALA A 308 18.054 -4.538 -14.469 1.00 48.84 C -ATOM 5120 O ALA A 308 17.594 -3.497 -14.934 1.00 48.46 O -ATOM 5121 CB ALA A 308 16.798 -5.876 -12.750 1.00 48.80 C -ATOM 5122 H ALA A 308 17.877 -7.687 -14.056 1.00 0.00 H -ATOM 5123 HA ALA A 308 16.182 -5.542 -14.786 1.00 0.00 H -ATOM 5124 HB1 ALA A 308 16.262 -5.004 -12.375 1.00 0.00 H -ATOM 5125 HB2 ALA A 308 16.180 -6.749 -12.553 1.00 0.00 H -ATOM 5126 HB3 ALA A 308 17.706 -5.989 -12.156 1.00 0.00 H -ATOM 5127 N PHE A 309 19.351 -4.725 -14.160 1.00 48.38 N -ATOM 5128 CA PHE A 309 20.389 -3.714 -14.344 1.00 49.42 C -ATOM 5129 C PHE A 309 20.677 -3.406 -15.824 1.00 49.49 C -ATOM 5130 O PHE A 309 20.817 -2.234 -16.169 1.00 49.11 O -ATOM 5131 CB PHE A 309 21.671 -4.105 -13.576 1.00 48.95 C -ATOM 5132 CG PHE A 309 22.791 -3.083 -13.694 1.00 48.20 C -ATOM 5133 CD1 PHE A 309 22.786 -1.949 -12.857 1.00 46.29 C -ATOM 5134 CD2 PHE A 309 23.706 -3.138 -14.769 1.00 43.56 C -ATOM 5135 CE1 PHE A 309 23.694 -0.924 -13.077 1.00 45.18 C -ATOM 5136 CE2 PHE A 309 24.601 -2.098 -14.975 1.00 44.55 C -ATOM 5137 CZ PHE A 309 24.587 -0.992 -14.137 1.00 45.82 C -ATOM 5138 H PHE A 309 19.652 -5.615 -13.786 1.00 0.00 H -ATOM 5139 HA PHE A 309 20.018 -2.792 -13.892 1.00 0.00 H -ATOM 5140 HB3 PHE A 309 22.038 -5.077 -13.909 1.00 0.00 H -ATOM 5141 HB2 PHE A 309 21.433 -4.218 -12.517 1.00 0.00 H -ATOM 5142 HD1 PHE A 309 22.067 -1.867 -12.055 1.00 0.00 H -ATOM 5143 HD2 PHE A 309 23.692 -3.972 -15.455 1.00 0.00 H -ATOM 5144 HE1 PHE A 309 23.692 -0.060 -12.434 1.00 0.00 H -ATOM 5145 HE2 PHE A 309 25.294 -2.138 -15.802 1.00 0.00 H -ATOM 5146 HZ PHE A 309 25.269 -0.174 -14.316 1.00 0.00 H -ATOM 5147 N HIS A 310 20.765 -4.454 -16.662 1.00 50.30 N -ATOM 5148 CA HIS A 310 21.046 -4.322 -18.094 1.00 49.83 C -ATOM 5149 C HIS A 310 19.938 -3.601 -18.877 1.00 50.15 C -ATOM 5150 O HIS A 310 20.265 -2.840 -19.787 1.00 52.53 O -ATOM 5151 CB HIS A 310 21.376 -5.692 -18.713 1.00 49.67 C -ATOM 5152 CG HIS A 310 22.795 -6.137 -18.469 1.00 52.02 C -ATOM 5153 ND1 HIS A 310 23.206 -6.779 -17.314 1.00 54.58 N -ATOM 5154 CD2 HIS A 310 23.922 -6.031 -19.255 1.00 53.31 C -ATOM 5155 CE1 HIS A 310 24.512 -7.025 -17.446 1.00 53.15 C -ATOM 5156 NE2 HIS A 310 25.016 -6.595 -18.596 1.00 49.74 N -ATOM 5157 H HIS A 310 20.649 -5.392 -16.306 1.00 0.00 H -ATOM 5158 HA HIS A 310 21.934 -3.694 -18.195 1.00 0.00 H -ATOM 5159 HB3 HIS A 310 21.239 -5.663 -19.795 1.00 0.00 H -ATOM 5160 HB2 HIS A 310 20.690 -6.456 -18.344 1.00 0.00 H -ATOM 5161 HD1 HIS A 310 22.628 -7.022 -16.517 1.00 0.00 H -ATOM 5162 HD2 HIS A 310 24.031 -5.591 -20.235 1.00 0.00 H -ATOM 5163 HE1 HIS A 310 25.103 -7.525 -16.696 1.00 0.00 H -ATOM 5164 N LEU A 311 18.668 -3.805 -18.483 1.00 48.63 N -ATOM 5165 CA LEU A 311 17.526 -3.058 -19.010 1.00 48.91 C -ATOM 5166 C LEU A 311 17.516 -1.601 -18.513 1.00 48.90 C -ATOM 5167 O LEU A 311 17.292 -0.708 -19.325 1.00 50.09 O -ATOM 5168 CB LEU A 311 16.216 -3.816 -18.692 1.00 47.24 C -ATOM 5169 CG LEU A 311 14.893 -3.117 -19.099 1.00 47.64 C -ATOM 5170 CD1 LEU A 311 14.815 -2.746 -20.597 1.00 44.16 C -ATOM 5171 CD2 LEU A 311 13.686 -3.965 -18.676 1.00 40.53 C -ATOM 5172 H LEU A 311 18.472 -4.454 -17.733 1.00 0.00 H -ATOM 5173 HA LEU A 311 17.642 -3.029 -20.095 1.00 0.00 H -ATOM 5174 HB3 LEU A 311 16.178 -4.014 -17.619 1.00 0.00 H -ATOM 5175 HB2 LEU A 311 16.263 -4.798 -19.164 1.00 0.00 H -ATOM 5176 HG LEU A 311 14.815 -2.188 -18.536 1.00 0.00 H -ATOM 5177 HD11 LEU A 311 13.956 -3.205 -21.088 1.00 0.00 H -ATOM 5178 HD12 LEU A 311 14.721 -1.667 -20.726 1.00 0.00 H -ATOM 5179 HD13 LEU A 311 15.693 -3.061 -21.156 1.00 0.00 H -ATOM 5180 HD21 LEU A 311 12.766 -3.633 -19.158 1.00 0.00 H -ATOM 5181 HD22 LEU A 311 13.831 -5.015 -18.928 1.00 0.00 H -ATOM 5182 HD23 LEU A 311 13.530 -3.897 -17.600 1.00 0.00 H -ATOM 5183 N LEU A 312 17.800 -1.382 -17.216 1.00 48.45 N -ATOM 5184 CA LEU A 312 17.870 -0.061 -16.578 1.00 47.94 C -ATOM 5185 C LEU A 312 18.927 0.870 -17.202 1.00 48.54 C -ATOM 5186 O LEU A 312 18.652 2.055 -17.384 1.00 50.14 O -ATOM 5187 CB LEU A 312 18.090 -0.255 -15.057 1.00 47.46 C -ATOM 5188 CG LEU A 312 18.257 1.014 -14.190 1.00 45.70 C -ATOM 5189 CD1 LEU A 312 17.025 1.936 -14.257 1.00 43.84 C -ATOM 5190 CD2 LEU A 312 18.635 0.648 -12.740 1.00 41.54 C -ATOM 5191 H LEU A 312 17.978 -2.171 -16.610 1.00 0.00 H -ATOM 5192 HA LEU A 312 16.897 0.402 -16.741 1.00 0.00 H -ATOM 5193 HB3 LEU A 312 18.979 -0.869 -14.916 1.00 0.00 H -ATOM 5194 HB2 LEU A 312 17.267 -0.839 -14.649 1.00 0.00 H -ATOM 5195 HG LEU A 312 19.101 1.583 -14.583 1.00 0.00 H -ATOM 5196 HD11 LEU A 312 17.335 2.968 -14.407 1.00 0.00 H -ATOM 5197 HD12 LEU A 312 16.349 1.696 -15.073 1.00 0.00 H -ATOM 5198 HD13 LEU A 312 16.427 1.896 -13.349 1.00 0.00 H -ATOM 5199 HD21 LEU A 312 17.988 1.116 -11.999 1.00 0.00 H -ATOM 5200 HD22 LEU A 312 18.593 -0.428 -12.565 1.00 0.00 H -ATOM 5201 HD23 LEU A 312 19.653 0.970 -12.520 1.00 0.00 H -ATOM 5202 N GLN A 313 20.094 0.302 -17.541 1.00 49.36 N -ATOM 5203 CA GLN A 313 21.207 0.974 -18.209 1.00 50.51 C -ATOM 5204 C GLN A 313 20.898 1.385 -19.663 1.00 49.65 C -ATOM 5205 O GLN A 313 21.424 2.400 -20.118 1.00 50.15 O -ATOM 5206 CB GLN A 313 22.454 0.075 -18.064 1.00 50.76 C -ATOM 5207 CG GLN A 313 23.724 0.590 -18.767 1.00 54.81 C -ATOM 5208 CD GLN A 313 24.974 -0.145 -18.286 1.00 58.06 C -ATOM 5209 OE1 GLN A 313 25.739 0.388 -17.485 1.00 58.09 O -ATOM 5210 NE2 GLN A 313 25.184 -1.371 -18.768 1.00 57.02 N -ATOM 5211 H GLN A 313 20.240 -0.676 -17.323 1.00 0.00 H -ATOM 5212 HA GLN A 313 21.399 1.899 -17.663 1.00 0.00 H -ATOM 5213 HB3 GLN A 313 22.227 -0.929 -18.426 1.00 0.00 H -ATOM 5214 HB2 GLN A 313 22.662 -0.037 -16.998 1.00 0.00 H -ATOM 5215 HG3 GLN A 313 23.847 1.651 -18.553 1.00 0.00 H -ATOM 5216 HG2 GLN A 313 23.639 0.495 -19.850 1.00 0.00 H -ATOM 5217 HE22 GLN A 313 25.996 -1.897 -18.480 1.00 0.00 H -ATOM 5218 HE21 GLN A 313 24.525 -1.790 -19.414 1.00 0.00 H -ATOM 5219 N LYS A 314 20.024 0.625 -20.346 1.00 50.04 N -ATOM 5220 CA LYS A 314 19.522 0.941 -21.685 1.00 49.87 C -ATOM 5221 C LYS A 314 18.454 2.052 -21.677 1.00 50.35 C -ATOM 5222 O LYS A 314 18.437 2.861 -22.606 1.00 52.49 O -ATOM 5223 CB LYS A 314 19.001 -0.343 -22.358 1.00 48.70 C -ATOM 5224 CG LYS A 314 20.118 -1.322 -22.753 1.00 45.45 C -ATOM 5225 CD LYS A 314 19.567 -2.667 -23.243 1.00 46.12 C -ATOM 5226 CE LYS A 314 20.672 -3.663 -23.618 1.00 44.48 C -ATOM 5227 NZ LYS A 314 20.099 -4.945 -24.061 1.00 42.62 N1+ -ATOM 5228 H LYS A 314 19.624 -0.191 -19.903 1.00 0.00 H -ATOM 5229 HA LYS A 314 20.363 1.307 -22.277 1.00 0.00 H -ATOM 5230 HB3 LYS A 314 18.460 -0.084 -23.266 1.00 0.00 H -ATOM 5231 HB2 LYS A 314 18.277 -0.838 -21.711 1.00 0.00 H -ATOM 5232 HG3 LYS A 314 20.789 -1.484 -21.911 1.00 0.00 H -ATOM 5233 HG2 LYS A 314 20.728 -0.871 -23.537 1.00 0.00 H -ATOM 5234 HD3 LYS A 314 18.929 -2.499 -24.110 1.00 0.00 H -ATOM 5235 HD2 LYS A 314 18.929 -3.099 -22.470 1.00 0.00 H -ATOM 5236 HE3 LYS A 314 21.322 -3.849 -22.762 1.00 0.00 H -ATOM 5237 HE2 LYS A 314 21.292 -3.257 -24.417 1.00 0.00 H -ATOM 5238 HZ1 LYS A 314 19.580 -5.351 -23.289 1.00 0.00 H -ATOM 5239 HZ2 LYS A 314 19.476 -4.793 -24.841 1.00 0.00 H -ATOM 5240 HZ3 LYS A 314 20.839 -5.576 -24.332 1.00 0.00 H -ATOM 5241 N LEU A 315 17.612 2.100 -20.627 1.00 48.29 N -ATOM 5242 CA LEU A 315 16.626 3.165 -20.402 1.00 47.39 C -ATOM 5243 C LEU A 315 17.298 4.500 -20.019 1.00 46.64 C -ATOM 5244 O LEU A 315 16.850 5.547 -20.487 1.00 44.68 O -ATOM 5245 CB LEU A 315 15.603 2.740 -19.316 1.00 45.51 C -ATOM 5246 CG LEU A 315 14.751 1.480 -19.618 1.00 49.20 C -ATOM 5247 CD1 LEU A 315 14.079 0.926 -18.346 1.00 44.11 C -ATOM 5248 CD2 LEU A 315 13.719 1.694 -20.736 1.00 42.67 C -ATOM 5249 H LEU A 315 17.670 1.387 -19.912 1.00 0.00 H -ATOM 5250 HA LEU A 315 16.093 3.339 -21.336 1.00 0.00 H -ATOM 5251 HB3 LEU A 315 14.924 3.570 -19.115 1.00 0.00 H -ATOM 5252 HB2 LEU A 315 16.149 2.574 -18.386 1.00 0.00 H -ATOM 5253 HG LEU A 315 15.419 0.708 -19.986 1.00 0.00 H -ATOM 5254 HD11 LEU A 315 13.035 0.653 -18.511 1.00 0.00 H -ATOM 5255 HD12 LEU A 315 14.593 0.030 -18.000 1.00 0.00 H -ATOM 5256 HD13 LEU A 315 14.097 1.641 -17.527 1.00 0.00 H -ATOM 5257 HD21 LEU A 315 13.521 0.759 -21.260 1.00 0.00 H -ATOM 5258 HD22 LEU A 315 12.770 2.066 -20.351 1.00 0.00 H -ATOM 5259 HD23 LEU A 315 14.074 2.401 -21.478 1.00 0.00 H -ATOM 5260 N LEU A 316 18.377 4.431 -19.216 1.00 46.35 N -ATOM 5261 CA LEU A 316 19.188 5.570 -18.779 1.00 46.61 C -ATOM 5262 C LEU A 316 20.473 5.694 -19.621 1.00 48.67 C -ATOM 5263 O LEU A 316 21.567 5.774 -19.062 1.00 53.10 O -ATOM 5264 CB LEU A 316 19.496 5.450 -17.263 1.00 46.32 C -ATOM 5265 CG LEU A 316 18.273 5.583 -16.331 1.00 44.15 C -ATOM 5266 CD1 LEU A 316 18.702 5.436 -14.861 1.00 45.10 C -ATOM 5267 CD2 LEU A 316 17.509 6.902 -16.538 1.00 43.94 C -ATOM 5268 H LEU A 316 18.668 3.528 -18.865 1.00 0.00 H -ATOM 5269 HA LEU A 316 18.638 6.496 -18.946 1.00 0.00 H -ATOM 5270 HB3 LEU A 316 20.204 6.229 -16.973 1.00 0.00 H -ATOM 5271 HB2 LEU A 316 20.002 4.502 -17.070 1.00 0.00 H -ATOM 5272 HG LEU A 316 17.593 4.758 -16.547 1.00 0.00 H -ATOM 5273 HD11 LEU A 316 17.850 5.192 -14.227 1.00 0.00 H -ATOM 5274 HD12 LEU A 316 19.447 4.651 -14.733 1.00 0.00 H -ATOM 5275 HD13 LEU A 316 19.132 6.363 -14.480 1.00 0.00 H -ATOM 5276 HD21 LEU A 316 17.078 7.271 -15.608 1.00 0.00 H -ATOM 5277 HD22 LEU A 316 18.157 7.688 -16.926 1.00 0.00 H -ATOM 5278 HD23 LEU A 316 16.692 6.770 -17.246 1.00 0.00 H -ATOM 5279 N THR A 317 20.327 5.744 -20.955 1.00 47.73 N -ATOM 5280 CA THR A 317 21.422 6.077 -21.874 1.00 47.25 C -ATOM 5281 C THR A 317 21.474 7.604 -22.068 1.00 46.98 C -ATOM 5282 O THR A 317 20.430 8.208 -22.313 1.00 45.81 O -ATOM 5283 CB THR A 317 21.221 5.415 -23.259 1.00 48.27 C -ATOM 5284 OG1 THR A 317 21.135 4.013 -23.095 1.00 50.27 O -ATOM 5285 CG2 THR A 317 22.345 5.678 -24.274 1.00 46.88 C -ATOM 5286 H THR A 317 19.404 5.669 -21.358 1.00 0.00 H -ATOM 5287 HA THR A 317 22.375 5.736 -21.469 1.00 0.00 H -ATOM 5288 HB THR A 317 20.280 5.759 -23.686 1.00 0.00 H -ATOM 5289 HG1 THR A 317 20.370 3.818 -22.546 1.00 0.00 H -ATOM 5290 HG21 THR A 317 22.182 5.109 -25.188 1.00 0.00 H -ATOM 5291 HG22 THR A 317 22.407 6.728 -24.556 1.00 0.00 H -ATOM 5292 HG23 THR A 317 23.315 5.383 -23.873 1.00 0.00 H -ATOM 5293 N MET A 318 22.672 8.200 -21.927 1.00 47.85 N -ATOM 5294 CA MET A 318 22.895 9.653 -21.970 1.00 48.95 C -ATOM 5295 C MET A 318 22.528 10.300 -23.318 1.00 47.42 C -ATOM 5296 O MET A 318 21.864 11.335 -23.322 1.00 46.76 O -ATOM 5297 CB MET A 318 24.357 9.975 -21.584 1.00 51.20 C -ATOM 5298 CG MET A 318 24.715 9.639 -20.124 1.00 56.41 C -ATOM 5299 SD MET A 318 23.902 10.665 -18.866 1.00 63.20 S -ATOM 5300 CE MET A 318 24.856 12.197 -19.027 1.00 56.26 C -ATOM 5301 H MET A 318 23.491 7.633 -21.745 1.00 0.00 H -ATOM 5302 HA MET A 318 22.238 10.101 -21.223 1.00 0.00 H -ATOM 5303 HB3 MET A 318 24.553 11.033 -21.758 1.00 0.00 H -ATOM 5304 HB2 MET A 318 25.040 9.444 -22.248 1.00 0.00 H -ATOM 5305 HG3 MET A 318 25.793 9.728 -19.984 1.00 0.00 H -ATOM 5306 HG2 MET A 318 24.471 8.599 -19.910 1.00 0.00 H -ATOM 5307 HE1 MET A 318 24.442 12.970 -18.382 1.00 0.00 H -ATOM 5308 HE2 MET A 318 25.890 12.023 -18.734 1.00 0.00 H -ATOM 5309 HE3 MET A 318 24.838 12.568 -20.051 1.00 0.00 H -ATOM 5310 N ASP A 319 22.933 9.656 -24.423 1.00 48.08 N -ATOM 5311 CA ASP A 319 22.613 10.044 -25.795 1.00 48.37 C -ATOM 5312 C ASP A 319 21.184 9.547 -26.131 1.00 46.80 C -ATOM 5313 O ASP A 319 20.968 8.334 -26.090 1.00 47.05 O -ATOM 5314 CB ASP A 319 23.661 9.416 -26.746 1.00 49.38 C -ATOM 5315 CG ASP A 319 23.569 9.845 -28.214 1.00 48.19 C -ATOM 5316 OD1 ASP A 319 22.811 10.791 -28.515 1.00 45.89 O -ATOM 5317 OD2 ASP A 319 24.313 9.248 -29.022 1.00 47.50 O1- -ATOM 5318 H ASP A 319 23.490 8.816 -24.327 1.00 0.00 H -ATOM 5319 HA ASP A 319 22.711 11.127 -25.854 1.00 0.00 H -ATOM 5320 HB3 ASP A 319 23.592 8.330 -26.699 1.00 0.00 H -ATOM 5321 HB2 ASP A 319 24.649 9.694 -26.391 1.00 0.00 H -ATOM 5322 N PRO A 320 20.231 10.459 -26.445 1.00 47.89 N -ATOM 5323 CA PRO A 320 18.835 10.066 -26.721 1.00 48.04 C -ATOM 5324 C PRO A 320 18.597 9.209 -27.981 1.00 48.64 C -ATOM 5325 O PRO A 320 17.605 8.481 -27.997 1.00 48.94 O -ATOM 5326 CB PRO A 320 18.078 11.398 -26.789 1.00 47.83 C -ATOM 5327 CG PRO A 320 19.127 12.421 -27.187 1.00 47.06 C -ATOM 5328 CD PRO A 320 20.380 11.917 -26.484 1.00 48.19 C -ATOM 5329 HA PRO A 320 18.454 9.497 -25.871 1.00 0.00 H -ATOM 5330 HB3 PRO A 320 17.696 11.632 -25.798 1.00 0.00 H -ATOM 5331 HB2 PRO A 320 17.226 11.389 -27.470 1.00 0.00 H -ATOM 5332 HG3 PRO A 320 18.863 13.444 -26.919 1.00 0.00 H -ATOM 5333 HG2 PRO A 320 19.276 12.384 -28.268 1.00 0.00 H -ATOM 5334 HD2 PRO A 320 21.268 12.258 -27.013 1.00 0.00 H -ATOM 5335 HD3 PRO A 320 20.423 12.295 -25.462 1.00 0.00 H -ATOM 5336 N ILE A 321 19.487 9.275 -28.991 1.00 49.64 N -ATOM 5337 CA ILE A 321 19.382 8.440 -30.197 1.00 49.92 C -ATOM 5338 C ILE A 321 19.865 6.987 -29.985 1.00 49.62 C -ATOM 5339 O ILE A 321 19.410 6.104 -30.711 1.00 51.30 O -ATOM 5340 CB ILE A 321 20.110 9.051 -31.430 1.00 51.44 C -ATOM 5341 CG1 ILE A 321 21.636 9.242 -31.268 1.00 52.78 C -ATOM 5342 CG2 ILE A 321 19.435 10.360 -31.876 1.00 51.99 C -ATOM 5343 CD1 ILE A 321 22.395 9.382 -32.595 1.00 56.13 C -ATOM 5344 H ILE A 321 20.285 9.892 -28.931 1.00 0.00 H -ATOM 5345 HA ILE A 321 18.325 8.370 -30.462 1.00 0.00 H -ATOM 5346 HB ILE A 321 19.968 8.346 -32.251 1.00 0.00 H -ATOM 5347 HG13 ILE A 321 22.086 8.422 -30.712 1.00 0.00 H -ATOM 5348 HG12 ILE A 321 21.812 10.138 -30.679 1.00 0.00 H -ATOM 5349 HG21 ILE A 321 19.862 10.733 -32.807 1.00 0.00 H -ATOM 5350 HG22 ILE A 321 18.367 10.216 -32.046 1.00 0.00 H -ATOM 5351 HG23 ILE A 321 19.548 11.143 -31.125 1.00 0.00 H -ATOM 5352 HD11 ILE A 321 23.460 9.200 -32.450 1.00 0.00 H -ATOM 5353 HD12 ILE A 321 22.038 8.672 -33.342 1.00 0.00 H -ATOM 5354 HD13 ILE A 321 22.289 10.387 -33.005 1.00 0.00 H -ATOM 5355 N LYS A 322 20.731 6.758 -28.981 1.00 47.58 N -ATOM 5356 CA LYS A 322 21.191 5.430 -28.562 1.00 47.09 C -ATOM 5357 C LYS A 322 20.295 4.790 -27.488 1.00 45.74 C -ATOM 5358 O LYS A 322 20.442 3.595 -27.232 1.00 45.16 O -ATOM 5359 CB LYS A 322 22.644 5.531 -28.062 1.00 47.98 C -ATOM 5360 CG LYS A 322 23.648 5.763 -29.198 1.00 49.12 C -ATOM 5361 CD LYS A 322 25.084 5.909 -28.686 1.00 52.89 C -ATOM 5362 CE LYS A 322 26.092 6.004 -29.836 1.00 53.21 C -ATOM 5363 NZ LYS A 322 27.434 6.325 -29.333 1.00 57.96 N1+ -ATOM 5364 H LYS A 322 21.061 7.536 -28.426 1.00 0.00 H -ATOM 5365 HA LYS A 322 21.178 4.759 -29.424 1.00 0.00 H -ATOM 5366 HB3 LYS A 322 22.928 4.603 -27.563 1.00 0.00 H -ATOM 5367 HB2 LYS A 322 22.726 6.315 -27.311 1.00 0.00 H -ATOM 5368 HG3 LYS A 322 23.377 6.658 -29.759 1.00 0.00 H -ATOM 5369 HG2 LYS A 322 23.594 4.932 -29.902 1.00 0.00 H -ATOM 5370 HD3 LYS A 322 25.337 5.064 -28.044 1.00 0.00 H -ATOM 5371 HD2 LYS A 322 25.151 6.799 -28.060 1.00 0.00 H -ATOM 5372 HE3 LYS A 322 25.789 6.778 -30.541 1.00 0.00 H -ATOM 5373 HE2 LYS A 322 26.130 5.065 -30.388 1.00 0.00 H -ATOM 5374 HZ1 LYS A 322 27.744 5.620 -28.681 1.00 0.00 H -ATOM 5375 HZ2 LYS A 322 28.086 6.386 -30.103 1.00 0.00 H -ATOM 5376 HZ3 LYS A 322 27.409 7.225 -28.870 1.00 0.00 H -ATOM 5377 N ARG A 323 19.393 5.580 -26.884 1.00 46.29 N -ATOM 5378 CA ARG A 323 18.432 5.156 -25.868 1.00 44.44 C -ATOM 5379 C ARG A 323 17.386 4.200 -26.469 1.00 45.15 C -ATOM 5380 O ARG A 323 16.881 4.468 -27.561 1.00 43.77 O -ATOM 5381 CB ARG A 323 17.798 6.432 -25.275 1.00 45.36 C -ATOM 5382 CG ARG A 323 17.118 6.279 -23.901 1.00 44.17 C -ATOM 5383 CD ARG A 323 16.591 7.627 -23.368 1.00 47.80 C -ATOM 5384 NE ARG A 323 17.680 8.582 -23.088 1.00 46.04 N -ATOM 5385 CZ ARG A 323 17.625 9.925 -23.166 1.00 44.53 C -ATOM 5386 NH1 ARG A 323 16.492 10.569 -23.466 1.00 41.82 N -ATOM 5387 NH2 ARG A 323 18.732 10.646 -22.953 1.00 47.51 N1+ -ATOM 5388 H ARG A 323 19.339 6.551 -27.156 1.00 0.00 H -ATOM 5389 HA ARG A 323 18.971 4.621 -25.086 1.00 0.00 H -ATOM 5390 HB3 ARG A 323 17.090 6.855 -25.988 1.00 0.00 H -ATOM 5391 HB2 ARG A 323 18.586 7.179 -25.164 1.00 0.00 H -ATOM 5392 HG3 ARG A 323 17.879 5.912 -23.212 1.00 0.00 H -ATOM 5393 HG2 ARG A 323 16.325 5.530 -23.900 1.00 0.00 H -ATOM 5394 HD3 ARG A 323 15.879 7.521 -22.550 1.00 0.00 H -ATOM 5395 HD2 ARG A 323 16.038 8.071 -24.193 1.00 0.00 H -ATOM 5396 HE ARG A 323 18.562 8.177 -22.799 1.00 0.00 H -ATOM 5397 HH12 ARG A 323 16.495 11.580 -23.598 1.00 0.00 H -ATOM 5398 HH11 ARG A 323 15.627 10.057 -23.582 1.00 0.00 H -ATOM 5399 HH22 ARG A 323 18.712 11.659 -23.043 1.00 0.00 H -ATOM 5400 HH21 ARG A 323 19.608 10.188 -22.737 1.00 0.00 H -ATOM 5401 N ILE A 324 17.092 3.104 -25.749 1.00 45.91 N -ATOM 5402 CA ILE A 324 16.134 2.063 -26.144 1.00 46.05 C -ATOM 5403 C ILE A 324 14.700 2.623 -26.279 1.00 45.46 C -ATOM 5404 O ILE A 324 14.357 3.564 -25.568 1.00 42.55 O -ATOM 5405 CB ILE A 324 16.148 0.915 -25.089 1.00 47.35 C -ATOM 5406 CG1 ILE A 324 15.511 -0.391 -25.607 1.00 51.84 C -ATOM 5407 CG2 ILE A 324 15.540 1.301 -23.722 1.00 53.59 C -ATOM 5408 CD1 ILE A 324 15.782 -1.611 -24.719 1.00 56.10 C -ATOM 5409 H ILE A 324 17.554 2.957 -24.862 1.00 0.00 H -ATOM 5410 HA ILE A 324 16.451 1.673 -27.113 1.00 0.00 H -ATOM 5411 HB ILE A 324 17.201 0.698 -24.917 1.00 0.00 H -ATOM 5412 HG13 ILE A 324 15.874 -0.602 -26.614 1.00 0.00 H -ATOM 5413 HG12 ILE A 324 14.434 -0.265 -25.690 1.00 0.00 H -ATOM 5414 HG21 ILE A 324 15.797 0.575 -22.951 1.00 0.00 H -ATOM 5415 HG22 ILE A 324 15.904 2.271 -23.388 1.00 0.00 H -ATOM 5416 HG23 ILE A 324 14.451 1.358 -23.764 1.00 0.00 H -ATOM 5417 HD11 ILE A 324 15.625 -2.533 -25.277 1.00 0.00 H -ATOM 5418 HD12 ILE A 324 16.803 -1.617 -24.344 1.00 0.00 H -ATOM 5419 HD13 ILE A 324 15.112 -1.629 -23.859 1.00 0.00 H -ATOM 5420 N THR A 325 13.892 2.051 -27.183 1.00 44.32 N -ATOM 5421 CA THR A 325 12.479 2.413 -27.340 1.00 44.97 C -ATOM 5422 C THR A 325 11.585 1.604 -26.374 1.00 45.37 C -ATOM 5423 O THR A 325 12.033 0.609 -25.802 1.00 43.60 O -ATOM 5424 CB THR A 325 11.999 2.167 -28.794 1.00 45.35 C -ATOM 5425 OG1 THR A 325 11.896 0.795 -29.115 1.00 47.75 O -ATOM 5426 CG2 THR A 325 12.856 2.872 -29.857 1.00 46.52 C -ATOM 5427 H THR A 325 14.222 1.288 -27.759 1.00 0.00 H -ATOM 5428 HA THR A 325 12.343 3.473 -27.116 1.00 0.00 H -ATOM 5429 HB THR A 325 10.991 2.573 -28.888 1.00 0.00 H -ATOM 5430 HG1 THR A 325 11.492 0.729 -29.986 1.00 0.00 H -ATOM 5431 HG21 THR A 325 12.432 2.737 -30.852 1.00 0.00 H -ATOM 5432 HG22 THR A 325 12.911 3.944 -29.664 1.00 0.00 H -ATOM 5433 HG23 THR A 325 13.875 2.485 -29.878 1.00 0.00 H -ATOM 5434 N SER A 326 10.327 2.051 -26.214 1.00 46.21 N -ATOM 5435 CA SER A 326 9.313 1.400 -25.379 1.00 48.15 C -ATOM 5436 C SER A 326 8.993 -0.048 -25.799 1.00 47.95 C -ATOM 5437 O SER A 326 8.914 -0.909 -24.924 1.00 49.58 O -ATOM 5438 CB SER A 326 8.051 2.283 -25.291 1.00 46.61 C -ATOM 5439 OG SER A 326 7.393 2.401 -26.537 1.00 51.24 O -ATOM 5440 H SER A 326 10.021 2.872 -26.721 1.00 0.00 H -ATOM 5441 HA SER A 326 9.739 1.351 -24.376 1.00 0.00 H -ATOM 5442 HB3 SER A 326 8.289 3.277 -24.922 1.00 0.00 H -ATOM 5443 HB2 SER A 326 7.347 1.855 -24.576 1.00 0.00 H -ATOM 5444 HG SER A 326 7.957 2.892 -27.143 1.00 0.00 H -ATOM 5445 N GLU A 327 8.865 -0.298 -27.115 1.00 48.30 N -ATOM 5446 CA GLU A 327 8.629 -1.624 -27.681 1.00 49.29 C -ATOM 5447 C GLU A 327 9.832 -2.574 -27.532 1.00 47.25 C -ATOM 5448 O GLU A 327 9.613 -3.731 -27.181 1.00 47.66 O -ATOM 5449 CB GLU A 327 8.097 -1.550 -29.135 1.00 50.19 C -ATOM 5450 CG GLU A 327 8.968 -0.876 -30.225 1.00 57.27 C -ATOM 5451 CD GLU A 327 8.961 0.659 -30.274 1.00 63.43 C -ATOM 5452 OE1 GLU A 327 8.300 1.299 -29.427 1.00 59.89 O -ATOM 5453 OE2 GLU A 327 9.660 1.182 -31.169 1.00 67.48 O1- -ATOM 5454 H GLU A 327 8.897 0.465 -27.781 1.00 0.00 H -ATOM 5455 HA GLU A 327 7.822 -2.066 -27.093 1.00 0.00 H -ATOM 5456 HB3 GLU A 327 7.120 -1.078 -29.118 1.00 0.00 H -ATOM 5457 HB2 GLU A 327 7.893 -2.570 -29.465 1.00 0.00 H -ATOM 5458 HG3 GLU A 327 8.605 -1.211 -31.198 1.00 0.00 H -ATOM 5459 HG2 GLU A 327 9.998 -1.224 -30.162 1.00 0.00 H -ATOM 5460 N GLN A 328 11.066 -2.075 -27.734 1.00 47.51 N -ATOM 5461 CA GLN A 328 12.310 -2.829 -27.521 1.00 48.87 C -ATOM 5462 C GLN A 328 12.537 -3.252 -26.059 1.00 49.46 C -ATOM 5463 O GLN A 328 13.067 -4.339 -25.820 1.00 50.93 O -ATOM 5464 CB GLN A 328 13.514 -2.007 -28.016 1.00 50.16 C -ATOM 5465 CG GLN A 328 13.660 -1.957 -29.547 1.00 52.69 C -ATOM 5466 CD GLN A 328 14.818 -1.052 -29.984 1.00 58.57 C -ATOM 5467 OE1 GLN A 328 15.122 -0.049 -29.339 1.00 58.33 O -ATOM 5468 NE2 GLN A 328 15.460 -1.393 -31.103 1.00 63.85 N -ATOM 5469 H GLN A 328 11.172 -1.108 -28.009 1.00 0.00 H -ATOM 5470 HA GLN A 328 12.249 -3.744 -28.113 1.00 0.00 H -ATOM 5471 HB3 GLN A 328 14.438 -2.418 -27.605 1.00 0.00 H -ATOM 5472 HB2 GLN A 328 13.429 -0.996 -27.619 1.00 0.00 H -ATOM 5473 HG3 GLN A 328 12.744 -1.589 -30.007 1.00 0.00 H -ATOM 5474 HG2 GLN A 328 13.818 -2.966 -29.930 1.00 0.00 H -ATOM 5475 HE22 GLN A 328 16.225 -0.826 -31.437 1.00 0.00 H -ATOM 5476 HE21 GLN A 328 15.187 -2.215 -31.621 1.00 0.00 H -ATOM 5477 N ALA A 329 12.113 -2.393 -25.117 1.00 47.62 N -ATOM 5478 CA ALA A 329 12.155 -2.652 -23.682 1.00 47.39 C -ATOM 5479 C ALA A 329 11.155 -3.734 -23.240 1.00 47.39 C -ATOM 5480 O ALA A 329 11.493 -4.503 -22.346 1.00 46.84 O -ATOM 5481 CB ALA A 329 11.936 -1.335 -22.926 1.00 43.92 C -ATOM 5482 H ALA A 329 11.712 -1.508 -25.399 1.00 0.00 H -ATOM 5483 HA ALA A 329 13.156 -3.012 -23.439 1.00 0.00 H -ATOM 5484 HB1 ALA A 329 12.018 -1.478 -21.848 1.00 0.00 H -ATOM 5485 HB2 ALA A 329 12.681 -0.592 -23.213 1.00 0.00 H -ATOM 5486 HB3 ALA A 329 10.953 -0.913 -23.137 1.00 0.00 H -ATOM 5487 N MET A 330 9.981 -3.822 -23.894 1.00 46.45 N -ATOM 5488 CA MET A 330 8.986 -4.879 -23.665 1.00 48.43 C -ATOM 5489 C MET A 330 9.432 -6.266 -24.170 1.00 49.64 C -ATOM 5490 O MET A 330 8.993 -7.263 -23.597 1.00 50.50 O -ATOM 5491 CB MET A 330 7.636 -4.487 -24.299 1.00 48.63 C -ATOM 5492 CG MET A 330 6.949 -3.308 -23.596 1.00 51.22 C -ATOM 5493 SD MET A 330 5.562 -2.589 -24.515 1.00 55.41 S -ATOM 5494 CE MET A 330 4.336 -3.911 -24.333 1.00 56.02 C -ATOM 5495 H MET A 330 9.766 -3.155 -24.622 1.00 0.00 H -ATOM 5496 HA MET A 330 8.835 -4.972 -22.587 1.00 0.00 H -ATOM 5497 HB3 MET A 330 6.959 -5.341 -24.263 1.00 0.00 H -ATOM 5498 HB2 MET A 330 7.769 -4.257 -25.356 1.00 0.00 H -ATOM 5499 HG3 MET A 330 7.673 -2.516 -23.428 1.00 0.00 H -ATOM 5500 HG2 MET A 330 6.597 -3.610 -22.609 1.00 0.00 H -ATOM 5501 HE1 MET A 330 3.396 -3.615 -24.798 1.00 0.00 H -ATOM 5502 HE2 MET A 330 4.681 -4.827 -24.811 1.00 0.00 H -ATOM 5503 HE3 MET A 330 4.149 -4.117 -23.278 1.00 0.00 H -ATOM 5504 N GLN A 331 10.298 -6.310 -25.199 1.00 49.38 N -ATOM 5505 CA GLN A 331 10.887 -7.541 -25.745 1.00 48.68 C -ATOM 5506 C GLN A 331 12.131 -8.028 -24.972 1.00 46.61 C -ATOM 5507 O GLN A 331 12.658 -9.087 -25.313 1.00 44.51 O -ATOM 5508 CB GLN A 331 11.230 -7.342 -27.243 1.00 49.53 C -ATOM 5509 CG GLN A 331 10.051 -7.016 -28.186 1.00 53.82 C -ATOM 5510 CD GLN A 331 8.823 -7.911 -28.005 1.00 57.74 C -ATOM 5511 OE1 GLN A 331 8.917 -9.130 -28.122 1.00 63.98 O -ATOM 5512 NE2 GLN A 331 7.664 -7.307 -27.733 1.00 65.89 N -ATOM 5513 H GLN A 331 10.608 -5.447 -25.623 1.00 0.00 H -ATOM 5514 HA GLN A 331 10.158 -8.349 -25.656 1.00 0.00 H -ATOM 5515 HB3 GLN A 331 11.708 -8.248 -27.620 1.00 0.00 H -ATOM 5516 HB2 GLN A 331 11.980 -6.556 -27.343 1.00 0.00 H -ATOM 5517 HG3 GLN A 331 10.384 -7.091 -29.222 1.00 0.00 H -ATOM 5518 HG2 GLN A 331 9.751 -5.983 -28.050 1.00 0.00 H -ATOM 5519 HE22 GLN A 331 6.826 -7.856 -27.609 1.00 0.00 H -ATOM 5520 HE21 GLN A 331 7.618 -6.302 -27.647 1.00 0.00 H -ATOM 5521 N ASP A 332 12.579 -7.268 -23.957 1.00 45.92 N -ATOM 5522 CA ASP A 332 13.751 -7.554 -23.125 1.00 45.71 C -ATOM 5523 C ASP A 332 13.556 -8.871 -22.327 1.00 46.65 C -ATOM 5524 O ASP A 332 12.472 -9.062 -21.767 1.00 46.85 O -ATOM 5525 CB ASP A 332 13.996 -6.358 -22.177 1.00 45.86 C -ATOM 5526 CG ASP A 332 15.370 -6.358 -21.512 1.00 45.05 C -ATOM 5527 OD1 ASP A 332 16.218 -5.557 -21.963 1.00 43.71 O -ATOM 5528 OD2 ASP A 332 15.556 -7.150 -20.563 1.00 46.92 O1- -ATOM 5529 H ASP A 332 12.085 -6.416 -23.732 1.00 0.00 H -ATOM 5530 HA ASP A 332 14.586 -7.628 -23.822 1.00 0.00 H -ATOM 5531 HB3 ASP A 332 13.237 -6.297 -21.396 1.00 0.00 H -ATOM 5532 HB2 ASP A 332 13.902 -5.422 -22.729 1.00 0.00 H -ATOM 5533 N PRO A 333 14.588 -9.754 -22.277 1.00 45.62 N -ATOM 5534 CA PRO A 333 14.510 -11.047 -21.563 1.00 46.71 C -ATOM 5535 C PRO A 333 14.370 -10.980 -20.026 1.00 47.99 C -ATOM 5536 O PRO A 333 14.183 -12.032 -19.415 1.00 49.03 O -ATOM 5537 CB PRO A 333 15.788 -11.785 -21.995 1.00 47.14 C -ATOM 5538 CG PRO A 333 16.777 -10.674 -22.296 1.00 46.47 C -ATOM 5539 CD PRO A 333 15.893 -9.607 -22.929 1.00 46.04 C -ATOM 5540 HA PRO A 333 13.644 -11.601 -21.930 1.00 0.00 H -ATOM 5541 HB3 PRO A 333 15.586 -12.352 -22.905 1.00 0.00 H -ATOM 5542 HB2 PRO A 333 16.170 -12.489 -21.254 1.00 0.00 H -ATOM 5543 HG3 PRO A 333 17.603 -10.988 -22.935 1.00 0.00 H -ATOM 5544 HG2 PRO A 333 17.197 -10.296 -21.362 1.00 0.00 H -ATOM 5545 HD2 PRO A 333 16.345 -8.624 -22.808 1.00 0.00 H -ATOM 5546 HD3 PRO A 333 15.770 -9.797 -23.996 1.00 0.00 H -ATOM 5547 N TYR A 334 14.408 -9.772 -19.434 1.00 47.35 N -ATOM 5548 CA TYR A 334 13.999 -9.487 -18.055 1.00 47.78 C -ATOM 5549 C TYR A 334 12.530 -9.870 -17.778 1.00 48.93 C -ATOM 5550 O TYR A 334 12.236 -10.381 -16.698 1.00 50.44 O -ATOM 5551 CB TYR A 334 14.255 -7.990 -17.769 1.00 48.29 C -ATOM 5552 CG TYR A 334 13.766 -7.454 -16.431 1.00 49.53 C -ATOM 5553 CD1 TYR A 334 14.314 -7.944 -15.228 1.00 55.46 C -ATOM 5554 CD2 TYR A 334 12.764 -6.462 -16.386 1.00 54.76 C -ATOM 5555 CE1 TYR A 334 13.869 -7.439 -13.992 1.00 53.39 C -ATOM 5556 CE2 TYR A 334 12.332 -5.943 -15.151 1.00 56.10 C -ATOM 5557 CZ TYR A 334 12.885 -6.431 -13.951 1.00 56.50 C -ATOM 5558 OH TYR A 334 12.456 -5.938 -12.753 1.00 53.45 O -ATOM 5559 H TYR A 334 14.624 -8.957 -19.995 1.00 0.00 H -ATOM 5560 HA TYR A 334 14.632 -10.082 -17.395 1.00 0.00 H -ATOM 5561 HB3 TYR A 334 13.779 -7.400 -18.554 1.00 0.00 H -ATOM 5562 HB2 TYR A 334 15.320 -7.773 -17.848 1.00 0.00 H -ATOM 5563 HD1 TYR A 334 15.075 -8.711 -15.250 1.00 0.00 H -ATOM 5564 HD2 TYR A 334 12.321 -6.091 -17.299 1.00 0.00 H -ATOM 5565 HE1 TYR A 334 14.281 -7.835 -13.076 1.00 0.00 H -ATOM 5566 HE2 TYR A 334 11.568 -5.181 -15.125 1.00 0.00 H -ATOM 5567 HH TYR A 334 12.898 -6.338 -12.002 1.00 0.00 H -ATOM 5568 N PHE A 335 11.648 -9.641 -18.766 1.00 48.67 N -ATOM 5569 CA PHE A 335 10.224 -9.972 -18.700 1.00 48.60 C -ATOM 5570 C PHE A 335 9.906 -11.447 -18.995 1.00 49.78 C -ATOM 5571 O PHE A 335 8.816 -11.892 -18.637 1.00 50.13 O -ATOM 5572 CB PHE A 335 9.433 -9.014 -19.611 1.00 49.20 C -ATOM 5573 CG PHE A 335 9.496 -7.566 -19.159 1.00 47.56 C -ATOM 5574 CD1 PHE A 335 8.998 -7.206 -17.890 1.00 45.51 C -ATOM 5575 CD2 PHE A 335 10.092 -6.575 -19.970 1.00 48.18 C -ATOM 5576 CE1 PHE A 335 9.102 -5.896 -17.450 1.00 46.52 C -ATOM 5577 CE2 PHE A 335 10.154 -5.263 -19.516 1.00 48.95 C -ATOM 5578 CZ PHE A 335 9.658 -4.927 -18.267 1.00 47.14 C -ATOM 5579 H PHE A 335 11.966 -9.223 -19.631 1.00 0.00 H -ATOM 5580 HA PHE A 335 9.885 -9.809 -17.678 1.00 0.00 H -ATOM 5581 HB3 PHE A 335 8.383 -9.308 -19.648 1.00 0.00 H -ATOM 5582 HB2 PHE A 335 9.802 -9.082 -20.634 1.00 0.00 H -ATOM 5583 HD1 PHE A 335 8.545 -7.950 -17.252 1.00 0.00 H -ATOM 5584 HD2 PHE A 335 10.493 -6.827 -20.942 1.00 0.00 H -ATOM 5585 HE1 PHE A 335 8.739 -5.622 -16.474 1.00 0.00 H -ATOM 5586 HE2 PHE A 335 10.591 -4.488 -20.122 1.00 0.00 H -ATOM 5587 HZ PHE A 335 9.706 -3.906 -17.930 1.00 0.00 H -ATOM 5588 N LEU A 336 10.858 -12.184 -19.592 1.00 50.12 N -ATOM 5589 CA LEU A 336 10.778 -13.632 -19.807 1.00 52.19 C -ATOM 5590 C LEU A 336 11.331 -14.427 -18.609 1.00 53.17 C -ATOM 5591 O LEU A 336 10.974 -15.595 -18.456 1.00 54.12 O -ATOM 5592 CB LEU A 336 11.549 -14.006 -21.094 1.00 51.38 C -ATOM 5593 CG LEU A 336 11.003 -13.353 -22.384 1.00 53.03 C -ATOM 5594 CD1 LEU A 336 11.918 -13.655 -23.590 1.00 51.66 C -ATOM 5595 CD2 LEU A 336 9.530 -13.723 -22.660 1.00 48.01 C -ATOM 5596 H LEU A 336 11.728 -11.743 -19.857 1.00 0.00 H -ATOM 5597 HA LEU A 336 9.733 -13.923 -19.923 1.00 0.00 H -ATOM 5598 HB3 LEU A 336 11.538 -15.089 -21.222 1.00 0.00 H -ATOM 5599 HB2 LEU A 336 12.597 -13.731 -20.969 1.00 0.00 H -ATOM 5600 HG LEU A 336 11.044 -12.274 -22.242 1.00 0.00 H -ATOM 5601 HD11 LEU A 336 12.205 -12.732 -24.095 1.00 0.00 H -ATOM 5602 HD12 LEU A 336 12.839 -14.155 -23.290 1.00 0.00 H -ATOM 5603 HD13 LEU A 336 11.439 -14.295 -24.331 1.00 0.00 H -ATOM 5604 HD21 LEU A 336 9.337 -13.924 -23.713 1.00 0.00 H -ATOM 5605 HD22 LEU A 336 9.218 -14.607 -22.103 1.00 0.00 H -ATOM 5606 HD23 LEU A 336 8.870 -12.904 -22.370 1.00 0.00 H -ATOM 5607 N GLU A 337 12.177 -13.786 -17.785 1.00 52.87 N -ATOM 5608 CA GLU A 337 12.754 -14.340 -16.563 1.00 53.06 C -ATOM 5609 C GLU A 337 11.704 -14.427 -15.438 1.00 53.51 C -ATOM 5610 O GLU A 337 10.811 -13.582 -15.369 1.00 52.97 O -ATOM 5611 CB GLU A 337 13.969 -13.463 -16.186 1.00 53.27 C -ATOM 5612 CG GLU A 337 14.781 -13.936 -14.966 1.00 52.66 C -ATOM 5613 CD GLU A 337 15.982 -13.027 -14.716 1.00 57.38 C -ATOM 5614 OE1 GLU A 337 15.751 -11.880 -14.273 1.00 54.69 O -ATOM 5615 OE2 GLU A 337 17.113 -13.482 -14.990 1.00 56.94 O1- -ATOM 5616 H GLU A 337 12.421 -12.827 -17.989 1.00 0.00 H -ATOM 5617 HA GLU A 337 13.112 -15.348 -16.783 1.00 0.00 H -ATOM 5618 HB3 GLU A 337 13.633 -12.442 -16.008 1.00 0.00 H -ATOM 5619 HB2 GLU A 337 14.636 -13.406 -17.047 1.00 0.00 H -ATOM 5620 HG3 GLU A 337 15.124 -14.960 -15.115 1.00 0.00 H -ATOM 5621 HG2 GLU A 337 14.168 -13.937 -14.066 1.00 0.00 H -ATOM 5622 N ASP A 338 11.850 -15.445 -14.574 1.00 54.61 N -ATOM 5623 CA ASP A 338 11.027 -15.700 -13.388 1.00 56.90 C -ATOM 5624 C ASP A 338 11.303 -14.625 -12.304 1.00 55.92 C -ATOM 5625 O ASP A 338 12.478 -14.379 -12.022 1.00 54.87 O -ATOM 5626 CB ASP A 338 11.383 -17.107 -12.845 1.00 58.48 C -ATOM 5627 CG ASP A 338 10.510 -17.584 -11.680 1.00 61.77 C -ATOM 5628 OD1 ASP A 338 9.274 -17.618 -11.868 1.00 64.05 O -ATOM 5629 OD2 ASP A 338 11.097 -17.963 -10.644 1.00 69.82 O1- -ATOM 5630 H ASP A 338 12.617 -16.088 -14.709 1.00 0.00 H -ATOM 5631 HA ASP A 338 9.989 -15.696 -13.716 1.00 0.00 H -ATOM 5632 HB3 ASP A 338 12.426 -17.120 -12.521 1.00 0.00 H -ATOM 5633 HB2 ASP A 338 11.320 -17.856 -13.636 1.00 0.00 H -ATOM 5634 N PRO A 339 10.262 -14.013 -11.687 1.00 55.96 N -ATOM 5635 CA PRO A 339 8.817 -14.177 -11.955 1.00 56.43 C -ATOM 5636 C PRO A 339 8.348 -13.380 -13.184 1.00 57.44 C -ATOM 5637 O PRO A 339 8.860 -12.290 -13.422 1.00 58.57 O -ATOM 5638 CB PRO A 339 8.173 -13.626 -10.672 1.00 56.47 C -ATOM 5639 CG PRO A 339 9.123 -12.534 -10.207 1.00 55.76 C -ATOM 5640 CD PRO A 339 10.491 -13.101 -10.562 1.00 55.64 C -ATOM 5641 HA PRO A 339 8.536 -15.221 -12.072 1.00 0.00 H -ATOM 5642 HB3 PRO A 339 8.129 -14.418 -9.923 1.00 0.00 H -ATOM 5643 HB2 PRO A 339 7.156 -13.258 -10.814 1.00 0.00 H -ATOM 5644 HG3 PRO A 339 9.017 -12.279 -9.152 1.00 0.00 H -ATOM 5645 HG2 PRO A 339 8.949 -11.629 -10.791 1.00 0.00 H -ATOM 5646 HD2 PRO A 339 11.201 -12.308 -10.801 1.00 0.00 H -ATOM 5647 HD3 PRO A 339 10.891 -13.674 -9.724 1.00 0.00 H -ATOM 5648 N LEU A 340 7.370 -13.919 -13.926 1.00 57.54 N -ATOM 5649 CA LEU A 340 6.719 -13.239 -15.055 1.00 58.24 C -ATOM 5650 C LEU A 340 5.832 -12.061 -14.574 1.00 57.55 C -ATOM 5651 O LEU A 340 5.247 -12.170 -13.494 1.00 57.48 O -ATOM 5652 CB LEU A 340 5.851 -14.271 -15.811 1.00 58.67 C -ATOM 5653 CG LEU A 340 6.648 -15.401 -16.504 1.00 63.50 C -ATOM 5654 CD1 LEU A 340 5.699 -16.475 -17.075 1.00 62.94 C -ATOM 5655 CD2 LEU A 340 7.612 -14.859 -17.577 1.00 64.69 C -ATOM 5656 H LEU A 340 6.991 -14.820 -13.674 1.00 0.00 H -ATOM 5657 HA LEU A 340 7.513 -12.872 -15.705 1.00 0.00 H -ATOM 5658 HB3 LEU A 340 5.250 -13.762 -16.566 1.00 0.00 H -ATOM 5659 HB2 LEU A 340 5.137 -14.708 -15.111 1.00 0.00 H -ATOM 5660 HG LEU A 340 7.255 -15.899 -15.746 1.00 0.00 H -ATOM 5661 HD11 LEU A 340 5.971 -17.466 -16.710 1.00 0.00 H -ATOM 5662 HD12 LEU A 340 4.662 -16.302 -16.787 1.00 0.00 H -ATOM 5663 HD13 LEU A 340 5.721 -16.513 -18.165 1.00 0.00 H -ATOM 5664 HD21 LEU A 340 7.740 -15.548 -18.411 1.00 0.00 H -ATOM 5665 HD22 LEU A 340 7.261 -13.914 -17.988 1.00 0.00 H -ATOM 5666 HD23 LEU A 340 8.601 -14.687 -17.152 1.00 0.00 H -ATOM 5667 N PRO A 341 5.726 -10.969 -15.373 1.00 56.24 N -ATOM 5668 CA PRO A 341 4.842 -9.830 -15.052 1.00 55.12 C -ATOM 5669 C PRO A 341 3.344 -10.200 -15.110 1.00 55.14 C -ATOM 5670 O PRO A 341 2.911 -10.845 -16.065 1.00 55.58 O -ATOM 5671 CB PRO A 341 5.222 -8.766 -16.097 1.00 55.15 C -ATOM 5672 CG PRO A 341 5.723 -9.560 -17.291 1.00 55.95 C -ATOM 5673 CD PRO A 341 6.416 -10.757 -16.648 1.00 55.97 C -ATOM 5674 HA PRO A 341 5.084 -9.455 -14.057 1.00 0.00 H -ATOM 5675 HB3 PRO A 341 6.027 -8.145 -15.704 1.00 0.00 H -ATOM 5676 HB2 PRO A 341 4.402 -8.096 -16.361 1.00 0.00 H -ATOM 5677 HG3 PRO A 341 6.371 -8.987 -17.955 1.00 0.00 H -ATOM 5678 HG2 PRO A 341 4.871 -9.906 -17.878 1.00 0.00 H -ATOM 5679 HD2 PRO A 341 6.373 -11.626 -17.306 1.00 0.00 H -ATOM 5680 HD3 PRO A 341 7.463 -10.528 -16.447 1.00 0.00 H -ATOM 5681 N THR A 342 2.601 -9.800 -14.067 1.00 53.18 N -ATOM 5682 CA THR A 342 1.188 -10.122 -13.852 1.00 53.37 C -ATOM 5683 C THR A 342 0.315 -8.850 -13.937 1.00 53.75 C -ATOM 5684 O THR A 342 0.783 -7.755 -13.623 1.00 53.55 O -ATOM 5685 CB THR A 342 1.004 -10.755 -12.443 1.00 53.50 C -ATOM 5686 OG1 THR A 342 1.453 -9.900 -11.407 1.00 50.04 O -ATOM 5687 CG2 THR A 342 1.737 -12.095 -12.284 1.00 53.86 C -ATOM 5688 H THR A 342 3.035 -9.261 -13.327 1.00 0.00 H -ATOM 5689 HA THR A 342 0.839 -10.832 -14.604 1.00 0.00 H -ATOM 5690 HB THR A 342 -0.059 -10.934 -12.272 1.00 0.00 H -ATOM 5691 HG1 THR A 342 0.830 -9.172 -11.313 1.00 0.00 H -ATOM 5692 HG21 THR A 342 1.523 -12.544 -11.314 1.00 0.00 H -ATOM 5693 HG22 THR A 342 1.430 -12.804 -13.052 1.00 0.00 H -ATOM 5694 HG23 THR A 342 2.817 -11.973 -12.356 1.00 0.00 H -ATOM 5695 N SER A 343 -0.949 -9.035 -14.367 1.00 53.63 N -ATOM 5696 CA SER A 343 -1.953 -7.982 -14.588 1.00 54.96 C -ATOM 5697 C SER A 343 -2.317 -7.182 -13.322 1.00 53.85 C -ATOM 5698 O SER A 343 -2.416 -5.956 -13.389 1.00 53.85 O -ATOM 5699 CB SER A 343 -3.217 -8.610 -15.206 1.00 53.80 C -ATOM 5700 OG SER A 343 -2.985 -8.959 -16.555 1.00 60.51 O -ATOM 5701 H SER A 343 -1.243 -9.964 -14.630 1.00 0.00 H -ATOM 5702 HA SER A 343 -1.533 -7.268 -15.300 1.00 0.00 H -ATOM 5703 HB3 SER A 343 -4.048 -7.903 -15.189 1.00 0.00 H -ATOM 5704 HB2 SER A 343 -3.538 -9.490 -14.647 1.00 0.00 H -ATOM 5705 HG SER A 343 -3.765 -9.399 -16.901 1.00 0.00 H -ATOM 5706 N ASP A 344 -2.458 -7.894 -12.193 1.00 54.11 N -ATOM 5707 CA ASP A 344 -2.511 -7.333 -10.847 1.00 53.72 C -ATOM 5708 C ASP A 344 -1.056 -7.258 -10.365 1.00 53.55 C -ATOM 5709 O ASP A 344 -0.453 -8.309 -10.159 1.00 52.96 O -ATOM 5710 CB ASP A 344 -3.402 -8.218 -9.930 1.00 53.82 C -ATOM 5711 CG ASP A 344 -3.558 -7.769 -8.469 1.00 53.52 C -ATOM 5712 OD1 ASP A 344 -2.990 -6.726 -8.088 1.00 53.87 O -ATOM 5713 OD2 ASP A 344 -4.260 -8.496 -7.732 1.00 59.82 O1- -ATOM 5714 H ASP A 344 -2.369 -8.899 -12.236 1.00 0.00 H -ATOM 5715 HA ASP A 344 -2.925 -6.324 -10.880 1.00 0.00 H -ATOM 5716 HB3 ASP A 344 -3.007 -9.236 -9.924 1.00 0.00 H -ATOM 5717 HB2 ASP A 344 -4.400 -8.255 -10.366 1.00 0.00 H -ATOM 5718 N VAL A 345 -0.519 -6.038 -10.189 1.00 53.09 N -ATOM 5719 CA VAL A 345 0.848 -5.828 -9.693 1.00 53.87 C -ATOM 5720 C VAL A 345 1.040 -6.281 -8.228 1.00 55.86 C -ATOM 5721 O VAL A 345 2.157 -6.640 -7.865 1.00 55.43 O -ATOM 5722 CB VAL A 345 1.310 -4.348 -9.824 1.00 54.02 C -ATOM 5723 CG1 VAL A 345 1.250 -3.865 -11.286 1.00 50.95 C -ATOM 5724 CG2 VAL A 345 0.633 -3.357 -8.852 1.00 51.31 C -ATOM 5725 H VAL A 345 -1.061 -5.208 -10.386 1.00 0.00 H -ATOM 5726 HA VAL A 345 1.514 -6.440 -10.305 1.00 0.00 H -ATOM 5727 HB VAL A 345 2.371 -4.325 -9.571 1.00 0.00 H -ATOM 5728 HG11 VAL A 345 1.557 -2.828 -11.386 1.00 0.00 H -ATOM 5729 HG12 VAL A 345 1.912 -4.449 -11.916 1.00 0.00 H -ATOM 5730 HG13 VAL A 345 0.256 -3.952 -11.714 1.00 0.00 H -ATOM 5731 HG21 VAL A 345 0.877 -2.325 -9.101 1.00 0.00 H -ATOM 5732 HG22 VAL A 345 -0.452 -3.453 -8.863 1.00 0.00 H -ATOM 5733 HG23 VAL A 345 0.960 -3.517 -7.825 1.00 0.00 H -ATOM 5734 N PHE A 346 -0.054 -6.324 -7.445 1.00 58.67 N -ATOM 5735 CA PHE A 346 -0.090 -6.864 -6.084 1.00 60.61 C -ATOM 5736 C PHE A 346 -0.216 -8.406 -6.071 1.00 63.75 C -ATOM 5737 O PHE A 346 -0.087 -8.992 -5.001 1.00 64.82 O -ATOM 5738 CB PHE A 346 -1.266 -6.228 -5.308 1.00 60.39 C -ATOM 5739 CG PHE A 346 -1.385 -4.712 -5.387 1.00 59.24 C -ATOM 5740 CD1 PHE A 346 -0.305 -3.877 -5.029 1.00 59.29 C -ATOM 5741 CD2 PHE A 346 -2.608 -4.120 -5.773 1.00 59.65 C -ATOM 5742 CE1 PHE A 346 -0.450 -2.495 -5.081 1.00 56.31 C -ATOM 5743 CE2 PHE A 346 -2.734 -2.738 -5.801 1.00 57.82 C -ATOM 5744 CZ PHE A 346 -1.660 -1.929 -5.458 1.00 55.73 C -ATOM 5745 H PHE A 346 -0.951 -6.047 -7.825 1.00 0.00 H -ATOM 5746 HA PHE A 346 0.841 -6.601 -5.579 1.00 0.00 H -ATOM 5747 HB3 PHE A 346 -1.195 -6.497 -4.253 1.00 0.00 H -ATOM 5748 HB2 PHE A 346 -2.202 -6.664 -5.653 1.00 0.00 H -ATOM 5749 HD1 PHE A 346 0.636 -4.307 -4.719 1.00 0.00 H -ATOM 5750 HD2 PHE A 346 -3.455 -4.737 -6.041 1.00 0.00 H -ATOM 5751 HE1 PHE A 346 0.378 -1.853 -4.822 1.00 0.00 H -ATOM 5752 HE2 PHE A 346 -3.674 -2.290 -6.087 1.00 0.00 H -ATOM 5753 HZ PHE A 346 -1.767 -0.854 -5.482 1.00 0.00 H -ATOM 5754 N ALA A 347 -0.460 -9.038 -7.237 1.00 67.14 N -ATOM 5755 CA ALA A 347 -0.487 -10.487 -7.483 1.00 69.64 C -ATOM 5756 C ALA A 347 -1.472 -11.281 -6.598 1.00 71.99 C -ATOM 5757 O ALA A 347 -1.153 -12.392 -6.172 1.00 73.10 O -ATOM 5758 CB ALA A 347 0.945 -11.054 -7.420 1.00 69.85 C -ATOM 5759 H ALA A 347 -0.568 -8.471 -8.067 1.00 0.00 H -ATOM 5760 HA ALA A 347 -0.842 -10.607 -8.507 1.00 0.00 H -ATOM 5761 HB1 ALA A 347 0.977 -12.095 -7.743 1.00 0.00 H -ATOM 5762 HB2 ALA A 347 1.610 -10.498 -8.078 1.00 0.00 H -ATOM 5763 HB3 ALA A 347 1.357 -11.007 -6.411 1.00 0.00 H -ATOM 5764 N GLY A 348 -2.647 -10.690 -6.324 1.00 74.39 N -ATOM 5765 CA GLY A 348 -3.695 -11.275 -5.486 1.00 75.29 C -ATOM 5766 C GLY A 348 -3.413 -11.156 -3.975 1.00 76.25 C -ATOM 5767 O GLY A 348 -4.277 -11.534 -3.185 1.00 76.54 O -ATOM 5768 H GLY A 348 -2.849 -9.786 -6.731 1.00 0.00 H -ATOM 5769 HA3 GLY A 348 -3.844 -12.325 -5.744 1.00 0.00 H -ATOM 5770 HA2 GLY A 348 -4.633 -10.764 -5.706 1.00 0.00 H -ATOM 5771 N CYS A 349 -2.245 -10.626 -3.564 1.00 77.34 N -ATOM 5772 CA CYS A 349 -1.886 -10.372 -2.165 1.00 78.52 C -ATOM 5773 C CYS A 349 -2.596 -9.102 -1.671 1.00 79.39 C -ATOM 5774 O CYS A 349 -2.802 -8.177 -2.460 1.00 80.21 O -ATOM 5775 CB CYS A 349 -0.366 -10.193 -1.974 1.00 78.11 C -ATOM 5776 SG CYS A 349 0.547 -11.658 -2.535 1.00 78.54 S -ATOM 5777 H CYS A 349 -1.570 -10.323 -4.253 1.00 0.00 H -ATOM 5778 HA CYS A 349 -2.215 -11.219 -1.560 1.00 0.00 H -ATOM 5779 HB3 CYS A 349 -0.131 -10.034 -0.921 1.00 0.00 H -ATOM 5780 HB2 CYS A 349 -0.001 -9.315 -2.504 1.00 0.00 H -ATOM 5781 HG CYS A 349 0.254 -11.520 -3.831 1.00 0.00 H -ATOM 5782 N GLN A 350 -2.929 -9.072 -0.368 1.00 79.36 N -ATOM 5783 CA GLN A 350 -3.560 -7.933 0.306 1.00 78.81 C -ATOM 5784 C GLN A 350 -2.701 -6.658 0.220 1.00 78.03 C -ATOM 5785 O GLN A 350 -1.486 -6.732 0.395 1.00 78.09 O -ATOM 5786 CB GLN A 350 -3.881 -8.317 1.766 1.00 79.05 C -ATOM 5787 CG GLN A 350 -4.611 -7.213 2.563 0.00 78.83 C -ATOM 5788 CD GLN A 350 -5.060 -7.675 3.950 0.00 78.88 C -ATOM 5789 OE1 GLN A 350 -4.370 -8.445 4.614 0.00 78.85 O -ATOM 5790 NE2 GLN A 350 -6.209 -7.178 4.410 0.00 78.86 N -ATOM 5791 H GLN A 350 -2.718 -9.868 0.217 1.00 0.00 H -ATOM 5792 HA GLN A 350 -4.507 -7.747 -0.205 1.00 0.00 H -ATOM 5793 HB3 GLN A 350 -2.959 -8.594 2.282 1.00 0.00 H -ATOM 5794 HB2 GLN A 350 -4.503 -9.214 1.760 1.00 0.00 H -ATOM 5795 HG3 GLN A 350 -5.481 -6.873 1.999 1.00 0.00 H -ATOM 5796 HG2 GLN A 350 -3.966 -6.344 2.699 1.00 0.00 H -ATOM 5797 HE22 GLN A 350 -6.542 -7.444 5.325 1.00 0.00 H -ATOM 5798 HE21 GLN A 350 -6.751 -6.534 3.852 1.00 0.00 H -ATOM 5799 N ILE A 351 -3.369 -5.530 -0.058 1.00 77.08 N -ATOM 5800 CA ILE A 351 -2.781 -4.205 -0.241 1.00 76.17 C -ATOM 5801 C ILE A 351 -2.445 -3.572 1.135 1.00 75.90 C -ATOM 5802 O ILE A 351 -3.379 -3.290 1.889 1.00 75.52 O -ATOM 5803 CB ILE A 351 -3.815 -3.311 -0.997 1.00 75.65 C -ATOM 5804 CG1 ILE A 351 -3.977 -3.791 -2.460 1.00 75.09 C -ATOM 5805 CG2 ILE A 351 -3.515 -1.796 -0.983 1.00 75.18 C -ATOM 5806 CD1 ILE A 351 -5.194 -3.205 -3.194 1.00 72.34 C -ATOM 5807 H ILE A 351 -4.372 -5.572 -0.169 1.00 0.00 H -ATOM 5808 HA ILE A 351 -1.900 -4.307 -0.873 1.00 0.00 H -ATOM 5809 HB ILE A 351 -4.780 -3.441 -0.504 1.00 0.00 H -ATOM 5810 HG13 ILE A 351 -4.052 -4.877 -2.502 1.00 0.00 H -ATOM 5811 HG12 ILE A 351 -3.071 -3.543 -3.012 1.00 0.00 H -ATOM 5812 HG21 ILE A 351 -4.307 -1.256 -1.492 1.00 0.00 H -ATOM 5813 HG22 ILE A 351 -3.466 -1.371 0.018 1.00 0.00 H -ATOM 5814 HG23 ILE A 351 -2.581 -1.572 -1.492 1.00 0.00 H -ATOM 5815 HD11 ILE A 351 -5.551 -3.889 -3.964 1.00 0.00 H -ATOM 5816 HD12 ILE A 351 -6.024 -3.015 -2.513 1.00 0.00 H -ATOM 5817 HD13 ILE A 351 -4.941 -2.264 -3.682 1.00 0.00 H -ATOM 5818 N PRO A 352 -1.143 -3.360 1.455 1.00 75.36 N -ATOM 5819 CA PRO A 352 -0.743 -2.696 2.711 1.00 75.16 C -ATOM 5820 C PRO A 352 -0.819 -1.155 2.665 1.00 74.65 C -ATOM 5821 O PRO A 352 -0.818 -0.528 3.723 1.00 73.77 O -ATOM 5822 CB PRO A 352 0.707 -3.168 2.891 1.00 75.54 C -ATOM 5823 CG PRO A 352 1.244 -3.258 1.470 1.00 75.89 C -ATOM 5824 CD PRO A 352 0.038 -3.754 0.676 1.00 75.20 C -ATOM 5825 HA PRO A 352 -1.346 -3.044 3.552 1.00 0.00 H -ATOM 5826 HB3 PRO A 352 0.713 -4.158 3.350 1.00 0.00 H -ATOM 5827 HB2 PRO A 352 1.310 -2.514 3.523 1.00 0.00 H -ATOM 5828 HG3 PRO A 352 2.119 -3.902 1.375 1.00 0.00 H -ATOM 5829 HG2 PRO A 352 1.529 -2.262 1.125 1.00 0.00 H -ATOM 5830 HD2 PRO A 352 0.034 -3.342 -0.332 1.00 0.00 H -ATOM 5831 HD3 PRO A 352 0.082 -4.838 0.602 1.00 0.00 H -ATOM 5832 N TYR A 353 -0.841 -0.584 1.448 1.00 74.47 N -ATOM 5833 CA TYR A 353 -0.744 0.847 1.160 1.00 73.26 C -ATOM 5834 C TYR A 353 -2.030 1.589 1.587 1.00 73.64 C -ATOM 5835 O TYR A 353 -3.099 1.218 1.097 1.00 73.38 O -ATOM 5836 CB TYR A 353 -0.506 1.012 -0.358 1.00 71.92 C -ATOM 5837 CG TYR A 353 0.674 0.216 -0.891 1.00 67.75 C -ATOM 5838 CD1 TYR A 353 1.991 0.540 -0.502 1.00 63.15 C -ATOM 5839 CD2 TYR A 353 0.452 -0.885 -1.744 1.00 63.04 C -ATOM 5840 CE1 TYR A 353 3.073 -0.247 -0.943 1.00 59.49 C -ATOM 5841 CE2 TYR A 353 1.529 -1.680 -2.170 1.00 63.24 C -ATOM 5842 CZ TYR A 353 2.839 -1.365 -1.770 1.00 59.29 C -ATOM 5843 OH TYR A 353 3.873 -2.147 -2.191 1.00 60.84 O -ATOM 5844 H TYR A 353 -0.840 -1.183 0.635 1.00 0.00 H -ATOM 5845 HA TYR A 353 0.146 1.217 1.665 1.00 0.00 H -ATOM 5846 HB3 TYR A 353 -0.341 2.064 -0.592 1.00 0.00 H -ATOM 5847 HB2 TYR A 353 -1.398 0.718 -0.915 1.00 0.00 H -ATOM 5848 HD1 TYR A 353 2.173 1.384 0.147 1.00 0.00 H -ATOM 5849 HD2 TYR A 353 -0.545 -1.141 -2.064 1.00 0.00 H -ATOM 5850 HE1 TYR A 353 4.078 0.005 -0.640 1.00 0.00 H -ATOM 5851 HE2 TYR A 353 1.347 -2.538 -2.800 1.00 0.00 H -ATOM 5852 HH TYR A 353 3.591 -2.875 -2.751 1.00 0.00 H -ATOM 5853 N PRO A 354 -1.923 2.607 2.477 1.00 75.17 N -ATOM 5854 CA PRO A 354 -3.057 3.474 2.863 1.00 75.97 C -ATOM 5855 C PRO A 354 -3.819 4.128 1.695 1.00 76.89 C -ATOM 5856 O PRO A 354 -3.204 4.549 0.713 1.00 77.79 O -ATOM 5857 CB PRO A 354 -2.411 4.550 3.753 1.00 76.37 C -ATOM 5858 CG PRO A 354 -1.193 3.873 4.347 1.00 76.88 C -ATOM 5859 CD PRO A 354 -0.711 2.986 3.209 1.00 76.15 C -ATOM 5860 HA PRO A 354 -3.737 2.864 3.462 1.00 0.00 H -ATOM 5861 HB3 PRO A 354 -3.090 4.924 4.519 1.00 0.00 H -ATOM 5862 HB2 PRO A 354 -2.087 5.406 3.157 1.00 0.00 H -ATOM 5863 HG3 PRO A 354 -1.502 3.249 5.188 1.00 0.00 H -ATOM 5864 HG2 PRO A 354 -0.435 4.570 4.705 1.00 0.00 H -ATOM 5865 HD2 PRO A 354 -0.049 3.538 2.539 1.00 0.00 H -ATOM 5866 HD3 PRO A 354 -0.167 2.133 3.614 1.00 0.00 H -ATOM 5867 N LYS A 355 -5.147 4.219 1.859 1.00 77.26 N -ATOM 5868 CA LYS A 355 -6.055 4.987 1.004 1.00 78.20 C -ATOM 5869 C LYS A 355 -5.768 6.495 1.131 1.00 78.69 C -ATOM 5870 O LYS A 355 -5.470 6.952 2.238 1.00 78.80 O -ATOM 5871 CB LYS A 355 -7.507 4.675 1.425 1.00 78.63 C -ATOM 5872 CG LYS A 355 -7.883 3.188 1.280 1.00 80.41 C -ATOM 5873 CD LYS A 355 -9.356 2.912 1.613 1.00 83.09 C -ATOM 5874 CE LYS A 355 -9.713 1.426 1.474 1.00 84.24 C -ATOM 5875 NZ LYS A 355 -11.124 1.177 1.809 1.00 85.81 N1+ -ATOM 5876 H LYS A 355 -5.561 3.840 2.698 1.00 0.00 H -ATOM 5877 HA LYS A 355 -5.902 4.681 -0.033 1.00 0.00 H -ATOM 5878 HB3 LYS A 355 -8.191 5.273 0.821 1.00 0.00 H -ATOM 5879 HB2 LYS A 355 -7.669 4.987 2.458 1.00 0.00 H -ATOM 5880 HG3 LYS A 355 -7.256 2.582 1.934 1.00 0.00 H -ATOM 5881 HG2 LYS A 355 -7.669 2.853 0.266 1.00 0.00 H -ATOM 5882 HD3 LYS A 355 -9.992 3.506 0.956 1.00 0.00 H -ATOM 5883 HD2 LYS A 355 -9.565 3.248 2.630 1.00 0.00 H -ATOM 5884 HE3 LYS A 355 -9.086 0.823 2.132 1.00 0.00 H -ATOM 5885 HE2 LYS A 355 -9.529 1.087 0.454 1.00 0.00 H -ATOM 5886 HZ1 LYS A 355 -11.717 1.705 1.184 1.00 0.00 H -ATOM 5887 HZ2 LYS A 355 -11.325 0.192 1.708 1.00 0.00 H -ATOM 5888 HZ3 LYS A 355 -11.302 1.460 2.762 1.00 0.00 H -ATOM 5889 N ARG A 356 -5.853 7.239 0.012 1.00 79.46 N -ATOM 5890 CA ARG A 356 -5.563 8.680 -0.012 1.00 79.85 C -ATOM 5891 C ARG A 356 -6.618 9.484 0.776 1.00 80.84 C -ATOM 5892 O ARG A 356 -7.817 9.250 0.615 1.00 80.93 O -ATOM 5893 CB ARG A 356 -5.371 9.183 -1.464 1.00 79.49 C -ATOM 5894 CG ARG A 356 -6.630 9.170 -2.350 1.00 75.25 C -ATOM 5895 CD ARG A 356 -6.427 9.702 -3.778 1.00 73.06 C -ATOM 5896 NE ARG A 356 -5.691 8.758 -4.632 1.00 66.63 N -ATOM 5897 CZ ARG A 356 -4.370 8.744 -4.876 1.00 61.33 C -ATOM 5898 NH1 ARG A 356 -3.526 9.638 -4.344 1.00 59.08 N -ATOM 5899 NH2 ARG A 356 -3.872 7.811 -5.691 1.00 58.22 N1+ -ATOM 5900 H ARG A 356 -6.148 6.817 -0.858 1.00 0.00 H -ATOM 5901 HA ARG A 356 -4.601 8.812 0.488 1.00 0.00 H -ATOM 5902 HB3 ARG A 356 -4.585 8.597 -1.942 1.00 0.00 H -ATOM 5903 HB2 ARG A 356 -4.995 10.206 -1.422 1.00 0.00 H -ATOM 5904 HG3 ARG A 356 -7.467 9.701 -1.899 1.00 0.00 H -ATOM 5905 HG2 ARG A 356 -6.931 8.125 -2.418 1.00 0.00 H -ATOM 5906 HD3 ARG A 356 -5.853 10.627 -3.755 1.00 0.00 H -ATOM 5907 HD2 ARG A 356 -7.388 9.967 -4.220 1.00 0.00 H -ATOM 5908 HE ARG A 356 -6.249 8.025 -5.049 1.00 0.00 H -ATOM 5909 HH12 ARG A 356 -2.544 9.596 -4.591 1.00 0.00 H -ATOM 5910 HH11 ARG A 356 -3.863 10.360 -3.725 1.00 0.00 H -ATOM 5911 HH22 ARG A 356 -2.883 7.832 -5.917 1.00 0.00 H -ATOM 5912 HH21 ARG A 356 -4.474 7.128 -6.131 1.00 0.00 H -ATOM 5913 N GLU A 357 -6.131 10.398 1.630 1.00 82.63 N -ATOM 5914 CA GLU A 357 -6.949 11.227 2.515 1.00 84.35 C -ATOM 5915 C GLU A 357 -7.563 12.440 1.802 1.00 84.23 C -ATOM 5916 O GLU A 357 -7.067 12.877 0.761 1.00 83.84 O -ATOM 5917 CB GLU A 357 -6.088 11.683 3.718 1.00 85.36 C -ATOM 5918 CG GLU A 357 -5.784 10.578 4.752 1.00 88.43 C -ATOM 5919 CD GLU A 357 -6.990 10.105 5.577 1.00 92.13 C -ATOM 5920 OE1 GLU A 357 -8.100 10.652 5.387 1.00 92.58 O -ATOM 5921 OE2 GLU A 357 -6.770 9.199 6.409 1.00 94.76 O1- -ATOM 5922 H GLU A 357 -5.133 10.527 1.706 1.00 0.00 H -ATOM 5923 HA GLU A 357 -7.782 10.620 2.871 1.00 0.00 H -ATOM 5924 HB3 GLU A 357 -6.560 12.523 4.232 1.00 0.00 H -ATOM 5925 HB2 GLU A 357 -5.141 12.079 3.347 1.00 0.00 H -ATOM 5926 HG3 GLU A 357 -5.035 10.947 5.454 1.00 0.00 H -ATOM 5927 HG2 GLU A 357 -5.339 9.713 4.258 1.00 0.00 H -ATOM 5928 N PHE A 358 -8.634 12.964 2.416 1.00 84.88 N -ATOM 5929 CA PHE A 358 -9.363 14.141 1.951 1.00 85.38 C -ATOM 5930 C PHE A 358 -8.688 15.449 2.396 1.00 86.26 C -ATOM 5931 O PHE A 358 -8.037 15.494 3.441 1.00 86.46 O -ATOM 5932 CB PHE A 358 -10.812 14.087 2.473 1.00 85.52 C -ATOM 5933 CG PHE A 358 -11.605 12.878 2.014 1.00 85.14 C -ATOM 5934 CD1 PHE A 358 -12.007 12.763 0.668 1.00 81.18 C -ATOM 5935 CD2 PHE A 358 -11.853 11.807 2.899 1.00 85.13 C -ATOM 5936 CE1 PHE A 358 -12.710 11.643 0.249 1.00 81.94 C -ATOM 5937 CE2 PHE A 358 -12.549 10.690 2.456 1.00 85.75 C -ATOM 5938 CZ PHE A 358 -12.986 10.613 1.140 1.00 84.23 C -ATOM 5939 H PHE A 358 -8.961 12.550 3.278 1.00 0.00 H -ATOM 5940 HA PHE A 358 -9.388 14.113 0.861 1.00 0.00 H -ATOM 5941 HB3 PHE A 358 -11.350 14.976 2.138 1.00 0.00 H -ATOM 5942 HB2 PHE A 358 -10.821 14.127 3.564 1.00 0.00 H -ATOM 5943 HD1 PHE A 358 -11.775 13.549 -0.035 1.00 0.00 H -ATOM 5944 HD2 PHE A 358 -11.513 11.854 3.923 1.00 0.00 H -ATOM 5945 HE1 PHE A 358 -13.043 11.571 -0.772 1.00 0.00 H -ATOM 5946 HE2 PHE A 358 -12.751 9.878 3.140 1.00 0.00 H -ATOM 5947 HZ PHE A 358 -13.535 9.745 0.807 1.00 0.00 H -ATOM 5948 N LEU A 359 -8.898 16.493 1.584 1.00 86.95 N -ATOM 5949 CA LEU A 359 -8.433 17.862 1.783 1.00 87.03 C -ATOM 5950 C LEU A 359 -9.649 18.730 2.147 1.00 87.73 C -ATOM 5951 O LEU A 359 -10.697 18.609 1.509 1.00 87.80 O -ATOM 5952 CB LEU A 359 -7.782 18.381 0.475 1.00 86.85 C -ATOM 5953 CG LEU A 359 -6.326 17.921 0.217 1.00 86.01 C -ATOM 5954 CD1 LEU A 359 -6.169 16.395 0.053 1.00 84.28 C -ATOM 5955 CD2 LEU A 359 -5.723 18.678 -0.988 1.00 84.51 C -ATOM 5956 H LEU A 359 -9.443 16.347 0.742 1.00 0.00 H -ATOM 5957 HA LEU A 359 -7.704 17.909 2.595 1.00 0.00 H -ATOM 5958 HB3 LEU A 359 -7.767 19.471 0.518 1.00 0.00 H -ATOM 5959 HB2 LEU A 359 -8.408 18.133 -0.384 1.00 0.00 H -ATOM 5960 HG LEU A 359 -5.741 18.210 1.091 1.00 0.00 H -ATOM 5961 HD11 LEU A 359 -5.418 16.127 -0.690 1.00 0.00 H -ATOM 5962 HD12 LEU A 359 -5.863 15.933 0.992 1.00 0.00 H -ATOM 5963 HD13 LEU A 359 -7.100 15.925 -0.256 1.00 0.00 H -ATOM 5964 HD21 LEU A 359 -4.775 19.143 -0.717 1.00 0.00 H -ATOM 5965 HD22 LEU A 359 -5.534 18.025 -1.840 1.00 0.00 H -ATOM 5966 HD23 LEU A 359 -6.379 19.472 -1.347 1.00 0.00 H -ATOM 5967 N NMA A 359A -9.464 19.608 3.145 1.00 0.00 N -ATOM 5968 CA NMA A 359A -10.487 20.522 3.637 1.00 0.00 C -ATOM 5969 H NMA A 359A -8.566 19.641 3.608 1.00 0.00 H -ATOM 5970 1HA NMA A 359A -11.446 20.411 3.128 1.00 0.00 H -ATOM 5971 2HA NMA A 359A -10.652 20.353 4.701 1.00 0.00 H -ATOM 5972 3HA NMA A 359A -10.155 21.552 3.507 1.00 0.00 H -TER 5973 NMA A 359A -HETATM 5974 O HOH A 501 19.054 -11.761 -13.705 1.00 61.74 O -HETATM 5975 H1 HOH A 501 18.296 -12.250 -14.145 1.00 0.00 H -HETATM 5976 H2 HOH A 501 19.743 -12.421 -13.407 1.00 0.00 H -HETATM 5977 O HOH A 502 42.786 17.086 -13.763 1.00 67.00 O -HETATM 5978 H1 HOH A 502 42.493 16.641 -12.916 1.00 0.00 H -HETATM 5979 H2 HOH A 502 43.754 16.889 -13.924 1.00 0.00 H -HETATM 5980 O HOH A 503 -10.911 -6.772 -5.563 1.00 62.66 O -HETATM 5981 H1 HOH A 503 -11.396 -7.612 -5.320 1.00 0.00 H -HETATM 5982 H2 HOH A 503 -10.311 -6.503 -4.804 1.00 0.00 H -HETATM 5983 O HOH A 504 33.450 19.774 -12.344 1.00 52.55 O -HETATM 5984 H1 HOH A 504 32.570 19.467 -11.982 1.00 0.00 H -HETATM 5985 H2 HOH A 504 33.472 20.775 -12.355 1.00 0.00 H -HETATM 5986 O HOH A 505 8.589 12.826 -19.702 1.00 47.56 O -HETATM 5987 H1 HOH A 505 9.573 12.988 -19.795 1.00 0.00 H -HETATM 5988 H2 HOH A 505 8.225 12.488 -20.573 1.00 0.00 H -HETATM 5989 O HOH A 506 17.984 5.245 -7.125 1.00 56.31 O -HETATM 5990 H1 HOH A 506 17.193 5.846 -6.994 1.00 0.00 H -HETATM 5991 H2 HOH A 506 17.884 4.440 -6.538 1.00 0.00 H -HETATM 5992 O HOH A 507 -9.388 7.988 -22.549 1.00 51.87 O -HETATM 5993 H1 HOH A 507 -9.211 7.300 -23.257 1.00 0.00 H -HETATM 5994 H2 HOH A 507 -9.761 8.811 -22.980 1.00 0.00 H -HETATM 5995 O HOH A 508 18.950 -5.836 -21.516 1.00 53.33 O -HETATM 5996 H1 HOH A 508 17.979 -5.622 -21.658 1.00 0.00 H -HETATM 5997 H2 HOH A 508 19.025 -6.604 -20.877 1.00 0.00 H -HETATM 5998 O HOH A 509 0.858 -0.860 -26.482 1.00 52.48 O -HETATM 5999 H1 HOH A 509 1.000 0.081 -26.177 1.00 0.00 H -HETATM 6000 H2 HOH A 509 0.899 -1.474 -25.688 1.00 0.00 H -HETATM 6001 O HOH A 510 15.651 13.660 -27.033 1.00 52.88 O -HETATM 6002 H1 HOH A 510 16.077 14.491 -27.395 1.00 0.00 H -HETATM 6003 H2 HOH A 510 15.931 13.531 -26.080 1.00 0.00 H -HETATM 6004 O HOH A 511 -12.565 24.724 -16.408 1.00 65.73 O -HETATM 6005 H1 HOH A 511 -12.221 25.642 -16.609 1.00 0.00 H -HETATM 6006 H2 HOH A 511 -11.955 24.279 -15.750 1.00 0.00 H -HETATM 6007 O HOH A 512 27.904 4.405 -16.059 1.00 41.30 O -HETATM 6008 H1 HOH A 512 27.269 4.080 -16.765 1.00 0.00 H -HETATM 6009 H2 HOH A 512 28.077 5.383 -16.194 1.00 0.00 H -HETATM 6010 O HOH A 513 -30.793 32.831 -35.683 1.00 69.10 O -HETATM 6011 H1 HOH A 513 -30.834 33.071 -34.711 1.00 0.00 H -HETATM 6012 H2 HOH A 513 -30.925 31.845 -35.787 1.00 0.00 H -HETATM 6013 O HOH A 514 15.736 6.647 -29.371 1.00 42.52 O -HETATM 6014 H1 HOH A 514 16.325 7.372 -29.006 1.00 0.00 H -HETATM 6015 H2 HOH A 514 16.215 5.770 -29.309 1.00 0.00 H -HETATM 6016 O HOH A 515 -10.106 1.294 -2.396 1.00 65.77 O -HETATM 6017 H1 HOH A 515 -10.056 2.282 -2.230 1.00 0.00 H -HETATM 6018 H2 HOH A 515 -9.185 0.907 -2.367 1.00 0.00 H -HETATM 6019 O HOH A 516 15.001 22.120 -22.785 1.00 51.11 O -HETATM 6020 H1 HOH A 516 15.871 21.800 -22.406 1.00 0.00 H -HETATM 6021 H2 HOH A 516 14.979 21.944 -23.771 1.00 0.00 H -HETATM 6022 O HOH A 517 8.559 13.906 -24.023 1.00 44.90 O -HETATM 6023 H1 HOH A 517 8.960 13.400 -24.790 1.00 0.00 H -HETATM 6024 H2 HOH A 517 8.197 13.254 -23.352 1.00 0.00 H -HETATM 6025 O HOH A 518 -5.760 -10.758 -8.550 1.00 65.36 O -HETATM 6026 H1 HOH A 518 -5.213 -9.971 -8.252 1.00 0.00 H -HETATM 6027 H2 HOH A 518 -6.664 -10.443 -8.840 1.00 0.00 H -HETATM 6028 O HOH A 519 -21.196 5.702 -6.768 1.00 71.24 O -HETATM 6029 H1 HOH A 519 -20.270 5.343 -6.901 1.00 0.00 H -HETATM 6030 H2 HOH A 519 -21.865 4.978 -6.947 1.00 0.00 H -HETATM 6031 O HOH A 520 8.758 12.021 -6.847 1.00 48.33 O -HETATM 6032 H1 HOH A 520 9.475 11.699 -7.470 1.00 0.00 H -HETATM 6033 H2 HOH A 520 8.722 11.422 -6.047 1.00 0.00 H -HETATM 6034 O HOH A 521 -15.721 21.160 -1.908 1.00 68.62 O -HETATM 6035 H1 HOH A 521 -16.538 21.714 -1.744 1.00 0.00 H -HETATM 6036 H2 HOH A 521 -15.204 21.549 -2.670 1.00 0.00 H -HETATM 6037 O HOH A 522 10.968 -10.022 -30.128 1.00 53.17 O -HETATM 6038 H1 HOH A 522 10.327 -9.756 -29.405 1.00 0.00 H -HETATM 6039 H2 HOH A 522 10.599 -10.806 -30.626 1.00 0.00 H -HETATM 6040 O HOH A 523 21.731 13.035 -29.837 1.00 52.24 O -HETATM 6041 H1 HOH A 523 22.109 12.251 -29.337 1.00 0.00 H -HETATM 6042 H2 HOH A 523 22.079 13.031 -30.774 1.00 0.00 H -HETATM 6043 O HOH A 524 -8.622 8.456 -33.440 1.00 49.57 O -HETATM 6044 H1 HOH A 524 -9.457 8.873 -33.070 1.00 0.00 H -HETATM 6045 H2 HOH A 524 -8.429 7.608 -32.948 1.00 0.00 H -HETATM 6046 O HOH A 525 9.557 14.407 -16.348 1.00 66.08 O -HETATM 6047 H1 HOH A 525 9.113 13.615 -15.925 1.00 0.00 H -HETATM 6048 H2 HOH A 525 9.431 14.368 -17.340 1.00 0.00 H -HETATM 6049 O HOH A 526 9.237 4.525 -27.695 1.00 50.45 O -HETATM 6050 H1 HOH A 526 10.078 5.063 -27.784 1.00 0.00 H -HETATM 6051 H2 HOH A 526 8.490 5.126 -27.404 1.00 0.00 H -HETATM 6052 O HOH A 527 -16.716 7.024 -29.750 1.00 72.77 O -HETATM 6053 H1 HOH A 527 -16.307 7.041 -30.663 1.00 0.00 H -HETATM 6054 H2 HOH A 527 -17.126 6.126 -29.587 1.00 0.00 H -HETATM 6055 O HOH A 528 26.889 9.219 -30.219 1.00 55.48 O -HETATM 6056 H1 HOH A 528 25.988 9.247 -29.778 1.00 0.00 H -HETATM 6057 H2 HOH A 528 26.819 9.608 -31.138 1.00 0.00 H -HETATM 6058 O HOH A 529 0.226 -4.588 -19.810 1.00 52.56 O -HETATM 6059 H1 HOH A 529 0.342 -4.438 -20.796 1.00 0.00 H -HETATM 6060 H2 HOH A 529 -0.205 -3.780 -19.406 1.00 0.00 H -HETATM 6061 O HOH A 530 -9.140 2.264 -7.235 1.00 48.89 O -HETATM 6062 H1 HOH A 530 -9.815 1.871 -6.604 1.00 0.00 H -HETATM 6063 H2 HOH A 530 -9.612 2.823 -7.920 1.00 0.00 H -HETATM 6064 O HOH A 531 13.723 8.595 -9.822 1.00 51.92 O -HETATM 6065 H1 HOH A 531 13.783 7.715 -10.298 1.00 0.00 H -HETATM 6066 H2 HOH A 531 12.957 8.566 -9.173 1.00 0.00 H -HETATM 6067 O HOH A 532 12.188 13.407 -19.092 1.00 42.27 O -HETATM 6068 H1 HOH A 532 12.201 12.622 -19.715 1.00 0.00 H -HETATM 6069 H2 HOH A 532 12.442 13.104 -18.171 1.00 0.00 H -HETATM 6070 O HOH A 533 13.691 -11.628 -12.308 1.00 52.56 O -HETATM 6071 H1 HOH A 533 14.479 -11.654 -12.929 1.00 0.00 H -HETATM 6072 H2 HOH A 533 13.528 -12.546 -11.942 1.00 0.00 H -HETATM 6073 O HOH A 534 18.096 -7.888 -19.625 1.00 47.14 O -HETATM 6074 H1 HOH A 534 17.202 -7.721 -20.049 1.00 0.00 H -HETATM 6075 H2 HOH A 534 18.121 -7.448 -18.727 1.00 0.00 H -HETATM 6076 O HOH A 535 20.273 1.714 -25.029 1.00 53.01 O -HETATM 6077 H1 HOH A 535 20.278 2.151 -25.931 1.00 0.00 H -HETATM 6078 H2 HOH A 535 20.660 2.345 -24.355 1.00 0.00 H -HETATM 6079 O HOH A 536 -8.284 2.379 -19.056 1.00 43.69 O -HETATM 6080 H1 HOH A 536 -7.482 2.950 -19.241 1.00 0.00 H -HETATM 6081 H2 HOH A 536 -8.750 2.175 -19.919 1.00 0.00 H -HETATM 6082 O HOH A 537 -27.098 33.038 -32.606 1.00 57.49 O -HETATM 6083 H1 HOH A 537 -28.092 33.024 -32.715 1.00 0.00 H -HETATM 6084 H2 HOH A 537 -26.862 33.567 -31.788 1.00 0.00 H -HETATM 6085 O HOH A 538 -10.876 0.958 -5.300 1.00 58.53 O -HETATM 6086 H1 HOH A 538 -10.847 1.112 -4.311 1.00 0.00 H -HETATM 6087 H2 HOH A 538 -11.227 0.037 -5.482 1.00 0.00 H -HETATM 6088 O HOH A 539 23.864 4.128 -19.892 1.00 53.23 O -HETATM 6089 H1 HOH A 539 23.235 4.777 -19.459 1.00 0.00 H -HETATM 6090 H2 HOH A 539 23.337 3.369 -20.278 1.00 0.00 H -HETATM 6091 O HOH A 540 23.116 -2.602 -20.654 1.00 57.25 O -HETATM 6092 H1 HOH A 540 22.148 -2.634 -20.400 1.00 0.00 H -HETATM 6093 H2 HOH A 540 23.203 -2.275 -21.595 1.00 0.00 H -HETATM 6094 O HOH A 541 6.393 19.148 -19.318 1.00 57.16 O -HETATM 6095 H1 HOH A 541 6.434 19.468 -18.368 1.00 0.00 H -HETATM 6096 H2 HOH A 541 6.678 18.188 -19.359 1.00 0.00 H -HETATM 6097 O HOH A 542 9.922 -10.007 -23.171 1.00 49.66 O -HETATM 6098 H1 HOH A 542 9.456 -9.142 -23.364 1.00 0.00 H -HETATM 6099 H2 HOH A 542 10.847 -9.818 -22.836 1.00 0.00 H -HETATM 6100 O HOH A 543 -12.881 2.893 -9.143 1.00 65.14 O -HETATM 6101 H1 HOH A 543 -11.984 3.338 -9.145 1.00 0.00 H -HETATM 6102 H2 HOH A 543 -13.596 3.587 -9.045 1.00 0.00 H -HETATM 6103 O HOH A 544 -7.777 4.945 -21.887 1.00 50.14 O -HETATM 6104 H1 HOH A 544 -7.138 4.712 -21.152 1.00 0.00 H -HETATM 6105 H2 HOH A 544 -7.993 5.921 -21.840 1.00 0.00 H -HETATM 6106 O HOH A 545 3.416 -9.001 -9.269 1.00 60.43 O -HETATM 6107 H1 HOH A 545 2.839 -9.329 -10.018 1.00 0.00 H -HETATM 6108 H2 HOH A 545 2.932 -8.283 -8.765 1.00 0.00 H -HETATM 6109 O HOH A 546 6.768 4.045 -30.829 1.00 62.18 O -HETATM 6110 H1 HOH A 546 7.521 3.434 -30.583 1.00 0.00 H -HETATM 6111 H2 HOH A 546 5.902 3.630 -30.546 1.00 0.00 H -HETATM 6112 O HOH A 547 -11.709 14.007 -30.441 1.00 40.17 O -HETATM 6113 H1 HOH A 547 -10.886 13.963 -29.872 1.00 0.00 H -HETATM 6114 H2 HOH A 547 -11.928 13.087 -30.777 1.00 0.00 H -HETATM 6115 O HOH A 548 25.934 3.369 -17.903 1.00 48.67 O -HETATM 6116 H1 HOH A 548 25.298 3.623 -18.635 1.00 0.00 H -HETATM 6117 H2 HOH A 548 25.921 2.375 -17.781 1.00 0.00 H -HETATM 6118 O HOH A 549 17.500 13.181 -14.486 1.00 39.88 O -HETATM 6119 H1 HOH A 549 16.801 13.122 -13.772 1.00 0.00 H -HETATM 6120 H2 HOH A 549 17.208 13.835 -15.187 1.00 0.00 H -HETATM 6121 O HOH A 550 -2.889 6.255 -1.720 1.00 77.35 O -HETATM 6122 H1 HOH A 550 -3.689 6.168 -2.317 1.00 0.00 H -HETATM 6123 H2 HOH A 550 -3.114 5.900 -0.810 1.00 0.00 H -HETATM 6124 O HOH A 551 25.170 7.545 -24.347 1.00 53.33 O -HETATM 6125 H1 HOH A 551 25.847 7.710 -25.066 1.00 0.00 H -HETATM 6126 H2 HOH A 551 25.596 7.042 -23.594 1.00 0.00 H -HETATM 6127 O HOH A 552 -31.623 16.765 -17.251 1.00 61.25 O -HETATM 6128 H1 HOH A 552 -32.197 17.505 -17.605 1.00 0.00 H -HETATM 6129 H2 HOH A 552 -31.024 16.432 -17.980 1.00 0.00 H -HETATM 6130 O HOH A 553 14.398 6.177 -26.669 1.00 49.80 O -HETATM 6131 H1 HOH A 553 14.984 6.218 -27.480 1.00 0.00 H -HETATM 6132 H2 HOH A 553 14.481 5.273 -26.244 1.00 0.00 H -HETATM 6133 O HOH A 554 -28.522 18.877 -23.488 1.00 54.36 O -HETATM 6134 H1 HOH A 554 -29.043 19.546 -22.956 1.00 0.00 H -HETATM 6135 H2 HOH A 554 -28.869 17.958 -23.299 1.00 0.00 H -HETATM 6136 O HOH A 555 -22.218 20.895 -15.003 1.00 52.64 O -HETATM 6137 H1 HOH A 555 -21.266 21.061 -15.261 1.00 0.00 H -HETATM 6138 H2 HOH A 555 -22.457 21.476 -14.223 1.00 0.00 H -HETATM 6139 O HOH A 556 24.920 11.498 -30.916 1.00 57.96 O -HETATM 6140 H1 HOH A 556 24.352 10.912 -30.333 1.00 0.00 H -HETATM 6141 H2 HOH A 556 24.378 11.822 -31.694 1.00 0.00 H -HETATM 6142 O HOH A 557 -9.492 3.817 -16.497 1.00 58.33 O -HETATM 6143 H1 HOH A 557 -9.457 3.322 -17.366 1.00 0.00 H -HETATM 6144 H2 HOH A 557 -10.308 3.540 -15.988 1.00 0.00 H -HETATM 6145 O HOH A 558 15.472 21.505 -18.434 1.00 70.27 O -HETATM 6146 H1 HOH A 558 14.888 21.794 -19.196 1.00 0.00 H -HETATM 6147 H2 HOH A 558 16.373 21.933 -18.527 1.00 0.00 H -HETATM 6148 O HOH A 559 -10.325 -1.741 -9.542 1.00 54.05 O -HETATM 6149 H1 HOH A 559 -11.047 -1.046 -9.547 1.00 0.00 H -HETATM 6150 H2 HOH A 559 -9.808 -1.678 -8.686 1.00 0.00 H -HETATM 6151 O HOH A 560 15.522 10.712 -10.341 1.00 42.05 O -HETATM 6152 H1 HOH A 560 14.804 10.024 -10.201 1.00 0.00 H -HETATM 6153 H2 HOH A 560 15.325 11.236 -11.172 1.00 0.00 H -HETATM 6154 O HOH A 561 -12.680 0.582 -13.228 1.00 65.69 O -HETATM 6155 H1 HOH A 561 -13.042 1.373 -13.728 1.00 0.00 H -HETATM 6156 H2 HOH A 561 -11.859 0.248 -13.698 1.00 0.00 H -HETATM 6157 O HOH A 562 -26.190 15.955 -21.052 1.00 53.40 O -HETATM 6158 H1 HOH A 562 -26.113 15.052 -20.623 1.00 0.00 H -HETATM 6159 H2 HOH A 562 -26.594 15.855 -21.962 1.00 0.00 H -HETATM 6160 O HOH A 563 14.872 18.132 -29.111 1.00 61.44 O -HETATM 6161 H1 HOH A 563 15.578 17.449 -28.915 1.00 0.00 H -HETATM 6162 H2 HOH A 563 14.077 17.965 -28.526 1.00 0.00 H -HETATM 6163 O HOH A 564 19.235 21.864 -9.533 1.00 64.92 O -HETATM 6164 H1 HOH A 564 19.539 22.492 -8.812 1.00 0.00 H -HETATM 6165 H2 HOH A 564 18.744 21.100 -9.115 1.00 0.00 H -HETATM 6166 O HOH A 565 16.843 -9.551 -13.027 1.00 46.35 O -HETATM 6167 H1 HOH A 565 16.403 -10.290 -13.542 1.00 0.00 H -HETATM 6168 H2 HOH A 565 17.549 -9.938 -12.433 1.00 0.00 H -HETATM 6169 O HOH A 566 16.061 -5.221 -24.845 1.00 73.04 O -HETATM 6170 H1 HOH A 566 16.088 -5.295 -23.845 1.00 0.00 H -HETATM 6171 H2 HOH A 566 15.123 -5.034 -25.140 1.00 0.00 H -HETATM 6172 O HOH A 567 10.421 11.589 -31.047 1.00 52.78 O -HETATM 6173 H1 HOH A 567 11.311 11.145 -30.927 1.00 0.00 H -HETATM 6174 H2 HOH A 567 10.490 12.285 -31.761 1.00 0.00 H -HETATM 6175 O HOH A 568 11.613 16.047 -13.318 1.00 48.38 O -HETATM 6176 H1 HOH A 568 11.128 16.753 -12.801 1.00 0.00 H -HETATM 6177 H2 HOH A 568 11.038 15.737 -14.076 1.00 0.00 H -HETATM 6178 O HOH A 569 12.876 10.013 -29.885 1.00 48.58 O -HETATM 6179 H1 HOH A 569 12.776 9.035 -30.079 1.00 0.00 H -HETATM 6180 H2 HOH A 569 13.846 10.255 -29.896 1.00 0.00 H -HETATM 6181 O HOH A 570 1.969 15.029 -28.126 1.00 60.45 O -HETATM 6182 H1 HOH A 570 1.010 14.907 -27.869 1.00 0.00 H -HETATM 6183 H2 HOH A 570 2.108 14.697 -29.060 1.00 0.00 H -HETATM 6184 O HOH A 571 6.364 12.490 -8.679 1.00 39.38 O -HETATM 6185 H1 HOH A 571 5.973 13.385 -8.454 1.00 0.00 H -HETATM 6186 H2 HOH A 571 7.173 12.329 -8.110 1.00 0.00 H -HETATM 6187 O HOH A 572 25.279 6.333 -21.455 1.00 55.28 O -HETATM 6188 H1 HOH A 572 24.877 5.518 -21.034 1.00 0.00 H -HETATM 6189 H2 HOH A 572 26.216 6.449 -21.122 1.00 0.00 H -HETATM 6190 O HOH A 573 -0.758 4.258 -2.270 1.00 54.31 O -HETATM 6191 H1 HOH A 573 -1.351 5.044 -2.083 1.00 0.00 H -HETATM 6192 H2 HOH A 573 0.020 4.273 -1.642 1.00 0.00 H -HETATM 6193 O HOH A 574 0.099 11.407 -6.768 1.00 60.80 O -HETATM 6194 H1 HOH A 574 -0.277 10.560 -6.387 1.00 0.00 H -HETATM 6195 H2 HOH A 574 0.140 11.332 -7.765 1.00 0.00 H -HETATM 6196 O HOH A 575 -24.273 25.453 -15.211 1.00 66.57 O -HETATM 6197 H1 HOH A 575 -24.630 24.664 -15.713 1.00 0.00 H -HETATM 6198 H2 HOH A 575 -23.549 25.151 -14.588 1.00 0.00 H -HETATM 6199 O HOH A 576 -9.584 2.536 -21.768 1.00 69.98 O -HETATM 6200 H1 HOH A 576 -9.024 3.356 -21.901 1.00 0.00 H -HETATM 6201 H2 HOH A 576 -10.541 2.805 -21.651 1.00 0.00 H -HETATM 6202 O HOH A 577 -24.806 23.081 -17.185 1.00 57.40 O -HETATM 6203 H1 HOH A 577 -25.396 22.479 -16.644 1.00 0.00 H -HETATM 6204 H2 HOH A 577 -23.997 22.572 -17.480 1.00 0.00 H -HETATM 6205 O HOH A 578 -21.461 17.791 -4.441 1.00 66.69 O -HETATM 6206 H1 HOH A 578 -21.892 18.391 -3.766 1.00 0.00 H -HETATM 6207 H2 HOH A 578 -21.870 17.949 -5.340 1.00 0.00 H -HETATM 6208 O HOH A 579 13.457 22.727 -20.327 1.00 53.49 O -HETATM 6209 H1 HOH A 579 13.922 22.562 -21.200 1.00 0.00 H -HETATM 6210 H2 HOH A 579 12.629 23.266 -20.490 1.00 0.00 H -HETATM 6211 O HOH A 580 11.688 6.115 -27.846 1.00 49.53 O -HETATM 6212 H1 HOH A 580 12.505 6.182 -27.269 1.00 0.00 H -HETATM 6213 H2 HOH A 580 11.905 6.450 -28.765 1.00 0.00 H -HETATM 6214 O HOH A 581 5.245 15.104 -7.790 1.00 55.85 O -HETATM 6215 H1 HOH A 581 5.751 15.523 -7.035 1.00 0.00 H -HETATM 6216 H2 HOH A 581 4.268 15.110 -7.578 1.00 0.00 H -HETATM 6217 O HOH A 582 -12.650 0.096 -10.207 1.00 69.32 O -HETATM 6218 H1 HOH A 582 -12.800 0.977 -9.754 1.00 0.00 H -HETATM 6219 H2 HOH A 582 -12.708 0.220 -11.200 1.00 0.00 H -HETATM 6220 O HOH A 583 17.026 16.109 -28.304 1.00 58.53 O -HETATM 6221 H1 HOH A 583 17.737 16.568 -27.770 1.00 0.00 H -HETATM 6222 H2 HOH A 583 17.437 15.700 -29.120 1.00 0.00 H -HETATM 6223 O HOH A 584 12.806 7.027 -30.459 1.00 55.19 O -HETATM 6224 H1 HOH A 584 13.762 6.836 -30.223 1.00 0.00 H -HETATM 6225 H2 HOH A 584 12.565 6.530 -31.293 1.00 0.00 H -CONECT 5974 5975 5976 -CONECT 5975 5974 -CONECT 5976 5974 -CONECT 5977 5978 5979 -CONECT 5978 5977 -CONECT 5979 5977 -CONECT 5980 5981 5982 -CONECT 5981 5980 -CONECT 5982 5980 -CONECT 5983 5984 5985 -CONECT 5984 5983 -CONECT 5985 5983 -CONECT 5986 5987 5988 -CONECT 5987 5986 -CONECT 5988 5986 -CONECT 5989 5990 5991 -CONECT 5990 5989 -CONECT 5991 5989 -CONECT 5992 5993 5994 -CONECT 5993 5992 -CONECT 5994 5992 -CONECT 5995 5996 5997 -CONECT 5996 5995 -CONECT 5997 5995 -CONECT 5998 5999 6000 -CONECT 5999 5998 -CONECT 6000 5998 -CONECT 6001 6002 6003 -CONECT 6002 6001 -CONECT 6003 6001 -CONECT 6004 6005 6006 -CONECT 6005 6004 -CONECT 6006 6004 -CONECT 6007 6008 6009 -CONECT 6008 6007 -CONECT 6009 6007 -CONECT 6010 6011 6012 -CONECT 6011 6010 -CONECT 6012 6010 -CONECT 6013 6014 6015 -CONECT 6014 6013 -CONECT 6015 6013 -CONECT 6016 6017 6018 -CONECT 6017 6016 -CONECT 6018 6016 -CONECT 6019 6020 6021 -CONECT 6020 6019 -CONECT 6021 6019 -CONECT 6022 6023 6024 -CONECT 6023 6022 -CONECT 6024 6022 -CONECT 6025 6026 6027 -CONECT 6026 6025 -CONECT 6027 6025 -CONECT 6028 6029 6030 -CONECT 6029 6028 -CONECT 6030 6028 -CONECT 6031 6032 6033 -CONECT 6032 6031 -CONECT 6033 6031 -CONECT 6034 6035 6036 -CONECT 6035 6034 -CONECT 6036 6034 -CONECT 6037 6038 6039 -CONECT 6038 6037 -CONECT 6039 6037 -CONECT 6040 6041 6042 -CONECT 6041 6040 -CONECT 6042 6040 -CONECT 6043 6044 6045 -CONECT 6044 6043 -CONECT 6045 6043 -CONECT 6046 6047 6048 -CONECT 6047 6046 -CONECT 6048 6046 -CONECT 6049 6050 6051 -CONECT 6050 6049 -CONECT 6051 6049 -CONECT 6052 6053 6054 -CONECT 6053 6052 -CONECT 6054 6052 -CONECT 6055 6056 6057 -CONECT 6056 6055 -CONECT 6057 6055 -CONECT 6058 6059 6060 -CONECT 6059 6058 -CONECT 6060 6058 -CONECT 6061 6062 6063 -CONECT 6062 6061 -CONECT 6063 6061 -CONECT 6064 6065 6066 -CONECT 6065 6064 -CONECT 6066 6064 -CONECT 6067 6068 6069 -CONECT 6068 6067 -CONECT 6069 6067 -CONECT 6070 6071 6072 -CONECT 6071 6070 -CONECT 6072 6070 -CONECT 6073 6074 6075 -CONECT 6074 6073 -CONECT 6075 6073 -CONECT 6076 6077 6078 -CONECT 6077 6076 -CONECT 6078 6076 -CONECT 6079 6080 6081 -CONECT 6080 6079 -CONECT 6081 6079 -CONECT 6082 6083 6084 -CONECT 6083 6082 -CONECT 6084 6082 -CONECT 6085 6086 6087 -CONECT 6086 6085 -CONECT 6087 6085 -CONECT 6088 6089 6090 -CONECT 6089 6088 -CONECT 6090 6088 -CONECT 6091 6092 6093 -CONECT 6092 6091 -CONECT 6093 6091 -CONECT 6094 6095 6096 -CONECT 6095 6094 -CONECT 6096 6094 -CONECT 6097 6098 6099 -CONECT 6098 6097 -CONECT 6099 6097 -CONECT 6100 6101 6102 -CONECT 6101 6100 -CONECT 6102 6100 -CONECT 6103 6104 6105 -CONECT 6104 6103 -CONECT 6105 6103 -CONECT 6106 6107 6108 -CONECT 6107 6106 -CONECT 6108 6106 -CONECT 6109 6110 6111 -CONECT 6110 6109 -CONECT 6111 6109 -CONECT 6112 6113 6114 -CONECT 6113 6112 -CONECT 6114 6112 -CONECT 6115 6116 6117 -CONECT 6116 6115 -CONECT 6117 6115 -CONECT 6118 6119 6120 -CONECT 6119 6118 -CONECT 6120 6118 -CONECT 6121 6122 6123 -CONECT 6122 6121 -CONECT 6123 6121 -CONECT 6124 6125 6126 -CONECT 6125 6124 -CONECT 6126 6124 -CONECT 6127 6128 6129 -CONECT 6128 6127 -CONECT 6129 6127 -CONECT 6130 6131 6132 -CONECT 6131 6130 -CONECT 6132 6130 -CONECT 6133 6134 6135 -CONECT 6134 6133 -CONECT 6135 6133 -CONECT 6136 6137 6138 -CONECT 6137 6136 -CONECT 6138 6136 -CONECT 6139 6140 6141 -CONECT 6140 6139 -CONECT 6141 6139 -CONECT 6142 6143 6144 -CONECT 6143 6142 -CONECT 6144 6142 -CONECT 6145 6146 6147 -CONECT 6146 6145 -CONECT 6147 6145 -CONECT 6148 6149 6150 -CONECT 6149 6148 -CONECT 6150 6148 -CONECT 6151 6152 6153 -CONECT 6152 6151 -CONECT 6153 6151 -CONECT 6154 6155 6156 -CONECT 6155 6154 -CONECT 6156 6154 -CONECT 6157 6158 6159 -CONECT 6158 6157 -CONECT 6159 6157 -CONECT 6160 6161 6162 -CONECT 6161 6160 -CONECT 6162 6160 -CONECT 6163 6164 6165 -CONECT 6164 6163 -CONECT 6165 6163 -CONECT 6166 6167 6168 -CONECT 6167 6166 -CONECT 6168 6166 -CONECT 6169 6170 6171 -CONECT 6170 6169 -CONECT 6171 6169 -CONECT 6172 6173 6174 -CONECT 6173 6172 -CONECT 6174 6172 -CONECT 6175 6176 6177 -CONECT 6176 6175 -CONECT 6177 6175 -CONECT 6178 6179 6180 -CONECT 6179 6178 -CONECT 6180 6178 -CONECT 6181 6182 6183 -CONECT 6182 6181 -CONECT 6183 6181 -CONECT 6184 6185 6186 -CONECT 6185 6184 -CONECT 6186 6184 -CONECT 6187 6188 6189 -CONECT 6188 6187 -CONECT 6189 6187 -CONECT 6190 6191 6192 -CONECT 6191 6190 -CONECT 6192 6190 -CONECT 6193 6194 6195 -CONECT 6194 6193 -CONECT 6195 6193 -CONECT 6196 6197 6198 -CONECT 6197 6196 -CONECT 6198 6196 -CONECT 6199 6200 6201 -CONECT 6200 6199 -CONECT 6201 6199 -CONECT 6202 6203 6204 -CONECT 6203 6202 -CONECT 6204 6202 -CONECT 6205 6206 6207 -CONECT 6206 6205 -CONECT 6207 6205 -CONECT 6208 6209 6210 -CONECT 6209 6208 -CONECT 6210 6208 -CONECT 6211 6212 6213 -CONECT 6212 6211 -CONECT 6213 6211 -CONECT 6214 6215 6216 -CONECT 6215 6214 -CONECT 6216 6214 -CONECT 6217 6218 6219 -CONECT 6218 6217 -CONECT 6219 6217 -CONECT 6220 6221 6222 -CONECT 6221 6220 -CONECT 6222 6220 -CONECT 6223 6224 6225 -CONECT 6224 6223 -CONECT 6225 6223 -CONECT 1 4 5 6 -CONECT 4 1 -CONECT 5 1 -CONECT 6 1 -ENDMDL -END diff --git a/atm/cdk8/001.prep/proteins/cdk8/protein.pdb b/atm/cdk8/001.prep/proteins/cdk8/protein.pdb deleted file mode 100644 index d3c81c3..0000000 --- a/atm/cdk8/001.prep/proteins/cdk8/protein.pdb +++ /dev/null @@ -1,6227 +0,0 @@ -CRYST1 71.232 71.439 171.000 90.00 90.00 90.00 P 21 21 21 -HETATM 1 CH3 ACE A 1 -27.917 32.018 -23.890 1.00 0.00 C -HETATM 2 C ACE A 1 -28.283 32.633 -25.235 1.00 0.00 C -HETATM 3 O ACE A 1 -28.783 31.927 -26.108 1.00 0.00 O -HETATM 4 H1 ACE A 1 -28.260 30.985 -23.832 1.00 0.00 H -HETATM 5 H2 ACE A 1 -26.835 32.021 -23.755 1.00 0.00 H -HETATM 6 H3 ACE A 1 -28.369 32.581 -23.074 1.00 0.00 H -ATOM 7 N ASP A 2 -28.019 33.945 -25.374 1.00 99.89 N -ATOM 8 CA ASP A 2 -28.148 34.777 -26.580 1.00 99.82 C -ATOM 9 C ASP A 2 -29.616 35.064 -26.975 1.00 98.93 C -ATOM 10 O ASP A 2 -30.468 34.176 -26.938 1.00 99.12 O -ATOM 11 CB ASP A 2 -27.328 34.208 -27.773 1.00 99.99 C -ATOM 12 CG ASP A 2 -27.149 35.140 -28.980 1.00102.11 C -ATOM 13 OD1 ASP A 2 -27.233 36.375 -28.797 1.00104.87 O -ATOM 14 OD2 ASP A 2 -26.883 34.595 -30.074 1.00102.65 O -ATOM 15 H ASP A 2 -27.625 34.431 -24.582 1.00 0.00 H -ATOM 16 HA ASP A 2 -27.698 35.729 -26.292 1.00 0.00 H -ATOM 17 HB3 ASP A 2 -27.837 33.316 -28.131 1.00 0.00 H -ATOM 18 HB2 ASP A 2 -26.339 33.905 -27.431 1.00 0.00 H -ATOM 19 N ASP A 3 -29.855 36.315 -27.399 1.00 97.25 N -ATOM 20 CA ASP A 3 -31.112 36.790 -27.989 1.00 95.10 C -ATOM 21 C ASP A 3 -31.298 36.309 -29.441 1.00 93.24 C -ATOM 22 O ASP A 3 -32.440 36.113 -29.856 1.00 93.78 O -ATOM 23 CB ASP A 3 -31.254 38.333 -27.941 0.00 94.86 C -ATOM 24 CG ASP A 3 -30.973 38.975 -26.576 0.00 94.83 C -ATOM 25 OD1 ASP A 3 -31.285 38.330 -25.551 0.00 94.84 O -ATOM 26 OD2 ASP A 3 -30.538 40.147 -26.586 0.00 94.81 O -ATOM 27 H ASP A 3 -29.090 36.975 -27.411 1.00 0.00 H -ATOM 28 HA ASP A 3 -31.932 36.367 -27.405 1.00 0.00 H -ATOM 29 HB3 ASP A 3 -32.256 38.630 -28.254 1.00 0.00 H -ATOM 30 HB2 ASP A 3 -30.552 38.765 -28.656 1.00 0.00 H -ATOM 31 N LYS A 4 -30.188 36.140 -30.185 1.00 90.20 N -ATOM 32 CA LYS A 4 -30.193 35.744 -31.597 1.00 87.63 C -ATOM 33 C LYS A 4 -30.311 34.213 -31.782 1.00 84.61 C -ATOM 34 O LYS A 4 -30.714 33.776 -32.860 1.00 85.29 O -ATOM 35 CB LYS A 4 -28.938 36.328 -32.297 1.00 87.75 C -ATOM 36 CG LYS A 4 -29.192 36.966 -33.681 1.00 87.49 C -ATOM 37 CD LYS A 4 -29.793 36.022 -34.735 1.00 85.50 C -ATOM 38 CE LYS A 4 -29.849 36.631 -36.141 1.00 83.19 C -ATOM 39 NZ LYS A 4 -30.485 35.701 -37.090 1.00 76.42 N -ATOM 40 H LYS A 4 -29.281 36.312 -29.771 1.00 0.00 H -ATOM 41 HA LYS A 4 -31.075 36.186 -32.063 1.00 0.00 H -ATOM 42 HB3 LYS A 4 -28.147 35.582 -32.363 1.00 0.00 H -ATOM 43 HB2 LYS A 4 -28.516 37.119 -31.674 1.00 0.00 H -ATOM 44 HG3 LYS A 4 -28.248 37.362 -34.055 1.00 0.00 H -ATOM 45 HG2 LYS A 4 -29.848 37.829 -33.559 1.00 0.00 H -ATOM 46 HD3 LYS A 4 -30.811 35.764 -34.442 1.00 0.00 H -ATOM 47 HD2 LYS A 4 -29.223 35.093 -34.758 1.00 0.00 H -ATOM 48 HE3 LYS A 4 -28.843 36.864 -36.492 1.00 0.00 H -ATOM 49 HE2 LYS A 4 -30.414 37.563 -36.130 1.00 0.00 H -ATOM 50 HZ1 LYS A 4 -31.436 35.522 -36.801 1.00 0.00 H -ATOM 51 HZ2 LYS A 4 -30.483 36.103 -38.017 1.00 0.00 H -ATOM 52 HZ3 LYS A 4 -29.978 34.827 -37.098 1.00 0.00 H -ATOM 53 N MET A 5 -30.008 33.414 -30.741 1.00 79.72 N -ATOM 54 CA MET A 5 -30.326 31.982 -30.705 1.00 76.49 C -ATOM 55 C MET A 5 -31.835 31.762 -30.524 1.00 72.23 C -ATOM 56 O MET A 5 -32.493 32.550 -29.841 1.00 73.31 O -ATOM 57 CB MET A 5 -29.557 31.285 -29.564 1.00 76.38 C -ATOM 58 CG MET A 5 -28.063 31.101 -29.855 1.00 77.28 C -ATOM 59 SD MET A 5 -27.158 30.253 -28.535 1.00 79.10 S -ATOM 60 CE MET A 5 -25.465 30.584 -29.082 1.00 72.83 C -ATOM 61 H MET A 5 -29.679 33.824 -29.879 1.00 0.00 H -ATOM 62 HA MET A 5 -30.027 31.529 -31.652 1.00 0.00 H -ATOM 63 HB3 MET A 5 -29.984 30.299 -29.374 1.00 0.00 H -ATOM 64 HB2 MET A 5 -29.689 31.845 -28.638 1.00 0.00 H -ATOM 65 HG3 MET A 5 -27.596 32.067 -30.029 1.00 0.00 H -ATOM 66 HG2 MET A 5 -27.932 30.529 -30.774 1.00 0.00 H -ATOM 67 HE1 MET A 5 -24.749 30.126 -28.400 1.00 0.00 H -ATOM 68 HE2 MET A 5 -25.302 30.179 -30.081 1.00 0.00 H -ATOM 69 HE3 MET A 5 -25.280 31.659 -29.108 1.00 0.00 H -ATOM 70 N ASP A 6 -32.339 30.665 -31.115 1.00 67.65 N -ATOM 71 CA ASP A 6 -33.716 30.196 -30.966 1.00 64.97 C -ATOM 72 C ASP A 6 -34.000 29.802 -29.501 1.00 62.71 C -ATOM 73 O ASP A 6 -33.214 29.063 -28.905 1.00 60.30 O -ATOM 74 CB ASP A 6 -34.015 29.047 -31.959 1.00 65.65 C -ATOM 75 CG ASP A 6 -35.413 28.436 -31.816 1.00 64.38 C -ATOM 76 OD1 ASP A 6 -36.387 29.208 -31.943 1.00 62.65 O -ATOM 77 OD2 ASP A 6 -35.479 27.207 -31.601 1.00 62.24 O -ATOM 78 H ASP A 6 -31.728 30.067 -31.652 1.00 0.00 H -ATOM 79 HA ASP A 6 -34.366 31.034 -31.228 1.00 0.00 H -ATOM 80 HB3 ASP A 6 -33.269 28.261 -31.847 1.00 0.00 H -ATOM 81 HB2 ASP A 6 -33.906 29.392 -32.987 1.00 0.00 H -ATOM 82 N TYR A 7 -35.121 30.312 -28.965 1.00 60.24 N -ATOM 83 CA TYR A 7 -35.554 30.101 -27.585 1.00 58.15 C -ATOM 84 C TYR A 7 -35.938 28.642 -27.282 1.00 55.62 C -ATOM 85 O TYR A 7 -35.576 28.151 -26.214 1.00 56.13 O -ATOM 86 CB TYR A 7 -36.694 31.084 -27.246 1.00 58.58 C -ATOM 87 CG TYR A 7 -37.257 30.953 -25.840 1.00 62.63 C -ATOM 88 CD1 TYR A 7 -36.545 31.481 -24.743 1.00 63.37 C -ATOM 89 CD2 TYR A 7 -38.477 30.277 -25.623 1.00 63.35 C -ATOM 90 CE1 TYR A 7 -37.050 31.335 -23.436 1.00 66.20 C -ATOM 91 CE2 TYR A 7 -38.980 30.129 -24.317 1.00 67.24 C -ATOM 92 CZ TYR A 7 -38.268 30.659 -23.223 1.00 66.55 C -ATOM 93 OH TYR A 7 -38.755 30.507 -21.957 1.00 66.99 O -ATOM 94 H TYR A 7 -35.722 30.887 -29.539 1.00 0.00 H -ATOM 95 HA TYR A 7 -34.707 30.354 -26.944 1.00 0.00 H -ATOM 96 HB3 TYR A 7 -37.511 30.956 -27.959 1.00 0.00 H -ATOM 97 HB2 TYR A 7 -36.343 32.109 -27.377 1.00 0.00 H -ATOM 98 HD1 TYR A 7 -35.607 31.992 -24.901 1.00 0.00 H -ATOM 99 HD2 TYR A 7 -39.024 29.858 -26.456 1.00 0.00 H -ATOM 100 HE1 TYR A 7 -36.498 31.738 -22.601 1.00 0.00 H -ATOM 101 HE2 TYR A 7 -39.910 29.604 -24.156 1.00 0.00 H -ATOM 102 HH TYR A 7 -38.193 30.902 -21.286 1.00 0.00 H -ATOM 103 N ASP A 8 -36.641 27.981 -28.218 1.00 54.29 N -ATOM 104 CA ASP A 8 -37.094 26.589 -28.096 1.00 53.80 C -ATOM 105 C ASP A 8 -35.919 25.597 -28.046 1.00 53.46 C -ATOM 106 O ASP A 8 -35.922 24.702 -27.202 1.00 55.20 O -ATOM 107 CB ASP A 8 -38.123 26.171 -29.176 1.00 54.35 C -ATOM 108 CG ASP A 8 -39.329 27.109 -29.332 1.00 54.65 C -ATOM 109 OD1 ASP A 8 -39.606 27.888 -28.392 1.00 56.05 O -ATOM 110 OD2 ASP A 8 -40.003 26.979 -30.376 1.00 57.31 O -ATOM 111 H ASP A 8 -36.901 28.454 -29.073 1.00 0.00 H -ATOM 112 HA ASP A 8 -37.608 26.515 -27.136 1.00 0.00 H -ATOM 113 HB3 ASP A 8 -38.499 25.172 -28.953 1.00 0.00 H -ATOM 114 HB2 ASP A 8 -37.613 26.127 -30.139 1.00 0.00 H -ATOM 115 N PHE A 9 -34.916 25.825 -28.910 1.00 52.64 N -ATOM 116 CA PHE A 9 -33.610 25.164 -28.924 1.00 51.91 C -ATOM 117 C PHE A 9 -32.827 25.317 -27.605 1.00 52.55 C -ATOM 118 O PHE A 9 -32.332 24.321 -27.079 1.00 52.94 O -ATOM 119 CB PHE A 9 -32.841 25.671 -30.166 1.00 52.34 C -ATOM 120 CG PHE A 9 -31.348 25.404 -30.265 1.00 51.68 C -ATOM 121 CD1 PHE A 9 -30.875 24.162 -30.738 1.00 51.84 C -ATOM 122 CD2 PHE A 9 -30.421 26.356 -29.787 1.00 54.36 C -ATOM 123 CE1 PHE A 9 -29.508 23.923 -30.806 1.00 53.61 C -ATOM 124 CE2 PHE A 9 -29.060 26.095 -29.855 1.00 54.99 C -ATOM 125 CZ PHE A 9 -28.605 24.888 -30.375 1.00 53.22 C -ATOM 126 H PHE A 9 -35.038 26.557 -29.600 1.00 0.00 H -ATOM 127 HA PHE A 9 -33.786 24.096 -29.059 1.00 0.00 H -ATOM 128 HB3 PHE A 9 -32.973 26.749 -30.242 1.00 0.00 H -ATOM 129 HB2 PHE A 9 -33.310 25.258 -31.060 1.00 0.00 H -ATOM 130 HD1 PHE A 9 -31.571 23.405 -31.068 1.00 0.00 H -ATOM 131 HD2 PHE A 9 -30.767 27.297 -29.382 1.00 0.00 H -ATOM 132 HE1 PHE A 9 -29.146 22.979 -31.186 1.00 0.00 H -ATOM 133 HE2 PHE A 9 -28.353 26.832 -29.503 1.00 0.00 H -ATOM 134 HZ PHE A 9 -27.545 24.692 -30.427 1.00 0.00 H -ATOM 135 N LYS A 10 -32.765 26.559 -27.093 1.00 53.54 N -ATOM 136 CA LYS A 10 -32.090 26.945 -25.854 1.00 54.38 C -ATOM 137 C LYS A 10 -32.649 26.239 -24.605 1.00 53.27 C -ATOM 138 O LYS A 10 -31.871 25.626 -23.873 1.00 52.13 O -ATOM 139 CB LYS A 10 -32.107 28.489 -25.747 1.00 55.42 C -ATOM 140 CG LYS A 10 -31.630 29.094 -24.413 1.00 58.50 C -ATOM 141 CD LYS A 10 -31.744 30.624 -24.415 1.00 59.76 C -ATOM 142 CE LYS A 10 -31.386 31.253 -23.062 0.00 59.59 C -ATOM 143 NZ LYS A 10 -31.426 32.724 -23.136 0.00 59.67 N -ATOM 144 H LYS A 10 -33.207 27.315 -27.600 1.00 0.00 H -ATOM 145 HA LYS A 10 -31.048 26.637 -25.959 1.00 0.00 H -ATOM 146 HB3 LYS A 10 -33.123 28.839 -25.915 1.00 0.00 H -ATOM 147 HB2 LYS A 10 -31.515 28.906 -26.563 1.00 0.00 H -ATOM 148 HG3 LYS A 10 -30.598 28.796 -24.221 1.00 0.00 H -ATOM 149 HG2 LYS A 10 -32.225 28.709 -23.584 1.00 0.00 H -ATOM 150 HD3 LYS A 10 -32.761 30.910 -24.687 1.00 0.00 H -ATOM 151 HD2 LYS A 10 -31.099 31.030 -25.194 1.00 0.00 H -ATOM 152 HE3 LYS A 10 -30.391 30.943 -22.748 1.00 0.00 H -ATOM 153 HE2 LYS A 10 -32.083 30.918 -22.292 1.00 0.00 H -ATOM 154 HZ1 LYS A 10 -30.781 33.045 -23.845 1.00 0.00 H -ATOM 155 HZ2 LYS A 10 -32.359 33.026 -23.377 1.00 0.00 H -ATOM 156 HZ3 LYS A 10 -31.167 33.117 -22.242 1.00 0.00 H -ATOM 157 N VAL A 11 -33.973 26.337 -24.383 1.00 52.10 N -ATOM 158 CA VAL A 11 -34.638 25.773 -23.202 1.00 52.12 C -ATOM 159 C VAL A 11 -34.752 24.236 -23.230 1.00 50.95 C -ATOM 160 O VAL A 11 -34.751 23.635 -22.157 1.00 50.48 O -ATOM 161 CB VAL A 11 -36.051 26.369 -22.954 1.00 52.99 C -ATOM 162 CG1 VAL A 11 -35.989 27.886 -22.710 1.00 52.15 C -ATOM 163 CG2 VAL A 11 -37.113 26.009 -24.011 1.00 48.96 C -ATOM 164 H VAL A 11 -34.558 26.856 -25.026 1.00 0.00 H -ATOM 165 HA VAL A 11 -34.026 26.029 -22.336 1.00 0.00 H -ATOM 166 HB VAL A 11 -36.412 25.949 -22.014 1.00 0.00 H -ATOM 167 HG11 VAL A 11 -36.966 28.270 -22.420 1.00 0.00 H -ATOM 168 HG12 VAL A 11 -35.293 28.128 -21.907 1.00 0.00 H -ATOM 169 HG13 VAL A 11 -35.671 28.429 -23.600 1.00 0.00 H -ATOM 170 HG21 VAL A 11 -38.044 26.549 -23.836 1.00 0.00 H -ATOM 171 HG22 VAL A 11 -36.773 26.256 -25.013 1.00 0.00 H -ATOM 172 HG23 VAL A 11 -37.355 24.946 -24.002 1.00 0.00 H -ATOM 173 N LYS A 12 -34.796 23.627 -24.431 1.00 50.75 N -ATOM 174 CA LYS A 12 -34.742 22.176 -24.618 1.00 52.34 C -ATOM 175 C LYS A 12 -33.386 21.603 -24.179 1.00 52.73 C -ATOM 176 O LYS A 12 -33.368 20.669 -23.382 1.00 52.43 O -ATOM 177 CB LYS A 12 -35.103 21.812 -26.077 1.00 54.10 C -ATOM 178 CG LYS A 12 -34.975 20.323 -26.466 1.00 59.46 C -ATOM 179 CD LYS A 12 -35.824 19.364 -25.611 1.00 64.15 C -ATOM 180 CE LYS A 12 -35.755 17.916 -26.117 1.00 66.64 C -ATOM 181 NZ LYS A 12 -36.534 17.003 -25.263 1.00 63.69 N -ATOM 182 H LYS A 12 -34.815 24.186 -25.275 1.00 0.00 H -ATOM 183 HA LYS A 12 -35.508 21.744 -23.971 1.00 0.00 H -ATOM 184 HB3 LYS A 12 -34.470 22.387 -26.754 1.00 0.00 H -ATOM 185 HB2 LYS A 12 -36.125 22.138 -26.277 1.00 0.00 H -ATOM 186 HG3 LYS A 12 -33.929 20.016 -26.431 1.00 0.00 H -ATOM 187 HG2 LYS A 12 -35.271 20.219 -27.511 1.00 0.00 H -ATOM 188 HD3 LYS A 12 -36.860 19.705 -25.607 1.00 0.00 H -ATOM 189 HD2 LYS A 12 -35.488 19.395 -24.574 1.00 0.00 H -ATOM 190 HE3 LYS A 12 -34.722 17.570 -26.148 1.00 0.00 H -ATOM 191 HE2 LYS A 12 -36.144 17.858 -27.134 1.00 0.00 H -ATOM 192 HZ1 LYS A 12 -36.129 16.962 -24.332 1.00 0.00 H -ATOM 193 HZ2 LYS A 12 -37.490 17.320 -25.200 1.00 0.00 H -ATOM 194 HZ3 LYS A 12 -36.513 16.073 -25.657 1.00 0.00 H -ATOM 195 N LEU A 13 -32.284 22.203 -24.660 1.00 51.57 N -ATOM 196 CA LEU A 13 -30.922 21.825 -24.279 1.00 51.43 C -ATOM 197 C LEU A 13 -30.624 22.065 -22.792 1.00 52.14 C -ATOM 198 O LEU A 13 -29.946 21.235 -22.197 1.00 53.27 O -ATOM 199 CB LEU A 13 -29.895 22.574 -25.151 1.00 49.75 C -ATOM 200 CG LEU A 13 -29.860 22.126 -26.625 1.00 50.30 C -ATOM 201 CD1 LEU A 13 -29.034 23.124 -27.456 1.00 48.12 C -ATOM 202 CD2 LEU A 13 -29.363 20.672 -26.788 1.00 47.78 C -ATOM 203 H LEU A 13 -32.372 22.971 -25.313 1.00 0.00 H -ATOM 204 HA LEU A 13 -30.821 20.753 -24.453 1.00 0.00 H -ATOM 205 HB3 LEU A 13 -28.894 22.453 -24.735 1.00 0.00 H -ATOM 206 HB2 LEU A 13 -30.111 23.643 -25.102 1.00 0.00 H -ATOM 207 HG LEU A 13 -30.875 22.155 -27.020 1.00 0.00 H -ATOM 208 HD11 LEU A 13 -28.426 22.645 -28.223 1.00 0.00 H -ATOM 209 HD12 LEU A 13 -29.700 23.823 -27.961 1.00 0.00 H -ATOM 210 HD13 LEU A 13 -28.363 23.719 -26.836 1.00 0.00 H -ATOM 211 HD21 LEU A 13 -28.553 20.578 -27.511 1.00 0.00 H -ATOM 212 HD22 LEU A 13 -28.992 20.259 -25.851 1.00 0.00 H -ATOM 213 HD23 LEU A 13 -30.172 20.025 -27.129 1.00 0.00 H -ATOM 214 N SER A 14 -31.153 23.157 -22.212 1.00 51.36 N -ATOM 215 CA SER A 14 -31.006 23.490 -20.793 1.00 53.69 C -ATOM 216 C SER A 14 -31.756 22.516 -19.860 1.00 53.97 C -ATOM 217 O SER A 14 -31.255 22.233 -18.772 1.00 53.82 O -ATOM 218 CB SER A 14 -31.439 24.954 -20.577 1.00 53.61 C -ATOM 219 OG SER A 14 -31.195 25.391 -19.254 1.00 55.89 O -ATOM 220 H SER A 14 -31.693 23.804 -22.772 1.00 0.00 H -ATOM 221 HA SER A 14 -29.944 23.415 -20.550 1.00 0.00 H -ATOM 222 HB3 SER A 14 -32.500 25.077 -20.796 1.00 0.00 H -ATOM 223 HB2 SER A 14 -30.896 25.614 -21.254 1.00 0.00 H -ATOM 224 HG SER A 14 -31.783 24.916 -18.661 1.00 0.00 H -ATOM 225 N SER A 15 -32.919 22.012 -20.309 1.00 56.06 N -ATOM 226 CA SER A 15 -33.729 21.018 -19.602 1.00 57.18 C -ATOM 227 C SER A 15 -33.096 19.613 -19.636 1.00 57.73 C -ATOM 228 O SER A 15 -33.141 18.914 -18.625 1.00 57.72 O -ATOM 229 CB SER A 15 -35.156 21.025 -20.193 1.00 58.61 C -ATOM 230 OG SER A 15 -36.022 20.130 -19.523 1.00 58.27 O -ATOM 231 H SER A 15 -33.274 22.309 -21.208 1.00 0.00 H -ATOM 232 HA SER A 15 -33.799 21.324 -18.556 1.00 0.00 H -ATOM 233 HB3 SER A 15 -35.139 20.766 -21.252 1.00 0.00 H -ATOM 234 HB2 SER A 15 -35.587 22.024 -20.118 1.00 0.00 H -ATOM 235 HG SER A 15 -35.730 19.230 -19.693 1.00 0.00 H -ATOM 236 N GLU A 16 -32.522 19.235 -20.791 1.00 57.88 N -ATOM 237 CA GLU A 16 -31.910 17.925 -21.026 1.00 58.93 C -ATOM 238 C GLU A 16 -30.466 17.808 -20.508 1.00 59.09 C -ATOM 239 O GLU A 16 -30.030 16.682 -20.268 1.00 59.58 O -ATOM 240 CB GLU A 16 -31.953 17.610 -22.539 1.00 59.09 C -ATOM 241 CG GLU A 16 -33.366 17.418 -23.134 1.00 64.18 C -ATOM 242 CD GLU A 16 -34.141 16.207 -22.611 1.00 67.27 C -ATOM 243 OE1 GLU A 16 -33.502 15.265 -22.097 1.00 67.20 O -ATOM 244 OE2 GLU A 16 -35.383 16.244 -22.766 1.00 71.01 O -ATOM 245 H GLU A 16 -32.546 19.860 -21.586 1.00 0.00 H -ATOM 246 HA GLU A 16 -32.490 17.170 -20.493 1.00 0.00 H -ATOM 247 HB3 GLU A 16 -31.356 16.722 -22.755 1.00 0.00 H -ATOM 248 HB2 GLU A 16 -31.466 18.421 -23.084 1.00 0.00 H -ATOM 249 HG3 GLU A 16 -33.285 17.318 -24.216 1.00 0.00 H -ATOM 250 HG2 GLU A 16 -33.976 18.299 -22.950 1.00 0.00 H -ATOM 251 N ARG A 17 -29.745 18.937 -20.366 1.00 59.87 N -ATOM 252 CA ARG A 17 -28.331 18.960 -19.982 1.00 60.88 C -ATOM 253 C ARG A 17 -28.111 18.470 -18.547 1.00 60.76 C -ATOM 254 O ARG A 17 -28.602 19.082 -17.598 1.00 60.82 O -ATOM 255 CB ARG A 17 -27.704 20.350 -20.242 1.00 60.86 C -ATOM 256 CG ARG A 17 -26.251 20.512 -19.743 1.00 59.97 C -ATOM 257 CD ARG A 17 -25.475 21.662 -20.403 1.00 61.09 C -ATOM 258 NE ARG A 17 -26.166 22.955 -20.307 1.00 62.81 N -ATOM 259 CZ ARG A 17 -26.862 23.549 -21.293 1.00 60.04 C -ATOM 260 NH1 ARG A 17 -26.965 22.995 -22.510 1.00 56.89 N -ATOM 261 NH2 ARG A 17 -27.462 24.722 -21.058 1.00 60.13 N -ATOM 262 H ARG A 17 -30.167 19.830 -20.576 1.00 0.00 H -ATOM 263 HA ARG A 17 -27.826 18.269 -20.660 1.00 0.00 H -ATOM 264 HB3 ARG A 17 -28.323 21.131 -19.797 1.00 0.00 H -ATOM 265 HB2 ARG A 17 -27.710 20.523 -21.317 1.00 0.00 H -ATOM 266 HG3 ARG A 17 -25.742 19.607 -20.076 1.00 0.00 H -ATOM 267 HG2 ARG A 17 -26.155 20.521 -18.657 1.00 0.00 H -ATOM 268 HD3 ARG A 17 -25.056 21.425 -21.382 1.00 0.00 H -ATOM 269 HD2 ARG A 17 -24.608 21.828 -19.763 1.00 0.00 H -ATOM 270 HE ARG A 17 -26.127 23.403 -19.402 1.00 0.00 H -ATOM 271 HH12 ARG A 17 -27.474 23.460 -23.248 1.00 0.00 H -ATOM 272 HH11 ARG A 17 -26.521 22.109 -22.699 1.00 0.00 H -ATOM 273 HH22 ARG A 17 -27.977 25.189 -21.790 1.00 0.00 H -ATOM 274 HH21 ARG A 17 -27.396 25.155 -20.148 1.00 0.00 H -ATOM 275 N GLU A 18 -27.326 17.389 -18.454 1.00 61.29 N -ATOM 276 CA GLU A 18 -26.812 16.809 -17.224 1.00 62.84 C -ATOM 277 C GLU A 18 -25.809 17.760 -16.562 1.00 62.60 C -ATOM 278 O GLU A 18 -24.864 18.200 -17.220 1.00 62.58 O -ATOM 279 CB GLU A 18 -26.127 15.480 -17.577 1.00 63.52 C -ATOM 280 CG GLU A 18 -27.111 14.386 -18.030 1.00 67.40 C -ATOM 281 CD GLU A 18 -26.370 13.192 -18.622 1.00 72.60 C -ATOM 282 OE1 GLU A 18 -25.909 13.335 -19.776 1.00 76.30 O -ATOM 283 OE2 GLU A 18 -26.243 12.171 -17.912 1.00 71.94 O -ATOM 284 H GLU A 18 -26.985 16.961 -19.304 1.00 0.00 H -ATOM 285 HA GLU A 18 -27.644 16.619 -16.542 1.00 0.00 H -ATOM 286 HB3 GLU A 18 -25.568 15.131 -16.713 1.00 0.00 H -ATOM 287 HB2 GLU A 18 -25.378 15.654 -18.353 1.00 0.00 H -ATOM 288 HG3 GLU A 18 -27.796 14.764 -18.788 1.00 0.00 H -ATOM 289 HG2 GLU A 18 -27.725 14.062 -17.189 1.00 0.00 H -ATOM 290 N ARG A 19 -26.038 18.038 -15.273 1.00 63.56 N -ATOM 291 CA ARG A 19 -25.156 18.858 -14.453 1.00 63.82 C -ATOM 292 C ARG A 19 -24.350 17.947 -13.520 1.00 63.39 C -ATOM 293 O ARG A 19 -24.878 16.941 -13.039 1.00 61.87 O -ATOM 294 CB ARG A 19 -25.973 19.882 -13.646 1.00 64.93 C -ATOM 295 CG ARG A 19 -27.026 20.661 -14.453 1.00 69.61 C -ATOM 296 CD ARG A 19 -27.718 21.737 -13.606 1.00 73.57 C -ATOM 297 NE ARG A 19 -28.881 22.303 -14.302 1.00 78.55 N -ATOM 298 CZ ARG A 19 -29.737 23.197 -13.779 1.00 80.27 C -ATOM 299 NH1 ARG A 19 -29.593 23.641 -12.522 1.00 79.10 N -ATOM 300 NH2 ARG A 19 -30.753 23.646 -14.526 1.00 78.39 N -ATOM 301 H ARG A 19 -26.834 17.634 -14.802 1.00 0.00 H -ATOM 302 HA ARG A 19 -24.458 19.413 -15.082 1.00 0.00 H -ATOM 303 HB3 ARG A 19 -25.279 20.590 -13.200 1.00 0.00 H -ATOM 304 HB2 ARG A 19 -26.471 19.379 -12.820 1.00 0.00 H -ATOM 305 HG3 ARG A 19 -27.765 20.014 -14.927 1.00 0.00 H -ATOM 306 HG2 ARG A 19 -26.488 21.159 -15.260 1.00 0.00 H -ATOM 307 HD3 ARG A 19 -27.034 22.578 -13.488 1.00 0.00 H -ATOM 308 HD2 ARG A 19 -27.949 21.377 -12.603 1.00 0.00 H -ATOM 309 HE ARG A 19 -29.038 21.969 -15.242 1.00 0.00 H -ATOM 310 HH12 ARG A 19 -30.242 24.305 -12.126 1.00 0.00 H -ATOM 311 HH11 ARG A 19 -28.835 23.288 -11.954 1.00 0.00 H -ATOM 312 HH22 ARG A 19 -31.412 24.311 -14.147 1.00 0.00 H -ATOM 313 HH21 ARG A 19 -30.881 23.306 -15.468 1.00 0.00 H -ATOM 314 N VAL A 20 -23.086 18.326 -13.275 1.00 62.64 N -ATOM 315 CA VAL A 20 -22.146 17.574 -12.442 1.00 63.26 C -ATOM 316 C VAL A 20 -22.576 17.466 -10.961 1.00 63.85 C -ATOM 317 O VAL A 20 -22.387 16.407 -10.366 1.00 63.25 O -ATOM 318 CB VAL A 20 -20.709 18.162 -12.552 1.00 63.21 C -ATOM 319 CG1 VAL A 20 -20.554 19.580 -11.969 1.00 61.96 C -ATOM 320 CG2 VAL A 20 -19.639 17.229 -11.958 1.00 62.01 C -ATOM 321 H VAL A 20 -22.729 19.171 -13.701 1.00 0.00 H -ATOM 322 HA VAL A 20 -22.119 16.558 -12.843 1.00 0.00 H -ATOM 323 HB VAL A 20 -20.488 18.240 -13.617 1.00 0.00 H -ATOM 324 HG11 VAL A 20 -19.569 19.982 -12.193 1.00 0.00 H -ATOM 325 HG12 VAL A 20 -21.286 20.270 -12.387 1.00 0.00 H -ATOM 326 HG13 VAL A 20 -20.665 19.592 -10.886 1.00 0.00 H -ATOM 327 HG21 VAL A 20 -18.635 17.586 -12.187 1.00 0.00 H -ATOM 328 HG22 VAL A 20 -19.719 17.154 -10.874 1.00 0.00 H -ATOM 329 HG23 VAL A 20 -19.730 16.224 -12.370 1.00 0.00 H -ATOM 330 N GLU A 21 -23.187 18.533 -10.414 1.00 65.16 N -ATOM 331 CA GLU A 21 -23.705 18.593 -9.047 1.00 65.78 C -ATOM 332 C GLU A 21 -25.003 17.788 -8.841 1.00 66.79 C -ATOM 333 O GLU A 21 -25.255 17.372 -7.711 1.00 67.36 O -ATOM 334 CB GLU A 21 -23.824 20.065 -8.571 1.00 66.16 C -ATOM 335 CG GLU A 21 -24.932 20.961 -9.186 1.00 67.62 C -ATOM 336 CD GLU A 21 -24.693 21.489 -10.607 1.00 67.41 C -ATOM 337 OE1 GLU A 21 -23.621 21.207 -11.186 1.00 68.61 O -ATOM 338 OE2 GLU A 21 -25.603 22.193 -11.096 1.00 68.07 O -ATOM 339 H GLU A 21 -23.309 19.380 -10.959 1.00 0.00 H -ATOM 340 HA GLU A 21 -22.958 18.123 -8.404 1.00 0.00 H -ATOM 341 HB3 GLU A 21 -22.858 20.556 -8.695 1.00 0.00 H -ATOM 342 HB2 GLU A 21 -23.980 20.050 -7.492 1.00 0.00 H -ATOM 343 HG3 GLU A 21 -25.047 21.839 -8.550 1.00 0.00 H -ATOM 344 HG2 GLU A 21 -25.896 20.453 -9.159 1.00 0.00 H -ATOM 345 N ASP A 22 -25.783 17.560 -9.914 1.00 67.45 N -ATOM 346 CA ASP A 22 -27.005 16.745 -9.887 1.00 66.73 C -ATOM 347 C ASP A 22 -26.712 15.235 -9.914 1.00 66.29 C -ATOM 348 O ASP A 22 -27.405 14.494 -9.218 1.00 66.96 O -ATOM 349 CB ASP A 22 -28.027 17.105 -10.994 1.00 67.64 C -ATOM 350 CG ASP A 22 -28.472 18.573 -11.036 1.00 69.26 C -ATOM 351 OD1 ASP A 22 -28.288 19.283 -10.023 1.00 69.30 O -ATOM 352 OD2 ASP A 22 -29.050 18.946 -12.079 1.00 71.50 O -ATOM 353 H ASP A 22 -25.519 17.941 -10.811 1.00 0.00 H -ATOM 354 HA ASP A 22 -27.504 16.940 -8.935 1.00 0.00 H -ATOM 355 HB3 ASP A 22 -28.920 16.489 -10.882 1.00 0.00 H -ATOM 356 HB2 ASP A 22 -27.580 16.869 -11.962 1.00 0.00 H -ATOM 357 N LEU A 23 -25.708 14.805 -10.701 1.00 65.51 N -ATOM 358 CA LEU A 23 -25.347 13.391 -10.837 1.00 64.24 C -ATOM 359 C LEU A 23 -24.361 12.894 -9.770 1.00 62.53 C -ATOM 360 O LEU A 23 -24.381 11.695 -9.492 1.00 64.30 O -ATOM 361 CB LEU A 23 -24.750 13.110 -12.236 1.00 64.01 C -ATOM 362 CG LEU A 23 -25.719 13.218 -13.433 1.00 66.18 C -ATOM 363 CD1 LEU A 23 -25.018 12.717 -14.711 1.00 65.27 C -ATOM 364 CD2 LEU A 23 -27.055 12.479 -13.217 1.00 66.78 C -ATOM 365 H LEU A 23 -25.186 15.467 -11.260 1.00 0.00 H -ATOM 366 HA LEU A 23 -26.245 12.784 -10.713 1.00 0.00 H -ATOM 367 HB3 LEU A 23 -24.347 12.095 -12.239 1.00 0.00 H -ATOM 368 HB2 LEU A 23 -23.896 13.768 -12.407 1.00 0.00 H -ATOM 369 HG LEU A 23 -25.949 14.275 -13.576 1.00 0.00 H -ATOM 370 HD11 LEU A 23 -25.180 13.398 -15.539 1.00 0.00 H -ATOM 371 HD12 LEU A 23 -23.940 12.619 -14.581 1.00 0.00 H -ATOM 372 HD13 LEU A 23 -25.386 11.740 -15.026 1.00 0.00 H -ATOM 373 HD21 LEU A 23 -27.472 12.109 -14.155 1.00 0.00 H -ATOM 374 HD22 LEU A 23 -26.944 11.620 -12.554 1.00 0.00 H -ATOM 375 HD23 LEU A 23 -27.799 13.145 -12.780 1.00 0.00 H -ATOM 376 N PHE A 24 -23.507 13.777 -9.224 1.00 61.62 N -ATOM 377 CA PHE A 24 -22.411 13.391 -8.335 1.00 60.39 C -ATOM 378 C PHE A 24 -22.382 14.209 -7.042 1.00 59.92 C -ATOM 379 O PHE A 24 -22.633 15.415 -7.056 1.00 59.43 O -ATOM 380 CB PHE A 24 -21.055 13.487 -9.067 1.00 60.22 C -ATOM 381 CG PHE A 24 -20.821 12.400 -10.098 1.00 57.29 C -ATOM 382 CD1 PHE A 24 -20.378 11.127 -9.684 1.00 56.65 C -ATOM 383 CD2 PHE A 24 -21.211 12.588 -11.441 1.00 54.22 C -ATOM 384 CE1 PHE A 24 -20.293 10.088 -10.599 1.00 57.16 C -ATOM 385 CE2 PHE A 24 -21.119 11.534 -12.342 1.00 56.74 C -ATOM 386 CZ PHE A 24 -20.662 10.291 -11.922 1.00 58.67 C -ATOM 387 H PHE A 24 -23.543 14.752 -9.491 1.00 0.00 H -ATOM 388 HA PHE A 24 -22.541 12.352 -8.030 1.00 0.00 H -ATOM 389 HB3 PHE A 24 -20.244 13.426 -8.339 1.00 0.00 H -ATOM 390 HB2 PHE A 24 -20.943 14.459 -9.547 1.00 0.00 H -ATOM 391 HD1 PHE A 24 -20.109 10.954 -8.653 1.00 0.00 H -ATOM 392 HD2 PHE A 24 -21.592 13.544 -11.767 1.00 0.00 H -ATOM 393 HE1 PHE A 24 -19.955 9.116 -10.276 1.00 0.00 H -ATOM 394 HE2 PHE A 24 -21.416 11.672 -13.369 1.00 0.00 H -ATOM 395 HZ PHE A 24 -20.600 9.473 -12.625 1.00 0.00 H -ATOM 396 N GLU A 25 -22.016 13.503 -5.963 1.00 60.93 N -ATOM 397 CA GLU A 25 -21.734 14.022 -4.633 1.00 61.67 C -ATOM 398 C GLU A 25 -20.211 14.048 -4.458 1.00 61.09 C -ATOM 399 O GLU A 25 -19.583 12.994 -4.559 1.00 60.45 O -ATOM 400 CB GLU A 25 -22.430 13.094 -3.606 1.00 62.72 C -ATOM 401 CG GLU A 25 -22.171 13.411 -2.118 1.00 65.04 C -ATOM 402 CD GLU A 25 -22.572 14.829 -1.704 1.00 68.18 C -ATOM 403 OE1 GLU A 25 -23.577 15.337 -2.250 1.00 71.74 O -ATOM 404 OE2 GLU A 25 -21.856 15.378 -0.841 1.00 71.03 O -ATOM 405 H GLU A 25 -21.833 12.514 -6.076 1.00 0.00 H -ATOM 406 HA GLU A 25 -22.124 15.036 -4.535 1.00 0.00 H -ATOM 407 HB3 GLU A 25 -22.124 12.062 -3.789 1.00 0.00 H -ATOM 408 HB2 GLU A 25 -23.505 13.104 -3.787 1.00 0.00 H -ATOM 409 HG3 GLU A 25 -21.120 13.252 -1.876 1.00 0.00 H -ATOM 410 HG2 GLU A 25 -22.732 12.712 -1.498 1.00 0.00 H -ATOM 411 N TYR A 26 -19.651 15.247 -4.229 1.00 61.31 N -ATOM 412 CA TYR A 26 -18.203 15.474 -4.210 1.00 61.20 C -ATOM 413 C TYR A 26 -17.762 16.621 -3.280 1.00 62.22 C -ATOM 414 O TYR A 26 -16.554 16.842 -3.182 1.00 62.55 O -ATOM 415 CB TYR A 26 -17.693 15.671 -5.661 1.00 59.97 C -ATOM 416 CG TYR A 26 -18.256 16.878 -6.399 1.00 57.24 C -ATOM 417 CD1 TYR A 26 -19.338 16.718 -7.289 1.00 57.46 C -ATOM 418 CD2 TYR A 26 -17.715 18.164 -6.187 1.00 56.82 C -ATOM 419 CE1 TYR A 26 -19.888 17.836 -7.945 1.00 58.11 C -ATOM 420 CE2 TYR A 26 -18.282 19.284 -6.822 1.00 58.71 C -ATOM 421 CZ TYR A 26 -19.367 19.122 -7.704 1.00 59.93 C -ATOM 422 OH TYR A 26 -19.909 20.211 -8.321 1.00 66.63 O -ATOM 423 H TYR A 26 -20.237 16.071 -4.177 1.00 0.00 H -ATOM 424 HA TYR A 26 -17.720 14.582 -3.805 1.00 0.00 H -ATOM 425 HB3 TYR A 26 -17.908 14.776 -6.245 1.00 0.00 H -ATOM 426 HB2 TYR A 26 -16.608 15.755 -5.661 1.00 0.00 H -ATOM 427 HD1 TYR A 26 -19.757 15.738 -7.466 1.00 0.00 H -ATOM 428 HD2 TYR A 26 -16.878 18.301 -5.518 1.00 0.00 H -ATOM 429 HE1 TYR A 26 -20.714 17.699 -8.624 1.00 0.00 H -ATOM 430 HE2 TYR A 26 -17.880 20.269 -6.634 1.00 0.00 H -ATOM 431 HH TYR A 26 -20.644 19.996 -8.900 1.00 0.00 H -ATOM 432 N GLU A 27 -18.698 17.343 -2.632 1.00 65.59 N -ATOM 433 CA GLU A 27 -18.373 18.473 -1.753 1.00 67.84 C -ATOM 434 C GLU A 27 -17.626 18.021 -0.483 1.00 67.48 C -ATOM 435 O GLU A 27 -18.046 17.070 0.177 1.00 66.26 O -ATOM 436 CB GLU A 27 -19.627 19.322 -1.450 1.00 69.78 C -ATOM 437 CG GLU A 27 -20.783 18.600 -0.727 1.00 73.46 C -ATOM 438 CD GLU A 27 -21.925 19.556 -0.379 1.00 79.06 C -ATOM 439 OE1 GLU A 27 -22.439 20.199 -1.319 1.00 85.31 O -ATOM 440 OE2 GLU A 27 -22.259 19.634 0.824 1.00 81.81 O -ATOM 441 H GLU A 27 -19.678 17.120 -2.731 1.00 0.00 H -ATOM 442 HA GLU A 27 -17.699 19.119 -2.320 1.00 0.00 H -ATOM 443 HB3 GLU A 27 -19.996 19.735 -2.390 1.00 0.00 H -ATOM 444 HB2 GLU A 27 -19.325 20.186 -0.857 1.00 0.00 H -ATOM 445 HG3 GLU A 27 -20.438 18.120 0.188 1.00 0.00 H -ATOM 446 HG2 GLU A 27 -21.185 17.814 -1.365 1.00 0.00 H -ATOM 447 N GLY A 28 -16.497 18.694 -0.205 1.00 68.51 N -ATOM 448 CA GLY A 28 -15.571 18.372 0.884 1.00 68.88 C -ATOM 449 C GLY A 28 -14.723 17.112 0.615 1.00 69.41 C -ATOM 450 O GLY A 28 -13.895 16.766 1.458 1.00 69.89 O -ATOM 451 H GLY A 28 -16.226 19.461 -0.809 1.00 0.00 H -ATOM 452 HA3 GLY A 28 -16.126 18.240 1.814 1.00 0.00 H -ATOM 453 HA2 GLY A 28 -14.902 19.220 1.032 1.00 0.00 H -ATOM 454 N CYS A 29 -14.914 16.436 -0.533 1.00 69.41 N -ATOM 455 CA CYS A 29 -14.273 15.169 -0.892 1.00 68.23 C -ATOM 456 C CYS A 29 -13.103 15.386 -1.874 1.00 66.95 C -ATOM 457 O CYS A 29 -12.789 14.483 -2.651 1.00 66.16 O -ATOM 458 CB CYS A 29 -15.292 14.152 -1.449 1.00 68.53 C -ATOM 459 SG CYS A 29 -16.588 13.784 -0.233 1.00 69.60 S -ATOM 460 H CYS A 29 -15.600 16.777 -1.193 1.00 0.00 H -ATOM 461 HA CYS A 29 -13.839 14.724 0.003 1.00 0.00 H -ATOM 462 HB3 CYS A 29 -14.805 13.207 -1.693 1.00 0.00 H -ATOM 463 HB2 CYS A 29 -15.756 14.518 -2.362 1.00 0.00 H -ATOM 464 HG CYS A 29 -17.145 15.000 -0.240 1.00 0.00 H -ATOM 465 N LYS A 30 -12.455 16.564 -1.813 1.00 66.52 N -ATOM 466 CA LYS A 30 -11.249 16.900 -2.573 1.00 66.95 C -ATOM 467 C LYS A 30 -10.079 15.999 -2.150 1.00 67.78 C -ATOM 468 O LYS A 30 -9.883 15.812 -0.954 1.00 68.65 O -ATOM 469 CB LYS A 30 -10.927 18.393 -2.368 1.00 66.52 C -ATOM 470 CG LYS A 30 -9.778 18.919 -3.253 1.00 66.75 C -ATOM 471 CD LYS A 30 -9.472 20.411 -3.043 1.00 68.22 C -ATOM 472 CE LYS A 30 -10.590 21.351 -3.521 1.00 70.26 C -ATOM 473 NZ LYS A 30 -10.266 22.758 -3.232 1.00 71.37 N -ATOM 474 H LYS A 30 -12.758 17.252 -1.138 1.00 0.00 H -ATOM 475 HA LYS A 30 -11.458 16.748 -3.630 1.00 0.00 H -ATOM 476 HB3 LYS A 30 -10.698 18.579 -1.317 1.00 0.00 H -ATOM 477 HB2 LYS A 30 -11.829 18.963 -2.582 1.00 0.00 H -ATOM 478 HG3 LYS A 30 -10.011 18.739 -4.303 1.00 0.00 H -ATOM 479 HG2 LYS A 30 -8.866 18.358 -3.047 1.00 0.00 H -ATOM 480 HD3 LYS A 30 -8.547 20.654 -3.566 1.00 0.00 H -ATOM 481 HD2 LYS A 30 -9.272 20.585 -1.984 1.00 0.00 H -ATOM 482 HE3 LYS A 30 -11.535 21.124 -3.028 1.00 0.00 H -ATOM 483 HE2 LYS A 30 -10.749 21.235 -4.593 1.00 0.00 H -ATOM 484 HZ1 LYS A 30 -9.403 23.009 -3.691 1.00 0.00 H -ATOM 485 HZ2 LYS A 30 -11.014 23.350 -3.565 1.00 0.00 H -ATOM 486 HZ3 LYS A 30 -10.163 22.881 -2.234 1.00 0.00 H -ATOM 487 N VAL A 31 -9.337 15.467 -3.129 1.00 67.04 N -ATOM 488 CA VAL A 31 -8.171 14.608 -2.900 1.00 66.90 C -ATOM 489 C VAL A 31 -6.900 15.147 -3.591 1.00 68.56 C -ATOM 490 O VAL A 31 -5.817 14.646 -3.290 1.00 69.13 O -ATOM 491 CB VAL A 31 -8.427 13.148 -3.372 1.00 66.04 C -ATOM 492 CG1 VAL A 31 -9.471 12.440 -2.490 1.00 64.16 C -ATOM 493 CG2 VAL A 31 -8.790 13.023 -4.863 1.00 63.03 C -ATOM 494 H VAL A 31 -9.569 15.657 -4.095 1.00 0.00 H -ATOM 495 HA VAL A 31 -7.933 14.567 -1.837 1.00 0.00 H -ATOM 496 HB VAL A 31 -7.500 12.590 -3.231 1.00 0.00 H -ATOM 497 HG11 VAL A 31 -9.565 11.388 -2.763 1.00 0.00 H -ATOM 498 HG12 VAL A 31 -9.189 12.480 -1.437 1.00 0.00 H -ATOM 499 HG13 VAL A 31 -10.455 12.897 -2.588 1.00 0.00 H -ATOM 500 HG21 VAL A 31 -8.889 11.978 -5.157 1.00 0.00 H -ATOM 501 HG22 VAL A 31 -9.736 13.516 -5.083 1.00 0.00 H -ATOM 502 HG23 VAL A 31 -8.029 13.471 -5.499 1.00 0.00 H -ATOM 503 N GLY A 32 -7.036 16.149 -4.480 1.00 70.38 N -ATOM 504 CA GLY A 32 -5.917 16.737 -5.209 1.00 71.32 C -ATOM 505 C GLY A 32 -6.169 18.223 -5.474 1.00 72.67 C -ATOM 506 O GLY A 32 -7.311 18.669 -5.604 1.00 72.73 O -ATOM 507 H GLY A 32 -7.953 16.523 -4.681 1.00 0.00 H -ATOM 508 HA3 GLY A 32 -5.816 16.235 -6.169 1.00 0.00 H -ATOM 509 HA2 GLY A 32 -4.975 16.616 -4.669 1.00 0.00 H -ATOM 510 N ARG A 33 -5.060 18.963 -5.623 1.00 75.67 N -ATOM 511 CA ARG A 33 -5.005 20.368 -6.011 1.00 78.01 C -ATOM 512 C ARG A 33 -3.622 20.637 -6.625 1.00 78.78 C -ATOM 513 O ARG A 33 -2.615 20.292 -6.006 1.00 79.24 O -ATOM 514 CB ARG A 33 -5.287 21.266 -4.783 1.00 78.92 C -ATOM 515 CG ARG A 33 -5.265 22.779 -5.072 1.00 81.70 C -ATOM 516 CD ARG A 33 -6.534 23.274 -5.778 1.00 85.36 C -ATOM 517 NE ARG A 33 -6.420 24.672 -6.220 1.00 90.22 N -ATOM 518 CZ ARG A 33 -6.261 25.086 -7.490 1.00 92.66 C -ATOM 519 NH1 ARG A 33 -6.196 24.224 -8.511 1.00 92.72 N -ATOM 520 NH2 ARG A 33 -6.174 26.393 -7.760 1.00 94.07 N -ATOM 521 H ARG A 33 -4.156 18.525 -5.508 1.00 0.00 H -ATOM 522 HA ARG A 33 -5.767 20.542 -6.772 1.00 0.00 H -ATOM 523 HB3 ARG A 33 -4.540 21.052 -4.017 1.00 0.00 H -ATOM 524 HB2 ARG A 33 -6.248 21.003 -4.340 1.00 0.00 H -ATOM 525 HG3 ARG A 33 -4.351 23.130 -5.553 1.00 0.00 H -ATOM 526 HG2 ARG A 33 -5.270 23.245 -4.086 1.00 0.00 H -ATOM 527 HD3 ARG A 33 -7.295 23.349 -5.001 1.00 0.00 H -ATOM 528 HD2 ARG A 33 -6.951 22.584 -6.513 1.00 0.00 H -ATOM 529 HE ARG A 33 -6.420 25.368 -5.488 1.00 0.00 H -ATOM 530 HH12 ARG A 33 -6.099 24.584 -9.460 1.00 0.00 H -ATOM 531 HH11 ARG A 33 -6.245 23.227 -8.363 1.00 0.00 H -ATOM 532 HH22 ARG A 33 -6.073 26.691 -8.724 1.00 0.00 H -ATOM 533 HH21 ARG A 33 -6.194 27.085 -7.026 1.00 0.00 H -ATOM 534 N GLY A 34 -3.595 21.258 -7.811 1.00 80.07 N -ATOM 535 CA GLY A 34 -2.351 21.593 -8.499 1.00 81.48 C -ATOM 536 C GLY A 34 -2.660 22.447 -9.732 1.00 82.10 C -ATOM 537 O GLY A 34 -3.765 22.969 -9.886 1.00 82.17 O -ATOM 538 H GLY A 34 -4.456 21.501 -8.283 1.00 0.00 H -ATOM 539 HA3 GLY A 34 -1.839 20.677 -8.801 1.00 0.00 H -ATOM 540 HA2 GLY A 34 -1.686 22.149 -7.836 1.00 0.00 H -ATOM 541 N THR A 35 -1.658 22.584 -10.618 1.00 83.19 N -ATOM 542 CA THR A 35 -1.740 23.316 -11.891 1.00 84.23 C -ATOM 543 C THR A 35 -2.716 22.678 -12.911 1.00 84.16 C -ATOM 544 O THR A 35 -3.216 23.389 -13.782 1.00 84.86 O -ATOM 545 CB THR A 35 -0.341 23.434 -12.557 1.00 84.75 C -ATOM 546 OG1 THR A 35 0.147 22.193 -13.035 1.00 85.92 O -ATOM 547 CG2 THR A 35 0.722 24.069 -11.647 1.00 85.67 C -ATOM 548 H THR A 35 -0.772 22.133 -10.440 1.00 0.00 H -ATOM 549 HA THR A 35 -2.105 24.321 -11.673 1.00 0.00 H -ATOM 550 HB THR A 35 -0.439 24.082 -13.430 1.00 0.00 H -ATOM 551 HG1 THR A 35 1.032 22.329 -13.387 1.00 0.00 H -ATOM 552 HG21 THR A 35 1.661 24.206 -12.182 1.00 0.00 H -ATOM 553 HG22 THR A 35 0.403 25.051 -11.297 1.00 0.00 H -ATOM 554 HG23 THR A 35 0.933 23.453 -10.773 1.00 0.00 H -ATOM 555 N TYR A 36 -3.003 21.375 -12.746 1.00 83.26 N -ATOM 556 CA TYR A 36 -4.023 20.618 -13.472 1.00 82.19 C -ATOM 557 C TYR A 36 -5.472 21.017 -13.110 1.00 81.02 C -ATOM 558 O TYR A 36 -6.373 20.747 -13.904 1.00 81.39 O -ATOM 559 CB TYR A 36 -3.759 19.111 -13.241 1.00 82.47 C -ATOM 560 CG TYR A 36 -3.731 18.641 -11.791 1.00 82.34 C -ATOM 561 CD1 TYR A 36 -4.928 18.454 -11.064 1.00 82.15 C -ATOM 562 CD2 TYR A 36 -2.493 18.379 -11.167 1.00 82.32 C -ATOM 563 CE1 TYR A 36 -4.884 18.024 -9.723 1.00 80.97 C -ATOM 564 CE2 TYR A 36 -2.451 17.927 -9.834 1.00 82.15 C -ATOM 565 CZ TYR A 36 -3.646 17.742 -9.115 1.00 82.28 C -ATOM 566 OH TYR A 36 -3.606 17.275 -7.836 1.00 82.09 O -ATOM 567 H TYR A 36 -2.527 20.866 -12.015 1.00 0.00 H -ATOM 568 HA TYR A 36 -3.890 20.821 -14.536 1.00 0.00 H -ATOM 569 HB3 TYR A 36 -2.801 18.853 -13.697 1.00 0.00 H -ATOM 570 HB2 TYR A 36 -4.486 18.512 -13.782 1.00 0.00 H -ATOM 571 HD1 TYR A 36 -5.884 18.646 -11.528 1.00 0.00 H -ATOM 572 HD2 TYR A 36 -1.570 18.509 -11.712 1.00 0.00 H -ATOM 573 HE1 TYR A 36 -5.799 17.902 -9.165 1.00 0.00 H -ATOM 574 HE2 TYR A 36 -1.499 17.713 -9.369 1.00 0.00 H -ATOM 575 HH TYR A 36 -4.481 17.145 -7.466 1.00 0.00 H -ATOM 576 N GLY A 37 -5.667 21.644 -11.936 1.00 78.94 N -ATOM 577 CA GLY A 37 -6.969 22.038 -11.408 1.00 77.16 C -ATOM 578 C GLY A 37 -7.216 21.316 -10.081 1.00 75.93 C -ATOM 579 O GLY A 37 -6.305 21.175 -9.264 1.00 76.12 O -ATOM 580 H GLY A 37 -4.869 21.842 -11.348 1.00 0.00 H -ATOM 581 HA3 GLY A 37 -7.772 21.848 -12.118 1.00 0.00 H -ATOM 582 HA2 GLY A 37 -6.965 23.111 -11.219 1.00 0.00 H -ATOM 583 N HIE A 38 -8.482 20.941 -9.846 1.00 73.24 N -ATOM 584 CA HIE A 38 -8.993 20.373 -8.598 1.00 70.97 C -ATOM 585 C HIE A 38 -9.547 18.975 -8.897 1.00 67.64 C -ATOM 586 O HIE A 38 -10.450 18.865 -9.725 1.00 67.60 O -ATOM 587 CB HIE A 38 -10.120 21.274 -8.025 1.00 71.68 C -ATOM 588 CG HIE A 38 -9.905 22.769 -8.065 1.00 74.93 C -ATOM 589 ND1 HIE A 38 -9.981 23.515 -9.250 1.00 78.88 N -ATOM 590 CD2 HIE A 38 -9.663 23.633 -7.019 1.00 77.21 C -ATOM 591 CE1 HIE A 38 -9.747 24.767 -8.884 1.00 78.73 C -ATOM 592 NE2 HIE A 38 -9.559 24.898 -7.571 1.00 78.39 N -ATOM 593 H HIE A 38 -9.172 21.077 -10.574 1.00 0.00 H -ATOM 594 HA HIE A 38 -8.194 20.303 -7.858 1.00 0.00 H -ATOM 595 HB3 HIE A 38 -10.315 20.985 -6.992 1.00 0.00 H -ATOM 596 HB2 HIE A 38 -11.054 21.099 -8.556 1.00 0.00 H -ATOM 597 HD2 HIE A 38 -9.553 23.456 -5.961 1.00 0.00 H -ATOM 598 HE1 HIE A 38 -9.716 25.594 -9.579 1.00 0.00 H -ATOM 599 HE2 HIE A 38 -9.374 25.760 -7.080 1.00 0.00 H -ATOM 600 N VAL A 39 -9.029 17.946 -8.209 1.00 63.64 N -ATOM 601 CA VAL A 39 -9.515 16.568 -8.332 1.00 60.60 C -ATOM 602 C VAL A 39 -10.245 16.176 -7.038 1.00 60.62 C -ATOM 603 O VAL A 39 -9.716 16.381 -5.945 1.00 60.14 O -ATOM 604 CB VAL A 39 -8.365 15.559 -8.617 1.00 59.76 C -ATOM 605 CG1 VAL A 39 -8.784 14.073 -8.548 1.00 55.29 C -ATOM 606 CG2 VAL A 39 -7.753 15.821 -10.004 1.00 59.83 C -ATOM 607 H VAL A 39 -8.313 18.109 -7.515 1.00 0.00 H -ATOM 608 HA VAL A 39 -10.219 16.486 -9.159 1.00 0.00 H -ATOM 609 HB VAL A 39 -7.581 15.721 -7.875 1.00 0.00 H -ATOM 610 HG11 VAL A 39 -7.950 13.422 -8.806 1.00 0.00 H -ATOM 611 HG12 VAL A 39 -9.117 13.772 -7.558 1.00 0.00 H -ATOM 612 HG13 VAL A 39 -9.595 13.860 -9.246 1.00 0.00 H -ATOM 613 HG21 VAL A 39 -6.832 15.255 -10.136 1.00 0.00 H -ATOM 614 HG22 VAL A 39 -8.440 15.530 -10.799 1.00 0.00 H -ATOM 615 HG23 VAL A 39 -7.515 16.872 -10.160 1.00 0.00 H -ATOM 616 N TYR A 40 -11.449 15.612 -7.210 1.00 60.15 N -ATOM 617 CA TYR A 40 -12.331 15.155 -6.142 1.00 60.44 C -ATOM 618 C TYR A 40 -12.608 13.662 -6.309 1.00 61.31 C -ATOM 619 O TYR A 40 -12.839 13.210 -7.428 1.00 61.39 O -ATOM 620 CB TYR A 40 -13.675 15.914 -6.212 1.00 60.94 C -ATOM 621 CG TYR A 40 -13.601 17.424 -6.068 1.00 59.07 C -ATOM 622 CD1 TYR A 40 -13.358 18.236 -7.196 1.00 56.26 C -ATOM 623 CD2 TYR A 40 -13.804 18.025 -4.810 1.00 59.81 C -ATOM 624 CE1 TYR A 40 -13.309 19.636 -7.065 1.00 59.00 C -ATOM 625 CE2 TYR A 40 -13.748 19.425 -4.676 1.00 59.97 C -ATOM 626 CZ TYR A 40 -13.497 20.232 -5.802 1.00 60.17 C -ATOM 627 OH TYR A 40 -13.437 21.588 -5.670 1.00 63.33 O -ATOM 628 H TYR A 40 -11.809 15.496 -8.149 1.00 0.00 H -ATOM 629 HA TYR A 40 -11.873 15.308 -5.168 1.00 0.00 H -ATOM 630 HB3 TYR A 40 -14.332 15.536 -5.427 1.00 0.00 H -ATOM 631 HB2 TYR A 40 -14.183 15.695 -7.153 1.00 0.00 H -ATOM 632 HD1 TYR A 40 -13.212 17.790 -8.168 1.00 0.00 H -ATOM 633 HD2 TYR A 40 -14.007 17.414 -3.943 1.00 0.00 H -ATOM 634 HE1 TYR A 40 -13.131 20.247 -7.938 1.00 0.00 H -ATOM 635 HE2 TYR A 40 -13.901 19.875 -3.706 1.00 0.00 H -ATOM 636 HH TYR A 40 -13.339 22.038 -6.513 1.00 0.00 H -ATOM 637 N LYS A 41 -12.677 12.950 -5.174 1.00 61.26 N -ATOM 638 CA LYS A 41 -13.331 11.648 -5.078 1.00 62.97 C -ATOM 639 C LYS A 41 -14.851 11.881 -5.036 1.00 64.22 C -ATOM 640 O LYS A 41 -15.304 12.768 -4.311 1.00 64.72 O -ATOM 641 CB LYS A 41 -12.819 10.923 -3.820 1.00 63.74 C -ATOM 642 CG LYS A 41 -13.343 9.484 -3.666 1.00 67.56 C -ATOM 643 CD LYS A 41 -12.738 8.758 -2.454 1.00 68.71 C -ATOM 644 CE LYS A 41 -13.032 7.254 -2.487 1.00 68.68 C -ATOM 645 NZ LYS A 41 -12.325 6.516 -1.427 1.00 69.07 N -ATOM 646 H LYS A 41 -12.495 13.410 -4.291 1.00 0.00 H -ATOM 647 HA LYS A 41 -13.071 11.050 -5.953 1.00 0.00 H -ATOM 648 HB3 LYS A 41 -13.073 11.507 -2.937 1.00 0.00 H -ATOM 649 HB2 LYS A 41 -11.730 10.890 -3.858 1.00 0.00 H -ATOM 650 HG3 LYS A 41 -13.115 8.928 -4.576 1.00 0.00 H -ATOM 651 HG2 LYS A 41 -14.429 9.482 -3.574 1.00 0.00 H -ATOM 652 HD3 LYS A 41 -13.152 9.183 -1.540 1.00 0.00 H -ATOM 653 HD2 LYS A 41 -11.664 8.934 -2.410 1.00 0.00 H -ATOM 654 HE3 LYS A 41 -12.716 6.842 -3.444 1.00 0.00 H -ATOM 655 HE2 LYS A 41 -14.104 7.075 -2.394 1.00 0.00 H -ATOM 656 HZ1 LYS A 41 -11.328 6.649 -1.523 1.00 0.00 H -ATOM 657 HZ2 LYS A 41 -12.627 6.842 -0.520 1.00 0.00 H -ATOM 658 HZ3 LYS A 41 -12.537 5.532 -1.523 1.00 0.00 H -ATOM 659 N ALA A 42 -15.599 11.105 -5.830 1.00 64.94 N -ATOM 660 CA ALA A 42 -17.027 11.308 -6.036 1.00 65.98 C -ATOM 661 C ALA A 42 -17.781 9.978 -6.059 1.00 67.60 C -ATOM 662 O ALA A 42 -17.255 8.976 -6.544 1.00 66.77 O -ATOM 663 CB ALA A 42 -17.231 12.076 -7.351 1.00 66.59 C -ATOM 664 H ALA A 42 -15.162 10.400 -6.410 1.00 0.00 H -ATOM 665 HA ALA A 42 -17.432 11.902 -5.218 1.00 0.00 H -ATOM 666 HB1 ALA A 42 -18.284 12.309 -7.505 1.00 0.00 H -ATOM 667 HB2 ALA A 42 -16.684 13.019 -7.345 1.00 0.00 H -ATOM 668 HB3 ALA A 42 -16.883 11.502 -8.211 1.00 0.00 H -ATOM 669 N LYS A 43 -19.026 10.028 -5.566 1.00 69.44 N -ATOM 670 CA LYS A 43 -20.006 8.951 -5.651 1.00 71.48 C -ATOM 671 C LYS A 43 -21.218 9.451 -6.441 1.00 73.06 C -ATOM 672 O LYS A 43 -21.586 10.621 -6.338 1.00 72.05 O -ATOM 673 CB LYS A 43 -20.444 8.520 -4.239 1.00 71.64 C -ATOM 674 CG LYS A 43 -19.332 7.832 -3.429 0.00 71.03 C -ATOM 675 CD LYS A 43 -19.836 7.180 -2.130 0.00 71.06 C -ATOM 676 CE LYS A 43 -20.448 8.174 -1.129 0.00 71.06 C -ATOM 677 NZ LYS A 43 -20.886 7.489 0.098 0.00 71.02 N -ATOM 678 H LYS A 43 -19.374 10.904 -5.199 1.00 0.00 H -ATOM 679 HA LYS A 43 -19.586 8.087 -6.171 1.00 0.00 H -ATOM 680 HB3 LYS A 43 -21.273 7.815 -4.332 1.00 0.00 H -ATOM 681 HB2 LYS A 43 -20.835 9.381 -3.695 1.00 0.00 H -ATOM 682 HG3 LYS A 43 -18.547 8.551 -3.194 1.00 0.00 H -ATOM 683 HG2 LYS A 43 -18.861 7.064 -4.045 1.00 0.00 H -ATOM 684 HD3 LYS A 43 -19.005 6.655 -1.659 1.00 0.00 H -ATOM 685 HD2 LYS A 43 -20.570 6.411 -2.378 1.00 0.00 H -ATOM 686 HE3 LYS A 43 -21.313 8.678 -1.559 1.00 0.00 H -ATOM 687 HE2 LYS A 43 -19.721 8.943 -0.866 1.00 0.00 H -ATOM 688 HZ1 LYS A 43 -21.579 6.793 -0.137 1.00 0.00 H -ATOM 689 HZ2 LYS A 43 -20.095 7.039 0.535 1.00 0.00 H -ATOM 690 HZ3 LYS A 43 -21.287 8.162 0.736 1.00 0.00 H -ATOM 691 N ARG A 44 -21.824 8.529 -7.197 1.00 76.97 N -ATOM 692 CA ARG A 44 -23.035 8.734 -7.980 1.00 80.49 C -ATOM 693 C ARG A 44 -24.258 8.862 -7.054 1.00 83.00 C -ATOM 694 O ARG A 44 -24.428 8.027 -6.165 1.00 83.54 O -ATOM 695 CB ARG A 44 -23.145 7.548 -8.956 1.00 81.56 C -ATOM 696 CG ARG A 44 -24.266 7.660 -9.993 1.00 85.86 C -ATOM 697 CD ARG A 44 -24.282 6.433 -10.909 1.00 88.88 C -ATOM 698 NE ARG A 44 -25.135 6.646 -12.080 1.00 94.07 N -ATOM 699 CZ ARG A 44 -25.160 5.871 -13.175 1.00 97.27 C -ATOM 700 NH1 ARG A 44 -24.386 4.780 -13.276 1.00 97.37 N -ATOM 701 NH2 ARG A 44 -25.977 6.203 -14.182 1.00 98.75 N -ATOM 702 H ARG A 44 -21.481 7.576 -7.174 1.00 0.00 H -ATOM 703 HA ARG A 44 -22.917 9.652 -8.558 1.00 0.00 H -ATOM 704 HB3 ARG A 44 -23.263 6.617 -8.398 1.00 0.00 H -ATOM 705 HB2 ARG A 44 -22.199 7.460 -9.493 1.00 0.00 H -ATOM 706 HG3 ARG A 44 -24.217 8.589 -10.564 1.00 0.00 H -ATOM 707 HG2 ARG A 44 -25.205 7.682 -9.443 1.00 0.00 H -ATOM 708 HD3 ARG A 44 -24.751 5.602 -10.380 1.00 0.00 H -ATOM 709 HD2 ARG A 44 -23.271 6.120 -11.173 1.00 0.00 H -ATOM 710 HE ARG A 44 -25.855 7.352 -11.972 1.00 0.00 H -ATOM 711 HH12 ARG A 44 -24.383 4.217 -14.113 1.00 0.00 H -ATOM 712 HH11 ARG A 44 -23.833 4.477 -12.476 1.00 0.00 H -ATOM 713 HH22 ARG A 44 -26.009 5.653 -15.027 1.00 0.00 H -ATOM 714 HH21 ARG A 44 -26.580 7.008 -14.089 1.00 0.00 H -ATOM 715 N LYS A 45 -25.068 9.913 -7.268 1.00 85.33 N -ATOM 716 CA LYS A 45 -26.225 10.244 -6.430 1.00 87.15 C -ATOM 717 C LYS A 45 -27.407 9.268 -6.550 1.00 90.90 C -ATOM 718 O LYS A 45 -28.092 9.063 -5.547 1.00 92.23 O -ATOM 719 CB LYS A 45 -26.642 11.713 -6.652 1.00 85.71 C -ATOM 720 CG LYS A 45 -25.743 12.690 -5.876 1.00 81.53 C -ATOM 721 CD LYS A 45 -26.170 14.160 -6.005 1.00 75.37 C -ATOM 722 CE LYS A 45 -25.511 15.047 -4.939 1.00 71.89 C -ATOM 723 NZ LYS A 45 -25.929 16.452 -5.055 1.00 68.86 N -ATOM 724 H LYS A 45 -24.867 10.553 -8.026 1.00 0.00 H -ATOM 725 HA LYS A 45 -25.885 10.157 -5.396 1.00 0.00 H -ATOM 726 HB3 LYS A 45 -27.661 11.857 -6.291 1.00 0.00 H -ATOM 727 HB2 LYS A 45 -26.663 11.955 -7.716 1.00 0.00 H -ATOM 728 HG3 LYS A 45 -24.712 12.579 -6.208 1.00 0.00 H -ATOM 729 HG2 LYS A 45 -25.752 12.411 -4.821 1.00 0.00 H -ATOM 730 HD3 LYS A 45 -27.255 14.243 -5.942 1.00 0.00 H -ATOM 731 HD2 LYS A 45 -25.888 14.524 -6.994 1.00 0.00 H -ATOM 732 HE3 LYS A 45 -24.429 15.006 -5.026 1.00 0.00 H -ATOM 733 HE2 LYS A 45 -25.765 14.693 -3.940 1.00 0.00 H -ATOM 734 HZ1 LYS A 45 -25.669 16.804 -5.970 1.00 0.00 H -ATOM 735 HZ2 LYS A 45 -26.929 16.524 -4.939 1.00 0.00 H -ATOM 736 HZ3 LYS A 45 -25.463 16.995 -4.341 1.00 0.00 H -ATOM 737 N ASP A 46 -27.600 8.646 -7.728 1.00 93.71 N -ATOM 738 CA ASP A 46 -28.500 7.500 -7.894 1.00 95.91 C -ATOM 739 C ASP A 46 -27.787 6.213 -7.431 1.00 97.60 C -ATOM 740 O ASP A 46 -26.573 6.083 -7.598 1.00 98.72 O -ATOM 741 CB ASP A 46 -29.071 7.323 -9.325 1.00 96.49 C -ATOM 742 CG ASP A 46 -28.069 7.390 -10.481 1.00 98.46 C -ATOM 743 OD1 ASP A 46 -27.974 6.370 -11.198 1.00 99.43 O -ATOM 744 OD2 ASP A 46 -27.455 8.461 -10.675 1.00101.14 O -ATOM 745 H ASP A 46 -27.019 8.871 -8.525 1.00 0.00 H -ATOM 746 HA ASP A 46 -29.362 7.651 -7.241 1.00 0.00 H -ATOM 747 HB3 ASP A 46 -29.843 8.069 -9.515 1.00 0.00 H -ATOM 748 HB2 ASP A 46 -29.601 6.371 -9.390 1.00 0.00 H -ATOM 749 N GLY A 47 -28.572 5.276 -6.876 1.00 98.98 N -ATOM 750 CA GLY A 47 -28.093 4.026 -6.280 1.00 99.78 C -ATOM 751 C GLY A 47 -27.791 2.919 -7.307 1.00100.29 C -ATOM 752 O GLY A 47 -27.803 1.749 -6.926 1.00101.59 O -ATOM 753 H GLY A 47 -29.561 5.459 -6.796 1.00 0.00 H -ATOM 754 HA3 GLY A 47 -28.855 3.667 -5.587 1.00 0.00 H -ATOM 755 HA2 GLY A 47 -27.196 4.213 -5.688 1.00 0.00 H -ATOM 756 N LYS A 48 -27.549 3.257 -8.588 1.00 99.97 N -ATOM 757 CA LYS A 48 -27.271 2.309 -9.672 1.00 99.84 C -ATOM 758 C LYS A 48 -25.932 1.555 -9.525 1.00 99.39 C -ATOM 759 O LYS A 48 -25.860 0.390 -9.916 1.00 99.72 O -ATOM 760 CB LYS A 48 -27.392 3.049 -11.021 1.00100.08 C -ATOM 761 CG LYS A 48 -27.286 2.134 -12.254 0.00 99.81 C -ATOM 762 CD LYS A 48 -27.692 2.844 -13.554 0.00 99.87 C -ATOM 763 CE LYS A 48 -27.625 1.937 -14.792 0.00 99.88 C -ATOM 764 NZ LYS A 48 -28.618 0.850 -14.730 0.00 99.88 N -ATOM 765 H LYS A 48 -27.547 4.235 -8.845 1.00 0.00 H -ATOM 766 HA LYS A 48 -28.061 1.556 -9.640 1.00 0.00 H -ATOM 767 HB3 LYS A 48 -26.646 3.844 -11.086 1.00 0.00 H -ATOM 768 HB2 LYS A 48 -28.363 3.545 -11.047 1.00 0.00 H -ATOM 769 HG3 LYS A 48 -27.913 1.255 -12.099 1.00 0.00 H -ATOM 770 HG2 LYS A 48 -26.263 1.770 -12.355 1.00 0.00 H -ATOM 771 HD3 LYS A 48 -27.040 3.702 -13.708 1.00 0.00 H -ATOM 772 HD2 LYS A 48 -28.699 3.252 -13.454 1.00 0.00 H -ATOM 773 HE3 LYS A 48 -26.627 1.509 -14.897 1.00 0.00 H -ATOM 774 HE2 LYS A 48 -27.816 2.524 -15.691 1.00 0.00 H -ATOM 775 HZ1 LYS A 48 -28.439 0.277 -13.918 1.00 0.00 H -ATOM 776 HZ2 LYS A 48 -29.546 1.245 -14.663 1.00 0.00 H -ATOM 777 HZ3 LYS A 48 -28.554 0.283 -15.563 1.00 0.00 H -ATOM 778 N ASP A 49 -24.919 2.211 -8.936 1.00 98.19 N -ATOM 779 CA ASP A 49 -23.628 1.614 -8.589 1.00 96.77 C -ATOM 780 C ASP A 49 -22.984 2.440 -7.465 1.00 94.79 C -ATOM 781 O ASP A 49 -23.170 3.657 -7.419 1.00 95.24 O -ATOM 782 CB ASP A 49 -22.634 1.415 -9.769 1.00 97.09 C -ATOM 783 CG ASP A 49 -22.316 2.631 -10.655 1.00 98.36 C -ATOM 784 OD1 ASP A 49 -23.236 3.417 -10.967 1.00102.21 O -ATOM 785 OD2 ASP A 49 -21.149 2.698 -11.097 1.00 98.50 O -ATOM 786 H ASP A 49 -25.046 3.171 -8.647 1.00 0.00 H -ATOM 787 HA ASP A 49 -23.838 0.628 -8.168 1.00 0.00 H -ATOM 788 HB3 ASP A 49 -22.999 0.620 -10.421 1.00 0.00 H -ATOM 789 HB2 ASP A 49 -21.691 1.048 -9.359 1.00 0.00 H -ATOM 790 N ASP A 50 -22.218 1.754 -6.601 1.00 92.15 N -ATOM 791 CA ASP A 50 -21.514 2.335 -5.451 1.00 89.96 C -ATOM 792 C ASP A 50 -19.995 2.453 -5.735 1.00 87.43 C -ATOM 793 O ASP A 50 -19.199 2.478 -4.796 1.00 87.03 O -ATOM 794 CB ASP A 50 -21.823 1.517 -4.167 1.00 90.43 C -ATOM 795 CG ASP A 50 -21.586 2.255 -2.840 1.00 91.04 C -ATOM 796 OD1 ASP A 50 -21.779 3.491 -2.806 1.00 93.68 O -ATOM 797 OD2 ASP A 50 -21.309 1.546 -1.848 1.00 88.75 O -ATOM 798 H ASP A 50 -22.114 0.756 -6.717 1.00 0.00 H -ATOM 799 HA ASP A 50 -21.869 3.355 -5.303 1.00 0.00 H -ATOM 800 HB3 ASP A 50 -21.210 0.614 -4.169 1.00 0.00 H -ATOM 801 HB2 ASP A 50 -22.863 1.190 -4.174 1.00 0.00 H -ATOM 802 N LYS A 51 -19.606 2.536 -7.022 1.00 84.60 N -ATOM 803 CA LYS A 51 -18.222 2.738 -7.456 1.00 82.36 C -ATOM 804 C LYS A 51 -17.719 4.156 -7.149 1.00 78.80 C -ATOM 805 O LYS A 51 -18.470 5.118 -7.312 1.00 77.80 O -ATOM 806 CB LYS A 51 -18.108 2.477 -8.971 1.00 83.02 C -ATOM 807 CG LYS A 51 -18.286 1.006 -9.369 0.00 82.35 C -ATOM 808 CD LYS A 51 -18.008 0.788 -10.863 0.00 82.43 C -ATOM 809 CE LYS A 51 -18.151 -0.677 -11.289 0.00 82.44 C -ATOM 810 NZ LYS A 51 -17.818 -0.845 -12.713 0.00 82.42 N -ATOM 811 H LYS A 51 -20.303 2.511 -7.752 1.00 0.00 H -ATOM 812 HA LYS A 51 -17.590 2.020 -6.928 1.00 0.00 H -ATOM 813 HB3 LYS A 51 -17.117 2.791 -9.308 1.00 0.00 H -ATOM 814 HB2 LYS A 51 -18.819 3.100 -9.517 1.00 0.00 H -ATOM 815 HG3 LYS A 51 -19.298 0.678 -9.132 1.00 0.00 H -ATOM 816 HG2 LYS A 51 -17.612 0.383 -8.779 1.00 0.00 H -ATOM 817 HD3 LYS A 51 -17.001 1.138 -11.097 1.00 0.00 H -ATOM 818 HD2 LYS A 51 -18.688 1.407 -11.450 1.00 0.00 H -ATOM 819 HE3 LYS A 51 -19.170 -1.024 -11.118 1.00 0.00 H -ATOM 820 HE2 LYS A 51 -17.488 -1.311 -10.698 1.00 0.00 H -ATOM 821 HZ1 LYS A 51 -16.865 -0.551 -12.873 1.00 0.00 H -ATOM 822 HZ2 LYS A 51 -17.919 -1.816 -12.974 1.00 0.00 H -ATOM 823 HZ3 LYS A 51 -18.440 -0.279 -13.272 1.00 0.00 H -ATOM 824 N ASP A 52 -16.434 4.254 -6.781 1.00 74.59 N -ATOM 825 CA ASP A 52 -15.706 5.520 -6.679 1.00 71.55 C -ATOM 826 C ASP A 52 -15.325 6.034 -8.077 1.00 68.21 C -ATOM 827 O ASP A 52 -14.841 5.263 -8.909 1.00 68.36 O -ATOM 828 CB ASP A 52 -14.451 5.422 -5.779 1.00 71.02 C -ATOM 829 CG ASP A 52 -14.716 4.921 -4.355 1.00 72.78 C -ATOM 830 OD1 ASP A 52 -15.805 5.226 -3.822 1.00 77.74 O -ATOM 831 OD2 ASP A 52 -13.761 4.365 -3.770 1.00 67.24 O -ATOM 832 H ASP A 52 -15.884 3.417 -6.655 1.00 0.00 H -ATOM 833 HA ASP A 52 -16.376 6.253 -6.224 1.00 0.00 H -ATOM 834 HB3 ASP A 52 -13.954 6.391 -5.716 1.00 0.00 H -ATOM 835 HB2 ASP A 52 -13.752 4.725 -6.243 1.00 0.00 H -ATOM 836 N TYR A 53 -15.526 7.343 -8.279 1.00 65.06 N -ATOM 837 CA TYR A 53 -15.183 8.091 -9.485 1.00 62.46 C -ATOM 838 C TYR A 53 -14.271 9.268 -9.114 1.00 60.48 C -ATOM 839 O TYR A 53 -14.293 9.726 -7.972 1.00 58.86 O -ATOM 840 CB TYR A 53 -16.479 8.603 -10.146 1.00 62.72 C -ATOM 841 CG TYR A 53 -17.325 7.518 -10.786 1.00 67.33 C -ATOM 842 CD1 TYR A 53 -18.359 6.892 -10.058 1.00 67.25 C -ATOM 843 CD2 TYR A 53 -17.072 7.125 -12.117 1.00 69.29 C -ATOM 844 CE1 TYR A 53 -19.127 5.871 -10.651 1.00 68.70 C -ATOM 845 CE2 TYR A 53 -17.841 6.107 -12.711 1.00 71.71 C -ATOM 846 CZ TYR A 53 -18.866 5.476 -11.978 1.00 71.69 C -ATOM 847 OH TYR A 53 -19.595 4.481 -12.563 1.00 72.95 O -ATOM 848 H TYR A 53 -15.937 7.894 -7.535 1.00 0.00 H -ATOM 849 HA TYR A 53 -14.645 7.456 -10.192 1.00 0.00 H -ATOM 850 HB3 TYR A 53 -16.220 9.311 -10.931 1.00 0.00 H -ATOM 851 HB2 TYR A 53 -17.083 9.163 -9.430 1.00 0.00 H -ATOM 852 HD1 TYR A 53 -18.559 7.189 -9.038 1.00 0.00 H -ATOM 853 HD2 TYR A 53 -16.282 7.596 -12.684 1.00 0.00 H -ATOM 854 HE1 TYR A 53 -19.911 5.390 -10.084 1.00 0.00 H -ATOM 855 HE2 TYR A 53 -17.634 5.804 -13.727 1.00 0.00 H -ATOM 856 HH TYR A 53 -20.189 4.013 -11.959 1.00 0.00 H -ATOM 857 N ALA A 54 -13.485 9.730 -10.094 1.00 57.89 N -ATOM 858 CA ALA A 54 -12.599 10.882 -9.972 1.00 57.22 C -ATOM 859 C ALA A 54 -13.093 11.997 -10.900 1.00 57.62 C -ATOM 860 O ALA A 54 -13.101 11.815 -12.116 1.00 59.75 O -ATOM 861 CB ALA A 54 -11.167 10.456 -10.310 1.00 56.31 C -ATOM 862 H ALA A 54 -13.529 9.304 -11.012 1.00 0.00 H -ATOM 863 HA ALA A 54 -12.588 11.252 -8.948 1.00 0.00 H -ATOM 864 HB1 ALA A 54 -10.498 11.314 -10.392 1.00 0.00 H -ATOM 865 HB2 ALA A 54 -10.770 9.810 -9.528 1.00 0.00 H -ATOM 866 HB3 ALA A 54 -11.122 9.899 -11.244 1.00 0.00 H -ATOM 867 N LEU A 55 -13.494 13.125 -10.297 1.00 56.70 N -ATOM 868 CA LEU A 55 -13.970 14.323 -10.982 1.00 56.58 C -ATOM 869 C LEU A 55 -12.869 15.386 -10.961 1.00 57.30 C -ATOM 870 O LEU A 55 -12.622 15.982 -9.914 1.00 56.16 O -ATOM 871 CB LEU A 55 -15.253 14.830 -10.282 1.00 57.05 C -ATOM 872 CG LEU A 55 -16.540 14.204 -10.853 1.00 60.95 C -ATOM 873 CD1 LEU A 55 -17.743 14.476 -9.929 1.00 60.03 C -ATOM 874 CD2 LEU A 55 -16.808 14.671 -12.302 1.00 60.08 C -ATOM 875 H LEU A 55 -13.438 13.188 -9.288 1.00 0.00 H -ATOM 876 HA LEU A 55 -14.199 14.098 -12.024 1.00 0.00 H -ATOM 877 HB3 LEU A 55 -15.339 15.914 -10.364 1.00 0.00 H -ATOM 878 HB2 LEU A 55 -15.178 14.631 -9.211 1.00 0.00 H -ATOM 879 HG LEU A 55 -16.401 13.122 -10.873 1.00 0.00 H -ATOM 880 HD11 LEU A 55 -18.201 13.536 -9.627 1.00 0.00 H -ATOM 881 HD12 LEU A 55 -17.458 15.003 -9.019 1.00 0.00 H -ATOM 882 HD13 LEU A 55 -18.518 15.071 -10.408 1.00 0.00 H -ATOM 883 HD21 LEU A 55 -17.871 14.744 -12.527 1.00 0.00 H -ATOM 884 HD22 LEU A 55 -16.362 15.644 -12.505 1.00 0.00 H -ATOM 885 HD23 LEU A 55 -16.385 13.970 -13.021 1.00 0.00 H -ATOM 886 N LYS A 56 -12.248 15.604 -12.129 1.00 57.59 N -ATOM 887 CA LYS A 56 -11.262 16.652 -12.368 1.00 58.34 C -ATOM 888 C LYS A 56 -11.968 17.897 -12.923 1.00 58.71 C -ATOM 889 O LYS A 56 -12.316 17.911 -14.102 1.00 56.90 O -ATOM 890 CB LYS A 56 -10.191 16.122 -13.349 1.00 59.12 C -ATOM 891 CG LYS A 56 -9.107 17.152 -13.730 1.00 60.47 C -ATOM 892 CD LYS A 56 -8.114 16.622 -14.774 1.00 62.30 C -ATOM 893 CE LYS A 56 -7.010 17.645 -15.068 1.00 65.70 C -ATOM 894 NZ LYS A 56 -5.936 17.077 -15.900 1.00 65.73 N -ATOM 895 H LYS A 56 -12.522 15.066 -12.942 1.00 0.00 H -ATOM 896 HA LYS A 56 -10.756 16.908 -11.437 1.00 0.00 H -ATOM 897 HB3 LYS A 56 -10.684 15.783 -14.258 1.00 0.00 H -ATOM 898 HB2 LYS A 56 -9.713 15.240 -12.921 1.00 0.00 H -ATOM 899 HG3 LYS A 56 -8.570 17.448 -12.828 1.00 0.00 H -ATOM 900 HG2 LYS A 56 -9.555 18.063 -14.128 1.00 0.00 H -ATOM 901 HD3 LYS A 56 -8.646 16.387 -15.697 1.00 0.00 H -ATOM 902 HD2 LYS A 56 -7.681 15.685 -14.426 1.00 0.00 H -ATOM 903 HE3 LYS A 56 -6.578 17.983 -14.128 1.00 0.00 H -ATOM 904 HE2 LYS A 56 -7.424 18.524 -15.566 1.00 0.00 H -ATOM 905 HZ1 LYS A 56 -6.318 16.796 -16.800 1.00 0.00 H -ATOM 906 HZ2 LYS A 56 -5.218 17.770 -16.057 1.00 0.00 H -ATOM 907 HZ3 LYS A 56 -5.528 16.275 -15.442 1.00 0.00 H -ATOM 908 N GLN A 57 -12.099 18.940 -12.090 1.00 58.77 N -ATOM 909 CA GLN A 57 -12.384 20.300 -12.541 1.00 60.35 C -ATOM 910 C GLN A 57 -11.086 20.902 -13.105 1.00 61.07 C -ATOM 911 O GLN A 57 -10.116 21.017 -12.358 1.00 60.36 O -ATOM 912 CB GLN A 57 -12.928 21.128 -11.359 1.00 60.87 C -ATOM 913 CG GLN A 57 -13.275 22.584 -11.728 1.00 64.55 C -ATOM 914 CD GLN A 57 -13.903 23.352 -10.565 1.00 67.97 C -ATOM 915 OE1 GLN A 57 -15.045 23.794 -10.656 1.00 71.42 O -ATOM 916 NE2 GLN A 57 -13.152 23.552 -9.481 1.00 68.26 N -ATOM 917 H GLN A 57 -11.776 18.851 -11.135 1.00 0.00 H -ATOM 918 HA GLN A 57 -13.148 20.272 -13.319 1.00 0.00 H -ATOM 919 HB3 GLN A 57 -12.202 21.120 -10.547 1.00 0.00 H -ATOM 920 HB2 GLN A 57 -13.817 20.638 -10.968 1.00 0.00 H -ATOM 921 HG3 GLN A 57 -13.969 22.592 -12.570 1.00 0.00 H -ATOM 922 HG2 GLN A 57 -12.387 23.127 -12.052 1.00 0.00 H -ATOM 923 HE22 GLN A 57 -13.527 24.073 -8.702 1.00 0.00 H -ATOM 924 HE21 GLN A 57 -12.198 23.217 -9.447 1.00 0.00 H -ATOM 925 N ILE A 58 -11.091 21.267 -14.397 1.00 63.18 N -ATOM 926 CA ILE A 58 -9.944 21.867 -15.087 1.00 65.00 C -ATOM 927 C ILE A 58 -9.691 23.312 -14.592 1.00 67.34 C -ATOM 928 O ILE A 58 -10.649 24.037 -14.313 1.00 66.89 O -ATOM 929 CB ILE A 58 -10.147 21.852 -16.637 1.00 65.02 C -ATOM 930 CG1 ILE A 58 -10.253 20.400 -17.168 1.00 64.91 C -ATOM 931 CG2 ILE A 58 -9.055 22.618 -17.422 1.00 68.02 C -ATOM 932 CD1 ILE A 58 -10.587 20.293 -18.667 1.00 61.37 C -ATOM 933 H ILE A 58 -11.934 21.151 -14.946 1.00 0.00 H -ATOM 934 HA ILE A 58 -9.063 21.266 -14.852 1.00 0.00 H -ATOM 935 HB ILE A 58 -11.100 22.338 -16.852 1.00 0.00 H -ATOM 936 HG13 ILE A 58 -11.012 19.848 -16.612 1.00 0.00 H -ATOM 937 HG12 ILE A 58 -9.312 19.880 -16.980 1.00 0.00 H -ATOM 938 HG21 ILE A 58 -9.168 22.504 -18.498 1.00 0.00 H -ATOM 939 HG22 ILE A 58 -9.095 23.689 -17.236 1.00 0.00 H -ATOM 940 HG23 ILE A 58 -8.058 22.262 -17.162 1.00 0.00 H -ATOM 941 HD11 ILE A 58 -11.251 19.452 -18.863 1.00 0.00 H -ATOM 942 HD12 ILE A 58 -11.081 21.189 -19.042 1.00 0.00 H -ATOM 943 HD13 ILE A 58 -9.685 20.138 -19.259 1.00 0.00 H -ATOM 944 N GLU A 59 -8.405 23.692 -14.487 1.00 70.15 N -ATOM 945 CA GLU A 59 -7.948 25.016 -14.052 1.00 71.83 C -ATOM 946 C GLU A 59 -8.341 26.129 -15.048 1.00 71.47 C -ATOM 947 O GLU A 59 -8.240 25.927 -16.259 1.00 70.79 O -ATOM 948 CB GLU A 59 -6.418 24.952 -13.822 1.00 73.16 C -ATOM 949 CG GLU A 59 -5.764 26.214 -13.216 1.00 76.56 C -ATOM 950 CD GLU A 59 -6.324 26.588 -11.841 1.00 79.12 C -ATOM 951 OE1 GLU A 59 -6.264 25.728 -10.935 1.00 81.59 O -ATOM 952 OE2 GLU A 59 -6.820 27.728 -11.719 1.00 81.76 O -ATOM 953 H GLU A 59 -7.676 23.038 -14.735 1.00 0.00 H -ATOM 954 HA GLU A 59 -8.439 25.217 -13.097 1.00 0.00 H -ATOM 955 HB3 GLU A 59 -5.923 24.733 -14.770 1.00 0.00 H -ATOM 956 HB2 GLU A 59 -6.181 24.103 -13.184 1.00 0.00 H -ATOM 957 HG3 GLU A 59 -5.864 27.061 -13.896 1.00 0.00 H -ATOM 958 HG2 GLU A 59 -4.692 26.044 -13.105 1.00 0.00 H -ATOM 959 N GLY A 60 -8.773 27.285 -14.515 1.00 72.71 N -ATOM 960 CA GLY A 60 -9.251 28.428 -15.300 1.00 73.44 C -ATOM 961 C GLY A 60 -10.694 28.219 -15.796 1.00 73.84 C -ATOM 962 O GLY A 60 -11.341 27.223 -15.471 1.00 74.36 O -ATOM 963 H GLY A 60 -8.764 27.394 -13.511 1.00 0.00 H -ATOM 964 HA3 GLY A 60 -8.589 28.612 -16.148 1.00 0.00 H -ATOM 965 HA2 GLY A 60 -9.218 29.318 -14.671 1.00 0.00 H -ATOM 966 N THR A 61 -11.200 29.190 -16.572 1.00 74.35 N -ATOM 967 CA THR A 61 -12.559 29.213 -17.127 1.00 74.06 C -ATOM 968 C THR A 61 -12.517 29.198 -18.668 1.00 73.22 C -ATOM 969 O THR A 61 -11.495 29.528 -19.272 1.00 72.49 O -ATOM 970 CB THR A 61 -13.318 30.496 -16.683 1.00 74.45 C -ATOM 971 OG1 THR A 61 -12.746 31.682 -17.210 1.00 76.35 O -ATOM 972 CG2 THR A 61 -13.436 30.637 -15.158 1.00 75.14 C -ATOM 973 H THR A 61 -10.626 29.985 -16.814 1.00 0.00 H -ATOM 974 HA THR A 61 -13.128 28.340 -16.799 1.00 0.00 H -ATOM 975 HB THR A 61 -14.336 30.445 -17.072 1.00 0.00 H -ATOM 976 HG1 THR A 61 -12.780 31.643 -18.169 1.00 0.00 H -ATOM 977 HG21 THR A 61 -14.026 31.514 -14.891 1.00 0.00 H -ATOM 978 HG22 THR A 61 -13.932 29.767 -14.727 1.00 0.00 H -ATOM 979 HG23 THR A 61 -12.460 30.738 -14.683 1.00 0.00 H -ATOM 980 N GLY A 62 -13.657 28.816 -19.268 1.00 71.96 N -ATOM 981 CA GLY A 62 -13.825 28.632 -20.706 1.00 71.53 C -ATOM 982 C GLY A 62 -13.195 27.300 -21.133 1.00 71.34 C -ATOM 983 O GLY A 62 -13.094 26.364 -20.337 1.00 72.15 O -ATOM 984 H GLY A 62 -14.434 28.521 -18.690 1.00 0.00 H -ATOM 985 HA3 GLY A 62 -13.384 29.466 -21.255 1.00 0.00 H -ATOM 986 HA2 GLY A 62 -14.890 28.612 -20.938 1.00 0.00 H -ATOM 987 N ILE A 63 -12.788 27.228 -22.408 1.00 70.55 N -ATOM 988 CA ILE A 63 -12.042 26.104 -22.965 1.00 70.70 C -ATOM 989 C ILE A 63 -10.737 26.686 -23.536 1.00 69.49 C -ATOM 990 O ILE A 63 -10.722 27.209 -24.652 1.00 68.49 O -ATOM 991 CB ILE A 63 -12.830 25.347 -24.081 1.00 71.23 C -ATOM 992 CG1 ILE A 63 -14.215 24.864 -23.582 1.00 73.27 C -ATOM 993 CG2 ILE A 63 -12.027 24.152 -24.645 1.00 74.23 C -ATOM 994 CD1 ILE A 63 -15.110 24.276 -24.684 1.00 77.18 C -ATOM 995 H ILE A 63 -12.907 28.021 -23.020 1.00 0.00 H -ATOM 996 HA ILE A 63 -11.779 25.380 -22.191 1.00 0.00 H -ATOM 997 HB ILE A 63 -13.013 26.040 -24.903 1.00 0.00 H -ATOM 998 HG13 ILE A 63 -14.763 25.683 -23.119 1.00 0.00 H -ATOM 999 HG12 ILE A 63 -14.076 24.119 -22.797 1.00 0.00 H -ATOM 1000 HG21 ILE A 63 -12.563 23.644 -25.445 1.00 0.00 H -ATOM 1001 HG22 ILE A 63 -11.073 24.464 -25.064 1.00 0.00 H -ATOM 1002 HG23 ILE A 63 -11.818 23.414 -23.869 1.00 0.00 H -ATOM 1003 HD11 ILE A 63 -16.164 24.417 -24.445 1.00 0.00 H -ATOM 1004 HD12 ILE A 63 -14.925 24.744 -25.651 1.00 0.00 H -ATOM 1005 HD13 ILE A 63 -14.941 23.204 -24.792 1.00 0.00 H -ATOM 1006 N SER A 64 -9.666 26.598 -22.731 1.00 68.87 N -ATOM 1007 CA SER A 64 -8.294 26.956 -23.100 1.00 67.43 C -ATOM 1008 C SER A 64 -7.693 25.975 -24.129 1.00 68.18 C -ATOM 1009 O SER A 64 -8.291 24.938 -24.411 1.00 68.28 O -ATOM 1010 CB SER A 64 -7.460 27.032 -21.802 1.00 66.40 C -ATOM 1011 OG SER A 64 -7.258 25.755 -21.230 1.00 64.01 O -ATOM 1012 H SER A 64 -9.768 26.172 -21.821 1.00 0.00 H -ATOM 1013 HA SER A 64 -8.316 27.949 -23.554 1.00 0.00 H -ATOM 1014 HB3 SER A 64 -7.944 27.679 -21.068 1.00 0.00 H -ATOM 1015 HB2 SER A 64 -6.483 27.472 -22.006 1.00 0.00 H -ATOM 1016 HG SER A 64 -6.676 25.840 -20.469 1.00 0.00 H -ATOM 1017 N MET A 65 -6.500 26.304 -24.656 1.00 67.44 N -ATOM 1018 CA MET A 65 -5.754 25.440 -25.579 1.00 68.17 C -ATOM 1019 C MET A 65 -5.310 24.107 -24.934 1.00 66.44 C -ATOM 1020 O MET A 65 -5.305 23.085 -25.621 1.00 67.20 O -ATOM 1021 CB MET A 65 -4.585 26.244 -26.193 1.00 68.84 C -ATOM 1022 CG MET A 65 -3.904 25.588 -27.412 1.00 71.36 C -ATOM 1023 SD MET A 65 -2.514 24.468 -27.083 1.00 78.92 S -ATOM 1024 CE MET A 65 -1.224 25.657 -26.634 1.00 67.97 C -ATOM 1025 H MET A 65 -6.055 27.171 -24.393 1.00 0.00 H -ATOM 1026 HA MET A 65 -6.440 25.190 -26.391 1.00 0.00 H -ATOM 1027 HB3 MET A 65 -3.843 26.448 -25.420 1.00 0.00 H -ATOM 1028 HB2 MET A 65 -4.953 27.223 -26.504 1.00 0.00 H -ATOM 1029 HG3 MET A 65 -3.533 26.371 -28.074 1.00 0.00 H -ATOM 1030 HG2 MET A 65 -4.644 25.040 -27.995 1.00 0.00 H -ATOM 1031 HE1 MET A 65 -0.283 25.139 -26.447 1.00 0.00 H -ATOM 1032 HE2 MET A 65 -1.069 26.370 -27.444 1.00 0.00 H -ATOM 1033 HE3 MET A 65 -1.497 26.205 -25.732 1.00 0.00 H -ATOM 1034 N SER A 66 -5.009 24.136 -23.623 1.00 64.87 N -ATOM 1035 CA SER A 66 -4.713 22.958 -22.805 1.00 64.65 C -ATOM 1036 C SER A 66 -5.948 22.094 -22.503 1.00 62.96 C -ATOM 1037 O SER A 66 -5.830 20.871 -22.560 1.00 63.59 O -ATOM 1038 CB SER A 66 -3.931 23.382 -21.543 1.00 65.72 C -ATOM 1039 OG SER A 66 -4.720 24.111 -20.624 1.00 70.00 O -ATOM 1040 H SER A 66 -5.060 25.011 -23.121 1.00 0.00 H -ATOM 1041 HA SER A 66 -4.053 22.321 -23.388 1.00 0.00 H -ATOM 1042 HB3 SER A 66 -3.063 23.983 -21.814 1.00 0.00 H -ATOM 1043 HB2 SER A 66 -3.548 22.498 -21.032 1.00 0.00 H -ATOM 1044 HG SER A 66 -4.197 24.279 -19.836 1.00 0.00 H -ATOM 1045 N ALA A 67 -7.106 22.728 -22.240 1.00 61.15 N -ATOM 1046 CA ALA A 67 -8.391 22.054 -22.037 1.00 59.25 C -ATOM 1047 C ALA A 67 -8.921 21.399 -23.324 1.00 57.20 C -ATOM 1048 O ALA A 67 -9.427 20.281 -23.260 1.00 55.09 O -ATOM 1049 CB ALA A 67 -9.415 23.058 -21.486 1.00 58.63 C -ATOM 1050 H ALA A 67 -7.118 23.738 -22.190 1.00 0.00 H -ATOM 1051 HA ALA A 67 -8.246 21.272 -21.290 1.00 0.00 H -ATOM 1052 HB1 ALA A 67 -10.350 22.563 -21.221 1.00 0.00 H -ATOM 1053 HB2 ALA A 67 -9.040 23.553 -20.590 1.00 0.00 H -ATOM 1054 HB3 ALA A 67 -9.647 23.834 -22.215 1.00 0.00 H -ATOM 1055 N CYS A 68 -8.761 22.099 -24.462 1.00 56.46 N -ATOM 1056 CA CYS A 68 -9.136 21.664 -25.806 1.00 55.68 C -ATOM 1057 C CYS A 68 -8.376 20.398 -26.234 1.00 55.63 C -ATOM 1058 O CYS A 68 -9.017 19.421 -26.617 1.00 55.82 O -ATOM 1059 CB CYS A 68 -8.969 22.808 -26.833 1.00 55.01 C -ATOM 1060 SG CYS A 68 -9.529 22.346 -28.500 1.00 52.99 S -ATOM 1061 H CYS A 68 -8.353 23.025 -24.404 1.00 0.00 H -ATOM 1062 HA CYS A 68 -10.198 21.411 -25.766 1.00 0.00 H -ATOM 1063 HB3 CYS A 68 -7.928 23.125 -26.889 1.00 0.00 H -ATOM 1064 HB2 CYS A 68 -9.542 23.682 -26.526 1.00 0.00 H -ATOM 1065 HG CYS A 68 -8.578 21.434 -28.722 1.00 0.00 H -ATOM 1066 N ARG A 69 -7.034 20.435 -26.134 1.00 56.08 N -ATOM 1067 CA ARG A 69 -6.151 19.315 -26.468 1.00 57.07 C -ATOM 1068 C ARG A 69 -6.272 18.123 -25.505 1.00 55.68 C -ATOM 1069 O ARG A 69 -6.108 16.993 -25.963 1.00 53.46 O -ATOM 1070 CB ARG A 69 -4.693 19.804 -26.552 1.00 57.66 C -ATOM 1071 CG ARG A 69 -4.413 20.636 -27.817 1.00 60.28 C -ATOM 1072 CD ARG A 69 -2.932 21.004 -27.989 1.00 61.86 C -ATOM 1073 NE ARG A 69 -2.090 19.822 -28.222 1.00 64.64 N -ATOM 1074 CZ ARG A 69 -1.890 19.192 -29.390 1.00 68.11 C -ATOM 1075 NH1 ARG A 69 -2.429 19.647 -30.529 1.00 69.99 N -ATOM 1076 NH2 ARG A 69 -1.137 18.085 -29.410 1.00 69.14 N -ATOM 1077 H ARG A 69 -6.581 21.276 -25.804 1.00 0.00 H -ATOM 1078 HA ARG A 69 -6.446 18.956 -27.455 1.00 0.00 H -ATOM 1079 HB3 ARG A 69 -4.030 18.937 -26.564 1.00 0.00 H -ATOM 1080 HB2 ARG A 69 -4.433 20.368 -25.655 1.00 0.00 H -ATOM 1081 HG3 ARG A 69 -5.043 21.522 -27.894 1.00 0.00 H -ATOM 1082 HG2 ARG A 69 -4.690 20.002 -28.660 1.00 0.00 H -ATOM 1083 HD3 ARG A 69 -2.582 21.368 -27.024 1.00 0.00 H -ATOM 1084 HD2 ARG A 69 -2.764 21.818 -28.694 1.00 0.00 H -ATOM 1085 HE ARG A 69 -1.712 19.403 -27.379 1.00 0.00 H -ATOM 1086 HH12 ARG A 69 -2.277 19.164 -31.402 1.00 0.00 H -ATOM 1087 HH11 ARG A 69 -2.996 20.483 -30.517 1.00 0.00 H -ATOM 1088 HH22 ARG A 69 -0.974 17.592 -30.277 1.00 0.00 H -ATOM 1089 HH21 ARG A 69 -0.735 17.726 -28.557 1.00 0.00 H -ATOM 1090 N GLU A 70 -6.580 18.378 -24.219 1.00 56.21 N -ATOM 1091 CA GLU A 70 -6.848 17.332 -23.232 1.00 55.67 C -ATOM 1092 C GLU A 70 -8.118 16.536 -23.559 1.00 54.39 C -ATOM 1093 O GLU A 70 -8.039 15.313 -23.654 1.00 54.06 O -ATOM 1094 CB GLU A 70 -6.827 17.899 -21.793 1.00 56.14 C -ATOM 1095 CG GLU A 70 -7.229 16.868 -20.715 1.00 60.24 C -ATOM 1096 CD GLU A 70 -6.990 17.306 -19.271 1.00 65.32 C -ATOM 1097 OE1 GLU A 70 -6.853 18.525 -19.025 1.00 69.39 O -ATOM 1098 OE2 GLU A 70 -6.955 16.393 -18.417 1.00 65.01 O -ATOM 1099 H GLU A 70 -6.685 19.332 -23.901 1.00 0.00 H -ATOM 1100 HA GLU A 70 -6.028 16.619 -23.303 1.00 0.00 H -ATOM 1101 HB3 GLU A 70 -7.489 18.764 -21.728 1.00 0.00 H -ATOM 1102 HB2 GLU A 70 -5.824 18.271 -21.579 1.00 0.00 H -ATOM 1103 HG3 GLU A 70 -6.680 15.944 -20.880 1.00 0.00 H -ATOM 1104 HG2 GLU A 70 -8.287 16.623 -20.804 1.00 0.00 H -ATOM 1105 N ILE A 71 -9.238 17.248 -23.765 1.00 53.50 N -ATOM 1106 CA ILE A 71 -10.530 16.677 -24.152 1.00 53.29 C -ATOM 1107 C ILE A 71 -10.465 15.935 -25.502 1.00 52.39 C -ATOM 1108 O ILE A 71 -10.981 14.824 -25.585 1.00 51.69 O -ATOM 1109 CB ILE A 71 -11.646 17.767 -24.195 1.00 53.74 C -ATOM 1110 CG1 ILE A 71 -11.961 18.289 -22.773 1.00 53.27 C -ATOM 1111 CG2 ILE A 71 -12.965 17.341 -24.887 1.00 53.91 C -ATOM 1112 CD1 ILE A 71 -12.649 19.665 -22.753 1.00 47.24 C -ATOM 1113 H ILE A 71 -9.212 18.255 -23.668 1.00 0.00 H -ATOM 1114 HA ILE A 71 -10.799 15.944 -23.388 1.00 0.00 H -ATOM 1115 HB ILE A 71 -11.245 18.607 -24.766 1.00 0.00 H -ATOM 1116 HG13 ILE A 71 -11.048 18.362 -22.182 1.00 0.00 H -ATOM 1117 HG12 ILE A 71 -12.584 17.562 -22.251 1.00 0.00 H -ATOM 1118 HG21 ILE A 71 -13.724 18.119 -24.808 1.00 0.00 H -ATOM 1119 HG22 ILE A 71 -12.833 17.150 -25.951 1.00 0.00 H -ATOM 1120 HG23 ILE A 71 -13.373 16.438 -24.431 1.00 0.00 H -ATOM 1121 HD11 ILE A 71 -12.101 20.360 -22.116 1.00 0.00 H -ATOM 1122 HD12 ILE A 71 -12.706 20.116 -23.744 1.00 0.00 H -ATOM 1123 HD13 ILE A 71 -13.665 19.589 -22.365 1.00 0.00 H -ATOM 1124 N ALA A 72 -9.806 16.544 -26.505 1.00 51.35 N -ATOM 1125 CA ALA A 72 -9.658 16.005 -27.858 1.00 50.62 C -ATOM 1126 C ALA A 72 -8.895 14.674 -27.922 1.00 50.08 C -ATOM 1127 O ALA A 72 -9.362 13.766 -28.607 1.00 48.53 O -ATOM 1128 CB ALA A 72 -8.993 17.051 -28.765 1.00 50.29 C -ATOM 1129 H ALA A 72 -9.407 17.461 -26.350 1.00 0.00 H -ATOM 1130 HA ALA A 72 -10.664 15.825 -28.242 1.00 0.00 H -ATOM 1131 HB1 ALA A 72 -8.865 16.671 -29.780 1.00 0.00 H -ATOM 1132 HB2 ALA A 72 -9.601 17.953 -28.833 1.00 0.00 H -ATOM 1133 HB3 ALA A 72 -8.009 17.337 -28.392 1.00 0.00 H -ATOM 1134 N LEU A 73 -7.760 14.571 -27.210 1.00 49.60 N -ATOM 1135 CA LEU A 73 -6.928 13.366 -27.205 1.00 51.20 C -ATOM 1136 C LEU A 73 -7.482 12.266 -26.284 1.00 51.55 C -ATOM 1137 O LEU A 73 -7.461 11.108 -26.695 1.00 50.96 O -ATOM 1138 CB LEU A 73 -5.461 13.726 -26.885 1.00 51.65 C -ATOM 1139 CG LEU A 73 -4.746 14.471 -28.038 1.00 54.33 C -ATOM 1140 CD1 LEU A 73 -3.401 15.058 -27.577 1.00 52.59 C -ATOM 1141 CD2 LEU A 73 -4.561 13.576 -29.283 1.00 54.25 C -ATOM 1142 H LEU A 73 -7.431 15.354 -26.660 1.00 0.00 H -ATOM 1143 HA LEU A 73 -6.952 12.942 -28.211 1.00 0.00 H -ATOM 1144 HB3 LEU A 73 -4.894 12.823 -26.654 1.00 0.00 H -ATOM 1145 HB2 LEU A 73 -5.436 14.332 -25.978 1.00 0.00 H -ATOM 1146 HG LEU A 73 -5.366 15.319 -28.333 1.00 0.00 H -ATOM 1147 HD11 LEU A 73 -2.745 15.287 -28.417 1.00 0.00 H -ATOM 1148 HD12 LEU A 73 -3.555 15.988 -27.030 1.00 0.00 H -ATOM 1149 HD13 LEU A 73 -2.871 14.361 -26.929 1.00 0.00 H -ATOM 1150 HD21 LEU A 73 -3.530 13.555 -29.636 1.00 0.00 H -ATOM 1151 HD22 LEU A 73 -4.842 12.540 -29.091 1.00 0.00 H -ATOM 1152 HD23 LEU A 73 -5.178 13.931 -30.109 1.00 0.00 H -ATOM 1153 N LEU A 74 -8.024 12.622 -25.104 1.00 53.45 N -ATOM 1154 CA LEU A 74 -8.687 11.670 -24.199 1.00 53.84 C -ATOM 1155 C LEU A 74 -9.971 11.047 -24.779 1.00 54.62 C -ATOM 1156 O LEU A 74 -10.323 9.942 -24.372 1.00 54.54 O -ATOM 1157 CB LEU A 74 -9.014 12.344 -22.851 1.00 53.36 C -ATOM 1158 CG LEU A 74 -7.813 12.543 -21.905 1.00 55.09 C -ATOM 1159 CD1 LEU A 74 -8.225 13.422 -20.713 1.00 51.81 C -ATOM 1160 CD2 LEU A 74 -7.212 11.207 -21.419 1.00 54.34 C -ATOM 1161 H LEU A 74 -8.021 13.591 -24.814 1.00 0.00 H -ATOM 1162 HA LEU A 74 -7.994 10.845 -24.024 1.00 0.00 H -ATOM 1163 HB3 LEU A 74 -9.741 11.741 -22.313 1.00 0.00 H -ATOM 1164 HB2 LEU A 74 -9.518 13.293 -23.041 1.00 0.00 H -ATOM 1165 HG LEU A 74 -7.042 13.086 -22.451 1.00 0.00 H -ATOM 1166 HD11 LEU A 74 -7.352 13.806 -20.186 1.00 0.00 H -ATOM 1167 HD12 LEU A 74 -8.823 14.277 -21.031 1.00 0.00 H -ATOM 1168 HD13 LEU A 74 -8.824 12.858 -20.001 1.00 0.00 H -ATOM 1169 HD21 LEU A 74 -7.056 11.195 -20.339 1.00 0.00 H -ATOM 1170 HD22 LEU A 74 -7.854 10.358 -21.655 1.00 0.00 H -ATOM 1171 HD23 LEU A 74 -6.245 11.020 -21.885 1.00 0.00 H -ATOM 1172 N ARG A 75 -10.637 11.741 -25.717 1.00 54.95 N -ATOM 1173 CA ARG A 75 -11.821 11.245 -26.423 1.00 53.79 C -ATOM 1174 C ARG A 75 -11.507 10.100 -27.410 1.00 52.54 C -ATOM 1175 O ARG A 75 -12.409 9.310 -27.694 1.00 54.07 O -ATOM 1176 CB ARG A 75 -12.521 12.447 -27.099 1.00 54.33 C -ATOM 1177 CG ARG A 75 -13.849 12.156 -27.819 1.00 55.95 C -ATOM 1178 CD ARG A 75 -14.996 11.831 -26.848 1.00 57.44 C -ATOM 1179 NE ARG A 75 -16.210 11.392 -27.545 1.00 54.94 N -ATOM 1180 CZ ARG A 75 -16.412 10.169 -28.064 1.00 57.54 C -ATOM 1181 NH1 ARG A 75 -15.473 9.214 -28.004 1.00 61.21 N -ATOM 1182 NH2 ARG A 75 -17.577 9.893 -28.661 1.00 59.42 N -ATOM 1183 H ARG A 75 -10.309 12.658 -25.987 1.00 0.00 H -ATOM 1184 HA ARG A 75 -12.494 10.840 -25.666 1.00 0.00 H -ATOM 1185 HB3 ARG A 75 -11.832 12.902 -27.812 1.00 0.00 H -ATOM 1186 HB2 ARG A 75 -12.723 13.206 -26.345 1.00 0.00 H -ATOM 1187 HG3 ARG A 75 -13.763 11.434 -28.632 1.00 0.00 H -ATOM 1188 HG2 ARG A 75 -14.110 13.098 -28.304 1.00 0.00 H -ATOM 1189 HD3 ARG A 75 -15.305 12.775 -26.399 1.00 0.00 H -ATOM 1190 HD2 ARG A 75 -14.713 11.186 -26.017 1.00 0.00 H -ATOM 1191 HE ARG A 75 -16.926 12.094 -27.668 1.00 0.00 H -ATOM 1192 HH12 ARG A 75 -15.650 8.310 -28.424 1.00 0.00 H -ATOM 1193 HH11 ARG A 75 -14.562 9.405 -27.607 1.00 0.00 H -ATOM 1194 HH22 ARG A 75 -17.723 8.978 -29.069 1.00 0.00 H -ATOM 1195 HH21 ARG A 75 -18.304 10.589 -28.726 1.00 0.00 H -ATOM 1196 N GLU A 76 -10.252 10.020 -27.890 1.00 51.56 N -ATOM 1197 CA GLU A 76 -9.794 9.048 -28.885 1.00 50.86 C -ATOM 1198 C GLU A 76 -8.986 7.891 -28.274 1.00 50.64 C -ATOM 1199 O GLU A 76 -9.125 6.765 -28.755 1.00 49.56 O -ATOM 1200 CB GLU A 76 -8.946 9.773 -29.956 1.00 49.03 C -ATOM 1201 CG GLU A 76 -9.657 10.932 -30.687 1.00 51.13 C -ATOM 1202 CD GLU A 76 -10.960 10.532 -31.380 1.00 51.32 C -ATOM 1203 OE1 GLU A 76 -10.928 9.532 -32.130 1.00 51.13 O -ATOM 1204 OE2 GLU A 76 -11.967 11.237 -31.145 1.00 54.43 O -ATOM 1205 H GLU A 76 -9.567 10.701 -27.591 1.00 0.00 H -ATOM 1206 HA GLU A 76 -10.657 8.598 -29.380 1.00 0.00 H -ATOM 1207 HB3 GLU A 76 -8.597 9.049 -30.693 1.00 0.00 H -ATOM 1208 HB2 GLU A 76 -8.042 10.171 -29.492 1.00 0.00 H -ATOM 1209 HG3 GLU A 76 -8.989 11.358 -31.437 1.00 0.00 H -ATOM 1210 HG2 GLU A 76 -9.870 11.732 -29.983 1.00 0.00 H -ATOM 1211 N LEU A 77 -8.149 8.171 -27.258 1.00 49.58 N -ATOM 1212 CA LEU A 77 -7.255 7.186 -26.637 1.00 50.99 C -ATOM 1213 C LEU A 77 -8.034 6.155 -25.799 1.00 50.99 C -ATOM 1214 O LEU A 77 -8.899 6.537 -25.010 1.00 50.29 O -ATOM 1215 CB LEU A 77 -6.196 7.904 -25.767 1.00 48.65 C -ATOM 1216 CG LEU A 77 -5.174 8.787 -26.528 1.00 49.93 C -ATOM 1217 CD1 LEU A 77 -4.413 9.706 -25.550 1.00 46.84 C -ATOM 1218 CD2 LEU A 77 -4.209 7.991 -27.432 1.00 45.64 C -ATOM 1219 H LEU A 77 -8.080 9.118 -26.913 1.00 0.00 H -ATOM 1220 HA LEU A 77 -6.751 6.650 -27.441 1.00 0.00 H -ATOM 1221 HB3 LEU A 77 -5.642 7.173 -25.177 1.00 0.00 H -ATOM 1222 HB2 LEU A 77 -6.723 8.526 -25.040 1.00 0.00 H -ATOM 1223 HG LEU A 77 -5.730 9.433 -27.203 1.00 0.00 H -ATOM 1224 HD11 LEU A 77 -3.357 9.794 -25.800 1.00 0.00 H -ATOM 1225 HD12 LEU A 77 -4.826 10.715 -25.567 1.00 0.00 H -ATOM 1226 HD13 LEU A 77 -4.476 9.350 -24.521 1.00 0.00 H -ATOM 1227 HD21 LEU A 77 -4.051 8.511 -28.377 1.00 0.00 H -ATOM 1228 HD22 LEU A 77 -3.230 7.850 -26.973 1.00 0.00 H -ATOM 1229 HD23 LEU A 77 -4.586 7.003 -27.684 1.00 0.00 H -ATOM 1230 N LYS A 78 -7.692 4.869 -25.980 1.00 52.18 N -ATOM 1231 CA LYS A 78 -8.308 3.736 -25.296 1.00 53.28 C -ATOM 1232 C LYS A 78 -7.281 2.599 -25.188 1.00 52.15 C -ATOM 1233 O LYS A 78 -6.967 1.965 -26.196 1.00 53.17 O -ATOM 1234 CB LYS A 78 -9.607 3.319 -26.027 1.00 53.76 C -ATOM 1235 CG LYS A 78 -10.354 2.150 -25.357 0.00 53.29 C -ATOM 1236 CD LYS A 78 -11.671 1.799 -26.062 0.00 53.33 C -ATOM 1237 CE LYS A 78 -12.409 0.644 -25.370 0.00 53.36 C -ATOM 1238 NZ LYS A 78 -13.669 0.323 -26.059 0.00 53.36 N -ATOM 1239 H LYS A 78 -6.974 4.636 -26.655 1.00 0.00 H -ATOM 1240 HA LYS A 78 -8.579 4.042 -24.285 1.00 0.00 H -ATOM 1241 HB3 LYS A 78 -9.381 3.058 -27.062 1.00 0.00 H -ATOM 1242 HB2 LYS A 78 -10.278 4.177 -26.073 1.00 0.00 H -ATOM 1243 HG3 LYS A 78 -10.563 2.409 -24.320 1.00 0.00 H -ATOM 1244 HG2 LYS A 78 -9.721 1.263 -25.332 1.00 0.00 H -ATOM 1245 HD3 LYS A 78 -11.466 1.536 -27.101 1.00 0.00 H -ATOM 1246 HD2 LYS A 78 -12.313 2.680 -26.089 1.00 0.00 H -ATOM 1247 HE3 LYS A 78 -12.632 0.904 -24.334 1.00 0.00 H -ATOM 1248 HE2 LYS A 78 -11.782 -0.248 -25.350 1.00 0.00 H -ATOM 1249 HZ1 LYS A 78 -14.271 1.135 -26.057 1.00 0.00 H -ATOM 1250 HZ2 LYS A 78 -13.473 0.053 -27.012 1.00 0.00 H -ATOM 1251 HZ3 LYS A 78 -14.131 -0.438 -25.582 1.00 0.00 H -ATOM 1252 N HIE A 79 -6.792 2.362 -23.961 1.00 50.74 N -ATOM 1253 CA HIE A 79 -5.824 1.318 -23.621 1.00 49.66 C -ATOM 1254 C HIE A 79 -5.926 1.039 -22.107 1.00 50.96 C -ATOM 1255 O HIE A 79 -6.095 2.001 -21.356 1.00 50.45 O -ATOM 1256 CB HIE A 79 -4.413 1.799 -24.017 1.00 49.60 C -ATOM 1257 CG HIE A 79 -3.300 0.798 -23.820 1.00 50.03 C -ATOM 1258 ND1 HIE A 79 -2.557 0.724 -22.637 1.00 44.97 N -ATOM 1259 CD2 HIE A 79 -2.836 -0.161 -24.696 1.00 48.58 C -ATOM 1260 CE1 HIE A 79 -1.696 -0.264 -22.838 1.00 47.72 C -ATOM 1261 NE2 HIE A 79 -1.810 -0.820 -24.042 1.00 45.39 N -ATOM 1262 H HIE A 79 -7.099 2.934 -23.186 1.00 0.00 H -ATOM 1263 HA HIE A 79 -6.075 0.441 -24.213 1.00 0.00 H -ATOM 1264 HB3 HIE A 79 -4.156 2.716 -23.483 1.00 0.00 H -ATOM 1265 HB2 HIE A 79 -4.419 2.051 -25.074 1.00 0.00 H -ATOM 1266 HD2 HIE A 79 -3.140 -0.416 -25.700 1.00 0.00 H -ATOM 1267 HE1 HIE A 79 -0.970 -0.584 -22.105 1.00 0.00 H -ATOM 1268 HE2 HIE A 79 -1.239 -1.575 -24.402 1.00 0.00 H -ATOM 1269 N PRO A 80 -5.803 -0.241 -21.667 1.00 52.16 N -ATOM 1270 CA PRO A 80 -5.826 -0.611 -20.234 1.00 52.31 C -ATOM 1271 C PRO A 80 -4.862 0.128 -19.286 1.00 50.81 C -ATOM 1272 O PRO A 80 -5.204 0.265 -18.113 1.00 51.24 O -ATOM 1273 CB PRO A 80 -5.530 -2.120 -20.229 1.00 52.41 C -ATOM 1274 CG PRO A 80 -6.030 -2.605 -21.575 1.00 54.45 C -ATOM 1275 CD PRO A 80 -5.704 -1.443 -22.503 1.00 54.15 C -ATOM 1276 HA PRO A 80 -6.848 -0.449 -19.886 1.00 0.00 H -ATOM 1277 HB3 PRO A 80 -6.009 -2.642 -19.400 1.00 0.00 H -ATOM 1278 HB2 PRO A 80 -4.456 -2.303 -20.158 1.00 0.00 H -ATOM 1279 HG3 PRO A 80 -7.111 -2.740 -21.528 1.00 0.00 H -ATOM 1280 HG2 PRO A 80 -5.585 -3.549 -21.890 1.00 0.00 H -ATOM 1281 HD2 PRO A 80 -4.686 -1.532 -22.881 1.00 0.00 H -ATOM 1282 HD3 PRO A 80 -6.393 -1.455 -23.346 1.00 0.00 H -ATOM 1283 N ASN A 81 -3.699 0.581 -19.787 1.00 50.01 N -ATOM 1284 CA ASN A 81 -2.668 1.253 -18.986 1.00 49.63 C -ATOM 1285 C ASN A 81 -2.566 2.762 -19.256 1.00 48.16 C -ATOM 1286 O ASN A 81 -1.568 3.369 -18.875 1.00 49.79 O -ATOM 1287 CB ASN A 81 -1.304 0.533 -19.103 1.00 47.52 C -ATOM 1288 CG ASN A 81 -1.352 -0.950 -18.719 1.00 49.37 C -ATOM 1289 OD1 ASN A 81 -0.927 -1.809 -19.487 1.00 54.26 O -ATOM 1290 ND2 ASN A 81 -1.857 -1.254 -17.520 1.00 45.70 N -ATOM 1291 H ASN A 81 -3.480 0.444 -20.765 1.00 0.00 H -ATOM 1292 HA ASN A 81 -2.950 1.229 -17.941 1.00 0.00 H -ATOM 1293 HB3 ASN A 81 -0.578 1.005 -18.440 1.00 0.00 H -ATOM 1294 HB2 ASN A 81 -0.907 0.632 -20.113 1.00 0.00 H -ATOM 1295 HD22 ASN A 81 -1.884 -2.214 -17.208 1.00 0.00 H -ATOM 1296 HD21 ASN A 81 -2.199 -0.526 -16.907 1.00 0.00 H -ATOM 1297 N VAL A 82 -3.625 3.355 -19.824 1.00 47.32 N -ATOM 1298 CA VAL A 82 -3.844 4.800 -19.877 1.00 47.64 C -ATOM 1299 C VAL A 82 -5.231 5.064 -19.263 1.00 48.18 C -ATOM 1300 O VAL A 82 -6.159 4.296 -19.524 1.00 48.75 O -ATOM 1301 CB VAL A 82 -3.807 5.330 -21.341 1.00 47.71 C -ATOM 1302 CG1 VAL A 82 -4.159 6.827 -21.480 1.00 45.11 C -ATOM 1303 CG2 VAL A 82 -2.435 5.069 -21.995 1.00 45.55 C -ATOM 1304 H VAL A 82 -4.412 2.790 -20.115 1.00 0.00 H -ATOM 1305 HA VAL A 82 -3.096 5.329 -19.284 1.00 0.00 H -ATOM 1306 HB VAL A 82 -4.544 4.775 -21.925 1.00 0.00 H -ATOM 1307 HG11 VAL A 82 -4.030 7.168 -22.508 1.00 0.00 H -ATOM 1308 HG12 VAL A 82 -5.195 7.033 -21.213 1.00 0.00 H -ATOM 1309 HG13 VAL A 82 -3.520 7.443 -20.846 1.00 0.00 H -ATOM 1310 HG21 VAL A 82 -2.400 5.464 -23.009 1.00 0.00 H -ATOM 1311 HG22 VAL A 82 -1.630 5.537 -21.428 1.00 0.00 H -ATOM 1312 HG23 VAL A 82 -2.216 4.003 -22.063 1.00 0.00 H -ATOM 1313 N ILE A 83 -5.355 6.123 -18.446 1.00 48.52 N -ATOM 1314 CA ILE A 83 -6.593 6.481 -17.742 1.00 49.37 C -ATOM 1315 C ILE A 83 -7.731 6.857 -18.724 1.00 50.31 C -ATOM 1316 O ILE A 83 -7.486 7.577 -19.694 1.00 51.56 O -ATOM 1317 CB ILE A 83 -6.334 7.634 -16.725 1.00 49.17 C -ATOM 1318 CG1 ILE A 83 -7.450 7.783 -15.668 1.00 54.38 C -ATOM 1319 CG2 ILE A 83 -6.069 9.008 -17.382 1.00 48.64 C -ATOM 1320 CD1 ILE A 83 -7.546 6.636 -14.654 1.00 56.54 C -ATOM 1321 H ILE A 83 -4.556 6.722 -18.276 1.00 0.00 H -ATOM 1322 HA ILE A 83 -6.900 5.590 -17.193 1.00 0.00 H -ATOM 1323 HB ILE A 83 -5.423 7.376 -16.184 1.00 0.00 H -ATOM 1324 HG13 ILE A 83 -8.418 7.940 -16.142 1.00 0.00 H -ATOM 1325 HG12 ILE A 83 -7.246 8.688 -15.103 1.00 0.00 H -ATOM 1326 HG21 ILE A 83 -5.734 9.735 -16.643 1.00 0.00 H -ATOM 1327 HG22 ILE A 83 -5.295 8.941 -18.148 1.00 0.00 H -ATOM 1328 HG23 ILE A 83 -6.964 9.423 -17.845 1.00 0.00 H -ATOM 1329 HD11 ILE A 83 -8.327 6.840 -13.923 1.00 0.00 H -ATOM 1330 HD12 ILE A 83 -7.785 5.684 -15.126 1.00 0.00 H -ATOM 1331 HD13 ILE A 83 -6.612 6.520 -14.104 1.00 0.00 H -ATOM 1332 N SER A 84 -8.936 6.315 -18.476 1.00 52.47 N -ATOM 1333 CA SER A 84 -10.077 6.405 -19.389 1.00 53.87 C -ATOM 1334 C SER A 84 -11.029 7.539 -18.984 1.00 53.97 C -ATOM 1335 O SER A 84 -11.580 7.502 -17.883 1.00 56.65 O -ATOM 1336 CB SER A 84 -10.793 5.040 -19.424 1.00 54.32 C -ATOM 1337 OG SER A 84 -11.848 5.015 -20.365 1.00 61.62 O -ATOM 1338 H SER A 84 -9.070 5.741 -17.655 1.00 0.00 H -ATOM 1339 HA SER A 84 -9.714 6.592 -20.399 1.00 0.00 H -ATOM 1340 HB3 SER A 84 -11.200 4.788 -18.444 1.00 0.00 H -ATOM 1341 HB2 SER A 84 -10.088 4.254 -19.686 1.00 0.00 H -ATOM 1342 HG SER A 84 -12.631 5.393 -19.951 1.00 0.00 H -ATOM 1343 N LEU A 85 -11.232 8.496 -19.907 1.00 53.54 N -ATOM 1344 CA LEU A 85 -12.243 9.550 -19.807 1.00 53.18 C -ATOM 1345 C LEU A 85 -13.641 8.951 -20.034 1.00 54.31 C -ATOM 1346 O LEU A 85 -13.919 8.455 -21.127 1.00 55.19 O -ATOM 1347 CB LEU A 85 -11.909 10.671 -20.819 1.00 52.21 C -ATOM 1348 CG LEU A 85 -12.904 11.859 -20.871 1.00 50.68 C -ATOM 1349 CD1 LEU A 85 -12.972 12.624 -19.536 1.00 45.57 C -ATOM 1350 CD2 LEU A 85 -12.606 12.799 -22.058 1.00 49.06 C -ATOM 1351 H LEU A 85 -10.731 8.445 -20.784 1.00 0.00 H -ATOM 1352 HA LEU A 85 -12.194 9.970 -18.801 1.00 0.00 H -ATOM 1353 HB3 LEU A 85 -11.830 10.228 -21.814 1.00 0.00 H -ATOM 1354 HB2 LEU A 85 -10.918 11.057 -20.580 1.00 0.00 H -ATOM 1355 HG LEU A 85 -13.899 11.457 -21.067 1.00 0.00 H -ATOM 1356 HD11 LEU A 85 -12.968 13.705 -19.677 1.00 0.00 H -ATOM 1357 HD12 LEU A 85 -13.888 12.378 -19.003 1.00 0.00 H -ATOM 1358 HD13 LEU A 85 -12.140 12.379 -18.877 1.00 0.00 H -ATOM 1359 HD21 LEU A 85 -13.531 13.117 -22.540 1.00 0.00 H -ATOM 1360 HD22 LEU A 85 -12.071 13.698 -21.751 1.00 0.00 H -ATOM 1361 HD23 LEU A 85 -12.004 12.314 -22.825 1.00 0.00 H -ATOM 1362 N GLN A 86 -14.477 9.007 -18.989 1.00 55.12 N -ATOM 1363 CA GLN A 86 -15.824 8.441 -18.972 1.00 55.85 C -ATOM 1364 C GLN A 86 -16.886 9.415 -19.508 1.00 55.64 C -ATOM 1365 O GLN A 86 -17.813 8.961 -20.179 1.00 56.53 O -ATOM 1366 CB GLN A 86 -16.173 8.005 -17.530 1.00 57.01 C -ATOM 1367 CG GLN A 86 -15.269 6.913 -16.917 1.00 59.93 C -ATOM 1368 CD GLN A 86 -15.168 5.647 -17.771 1.00 67.99 C -ATOM 1369 OE1 GLN A 86 -14.164 5.423 -18.443 1.00 76.71 O -ATOM 1370 NE2 GLN A 86 -16.218 4.824 -17.762 1.00 73.45 N -ATOM 1371 H GLN A 86 -14.168 9.443 -18.130 1.00 0.00 H -ATOM 1372 HA GLN A 86 -15.850 7.564 -19.621 1.00 0.00 H -ATOM 1373 HB3 GLN A 86 -17.206 7.653 -17.504 1.00 0.00 H -ATOM 1374 HB2 GLN A 86 -16.146 8.875 -16.873 1.00 0.00 H -ATOM 1375 HG3 GLN A 86 -15.635 6.647 -15.925 1.00 0.00 H -ATOM 1376 HG2 GLN A 86 -14.263 7.304 -16.770 1.00 0.00 H -ATOM 1377 HE22 GLN A 86 -16.196 3.974 -18.305 1.00 0.00 H -ATOM 1378 HE21 GLN A 86 -17.025 5.034 -17.193 1.00 0.00 H -ATOM 1379 N LYS A 87 -16.751 10.717 -19.198 1.00 55.61 N -ATOM 1380 CA LYS A 87 -17.745 11.747 -19.515 1.00 54.43 C -ATOM 1381 C LYS A 87 -17.137 13.143 -19.315 1.00 53.52 C -ATOM 1382 O LYS A 87 -16.264 13.310 -18.465 1.00 52.42 O -ATOM 1383 CB LYS A 87 -18.996 11.547 -18.621 1.00 56.11 C -ATOM 1384 CG LYS A 87 -20.211 12.422 -18.972 1.00 58.01 C -ATOM 1385 CD LYS A 87 -21.442 12.020 -18.144 0.00 57.39 C -ATOM 1386 CE LYS A 87 -22.711 12.809 -18.490 0.00 57.51 C -ATOM 1387 NZ LYS A 87 -23.225 12.455 -19.824 0.00 57.47 N -ATOM 1388 H LYS A 87 -15.952 11.025 -18.661 1.00 0.00 H -ATOM 1389 HA LYS A 87 -18.024 11.644 -20.565 1.00 0.00 H -ATOM 1390 HB3 LYS A 87 -18.733 11.712 -17.576 1.00 0.00 H -ATOM 1391 HB2 LYS A 87 -19.323 10.509 -18.685 1.00 0.00 H -ATOM 1392 HG3 LYS A 87 -20.427 12.333 -20.037 1.00 0.00 H -ATOM 1393 HG2 LYS A 87 -19.989 13.472 -18.782 1.00 0.00 H -ATOM 1394 HD3 LYS A 87 -21.218 12.152 -17.086 1.00 0.00 H -ATOM 1395 HD2 LYS A 87 -21.638 10.954 -18.269 1.00 0.00 H -ATOM 1396 HE3 LYS A 87 -22.533 13.883 -18.439 1.00 0.00 H -ATOM 1397 HE2 LYS A 87 -23.486 12.580 -17.758 1.00 0.00 H -ATOM 1398 HZ1 LYS A 87 -24.122 12.914 -19.961 1.00 0.00 H -ATOM 1399 HZ2 LYS A 87 -22.575 12.748 -20.538 1.00 0.00 H -ATOM 1400 HZ3 LYS A 87 -23.368 11.457 -19.875 1.00 0.00 H -ATOM 1401 N VAL A 88 -17.647 14.125 -20.072 1.00 52.25 N -ATOM 1402 CA VAL A 88 -17.322 15.542 -19.913 1.00 52.06 C -ATOM 1403 C VAL A 88 -18.624 16.299 -19.586 1.00 53.83 C -ATOM 1404 O VAL A 88 -19.623 16.102 -20.280 1.00 55.20 O -ATOM 1405 CB VAL A 88 -16.725 16.148 -21.219 1.00 52.77 C -ATOM 1406 CG1 VAL A 88 -16.346 17.640 -21.087 1.00 46.20 C -ATOM 1407 CG2 VAL A 88 -15.510 15.346 -21.725 1.00 54.27 C -ATOM 1408 H VAL A 88 -18.371 13.917 -20.745 1.00 0.00 H -ATOM 1409 HA VAL A 88 -16.610 15.688 -19.100 1.00 0.00 H -ATOM 1410 HB VAL A 88 -17.478 16.087 -22.007 1.00 0.00 H -ATOM 1411 HG11 VAL A 88 -15.860 18.006 -21.993 1.00 0.00 H -ATOM 1412 HG12 VAL A 88 -17.216 18.275 -20.922 1.00 0.00 H -ATOM 1413 HG13 VAL A 88 -15.656 17.801 -20.259 1.00 0.00 H -ATOM 1414 HG21 VAL A 88 -15.045 15.826 -22.586 1.00 0.00 H -ATOM 1415 HG22 VAL A 88 -14.750 15.236 -20.955 1.00 0.00 H -ATOM 1416 HG23 VAL A 88 -15.798 14.342 -22.039 1.00 0.00 H -ATOM 1417 N PHE A 89 -18.577 17.166 -18.561 1.00 55.25 N -ATOM 1418 CA PHE A 89 -19.645 18.117 -18.242 1.00 55.43 C -ATOM 1419 C PHE A 89 -19.151 19.527 -18.588 1.00 55.18 C -ATOM 1420 O PHE A 89 -18.003 19.865 -18.290 1.00 54.69 O -ATOM 1421 CB PHE A 89 -20.008 18.077 -16.744 1.00 56.33 C -ATOM 1422 CG PHE A 89 -20.473 16.747 -16.185 1.00 57.01 C -ATOM 1423 CD1 PHE A 89 -21.829 16.374 -16.287 1.00 61.77 C -ATOM 1424 CD2 PHE A 89 -19.541 15.824 -15.663 1.00 58.81 C -ATOM 1425 CE1 PHE A 89 -22.246 15.145 -15.797 1.00 62.44 C -ATOM 1426 CE2 PHE A 89 -19.978 14.596 -15.185 1.00 61.02 C -ATOM 1427 CZ PHE A 89 -21.326 14.266 -15.242 1.00 60.11 C -ATOM 1428 H PHE A 89 -17.714 17.277 -18.043 1.00 0.00 H -ATOM 1429 HA PHE A 89 -20.546 17.899 -18.819 1.00 0.00 H -ATOM 1430 HB3 PHE A 89 -20.807 18.797 -16.560 1.00 0.00 H -ATOM 1431 HB2 PHE A 89 -19.175 18.429 -16.146 1.00 0.00 H -ATOM 1432 HD1 PHE A 89 -22.548 17.051 -16.722 1.00 0.00 H -ATOM 1433 HD2 PHE A 89 -18.491 16.075 -15.618 1.00 0.00 H -ATOM 1434 HE1 PHE A 89 -23.289 14.874 -15.851 1.00 0.00 H -ATOM 1435 HE2 PHE A 89 -19.269 13.897 -14.766 1.00 0.00 H -ATOM 1436 HZ PHE A 89 -21.660 13.311 -14.867 1.00 0.00 H -ATOM 1437 N LEU A 90 -20.055 20.330 -19.164 1.00 55.79 N -ATOM 1438 CA LEU A 90 -19.840 21.739 -19.472 1.00 56.25 C -ATOM 1439 C LEU A 90 -20.846 22.541 -18.639 1.00 57.42 C -ATOM 1440 O LEU A 90 -22.024 22.604 -18.996 1.00 56.78 O -ATOM 1441 CB LEU A 90 -20.034 21.973 -20.990 1.00 56.23 C -ATOM 1442 CG LEU A 90 -18.984 21.277 -21.889 1.00 56.77 C -ATOM 1443 CD1 LEU A 90 -19.354 21.418 -23.381 1.00 57.90 C -ATOM 1444 CD2 LEU A 90 -17.547 21.756 -21.598 1.00 53.18 C -ATOM 1445 H LEU A 90 -20.978 19.974 -19.365 1.00 0.00 H -ATOM 1446 HA LEU A 90 -18.836 22.060 -19.187 1.00 0.00 H -ATOM 1447 HB3 LEU A 90 -20.016 23.045 -21.195 1.00 0.00 H -ATOM 1448 HB2 LEU A 90 -21.029 21.631 -21.279 1.00 0.00 H -ATOM 1449 HG LEU A 90 -19.017 20.209 -21.670 1.00 0.00 H -ATOM 1450 HD11 LEU A 90 -19.403 20.441 -23.861 1.00 0.00 H -ATOM 1451 HD12 LEU A 90 -20.327 21.892 -23.519 1.00 0.00 H -ATOM 1452 HD13 LEU A 90 -18.634 22.018 -23.938 1.00 0.00 H -ATOM 1453 HD21 LEU A 90 -16.949 21.875 -22.502 1.00 0.00 H -ATOM 1454 HD22 LEU A 90 -17.539 22.714 -21.079 1.00 0.00 H -ATOM 1455 HD23 LEU A 90 -17.025 21.037 -20.966 1.00 0.00 H -ATOM 1456 N SER A 91 -20.364 23.118 -17.527 1.00 58.97 N -ATOM 1457 CA SER A 91 -21.149 23.973 -16.640 1.00 59.88 C -ATOM 1458 C SER A 91 -21.216 25.387 -17.240 1.00 60.74 C -ATOM 1459 O SER A 91 -20.215 26.099 -17.221 1.00 59.19 O -ATOM 1460 CB SER A 91 -20.529 23.935 -15.229 1.00 60.17 C -ATOM 1461 OG SER A 91 -21.323 24.648 -14.305 1.00 60.24 O -ATOM 1462 H SER A 91 -19.382 23.028 -17.297 1.00 0.00 H -ATOM 1463 HA SER A 91 -22.160 23.568 -16.562 1.00 0.00 H -ATOM 1464 HB3 SER A 91 -19.527 24.364 -15.228 1.00 0.00 H -ATOM 1465 HB2 SER A 91 -20.424 22.910 -14.876 1.00 0.00 H -ATOM 1466 HG SER A 91 -20.844 25.457 -14.079 1.00 0.00 H -ATOM 1467 N HID A 92 -22.378 25.733 -17.815 1.00 62.75 N -ATOM 1468 CA HID A 92 -22.601 26.964 -18.580 1.00 64.90 C -ATOM 1469 C HID A 92 -22.605 28.254 -17.737 1.00 66.86 C -ATOM 1470 O HID A 92 -22.213 29.296 -18.261 1.00 67.75 O -ATOM 1471 CB HID A 92 -23.914 26.841 -19.386 1.00 65.18 C -ATOM 1472 CG HID A 92 -23.848 25.976 -20.625 1.00 67.11 C -ATOM 1473 ND1 HID A 92 -23.265 24.720 -20.659 1.00 66.40 N -ATOM 1474 CD2 HID A 92 -24.290 26.204 -21.910 1.00 66.66 C -ATOM 1475 CE1 HID A 92 -23.375 24.261 -21.907 1.00 67.15 C -ATOM 1476 NE2 HID A 92 -23.993 25.106 -22.722 1.00 66.41 N -ATOM 1477 H HID A 92 -23.158 25.092 -17.775 1.00 0.00 H -ATOM 1478 HA HID A 92 -21.780 27.071 -19.292 1.00 0.00 H -ATOM 1479 HB3 HID A 92 -24.242 27.828 -19.714 1.00 0.00 H -ATOM 1480 HB2 HID A 92 -24.712 26.461 -18.746 1.00 0.00 H -ATOM 1481 HD1 HID A 92 -22.825 24.230 -19.889 1.00 0.00 H -ATOM 1482 HD2 HID A 92 -24.796 27.069 -22.313 1.00 0.00 H -ATOM 1483 HE1 HID A 92 -23.002 23.297 -22.221 1.00 0.00 H -ATOM 1484 N ALA A 93 -23.053 28.169 -16.470 1.00 68.30 N -ATOM 1485 CA ALA A 93 -23.227 29.313 -15.569 1.00 70.12 C -ATOM 1486 C ALA A 93 -21.917 30.000 -15.141 1.00 70.01 C -ATOM 1487 O ALA A 93 -21.905 31.223 -15.004 1.00 70.49 O -ATOM 1488 CB ALA A 93 -24.022 28.859 -14.336 1.00 69.50 C -ATOM 1489 H ALA A 93 -23.353 27.273 -16.109 1.00 0.00 H -ATOM 1490 HA ALA A 93 -23.828 30.057 -16.097 1.00 0.00 H -ATOM 1491 HB1 ALA A 93 -24.200 29.689 -13.651 1.00 0.00 H -ATOM 1492 HB2 ALA A 93 -24.995 28.459 -14.622 1.00 0.00 H -ATOM 1493 HB3 ALA A 93 -23.492 28.081 -13.784 1.00 0.00 H -ATOM 1494 N ASP A 94 -20.855 29.204 -14.946 1.00 69.77 N -ATOM 1495 CA ASP A 94 -19.527 29.638 -14.489 1.00 69.09 C -ATOM 1496 C ASP A 94 -18.442 29.432 -15.569 1.00 68.82 C -ATOM 1497 O ASP A 94 -17.333 29.941 -15.402 1.00 70.98 O -ATOM 1498 CB ASP A 94 -19.106 28.953 -13.157 1.00 69.43 C -ATOM 1499 CG ASP A 94 -19.315 27.432 -13.066 1.00 69.09 C -ATOM 1500 OD1 ASP A 94 -19.544 26.795 -14.117 1.00 64.68 O -ATOM 1501 OD2 ASP A 94 -19.175 26.915 -11.937 1.00 70.90 O -ATOM 1502 H ASP A 94 -20.959 28.204 -15.062 1.00 0.00 H -ATOM 1503 HA ASP A 94 -19.547 30.712 -14.298 1.00 0.00 H -ATOM 1504 HB3 ASP A 94 -19.696 29.406 -12.360 1.00 0.00 H -ATOM 1505 HB2 ASP A 94 -18.059 29.167 -12.939 1.00 0.00 H -ATOM 1506 N ARG A 95 -18.774 28.688 -16.641 1.00 68.01 N -ATOM 1507 CA ARG A 95 -17.895 28.271 -17.739 1.00 66.61 C -ATOM 1508 C ARG A 95 -16.766 27.321 -17.287 1.00 63.84 C -ATOM 1509 O ARG A 95 -15.663 27.392 -17.827 1.00 62.48 O -ATOM 1510 CB ARG A 95 -17.391 29.476 -18.572 1.00 67.29 C -ATOM 1511 CG ARG A 95 -18.523 30.362 -19.126 1.00 70.07 C -ATOM 1512 CD ARG A 95 -18.029 31.542 -19.981 1.00 75.80 C -ATOM 1513 NE ARG A 95 -17.141 31.133 -21.085 1.00 77.23 N -ATOM 1514 CZ ARG A 95 -17.444 30.327 -22.119 1.00 80.86 C -ATOM 1515 NH1 ARG A 95 -18.669 29.807 -22.279 1.00 80.80 N -ATOM 1516 NH2 ARG A 95 -16.494 30.041 -23.019 1.00 82.08 N -ATOM 1517 H ARG A 95 -19.707 28.301 -16.677 1.00 0.00 H -ATOM 1518 HA ARG A 95 -18.518 27.675 -18.406 1.00 0.00 H -ATOM 1519 HB3 ARG A 95 -16.819 29.088 -19.415 1.00 0.00 H -ATOM 1520 HB2 ARG A 95 -16.696 30.085 -17.992 1.00 0.00 H -ATOM 1521 HG3 ARG A 95 -19.037 30.793 -18.267 1.00 0.00 H -ATOM 1522 HG2 ARG A 95 -19.282 29.782 -19.651 1.00 0.00 H -ATOM 1523 HD3 ARG A 95 -17.582 32.320 -19.361 1.00 0.00 H -ATOM 1524 HD2 ARG A 95 -18.891 31.999 -20.467 1.00 0.00 H -ATOM 1525 HE ARG A 95 -16.202 31.501 -21.032 1.00 0.00 H -ATOM 1526 HH12 ARG A 95 -18.879 29.204 -23.061 1.00 0.00 H -ATOM 1527 HH11 ARG A 95 -19.395 30.019 -21.610 1.00 0.00 H -ATOM 1528 HH22 ARG A 95 -16.700 29.444 -23.807 1.00 0.00 H -ATOM 1529 HH21 ARG A 95 -15.571 30.442 -22.934 1.00 0.00 H -ATOM 1530 N LYS A 96 -17.060 26.440 -16.317 1.00 61.84 N -ATOM 1531 CA LYS A 96 -16.121 25.440 -15.807 1.00 60.31 C -ATOM 1532 C LYS A 96 -16.342 24.089 -16.505 1.00 57.74 C -ATOM 1533 O LYS A 96 -17.484 23.661 -16.676 1.00 57.63 O -ATOM 1534 CB LYS A 96 -16.282 25.315 -14.278 1.00 61.04 C -ATOM 1535 CG LYS A 96 -15.912 26.596 -13.497 1.00 64.60 C -ATOM 1536 CD LYS A 96 -14.431 27.017 -13.545 1.00 66.68 C -ATOM 1537 CE LYS A 96 -13.494 26.015 -12.857 0.00 66.00 C -ATOM 1538 NZ LYS A 96 -12.105 26.494 -12.814 0.00 66.02 N -ATOM 1539 H LYS A 96 -17.987 26.433 -15.909 1.00 0.00 H -ATOM 1540 HA LYS A 96 -15.099 25.757 -16.015 1.00 0.00 H -ATOM 1541 HB3 LYS A 96 -15.681 24.484 -13.908 1.00 0.00 H -ATOM 1542 HB2 LYS A 96 -17.315 25.050 -14.046 1.00 0.00 H -ATOM 1543 HG3 LYS A 96 -16.211 26.468 -12.456 1.00 0.00 H -ATOM 1544 HG2 LYS A 96 -16.512 27.426 -13.867 1.00 0.00 H -ATOM 1545 HD3 LYS A 96 -14.335 27.987 -13.056 1.00 0.00 H -ATOM 1546 HD2 LYS A 96 -14.116 27.175 -14.576 1.00 0.00 H -ATOM 1547 HE3 LYS A 96 -13.512 25.053 -13.370 1.00 0.00 H -ATOM 1548 HE2 LYS A 96 -13.823 25.857 -11.832 1.00 0.00 H -ATOM 1549 HZ1 LYS A 96 -11.781 26.656 -13.761 1.00 0.00 H -ATOM 1550 HZ2 LYS A 96 -12.057 27.356 -12.291 1.00 0.00 H -ATOM 1551 HZ3 LYS A 96 -11.520 25.796 -12.378 1.00 0.00 H -ATOM 1552 N VAL A 97 -15.228 23.441 -16.873 1.00 56.27 N -ATOM 1553 CA VAL A 97 -15.197 22.124 -17.501 1.00 54.34 C -ATOM 1554 C VAL A 97 -14.803 21.085 -16.438 1.00 53.11 C -ATOM 1555 O VAL A 97 -13.823 21.292 -15.719 1.00 51.93 O -ATOM 1556 CB VAL A 97 -14.141 22.061 -18.642 1.00 54.22 C -ATOM 1557 CG1 VAL A 97 -14.047 20.674 -19.313 1.00 50.82 C -ATOM 1558 CG2 VAL A 97 -14.392 23.136 -19.715 1.00 53.39 C -ATOM 1559 H VAL A 97 -14.323 23.862 -16.694 1.00 0.00 H -ATOM 1560 HA VAL A 97 -16.176 21.873 -17.915 1.00 0.00 H -ATOM 1561 HB VAL A 97 -13.160 22.278 -18.215 1.00 0.00 H -ATOM 1562 HG11 VAL A 97 -13.347 20.695 -20.146 1.00 0.00 H -ATOM 1563 HG12 VAL A 97 -13.693 19.904 -18.628 1.00 0.00 H -ATOM 1564 HG13 VAL A 97 -15.014 20.355 -19.701 1.00 0.00 H -ATOM 1565 HG21 VAL A 97 -13.650 23.078 -20.512 1.00 0.00 H -ATOM 1566 HG22 VAL A 97 -15.376 23.022 -20.167 1.00 0.00 H -ATOM 1567 HG23 VAL A 97 -14.333 24.141 -19.298 1.00 0.00 H -ATOM 1568 N TRP A 98 -15.563 19.982 -16.390 1.00 51.85 N -ATOM 1569 CA TRP A 98 -15.310 18.836 -15.520 1.00 51.87 C -ATOM 1570 C TRP A 98 -15.128 17.579 -16.379 1.00 51.82 C -ATOM 1571 O TRP A 98 -15.842 17.410 -17.367 1.00 53.38 O -ATOM 1572 CB TRP A 98 -16.476 18.639 -14.535 1.00 51.58 C -ATOM 1573 CG TRP A 98 -16.754 19.747 -13.563 1.00 51.06 C -ATOM 1574 CD1 TRP A 98 -17.288 20.956 -13.856 1.00 50.00 C -ATOM 1575 CD2 TRP A 98 -16.514 19.755 -12.125 1.00 49.72 C -ATOM 1576 NE1 TRP A 98 -17.395 21.706 -12.703 1.00 49.59 N -ATOM 1577 CE2 TRP A 98 -16.945 21.010 -11.600 1.00 51.61 C -ATOM 1578 CE3 TRP A 98 -15.985 18.819 -11.204 1.00 51.03 C -ATOM 1579 CZ2 TRP A 98 -16.863 21.316 -10.230 1.00 51.66 C -ATOM 1580 CZ3 TRP A 98 -15.890 19.118 -9.831 1.00 53.63 C -ATOM 1581 CH2 TRP A 98 -16.318 20.369 -9.345 1.00 52.18 C -ATOM 1582 H TRP A 98 -16.340 19.884 -17.031 1.00 0.00 H -ATOM 1583 HA TRP A 98 -14.403 18.996 -14.940 1.00 0.00 H -ATOM 1584 HB3 TRP A 98 -16.293 17.738 -13.948 1.00 0.00 H -ATOM 1585 HB2 TRP A 98 -17.391 18.441 -15.081 1.00 0.00 H -ATOM 1586 HD1 TRP A 98 -17.581 21.273 -14.846 1.00 0.00 H -ATOM 1587 HE1 TRP A 98 -17.769 22.645 -12.691 1.00 0.00 H -ATOM 1588 HE3 TRP A 98 -15.647 17.860 -11.564 1.00 0.00 H -ATOM 1589 HZ2 TRP A 98 -17.201 22.274 -9.862 1.00 0.00 H -ATOM 1590 HZ3 TRP A 98 -15.485 18.385 -9.149 1.00 0.00 H -ATOM 1591 HH2 TRP A 98 -16.232 20.598 -8.294 1.00 0.00 H -ATOM 1592 N LEU A 99 -14.190 16.719 -15.959 1.00 51.47 N -ATOM 1593 CA LEU A 99 -13.844 15.462 -16.616 1.00 51.39 C -ATOM 1594 C LEU A 99 -14.015 14.320 -15.606 1.00 51.96 C -ATOM 1595 O LEU A 99 -13.383 14.345 -14.549 1.00 51.96 O -ATOM 1596 CB LEU A 99 -12.379 15.518 -17.112 1.00 51.01 C -ATOM 1597 CG LEU A 99 -11.988 16.681 -18.054 1.00 50.86 C -ATOM 1598 CD1 LEU A 99 -10.476 16.654 -18.357 1.00 44.82 C -ATOM 1599 CD2 LEU A 99 -12.824 16.738 -19.347 1.00 48.92 C -ATOM 1600 H LEU A 99 -13.637 16.950 -15.143 1.00 0.00 H -ATOM 1601 HA LEU A 99 -14.510 15.266 -17.456 1.00 0.00 H -ATOM 1602 HB3 LEU A 99 -12.134 14.573 -17.597 1.00 0.00 H -ATOM 1603 HB2 LEU A 99 -11.723 15.580 -16.245 1.00 0.00 H -ATOM 1604 HG LEU A 99 -12.184 17.608 -17.514 1.00 0.00 H -ATOM 1605 HD11 LEU A 99 -10.264 16.755 -19.422 1.00 0.00 H -ATOM 1606 HD12 LEU A 99 -9.964 17.472 -17.851 1.00 0.00 H -ATOM 1607 HD13 LEU A 99 -10.004 15.730 -18.022 1.00 0.00 H -ATOM 1608 HD21 LEU A 99 -12.971 17.770 -19.667 1.00 0.00 H -ATOM 1609 HD22 LEU A 99 -12.345 16.204 -20.168 1.00 0.00 H -ATOM 1610 HD23 LEU A 99 -13.814 16.309 -19.221 1.00 0.00 H -ATOM 1611 N LEU A 100 -14.850 13.333 -15.963 1.00 51.79 N -ATOM 1612 CA LEU A 100 -15.084 12.119 -15.187 1.00 52.69 C -ATOM 1613 C LEU A 100 -14.085 11.032 -15.611 1.00 53.42 C -ATOM 1614 O LEU A 100 -13.905 10.800 -16.806 1.00 53.73 O -ATOM 1615 CB LEU A 100 -16.542 11.654 -15.412 1.00 53.36 C -ATOM 1616 CG LEU A 100 -17.014 10.518 -14.472 1.00 54.54 C -ATOM 1617 CD1 LEU A 100 -17.150 10.993 -13.016 1.00 55.76 C -ATOM 1618 CD2 LEU A 100 -18.326 9.882 -14.963 1.00 54.29 C -ATOM 1619 H LEU A 100 -15.324 13.381 -16.857 1.00 0.00 H -ATOM 1620 HA LEU A 100 -14.948 12.345 -14.128 1.00 0.00 H -ATOM 1621 HB3 LEU A 100 -16.639 11.331 -16.448 1.00 0.00 H -ATOM 1622 HB2 LEU A 100 -17.220 12.501 -15.306 1.00 0.00 H -ATOM 1623 HG LEU A 100 -16.271 9.721 -14.490 1.00 0.00 H -ATOM 1624 HD11 LEU A 100 -17.783 10.321 -12.438 1.00 0.00 H -ATOM 1625 HD12 LEU A 100 -16.178 11.033 -12.523 1.00 0.00 H -ATOM 1626 HD13 LEU A 100 -17.599 11.984 -12.960 1.00 0.00 H -ATOM 1627 HD21 LEU A 100 -18.336 8.811 -14.756 1.00 0.00 H -ATOM 1628 HD22 LEU A 100 -19.194 10.322 -14.474 1.00 0.00 H -ATOM 1629 HD23 LEU A 100 -18.466 10.000 -16.037 1.00 0.00 H -ATOM 1630 N PHE A 101 -13.493 10.367 -14.614 1.00 53.90 N -ATOM 1631 CA PHE A 101 -12.620 9.204 -14.752 1.00 53.21 C -ATOM 1632 C PHE A 101 -13.046 8.159 -13.708 1.00 55.01 C -ATOM 1633 O PHE A 101 -13.694 8.512 -12.719 1.00 57.54 O -ATOM 1634 CB PHE A 101 -11.153 9.618 -14.485 1.00 52.68 C -ATOM 1635 CG PHE A 101 -10.568 10.691 -15.386 1.00 47.78 C -ATOM 1636 CD1 PHE A 101 -10.069 10.358 -16.662 1.00 43.93 C -ATOM 1637 CD2 PHE A 101 -10.619 12.049 -15.005 1.00 46.72 C -ATOM 1638 CE1 PHE A 101 -9.574 11.347 -17.498 1.00 45.72 C -ATOM 1639 CE2 PHE A 101 -10.110 13.023 -15.852 1.00 45.47 C -ATOM 1640 CZ PHE A 101 -9.587 12.675 -17.090 1.00 46.69 C -ATOM 1641 H PHE A 101 -13.679 10.646 -13.659 1.00 0.00 H -ATOM 1642 HA PHE A 101 -12.708 8.767 -15.748 1.00 0.00 H -ATOM 1643 HB3 PHE A 101 -10.511 8.740 -14.574 1.00 0.00 H -ATOM 1644 HB2 PHE A 101 -11.044 9.957 -13.456 1.00 0.00 H -ATOM 1645 HD1 PHE A 101 -10.051 9.330 -16.985 1.00 0.00 H -ATOM 1646 HD2 PHE A 101 -11.036 12.332 -14.049 1.00 0.00 H -ATOM 1647 HE1 PHE A 101 -9.177 11.079 -18.466 1.00 0.00 H -ATOM 1648 HE2 PHE A 101 -10.119 14.057 -15.550 1.00 0.00 H -ATOM 1649 HZ PHE A 101 -9.193 13.443 -17.739 1.00 0.00 H -ATOM 1650 N ASP A 102 -12.604 6.904 -13.895 1.00 54.45 N -ATOM 1651 CA ASP A 102 -12.591 5.897 -12.824 1.00 54.41 C -ATOM 1652 C ASP A 102 -11.494 6.230 -11.799 1.00 53.15 C -ATOM 1653 O ASP A 102 -10.398 6.646 -12.181 1.00 53.04 O -ATOM 1654 CB ASP A 102 -12.434 4.441 -13.325 1.00 55.47 C -ATOM 1655 CG ASP A 102 -13.505 3.968 -14.316 1.00 60.32 C -ATOM 1656 OD1 ASP A 102 -14.562 4.629 -14.418 1.00 66.03 O -ATOM 1657 OD2 ASP A 102 -13.271 2.891 -14.905 1.00 62.12 O -ATOM 1658 H ASP A 102 -12.100 6.666 -14.736 1.00 0.00 H -ATOM 1659 HA ASP A 102 -13.553 5.953 -12.308 1.00 0.00 H -ATOM 1660 HB3 ASP A 102 -12.446 3.761 -12.471 1.00 0.00 H -ATOM 1661 HB2 ASP A 102 -11.464 4.346 -13.815 1.00 0.00 H -ATOM 1662 N TYR A 103 -11.829 6.056 -10.513 1.00 51.82 N -ATOM 1663 CA TYR A 103 -10.963 6.384 -9.385 1.00 51.53 C -ATOM 1664 C TYR A 103 -9.850 5.341 -9.189 1.00 49.66 C -ATOM 1665 O TYR A 103 -10.144 4.146 -9.168 1.00 49.47 O -ATOM 1666 CB TYR A 103 -11.847 6.513 -8.137 1.00 51.24 C -ATOM 1667 CG TYR A 103 -11.148 6.926 -6.862 1.00 51.57 C -ATOM 1668 CD1 TYR A 103 -10.847 8.283 -6.620 1.00 53.85 C -ATOM 1669 CD2 TYR A 103 -10.823 5.949 -5.902 1.00 54.64 C -ATOM 1670 CE1 TYR A 103 -10.224 8.661 -5.416 1.00 51.68 C -ATOM 1671 CE2 TYR A 103 -10.206 6.328 -4.701 1.00 56.06 C -ATOM 1672 CZ TYR A 103 -9.909 7.681 -4.454 1.00 56.35 C -ATOM 1673 OH TYR A 103 -9.333 8.035 -3.273 1.00 60.78 O -ATOM 1674 H TYR A 103 -12.747 5.704 -10.282 1.00 0.00 H -ATOM 1675 HA TYR A 103 -10.517 7.359 -9.575 1.00 0.00 H -ATOM 1676 HB3 TYR A 103 -12.361 5.569 -7.959 1.00 0.00 H -ATOM 1677 HB2 TYR A 103 -12.625 7.246 -8.323 1.00 0.00 H -ATOM 1678 HD1 TYR A 103 -11.106 9.037 -7.349 1.00 0.00 H -ATOM 1679 HD2 TYR A 103 -11.055 4.908 -6.076 1.00 0.00 H -ATOM 1680 HE1 TYR A 103 -10.000 9.700 -5.226 1.00 0.00 H -ATOM 1681 HE2 TYR A 103 -9.984 5.573 -3.967 1.00 0.00 H -ATOM 1682 HH TYR A 103 -9.015 7.279 -2.764 1.00 0.00 H -ATOM 1683 N ALA A 104 -8.614 5.831 -9.004 1.00 50.38 N -ATOM 1684 CA ALA A 104 -7.420 5.052 -8.692 1.00 50.49 C -ATOM 1685 C ALA A 104 -6.957 5.428 -7.279 1.00 51.17 C -ATOM 1686 O ALA A 104 -6.494 6.550 -7.063 1.00 50.13 O -ATOM 1687 CB ALA A 104 -6.336 5.355 -9.738 1.00 48.46 C -ATOM 1688 H ALA A 104 -8.477 6.832 -9.031 1.00 0.00 H -ATOM 1689 HA ALA A 104 -7.633 3.983 -8.730 1.00 0.00 H -ATOM 1690 HB1 ALA A 104 -5.430 4.782 -9.538 1.00 0.00 H -ATOM 1691 HB2 ALA A 104 -6.672 5.091 -10.741 1.00 0.00 H -ATOM 1692 HB3 ALA A 104 -6.070 6.413 -9.749 1.00 0.00 H -ATOM 1693 N GLU A 105 -7.116 4.483 -6.338 1.00 53.48 N -ATOM 1694 CA GLU A 105 -6.843 4.662 -4.908 1.00 53.48 C -ATOM 1695 C GLU A 105 -5.358 4.915 -4.571 1.00 54.29 C -ATOM 1696 O GLU A 105 -5.082 5.591 -3.579 1.00 54.41 O -ATOM 1697 CB GLU A 105 -7.394 3.425 -4.156 1.00 54.73 C -ATOM 1698 CG GLU A 105 -7.385 3.500 -2.614 1.00 56.18 C -ATOM 1699 CD GLU A 105 -8.389 4.518 -2.068 1.00 55.60 C -ATOM 1700 OE1 GLU A 105 -9.530 4.091 -1.784 1.00 58.73 O -ATOM 1701 OE2 GLU A 105 -8.013 5.705 -1.954 1.00 55.67 O -ATOM 1702 H GLU A 105 -7.526 3.596 -6.598 1.00 0.00 H -ATOM 1703 HA GLU A 105 -7.400 5.544 -4.591 1.00 0.00 H -ATOM 1704 HB3 GLU A 105 -6.824 2.546 -4.460 1.00 0.00 H -ATOM 1705 HB2 GLU A 105 -8.415 3.230 -4.487 1.00 0.00 H -ATOM 1706 HG3 GLU A 105 -6.392 3.732 -2.231 1.00 0.00 H -ATOM 1707 HG2 GLU A 105 -7.629 2.520 -2.207 1.00 0.00 H -ATOM 1708 N HID A 106 -4.444 4.377 -5.396 1.00 54.22 N -ATOM 1709 CA HID A 106 -2.995 4.374 -5.169 1.00 53.29 C -ATOM 1710 C HID A 106 -2.250 5.008 -6.353 1.00 52.79 C -ATOM 1711 O HID A 106 -2.852 5.321 -7.382 1.00 49.37 O -ATOM 1712 CB HID A 106 -2.525 2.918 -4.938 1.00 54.11 C -ATOM 1713 CG HID A 106 -3.370 2.137 -3.965 1.00 55.21 C -ATOM 1714 ND1 HID A 106 -3.440 2.435 -2.616 1.00 55.20 N -ATOM 1715 CD2 HID A 106 -4.245 1.094 -4.165 1.00 51.98 C -ATOM 1716 CE1 HID A 106 -4.344 1.612 -2.081 1.00 57.79 C -ATOM 1717 NE2 HID A 106 -4.884 0.780 -2.965 1.00 59.58 N -ATOM 1718 H HID A 106 -4.753 3.866 -6.212 1.00 0.00 H -ATOM 1719 HA HID A 106 -2.756 4.962 -4.282 1.00 0.00 H -ATOM 1720 HB3 HID A 106 -1.496 2.906 -4.578 1.00 0.00 H -ATOM 1721 HB2 HID A 106 -2.524 2.364 -5.875 1.00 0.00 H -ATOM 1722 HD1 HID A 106 -2.917 3.154 -2.133 1.00 0.00 H -ATOM 1723 HD2 HID A 106 -4.488 0.580 -5.083 1.00 0.00 H -ATOM 1724 HE1 HID A 106 -4.623 1.631 -1.038 1.00 0.00 H -ATOM 1725 N ASP A 107 -0.936 5.189 -6.168 1.00 53.66 N -ATOM 1726 CA ASP A 107 -0.003 5.700 -7.173 1.00 53.55 C -ATOM 1727 C ASP A 107 1.423 5.341 -6.735 1.00 53.17 C -ATOM 1728 O ASP A 107 1.640 5.038 -5.560 1.00 54.49 O -ATOM 1729 CB ASP A 107 -0.156 7.220 -7.451 1.00 54.64 C -ATOM 1730 CG ASP A 107 -0.144 8.118 -6.212 1.00 54.94 C -ATOM 1731 OD1 ASP A 107 -1.145 8.837 -6.002 1.00 61.11 O -ATOM 1732 OD2 ASP A 107 0.901 8.143 -5.531 1.00 54.55 O -ATOM 1733 H ASP A 107 -0.511 4.922 -5.290 1.00 0.00 H -ATOM 1734 HA ASP A 107 -0.187 5.149 -8.095 1.00 0.00 H -ATOM 1735 HB3 ASP A 107 -1.108 7.381 -7.953 1.00 0.00 H -ATOM 1736 HB2 ASP A 107 0.593 7.584 -8.157 1.00 0.00 H -ATOM 1737 N LEU A 108 2.380 5.407 -7.677 1.00 52.35 N -ATOM 1738 CA LEU A 108 3.788 5.110 -7.406 1.00 52.18 C -ATOM 1739 C LEU A 108 4.474 6.077 -6.428 1.00 52.65 C -ATOM 1740 O LEU A 108 5.426 5.645 -5.783 1.00 53.08 O -ATOM 1741 CB LEU A 108 4.599 4.979 -8.715 1.00 50.66 C -ATOM 1742 CG LEU A 108 4.400 3.656 -9.479 1.00 53.51 C -ATOM 1743 CD1 LEU A 108 5.345 3.599 -10.690 1.00 46.19 C -ATOM 1744 CD2 LEU A 108 4.607 2.410 -8.601 1.00 57.11 C -ATOM 1745 H LEU A 108 2.143 5.678 -8.623 1.00 0.00 H -ATOM 1746 HA LEU A 108 3.800 4.149 -6.899 1.00 0.00 H -ATOM 1747 HB3 LEU A 108 5.662 5.059 -8.491 1.00 0.00 H -ATOM 1748 HB2 LEU A 108 4.379 5.817 -9.373 1.00 0.00 H -ATOM 1749 HG LEU A 108 3.376 3.638 -9.855 1.00 0.00 H -ATOM 1750 HD11 LEU A 108 4.981 2.879 -11.421 1.00 0.00 H -ATOM 1751 HD12 LEU A 108 5.440 4.567 -11.182 1.00 0.00 H -ATOM 1752 HD13 LEU A 108 6.347 3.283 -10.398 1.00 0.00 H -ATOM 1753 HD21 LEU A 108 5.059 1.601 -9.172 1.00 0.00 H -ATOM 1754 HD22 LEU A 108 5.260 2.608 -7.751 1.00 0.00 H -ATOM 1755 HD23 LEU A 108 3.656 2.044 -8.214 1.00 0.00 H -ATOM 1756 N TRP A 109 3.991 7.326 -6.293 1.00 53.42 N -ATOM 1757 CA TRP A 109 4.533 8.287 -5.328 1.00 55.35 C -ATOM 1758 C TRP A 109 4.275 7.844 -3.878 1.00 54.65 C -ATOM 1759 O TRP A 109 5.229 7.764 -3.110 1.00 55.02 O -ATOM 1760 CB TRP A 109 4.008 9.707 -5.612 1.00 56.39 C -ATOM 1761 CG TRP A 109 4.659 10.818 -4.839 1.00 61.99 C -ATOM 1762 CD1 TRP A 109 5.744 11.508 -5.256 1.00 64.35 C -ATOM 1763 CD2 TRP A 109 4.355 11.327 -3.503 1.00 65.21 C -ATOM 1764 NE1 TRP A 109 6.115 12.423 -4.293 1.00 65.75 N -ATOM 1765 CE2 TRP A 109 5.297 12.354 -3.185 1.00 67.33 C -ATOM 1766 CE3 TRP A 109 3.384 11.027 -2.520 1.00 67.32 C -ATOM 1767 CZ2 TRP A 109 5.270 13.048 -1.962 1.00 70.14 C -ATOM 1768 CZ3 TRP A 109 3.347 11.712 -1.289 1.00 69.35 C -ATOM 1769 CH2 TRP A 109 4.287 12.723 -1.009 1.00 69.78 C -ATOM 1770 H TRP A 109 3.188 7.622 -6.831 1.00 0.00 H -ATOM 1771 HA TRP A 109 5.615 8.310 -5.480 1.00 0.00 H -ATOM 1772 HB3 TRP A 109 2.931 9.761 -5.452 1.00 0.00 H -ATOM 1773 HB2 TRP A 109 4.165 9.930 -6.665 1.00 0.00 H -ATOM 1774 HD1 TRP A 109 6.230 11.349 -6.206 1.00 0.00 H -ATOM 1775 HE1 TRP A 109 6.902 13.045 -4.409 1.00 0.00 H -ATOM 1776 HE3 TRP A 109 2.658 10.254 -2.718 1.00 0.00 H -ATOM 1777 HZ2 TRP A 109 5.996 13.820 -1.755 1.00 0.00 H -ATOM 1778 HZ3 TRP A 109 2.591 11.460 -0.559 1.00 0.00 H -ATOM 1779 HH2 TRP A 109 4.253 13.246 -0.065 1.00 0.00 H -ATOM 1780 N HID A 110 3.011 7.516 -3.554 1.00 54.77 N -ATOM 1781 CA HID A 110 2.597 7.017 -2.239 1.00 55.69 C -ATOM 1782 C HID A 110 3.111 5.598 -1.927 1.00 55.10 C -ATOM 1783 O HID A 110 3.430 5.334 -0.768 1.00 56.41 O -ATOM 1784 CB HID A 110 1.063 7.089 -2.093 1.00 54.40 C -ATOM 1785 CG HID A 110 0.498 8.483 -1.960 1.00 58.57 C -ATOM 1786 ND1 HID A 110 0.161 9.264 -3.049 1.00 60.54 N -ATOM 1787 CD2 HID A 110 0.179 9.240 -0.854 1.00 58.96 C -ATOM 1788 CE1 HID A 110 -0.314 10.420 -2.582 1.00 59.62 C -ATOM 1789 NE2 HID A 110 -0.331 10.478 -1.256 1.00 61.10 N -ATOM 1790 H HID A 110 2.281 7.605 -4.252 1.00 0.00 H -ATOM 1791 HA HID A 110 3.030 7.676 -1.483 1.00 0.00 H -ATOM 1792 HB3 HID A 110 0.745 6.532 -1.210 1.00 0.00 H -ATOM 1793 HB2 HID A 110 0.587 6.605 -2.947 1.00 0.00 H -ATOM 1794 HD1 HID A 110 0.272 9.001 -4.026 1.00 0.00 H -ATOM 1795 HD2 HID A 110 0.280 8.994 0.192 1.00 0.00 H -ATOM 1796 HE1 HID A 110 -0.649 11.226 -3.219 1.00 0.00 H -ATOM 1797 N ILE A 111 3.201 4.724 -2.947 1.00 55.39 N -ATOM 1798 CA ILE A 111 3.730 3.358 -2.835 1.00 53.97 C -ATOM 1799 C ILE A 111 5.237 3.329 -2.506 1.00 55.14 C -ATOM 1800 O ILE A 111 5.630 2.596 -1.599 1.00 55.18 O -ATOM 1801 CB ILE A 111 3.428 2.514 -4.115 1.00 52.78 C -ATOM 1802 CG1 ILE A 111 1.930 2.126 -4.168 1.00 52.36 C -ATOM 1803 CG2 ILE A 111 4.304 1.257 -4.334 1.00 48.93 C -ATOM 1804 CD1 ILE A 111 1.445 1.658 -5.550 1.00 49.09 C -ATOM 1805 H ILE A 111 2.899 5.009 -3.870 1.00 0.00 H -ATOM 1806 HA ILE A 111 3.215 2.885 -1.997 1.00 0.00 H -ATOM 1807 HB ILE A 111 3.620 3.167 -4.963 1.00 0.00 H -ATOM 1808 HG13 ILE A 111 1.311 2.968 -3.858 1.00 0.00 H -ATOM 1809 HG12 ILE A 111 1.736 1.340 -3.438 1.00 0.00 H -ATOM 1810 HG21 ILE A 111 4.002 0.719 -5.231 1.00 0.00 H -ATOM 1811 HG22 ILE A 111 5.357 1.502 -4.475 1.00 0.00 H -ATOM 1812 HG23 ILE A 111 4.230 0.568 -3.493 1.00 0.00 H -ATOM 1813 HD11 ILE A 111 0.386 1.873 -5.686 1.00 0.00 H -ATOM 1814 HD12 ILE A 111 1.983 2.154 -6.358 1.00 0.00 H -ATOM 1815 HD13 ILE A 111 1.577 0.582 -5.671 1.00 0.00 H -ATOM 1816 N ILE A 112 6.042 4.141 -3.215 1.00 56.25 N -ATOM 1817 CA ILE A 112 7.481 4.290 -2.968 1.00 57.08 C -ATOM 1818 C ILE A 112 7.776 4.991 -1.627 1.00 59.72 C -ATOM 1819 O ILE A 112 8.708 4.579 -0.940 1.00 60.07 O -ATOM 1820 CB ILE A 112 8.205 5.039 -4.131 1.00 56.08 C -ATOM 1821 CG1 ILE A 112 8.246 4.149 -5.398 1.00 54.61 C -ATOM 1822 CG2 ILE A 112 9.629 5.550 -3.802 1.00 50.39 C -ATOM 1823 CD1 ILE A 112 8.476 4.914 -6.713 1.00 43.55 C -ATOM 1824 H ILE A 112 5.656 4.715 -3.954 1.00 0.00 H -ATOM 1825 HA ILE A 112 7.907 3.286 -2.904 1.00 0.00 H -ATOM 1826 HB ILE A 112 7.607 5.921 -4.366 1.00 0.00 H -ATOM 1827 HG13 ILE A 112 7.307 3.603 -5.497 1.00 0.00 H -ATOM 1828 HG12 ILE A 112 9.014 3.383 -5.283 1.00 0.00 H -ATOM 1829 HG21 ILE A 112 10.094 6.012 -4.667 1.00 0.00 H -ATOM 1830 HG22 ILE A 112 9.633 6.314 -3.025 1.00 0.00 H -ATOM 1831 HG23 ILE A 112 10.276 4.736 -3.477 1.00 0.00 H -ATOM 1832 HD11 ILE A 112 9.318 4.495 -7.265 1.00 0.00 H -ATOM 1833 HD12 ILE A 112 7.606 4.839 -7.362 1.00 0.00 H -ATOM 1834 HD13 ILE A 112 8.669 5.975 -6.554 1.00 0.00 H -ATOM 1835 N LYS A 113 6.961 6.000 -1.268 1.00 62.16 N -ATOM 1836 CA LYS A 113 7.061 6.743 -0.010 1.00 65.22 C -ATOM 1837 C LYS A 113 6.779 5.868 1.229 1.00 66.00 C -ATOM 1838 O LYS A 113 7.383 6.110 2.272 1.00 65.57 O -ATOM 1839 CB LYS A 113 6.130 7.975 -0.077 1.00 65.72 C -ATOM 1840 CG LYS A 113 6.285 9.012 1.050 1.00 68.81 C -ATOM 1841 CD LYS A 113 7.629 9.760 0.999 1.00 71.81 C -ATOM 1842 CE LYS A 113 7.683 10.938 1.979 0.00 71.58 C -ATOM 1843 NZ LYS A 113 8.943 11.688 1.846 0.00 71.74 N -ATOM 1844 H LYS A 113 6.223 6.290 -1.897 1.00 0.00 H -ATOM 1845 HA LYS A 113 8.089 7.097 0.060 1.00 0.00 H -ATOM 1846 HB3 LYS A 113 5.093 7.641 -0.120 1.00 0.00 H -ATOM 1847 HB2 LYS A 113 6.315 8.505 -1.010 1.00 0.00 H -ATOM 1848 HG3 LYS A 113 6.153 8.546 2.027 1.00 0.00 H -ATOM 1849 HG2 LYS A 113 5.474 9.735 0.957 1.00 0.00 H -ATOM 1850 HD3 LYS A 113 7.806 10.119 -0.016 1.00 0.00 H -ATOM 1851 HD2 LYS A 113 8.441 9.068 1.226 1.00 0.00 H -ATOM 1852 HE3 LYS A 113 7.584 10.583 3.005 1.00 0.00 H -ATOM 1853 HE2 LYS A 113 6.855 11.623 1.792 1.00 0.00 H -ATOM 1854 HZ1 LYS A 113 9.025 12.044 0.904 1.00 0.00 H -ATOM 1855 HZ2 LYS A 113 8.944 12.461 2.497 1.00 0.00 H -ATOM 1856 HZ3 LYS A 113 9.721 11.077 2.048 1.00 0.00 H -ATOM 1857 N PHE A 114 5.911 4.851 1.077 1.00 66.84 N -ATOM 1858 CA PHE A 114 5.590 3.847 2.093 1.00 67.92 C -ATOM 1859 C PHE A 114 6.778 2.912 2.404 1.00 70.50 C -ATOM 1860 O PHE A 114 7.039 2.651 3.578 1.00 71.23 O -ATOM 1861 CB PHE A 114 4.313 3.093 1.654 1.00 67.15 C -ATOM 1862 CG PHE A 114 3.788 2.014 2.586 1.00 67.39 C -ATOM 1863 CD1 PHE A 114 2.964 2.364 3.676 1.00 68.50 C -ATOM 1864 CD2 PHE A 114 4.213 0.675 2.448 1.00 70.58 C -ATOM 1865 CE1 PHE A 114 2.521 1.383 4.553 1.00 69.89 C -ATOM 1866 CE2 PHE A 114 3.757 -0.291 3.335 1.00 70.67 C -ATOM 1867 CZ PHE A 114 2.908 0.060 4.377 1.00 69.07 C -ATOM 1868 H PHE A 114 5.450 4.734 0.185 1.00 0.00 H -ATOM 1869 HA PHE A 114 5.353 4.381 3.015 1.00 0.00 H -ATOM 1870 HB3 PHE A 114 4.462 2.647 0.672 1.00 0.00 H -ATOM 1871 HB2 PHE A 114 3.509 3.819 1.524 1.00 0.00 H -ATOM 1872 HD1 PHE A 114 2.662 3.391 3.823 1.00 0.00 H -ATOM 1873 HD2 PHE A 114 4.883 0.395 1.647 1.00 0.00 H -ATOM 1874 HE1 PHE A 114 1.871 1.649 5.374 1.00 0.00 H -ATOM 1875 HE2 PHE A 114 4.067 -1.319 3.215 1.00 0.00 H -ATOM 1876 HZ PHE A 114 2.554 -0.698 5.060 1.00 0.00 H -ATOM 1877 N HIE A 115 7.495 2.463 1.356 1.00 73.02 N -ATOM 1878 CA HIE A 115 8.716 1.655 1.472 1.00 74.91 C -ATOM 1879 C HIE A 115 9.928 2.458 1.973 1.00 77.07 C -ATOM 1880 O HIE A 115 10.720 1.923 2.747 1.00 76.67 O -ATOM 1881 CB HIE A 115 9.043 0.983 0.125 1.00 75.20 C -ATOM 1882 CG HIE A 115 8.041 -0.045 -0.330 1.00 75.01 C -ATOM 1883 ND1 HIE A 115 7.707 -1.163 0.444 1.00 73.93 N -ATOM 1884 CD2 HIE A 115 7.325 -0.089 -1.508 1.00 74.68 C -ATOM 1885 CE1 HIE A 115 6.812 -1.822 -0.279 1.00 74.70 C -ATOM 1886 NE2 HIE A 115 6.551 -1.231 -1.444 1.00 76.22 N -ATOM 1887 H HIE A 115 7.220 2.725 0.419 1.00 0.00 H -ATOM 1888 HA HIE A 115 8.533 0.869 2.208 1.00 0.00 H -ATOM 1889 HB3 HIE A 115 10.011 0.482 0.184 1.00 0.00 H -ATOM 1890 HB2 HIE A 115 9.140 1.739 -0.655 1.00 0.00 H -ATOM 1891 HD2 HIE A 115 7.302 0.582 -2.354 1.00 0.00 H -ATOM 1892 HE1 HIE A 115 6.340 -2.738 0.045 1.00 0.00 H -ATOM 1893 HE2 HIE A 115 5.880 -1.548 -2.132 1.00 0.00 H -ATOM 1894 N ARG A 116 10.033 3.729 1.547 1.00 79.68 N -ATOM 1895 CA ARG A 116 11.056 4.686 1.976 1.00 82.70 C -ATOM 1896 C ARG A 116 10.922 5.076 3.463 1.00 84.60 C -ATOM 1897 O ARG A 116 11.940 5.291 4.118 1.00 84.13 O -ATOM 1898 CB ARG A 116 11.000 5.905 1.029 1.00 83.17 C -ATOM 1899 CG ARG A 116 12.016 7.027 1.311 1.00 86.08 C -ATOM 1900 CD ARG A 116 12.043 8.078 0.186 1.00 90.98 C -ATOM 1901 NE ARG A 116 12.779 9.299 0.554 1.00 94.74 N -ATOM 1902 CZ ARG A 116 14.090 9.409 0.836 1.00 98.39 C -ATOM 1903 NH1 ARG A 116 14.915 8.354 0.802 1.00 98.39 N -ATOM 1904 NH2 ARG A 116 14.588 10.612 1.150 1.00100.49 N -ATOM 1905 H ARG A 116 9.357 4.076 0.879 1.00 0.00 H -ATOM 1906 HA ARG A 116 12.028 4.205 1.848 1.00 0.00 H -ATOM 1907 HB3 ARG A 116 10.000 6.336 1.065 1.00 0.00 H -ATOM 1908 HB2 ARG A 116 11.140 5.555 0.006 1.00 0.00 H -ATOM 1909 HG3 ARG A 116 12.988 6.533 1.328 1.00 0.00 H -ATOM 1910 HG2 ARG A 116 11.890 7.492 2.289 1.00 0.00 H -ATOM 1911 HD3 ARG A 116 11.044 8.289 -0.197 1.00 0.00 H -ATOM 1912 HD2 ARG A 116 12.611 7.679 -0.653 1.00 0.00 H -ATOM 1913 HE ARG A 116 12.225 10.141 0.574 1.00 0.00 H -ATOM 1914 HH12 ARG A 116 15.900 8.455 1.002 1.00 0.00 H -ATOM 1915 HH11 ARG A 116 14.558 7.442 0.555 1.00 0.00 H -ATOM 1916 HH22 ARG A 116 15.573 10.717 1.351 1.00 0.00 H -ATOM 1917 HH21 ARG A 116 13.995 11.428 1.165 1.00 0.00 H -ATOM 1918 N ALA A 117 9.676 5.122 3.968 1.00 87.53 N -ATOM 1919 CA ALA A 117 9.345 5.377 5.371 1.00 89.82 C -ATOM 1920 C ALA A 117 9.546 4.159 6.291 1.00 92.41 C -ATOM 1921 O ALA A 117 9.658 4.354 7.502 1.00 92.74 O -ATOM 1922 CB ALA A 117 7.894 5.876 5.454 1.00 89.32 C -ATOM 1923 H ALA A 117 8.889 4.951 3.356 1.00 0.00 H -ATOM 1924 HA ALA A 117 9.996 6.174 5.737 1.00 0.00 H -ATOM 1925 HB1 ALA A 117 7.601 6.078 6.485 1.00 0.00 H -ATOM 1926 HB2 ALA A 117 7.769 6.804 4.896 1.00 0.00 H -ATOM 1927 HB3 ALA A 117 7.195 5.145 5.047 1.00 0.00 H -ATOM 1928 N SER A 118 9.599 2.940 5.721 1.00 94.99 N -ATOM 1929 CA SER A 118 9.808 1.677 6.434 1.00 97.12 C -ATOM 1930 C SER A 118 11.308 1.439 6.721 1.00 98.86 C -ATOM 1931 O SER A 118 11.913 0.521 6.167 1.00 98.78 O -ATOM 1932 CB SER A 118 9.128 0.543 5.633 1.00 97.19 C -ATOM 1933 OG SER A 118 9.236 -0.704 6.291 1.00 98.48 O -ATOM 1934 H SER A 118 9.507 2.866 4.718 1.00 0.00 H -ATOM 1935 HA SER A 118 9.302 1.736 7.400 1.00 0.00 H -ATOM 1936 HB3 SER A 118 9.564 0.448 4.639 1.00 0.00 H -ATOM 1937 HB2 SER A 118 8.069 0.762 5.492 1.00 0.00 H -ATOM 1938 HG SER A 118 10.148 -1.000 6.213 1.00 0.00 H -ATOM 1939 N LYS A 119 11.874 2.298 7.582 1.00100.93 N -ATOM 1940 CA LYS A 119 13.287 2.321 7.963 1.00102.13 C -ATOM 1941 C LYS A 119 13.597 1.436 9.190 1.00103.12 C -ATOM 1942 O LYS A 119 14.758 1.072 9.381 1.00103.52 O -ATOM 1943 CB LYS A 119 13.659 3.805 8.197 1.00102.09 C -ATOM 1944 CG LYS A 119 15.136 4.086 8.533 0.00101.72 C -ATOM 1945 CD LYS A 119 15.434 5.589 8.641 0.00101.73 C -ATOM 1946 CE LYS A 119 16.906 5.876 8.966 0.00101.72 C -ATOM 1947 NZ LYS A 119 17.156 7.323 9.087 0.00101.71 N -ATOM 1948 H LYS A 119 11.304 3.042 7.963 1.00 0.00 H -ATOM 1949 HA LYS A 119 13.886 1.949 7.129 1.00 0.00 H -ATOM 1950 HB3 LYS A 119 13.031 4.218 8.987 1.00 0.00 H -ATOM 1951 HB2 LYS A 119 13.408 4.364 7.293 1.00 0.00 H -ATOM 1952 HG3 LYS A 119 15.772 3.638 7.769 1.00 0.00 H -ATOM 1953 HG2 LYS A 119 15.404 3.611 9.477 1.00 0.00 H -ATOM 1954 HD3 LYS A 119 14.796 6.028 9.409 1.00 0.00 H -ATOM 1955 HD2 LYS A 119 15.165 6.078 7.703 1.00 0.00 H -ATOM 1956 HE3 LYS A 119 17.552 5.473 8.185 1.00 0.00 H -ATOM 1957 HE2 LYS A 119 17.190 5.393 9.902 1.00 0.00 H -ATOM 1958 HZ1 LYS A 119 16.923 7.780 8.217 1.00 0.00 H -ATOM 1959 HZ2 LYS A 119 16.588 7.703 9.830 1.00 0.00 H -ATOM 1960 HZ3 LYS A 119 18.132 7.480 9.297 1.00 0.00 H -ATOM 1961 N ALA A 120 12.574 1.132 10.009 1.00103.48 N -ATOM 1962 CA ALA A 120 12.700 0.544 11.344 1.00103.97 C -ATOM 1963 C ALA A 120 12.909 -0.987 11.366 1.00103.83 C -ATOM 1964 O ALA A 120 12.021 -1.709 11.819 1.00103.44 O -ATOM 1965 CB ALA A 120 11.478 0.983 12.171 1.00104.24 C -ATOM 1966 H ALA A 120 11.648 1.443 9.757 1.00 0.00 H -ATOM 1967 HA ALA A 120 13.578 0.983 11.823 1.00 0.00 H -ATOM 1968 HB1 ALA A 120 11.537 0.615 13.196 1.00 0.00 H -ATOM 1969 HB2 ALA A 120 11.415 2.071 12.224 1.00 0.00 H -ATOM 1970 HB3 ALA A 120 10.547 0.619 11.737 1.00 0.00 H -ATOM 1971 N ASN A 121 14.112 -1.420 10.942 1.00 48.99 N -ATOM 1972 CA ASN A 121 14.800 -2.693 11.234 1.00 53.05 C -ATOM 1973 C ASN A 121 13.904 -3.949 11.166 1.00 55.96 C -ATOM 1974 O ASN A 121 13.568 -4.516 12.208 1.00 57.20 O -ATOM 1975 CB ASN A 121 15.503 -2.590 12.619 1.00 0.00 C -ATOM 1976 CG ASN A 121 16.586 -1.508 12.739 1.00 0.00 C -ATOM 1977 OD1 ASN A 121 16.880 -0.777 11.796 1.00 0.00 O -ATOM 1978 ND2 ASN A 121 17.192 -1.406 13.924 1.00 0.00 N -ATOM 1979 HB2 ASN A 121 14.763 -2.417 13.402 1.00 0.00 H -ATOM 1980 HB3 ASN A 121 15.984 -3.541 12.854 1.00 0.00 H -ATOM 1981 HD22 ASN A 121 17.913 -0.714 14.062 1.00 0.00 H -ATOM 1982 HD21 ASN A 121 16.940 -2.020 14.685 1.00 0.00 H -ATOM 1983 H ASN A 121 14.723 -0.723 10.535 1.00 0.00 H -ATOM 1984 HA ASN A 121 15.567 -2.794 10.465 1.00 0.00 H -ATOM 1985 N LYS A 122 13.515 -4.351 9.946 1.00 58.97 N -ATOM 1986 CA LYS A 122 12.573 -5.450 9.713 1.00 61.75 C -ATOM 1987 C LYS A 122 12.600 -5.910 8.249 1.00 62.91 C -ATOM 1988 O LYS A 122 13.014 -5.156 7.366 1.00 63.12 O -ATOM 1989 CB LYS A 122 11.147 -5.027 10.152 1.00 0.00 C -ATOM 1990 CG LYS A 122 10.577 -3.806 9.401 1.00 0.00 C -ATOM 1991 CD LYS A 122 9.413 -3.150 10.155 1.00 0.00 C -ATOM 1992 CE LYS A 122 8.970 -1.832 9.509 1.00 0.00 C -ATOM 1993 NZ LYS A 122 7.990 -1.130 10.352 1.00 0.00 N -ATOM 1994 HB2 LYS A 122 10.456 -5.864 10.041 1.00 0.00 H -ATOM 1995 HB3 LYS A 122 11.161 -4.814 11.220 1.00 0.00 H -ATOM 1996 HG2 LYS A 122 11.356 -3.059 9.250 1.00 0.00 H -ATOM 1997 HG3 LYS A 122 10.248 -4.105 8.405 1.00 0.00 H -ATOM 1998 HD2 LYS A 122 8.570 -3.842 10.191 1.00 0.00 H -ATOM 1999 HD3 LYS A 122 9.703 -2.968 11.190 1.00 0.00 H -ATOM 2000 HE2 LYS A 122 9.826 -1.171 9.361 1.00 0.00 H -ATOM 2001 HE3 LYS A 122 8.530 -2.022 8.530 1.00 0.00 H -ATOM 2002 HZ1 LYS A 122 8.405 -0.923 11.249 1.00 0.00 H -ATOM 2003 HZ2 LYS A 122 7.712 -0.269 9.903 1.00 0.00 H -ATOM 2004 HZ3 LYS A 122 7.177 -1.716 10.486 1.00 0.00 H -ATOM 2005 H LYS A 122 13.825 -3.855 9.122 1.00 0.00 H -ATOM 2006 HA LYS A 122 12.889 -6.300 10.322 1.00 0.00 H -ATOM 2007 N LYS A 123 12.106 -7.139 8.030 1.00 63.82 N -ATOM 2008 CA LYS A 123 11.841 -7.705 6.710 1.00 64.00 C -ATOM 2009 C LYS A 123 10.455 -7.234 6.219 1.00 62.95 C -ATOM 2010 O LYS A 123 9.481 -7.432 6.950 1.00 63.27 O -ATOM 2011 CB LYS A 123 11.808 -9.245 6.825 1.00 0.00 C -ATOM 2012 CG LYS A 123 13.156 -9.905 7.154 1.00 0.00 C -ATOM 2013 CD LYS A 123 13.042 -11.438 7.137 1.00 0.00 C -ATOM 2014 CE LYS A 123 14.348 -12.149 7.515 1.00 0.00 C -ATOM 2015 NZ LYS A 123 14.187 -13.613 7.469 1.00 0.00 N -ATOM 2016 HB2 LYS A 123 11.065 -9.553 7.564 1.00 0.00 H -ATOM 2017 HB3 LYS A 123 11.466 -9.654 5.871 1.00 0.00 H -ATOM 2018 HG2 LYS A 123 13.909 -9.584 6.432 1.00 0.00 H -ATOM 2019 HG3 LYS A 123 13.501 -9.572 8.133 1.00 0.00 H -ATOM 2020 HD2 LYS A 123 12.250 -11.748 7.821 1.00 0.00 H -ATOM 2021 HD3 LYS A 123 12.729 -11.763 6.143 1.00 0.00 H -ATOM 2022 HE2 LYS A 123 15.148 -11.862 6.832 1.00 0.00 H -ATOM 2023 HE3 LYS A 123 14.660 -11.861 8.519 1.00 0.00 H -ATOM 2024 HZ1 LYS A 123 13.932 -13.897 6.534 1.00 0.00 H -ATOM 2025 HZ2 LYS A 123 15.057 -14.058 7.728 1.00 0.00 H -ATOM 2026 HZ3 LYS A 123 13.463 -13.896 8.115 1.00 0.00 H -ATOM 2027 H LYS A 123 11.781 -7.689 8.813 1.00 0.00 H -ATOM 2028 HA LYS A 123 12.652 -7.422 6.042 1.00 0.00 H -ATOM 2029 N PRO A 124 10.356 -6.683 4.988 1.00 60.74 N -ATOM 2030 CA PRO A 124 9.059 -6.583 4.297 1.00 57.38 C -ATOM 2031 C PRO A 124 8.609 -7.950 3.733 1.00 56.09 C -ATOM 2032 O PRO A 124 9.388 -8.907 3.733 1.00 56.07 O -ATOM 2033 CD PRO A 124 11.456 -6.239 4.124 1.00 0.00 C -ATOM 2034 CB PRO A 124 9.361 -5.572 3.178 1.00 0.00 C -ATOM 2035 CG PRO A 124 10.806 -5.853 2.797 1.00 0.00 C -ATOM 2036 HD3 PRO A 124 11.936 -5.374 4.586 1.00 0.00 H -ATOM 2037 HD2 PRO A 124 12.210 -7.010 3.959 1.00 0.00 H -ATOM 2038 HB2 PRO A 124 8.686 -5.641 2.324 1.00 0.00 H -ATOM 2039 HB3 PRO A 124 9.278 -4.559 3.576 1.00 0.00 H -ATOM 2040 HG3 PRO A 124 11.296 -5.014 2.303 1.00 0.00 H -ATOM 2041 HG2 PRO A 124 10.837 -6.705 2.116 1.00 0.00 H -ATOM 2042 HA PRO A 124 8.279 -6.192 4.954 1.00 0.00 H -ATOM 2043 N VAL A 125 7.378 -7.997 3.199 1.00 53.78 N -ATOM 2044 CA VAL A 125 6.915 -9.079 2.320 1.00 51.38 C -ATOM 2045 C VAL A 125 7.761 -9.127 1.023 1.00 48.13 C -ATOM 2046 O VAL A 125 8.215 -8.078 0.568 1.00 47.73 O -ATOM 2047 CB VAL A 125 5.405 -8.899 1.976 1.00 0.00 C -ATOM 2048 CG1 VAL A 125 5.074 -7.602 1.209 1.00 0.00 C -ATOM 2049 CG2 VAL A 125 4.802 -10.110 1.239 1.00 0.00 C -ATOM 2050 HB VAL A 125 4.882 -8.836 2.931 1.00 0.00 H -ATOM 2051 HG11 VAL A 125 3.997 -7.499 1.067 1.00 0.00 H -ATOM 2052 HG12 VAL A 125 5.413 -6.718 1.748 1.00 0.00 H -ATOM 2053 HG13 VAL A 125 5.531 -7.582 0.221 1.00 0.00 H -ATOM 2054 HG21 VAL A 125 3.720 -10.010 1.150 1.00 0.00 H -ATOM 2055 HG22 VAL A 125 5.197 -10.216 0.229 1.00 0.00 H -ATOM 2056 HG23 VAL A 125 5.000 -11.038 1.776 1.00 0.00 H -ATOM 2057 H VAL A 125 6.785 -7.181 3.242 1.00 0.00 H -ATOM 2058 HA VAL A 125 7.044 -10.022 2.855 1.00 0.00 H -ATOM 2059 N GLN A 126 7.986 -10.334 0.477 1.00 44.81 N -ATOM 2060 CA GLN A 126 8.854 -10.571 -0.689 1.00 42.04 C -ATOM 2061 C GLN A 126 8.183 -10.341 -2.063 1.00 39.32 C -ATOM 2062 O GLN A 126 8.794 -10.644 -3.088 1.00 36.79 O -ATOM 2063 CB GLN A 126 9.522 -11.957 -0.562 1.00 0.00 C -ATOM 2064 CG GLN A 126 10.507 -12.026 0.628 1.00 0.00 C -ATOM 2065 CD GLN A 126 11.384 -13.283 0.676 1.00 0.00 C -ATOM 2066 OE1 GLN A 126 12.437 -13.267 1.309 1.00 0.00 O -ATOM 2067 NE2 GLN A 126 10.973 -14.376 0.028 1.00 0.00 N -ATOM 2068 HB2 GLN A 126 8.755 -12.728 -0.461 1.00 0.00 H -ATOM 2069 HB3 GLN A 126 10.069 -12.185 -1.479 1.00 0.00 H -ATOM 2070 HG2 GLN A 126 11.176 -11.165 0.593 1.00 0.00 H -ATOM 2071 HG3 GLN A 126 9.964 -11.953 1.571 1.00 0.00 H -ATOM 2072 HE22 GLN A 126 11.535 -15.214 0.050 1.00 0.00 H -ATOM 2073 HE21 GLN A 126 10.105 -14.373 -0.488 1.00 0.00 H -ATOM 2074 H GLN A 126 7.587 -11.157 0.906 1.00 0.00 H -ATOM 2075 HA GLN A 126 9.660 -9.835 -0.658 1.00 0.00 H -ATOM 2076 N LEU A 127 6.972 -9.758 -2.066 1.00 88.08 N -ATOM 2077 CA LEU A 127 6.228 -9.303 -3.244 1.00 87.90 C -ATOM 2078 C LEU A 127 6.928 -8.268 -4.170 1.00 87.49 C -ATOM 2079 O LEU A 127 6.737 -8.405 -5.379 1.00 87.89 O -ATOM 2080 CB LEU A 127 4.829 -8.819 -2.776 1.00 88.28 C -ATOM 2081 CG LEU A 127 3.899 -8.179 -3.839 1.00 87.95 C -ATOM 2082 CD1 LEU A 127 3.564 -9.150 -4.993 1.00 89.97 C -ATOM 2083 CD2 LEU A 127 2.643 -7.576 -3.174 1.00 87.51 C -ATOM 2084 HA LEU A 127 6.076 -10.196 -3.853 1.00 0.00 H -ATOM 2085 HB3 LEU A 127 4.973 -8.084 -1.985 1.00 0.00 H -ATOM 2086 HB2 LEU A 127 4.305 -9.652 -2.306 1.00 0.00 H -ATOM 2087 HG LEU A 127 4.418 -7.326 -4.276 1.00 0.00 H -ATOM 2088 HD11 LEU A 127 2.498 -9.216 -5.190 1.00 0.00 H -ATOM 2089 HD12 LEU A 127 4.033 -8.825 -5.923 1.00 0.00 H -ATOM 2090 HD13 LEU A 127 3.910 -10.163 -4.791 1.00 0.00 H -ATOM 2091 HD21 LEU A 127 2.523 -6.528 -3.452 1.00 0.00 H -ATOM 2092 HD22 LEU A 127 1.730 -8.090 -3.459 1.00 0.00 H -ATOM 2093 HD23 LEU A 127 2.693 -7.614 -2.086 1.00 0.00 H -ATOM 2094 H LEU A 127 6.549 -9.535 -1.176 1.00 0.00 H -ATOM 2095 N PRO A 128 7.699 -7.272 -3.650 1.00 86.20 N -ATOM 2096 CA PRO A 128 8.256 -6.168 -4.458 1.00 84.78 C -ATOM 2097 C PRO A 128 9.022 -6.502 -5.746 1.00 82.20 C -ATOM 2098 O PRO A 128 8.887 -5.740 -6.694 1.00 81.39 O -ATOM 2099 CB PRO A 128 9.112 -5.361 -3.476 1.00 84.32 C -ATOM 2100 CG PRO A 128 8.363 -5.515 -2.169 1.00 86.25 C -ATOM 2101 CD PRO A 128 7.909 -6.966 -2.233 1.00 86.44 C -ATOM 2102 HA PRO A 128 7.408 -5.539 -4.724 1.00 0.00 H -ATOM 2103 HB3 PRO A 128 9.224 -4.316 -3.769 1.00 0.00 H -ATOM 2104 HB2 PRO A 128 10.109 -5.794 -3.385 1.00 0.00 H -ATOM 2105 HG3 PRO A 128 7.493 -4.856 -2.163 1.00 0.00 H -ATOM 2106 HG2 PRO A 128 8.966 -5.290 -1.289 1.00 0.00 H -ATOM 2107 HD2 PRO A 128 8.716 -7.601 -1.871 1.00 0.00 H -ATOM 2108 HD3 PRO A 128 7.024 -7.116 -1.617 1.00 0.00 H -ATOM 2109 N ARG A 129 9.780 -7.609 -5.805 1.00 79.64 N -ATOM 2110 CA ARG A 129 10.547 -7.973 -7.006 1.00 77.52 C -ATOM 2111 C ARG A 129 9.694 -8.492 -8.180 1.00 73.96 C -ATOM 2112 O ARG A 129 10.109 -8.309 -9.325 1.00 73.42 O -ATOM 2113 CB ARG A 129 11.688 -8.936 -6.626 1.00 78.43 C -ATOM 2114 CG ARG A 129 12.789 -8.227 -5.817 1.00 81.81 C -ATOM 2115 CD ARG A 129 13.693 -7.342 -6.697 1.00 85.36 C -ATOM 2116 NE ARG A 129 14.515 -6.417 -5.909 1.00 87.58 N -ATOM 2117 CZ ARG A 129 14.165 -5.167 -5.559 1.00 86.50 C -ATOM 2118 NH1 ARG A 129 12.977 -4.645 -5.904 1.00 88.64 N -ATOM 2119 NH2 ARG A 129 15.030 -4.425 -4.858 1.00 85.39 N -ATOM 2120 H ARG A 129 9.847 -8.227 -5.008 1.00 0.00 H -ATOM 2121 HA ARG A 129 11.002 -7.053 -7.375 1.00 0.00 H -ATOM 2122 HB3 ARG A 129 12.137 -9.372 -7.520 1.00 0.00 H -ATOM 2123 HB2 ARG A 129 11.282 -9.772 -6.054 1.00 0.00 H -ATOM 2124 HG3 ARG A 129 13.422 -9.026 -5.429 1.00 0.00 H -ATOM 2125 HG2 ARG A 129 12.409 -7.700 -4.941 1.00 0.00 H -ATOM 2126 HD3 ARG A 129 13.211 -6.886 -7.561 1.00 0.00 H -ATOM 2127 HD2 ARG A 129 14.445 -8.011 -7.116 1.00 0.00 H -ATOM 2128 HE ARG A 129 15.401 -6.778 -5.586 1.00 0.00 H -ATOM 2129 HH12 ARG A 129 12.731 -3.702 -5.636 1.00 0.00 H -ATOM 2130 HH11 ARG A 129 12.320 -5.195 -6.438 1.00 0.00 H -ATOM 2131 HH22 ARG A 129 14.824 -3.457 -4.639 1.00 0.00 H -ATOM 2132 HH21 ARG A 129 15.927 -4.801 -4.586 1.00 0.00 H -ATOM 2133 N GLY A 130 8.511 -9.062 -7.896 1.00 68.96 N -ATOM 2134 CA GLY A 130 7.521 -9.399 -8.920 1.00 64.52 C -ATOM 2135 C GLY A 130 6.682 -8.163 -9.272 1.00 60.87 C -ATOM 2136 O GLY A 130 6.375 -7.947 -10.444 1.00 59.23 O -ATOM 2137 H GLY A 130 8.229 -9.171 -6.932 1.00 0.00 H -ATOM 2138 HA3 GLY A 130 6.863 -10.180 -8.538 1.00 0.00 H -ATOM 2139 HA2 GLY A 130 7.998 -9.790 -9.819 1.00 0.00 H -ATOM 2140 N MET A 131 6.337 -7.349 -8.258 1.00 55.35 N -ATOM 2141 CA MET A 131 5.522 -6.140 -8.366 1.00 52.74 C -ATOM 2142 C MET A 131 6.183 -5.009 -9.179 1.00 50.36 C -ATOM 2143 O MET A 131 5.499 -4.398 -9.996 1.00 50.22 O -ATOM 2144 CB MET A 131 5.078 -5.719 -6.944 1.00 52.06 C -ATOM 2145 CG MET A 131 4.504 -4.302 -6.816 1.00 52.58 C -ATOM 2146 SD MET A 131 3.656 -3.928 -5.263 1.00 57.02 S -ATOM 2147 CE MET A 131 3.279 -2.188 -5.605 1.00 52.47 C -ATOM 2148 H MET A 131 6.619 -7.601 -7.320 1.00 0.00 H -ATOM 2149 HA MET A 131 4.618 -6.411 -8.913 1.00 0.00 H -ATOM 2150 HB3 MET A 131 5.937 -5.783 -6.282 1.00 0.00 H -ATOM 2151 HB2 MET A 131 4.364 -6.442 -6.554 1.00 0.00 H -ATOM 2152 HG3 MET A 131 3.809 -4.104 -7.632 1.00 0.00 H -ATOM 2153 HG2 MET A 131 5.324 -3.591 -6.899 1.00 0.00 H -ATOM 2154 HE1 MET A 131 2.781 -1.726 -4.755 1.00 0.00 H -ATOM 2155 HE2 MET A 131 4.197 -1.635 -5.804 1.00 0.00 H -ATOM 2156 HE3 MET A 131 2.627 -2.102 -6.474 1.00 0.00 H -ATOM 2157 N VAL A 132 7.487 -4.763 -8.962 1.00 48.87 N -ATOM 2158 CA VAL A 132 8.294 -3.757 -9.665 1.00 49.35 C -ATOM 2159 C VAL A 132 8.451 -4.051 -11.170 1.00 48.69 C -ATOM 2160 O VAL A 132 8.425 -3.113 -11.966 1.00 46.69 O -ATOM 2161 CB VAL A 132 9.694 -3.594 -8.992 1.00 49.83 C -ATOM 2162 CG1 VAL A 132 10.808 -2.950 -9.850 1.00 51.17 C -ATOM 2163 CG2 VAL A 132 9.552 -2.833 -7.660 1.00 50.76 C -ATOM 2164 H VAL A 132 7.974 -5.292 -8.249 1.00 0.00 H -ATOM 2165 HA VAL A 132 7.764 -2.806 -9.582 1.00 0.00 H -ATOM 2166 HB VAL A 132 10.059 -4.592 -8.745 1.00 0.00 H -ATOM 2167 HG11 VAL A 132 11.691 -2.726 -9.250 1.00 0.00 H -ATOM 2168 HG12 VAL A 132 11.134 -3.613 -10.651 1.00 0.00 H -ATOM 2169 HG13 VAL A 132 10.477 -2.018 -10.307 1.00 0.00 H -ATOM 2170 HG21 VAL A 132 10.507 -2.764 -7.139 1.00 0.00 H -ATOM 2171 HG22 VAL A 132 9.171 -1.826 -7.814 1.00 0.00 H -ATOM 2172 HG23 VAL A 132 8.847 -3.310 -6.983 1.00 0.00 H -ATOM 2173 N LYS A 133 8.557 -5.342 -11.530 1.00 48.34 N -ATOM 2174 CA LYS A 133 8.555 -5.809 -12.915 1.00 48.30 C -ATOM 2175 C LYS A 133 7.175 -5.631 -13.574 1.00 48.23 C -ATOM 2176 O LYS A 133 7.110 -5.168 -14.711 1.00 45.86 O -ATOM 2177 CB LYS A 133 9.029 -7.274 -12.951 1.00 48.73 C -ATOM 2178 CG LYS A 133 9.177 -7.848 -14.373 1.00 51.59 C -ATOM 2179 CD LYS A 133 9.566 -9.327 -14.410 1.00 53.41 C -ATOM 2180 CE LYS A 133 10.883 -9.644 -13.686 1.00 55.96 C -ATOM 2181 NZ LYS A 133 11.345 -11.006 -13.978 1.00 59.17 N -ATOM 2182 H LYS A 133 8.569 -6.057 -10.816 1.00 0.00 H -ATOM 2183 HA LYS A 133 9.276 -5.208 -13.473 1.00 0.00 H -ATOM 2184 HB3 LYS A 133 8.342 -7.900 -12.380 1.00 0.00 H -ATOM 2185 HB2 LYS A 133 9.990 -7.337 -12.441 1.00 0.00 H -ATOM 2186 HG3 LYS A 133 9.915 -7.267 -14.925 1.00 0.00 H -ATOM 2187 HG2 LYS A 133 8.242 -7.743 -14.920 1.00 0.00 H -ATOM 2188 HD3 LYS A 133 9.632 -9.651 -15.447 1.00 0.00 H -ATOM 2189 HD2 LYS A 133 8.749 -9.895 -13.970 1.00 0.00 H -ATOM 2190 HE3 LYS A 133 10.770 -9.534 -12.607 1.00 0.00 H -ATOM 2191 HE2 LYS A 133 11.660 -8.956 -14.009 1.00 0.00 H -ATOM 2192 HZ1 LYS A 133 12.180 -11.208 -13.440 1.00 0.00 H -ATOM 2193 HZ2 LYS A 133 10.615 -11.666 -13.738 1.00 0.00 H -ATOM 2194 HZ3 LYS A 133 11.553 -11.084 -14.965 1.00 0.00 H -ATOM 2195 N SER A 134 6.103 -5.977 -12.841 1.00 47.46 N -ATOM 2196 CA SER A 134 4.714 -5.854 -13.292 1.00 46.31 C -ATOM 2197 C SER A 134 4.298 -4.389 -13.538 1.00 47.15 C -ATOM 2198 O SER A 134 3.622 -4.121 -14.530 1.00 47.13 O -ATOM 2199 CB SER A 134 3.780 -6.528 -12.271 1.00 46.14 C -ATOM 2200 OG SER A 134 4.023 -7.916 -12.197 1.00 47.47 O -ATOM 2201 H SER A 134 6.237 -6.354 -11.913 1.00 0.00 H -ATOM 2202 HA SER A 134 4.622 -6.384 -14.242 1.00 0.00 H -ATOM 2203 HB3 SER A 134 2.741 -6.403 -12.570 1.00 0.00 H -ATOM 2204 HB2 SER A 134 3.884 -6.091 -11.278 1.00 0.00 H -ATOM 2205 HG SER A 134 4.788 -8.063 -11.629 1.00 0.00 H -ATOM 2206 N LEU A 135 4.758 -3.475 -12.664 1.00 45.69 N -ATOM 2207 CA LEU A 135 4.625 -2.022 -12.789 1.00 46.04 C -ATOM 2208 C LEU A 135 5.351 -1.482 -14.029 1.00 46.59 C -ATOM 2209 O LEU A 135 4.722 -0.767 -14.806 1.00 47.75 O -ATOM 2210 CB LEU A 135 5.167 -1.334 -11.515 1.00 45.55 C -ATOM 2211 CG LEU A 135 4.197 -1.373 -10.316 1.00 44.29 C -ATOM 2212 CD1 LEU A 135 4.961 -1.188 -8.992 1.00 39.87 C -ATOM 2213 CD2 LEU A 135 3.049 -0.351 -10.478 1.00 35.61 C -ATOM 2214 H LEU A 135 5.284 -3.794 -11.860 1.00 0.00 H -ATOM 2215 HA LEU A 135 3.564 -1.789 -12.898 1.00 0.00 H -ATOM 2216 HB3 LEU A 135 5.426 -0.292 -11.715 1.00 0.00 H -ATOM 2217 HB2 LEU A 135 6.108 -1.814 -11.244 1.00 0.00 H -ATOM 2218 HG LEU A 135 3.745 -2.365 -10.276 1.00 0.00 H -ATOM 2219 HD11 LEU A 135 4.455 -0.532 -8.285 1.00 0.00 H -ATOM 2220 HD12 LEU A 135 5.082 -2.145 -8.497 1.00 0.00 H -ATOM 2221 HD13 LEU A 135 5.962 -0.794 -9.153 1.00 0.00 H -ATOM 2222 HD21 LEU A 135 2.945 0.310 -9.621 1.00 0.00 H -ATOM 2223 HD22 LEU A 135 3.188 0.286 -11.351 1.00 0.00 H -ATOM 2224 HD23 LEU A 135 2.089 -0.848 -10.593 1.00 0.00 H -ATOM 2225 N LEU A 136 6.637 -1.847 -14.200 1.00 46.97 N -ATOM 2226 CA LEU A 136 7.478 -1.418 -15.323 1.00 48.43 C -ATOM 2227 C LEU A 136 6.929 -1.854 -16.692 1.00 47.96 C -ATOM 2228 O LEU A 136 6.947 -1.040 -17.614 1.00 49.40 O -ATOM 2229 CB LEU A 136 8.935 -1.895 -15.110 1.00 49.60 C -ATOM 2230 CG LEU A 136 9.933 -1.489 -16.226 1.00 51.40 C -ATOM 2231 CD1 LEU A 136 10.086 0.042 -16.349 1.00 51.34 C -ATOM 2232 CD2 LEU A 136 11.282 -2.212 -16.057 1.00 47.15 C -ATOM 2233 H LEU A 136 7.082 -2.440 -13.513 1.00 0.00 H -ATOM 2234 HA LEU A 136 7.475 -0.327 -15.308 1.00 0.00 H -ATOM 2235 HB3 LEU A 136 8.932 -2.983 -15.023 1.00 0.00 H -ATOM 2236 HB2 LEU A 136 9.302 -1.523 -14.152 1.00 0.00 H -ATOM 2237 HG LEU A 136 9.549 -1.832 -17.185 1.00 0.00 H -ATOM 2238 HD11 LEU A 136 11.119 0.356 -16.501 1.00 0.00 H -ATOM 2239 HD12 LEU A 136 9.519 0.413 -17.202 1.00 0.00 H -ATOM 2240 HD13 LEU A 136 9.718 0.562 -15.464 1.00 0.00 H -ATOM 2241 HD21 LEU A 136 12.127 -1.531 -16.091 1.00 0.00 H -ATOM 2242 HD22 LEU A 136 11.336 -2.755 -15.114 1.00 0.00 H -ATOM 2243 HD23 LEU A 136 11.440 -2.938 -16.853 1.00 0.00 H -ATOM 2244 N TYR A 137 6.438 -3.102 -16.796 1.00 48.25 N -ATOM 2245 CA TYR A 137 5.853 -3.645 -18.024 1.00 48.33 C -ATOM 2246 C TYR A 137 4.588 -2.887 -18.462 1.00 48.21 C -ATOM 2247 O TYR A 137 4.455 -2.583 -19.645 1.00 47.90 O -ATOM 2248 CB TYR A 137 5.563 -5.153 -17.870 1.00 48.12 C -ATOM 2249 CG TYR A 137 5.151 -5.815 -19.175 1.00 50.39 C -ATOM 2250 CD1 TYR A 137 6.129 -6.104 -20.149 1.00 51.12 C -ATOM 2251 CD2 TYR A 137 3.792 -6.077 -19.448 1.00 52.98 C -ATOM 2252 CE1 TYR A 137 5.752 -6.639 -21.395 1.00 55.60 C -ATOM 2253 CE2 TYR A 137 3.414 -6.607 -20.697 1.00 54.12 C -ATOM 2254 CZ TYR A 137 4.393 -6.884 -21.672 1.00 57.97 C -ATOM 2255 OH TYR A 137 4.023 -7.385 -22.886 1.00 60.96 O -ATOM 2256 H TYR A 137 6.466 -3.721 -15.996 1.00 0.00 H -ATOM 2257 HA TYR A 137 6.600 -3.525 -18.811 1.00 0.00 H -ATOM 2258 HB3 TYR A 137 4.794 -5.319 -17.114 1.00 0.00 H -ATOM 2259 HB2 TYR A 137 6.446 -5.671 -17.502 1.00 0.00 H -ATOM 2260 HD1 TYR A 137 7.170 -5.894 -19.953 1.00 0.00 H -ATOM 2261 HD2 TYR A 137 3.033 -5.846 -18.714 1.00 0.00 H -ATOM 2262 HE1 TYR A 137 6.509 -6.847 -22.138 1.00 0.00 H -ATOM 2263 HE2 TYR A 137 2.370 -6.788 -20.909 1.00 0.00 H -ATOM 2264 HH TYR A 137 4.767 -7.546 -23.470 1.00 0.00 H -ATOM 2265 N GLN A 138 3.706 -2.583 -17.496 1.00 46.87 N -ATOM 2266 CA GLN A 138 2.465 -1.842 -17.711 1.00 46.59 C -ATOM 2267 C GLN A 138 2.682 -0.348 -18.016 1.00 45.45 C -ATOM 2268 O GLN A 138 1.927 0.205 -18.814 1.00 48.97 O -ATOM 2269 CB GLN A 138 1.535 -2.051 -16.506 1.00 45.39 C -ATOM 2270 CG GLN A 138 0.958 -3.477 -16.428 1.00 45.89 C -ATOM 2271 CD GLN A 138 0.028 -3.676 -15.230 1.00 48.73 C -ATOM 2272 OE1 GLN A 138 -0.863 -2.866 -14.985 1.00 46.45 O -ATOM 2273 NE2 GLN A 138 0.199 -4.781 -14.504 1.00 46.33 N -ATOM 2274 H GLN A 138 3.894 -2.867 -16.544 1.00 0.00 H -ATOM 2275 HA GLN A 138 1.974 -2.270 -18.588 1.00 0.00 H -ATOM 2276 HB3 GLN A 138 0.712 -1.346 -16.581 1.00 0.00 H -ATOM 2277 HB2 GLN A 138 2.065 -1.812 -15.583 1.00 0.00 H -ATOM 2278 HG3 GLN A 138 1.760 -4.216 -16.404 1.00 0.00 H -ATOM 2279 HG2 GLN A 138 0.379 -3.683 -17.326 1.00 0.00 H -ATOM 2280 HE22 GLN A 138 -0.426 -4.981 -13.735 1.00 0.00 H -ATOM 2281 HE21 GLN A 138 0.932 -5.439 -14.727 1.00 0.00 H -ATOM 2282 N ILE A 139 3.730 0.261 -17.431 1.00 44.30 N -ATOM 2283 CA ILE A 139 4.191 1.615 -17.759 1.00 44.52 C -ATOM 2284 C ILE A 139 4.714 1.700 -19.207 1.00 45.40 C -ATOM 2285 O ILE A 139 4.319 2.612 -19.930 1.00 43.80 O -ATOM 2286 CB ILE A 139 5.286 2.119 -16.767 1.00 44.44 C -ATOM 2287 CG1 ILE A 139 4.685 2.400 -15.372 1.00 45.08 C -ATOM 2288 CG2 ILE A 139 6.087 3.359 -17.231 1.00 42.22 C -ATOM 2289 CD1 ILE A 139 5.726 2.402 -14.241 1.00 43.54 C -ATOM 2290 H ILE A 139 4.292 -0.251 -16.764 1.00 0.00 H -ATOM 2291 HA ILE A 139 3.332 2.281 -17.675 1.00 0.00 H -ATOM 2292 HB ILE A 139 6.004 1.306 -16.650 1.00 0.00 H -ATOM 2293 HG13 ILE A 139 3.922 1.661 -15.132 1.00 0.00 H -ATOM 2294 HG12 ILE A 139 4.159 3.356 -15.390 1.00 0.00 H -ATOM 2295 HG21 ILE A 139 6.776 3.700 -16.458 1.00 0.00 H -ATOM 2296 HG22 ILE A 139 6.696 3.147 -18.109 1.00 0.00 H -ATOM 2297 HG23 ILE A 139 5.425 4.191 -17.471 1.00 0.00 H -ATOM 2298 HD11 ILE A 139 5.414 1.745 -13.429 1.00 0.00 H -ATOM 2299 HD12 ILE A 139 6.706 2.057 -14.574 1.00 0.00 H -ATOM 2300 HD13 ILE A 139 5.854 3.403 -13.830 1.00 0.00 H -ATOM 2301 N LEU A 140 5.550 0.726 -19.611 1.00 45.39 N -ATOM 2302 CA LEU A 140 6.082 0.591 -20.969 1.00 47.80 C -ATOM 2303 C LEU A 140 4.994 0.329 -22.024 1.00 47.10 C -ATOM 2304 O LEU A 140 5.107 0.871 -23.119 1.00 43.62 O -ATOM 2305 CB LEU A 140 7.141 -0.531 -21.002 1.00 48.24 C -ATOM 2306 CG LEU A 140 8.505 -0.134 -20.402 1.00 46.29 C -ATOM 2307 CD1 LEU A 140 9.359 -1.384 -20.133 1.00 45.06 C -ATOM 2308 CD2 LEU A 140 9.254 0.874 -21.297 1.00 45.18 C -ATOM 2309 H LEU A 140 5.834 0.012 -18.953 1.00 0.00 H -ATOM 2310 HA LEU A 140 6.558 1.537 -21.233 1.00 0.00 H -ATOM 2311 HB3 LEU A 140 7.310 -0.847 -22.031 1.00 0.00 H -ATOM 2312 HB2 LEU A 140 6.745 -1.408 -20.490 1.00 0.00 H -ATOM 2313 HG LEU A 140 8.330 0.342 -19.437 1.00 0.00 H -ATOM 2314 HD11 LEU A 140 10.238 -1.138 -19.536 1.00 0.00 H -ATOM 2315 HD12 LEU A 140 8.795 -2.141 -19.589 1.00 0.00 H -ATOM 2316 HD13 LEU A 140 9.699 -1.838 -21.063 1.00 0.00 H -ATOM 2317 HD21 LEU A 140 10.312 0.630 -21.393 1.00 0.00 H -ATOM 2318 HD22 LEU A 140 8.833 0.910 -22.301 1.00 0.00 H -ATOM 2319 HD23 LEU A 140 9.192 1.882 -20.893 1.00 0.00 H -ATOM 2320 N ASP A 141 3.964 -0.463 -21.677 1.00 48.40 N -ATOM 2321 CA ASP A 141 2.824 -0.796 -22.537 1.00 48.99 C -ATOM 2322 C ASP A 141 1.906 0.426 -22.756 1.00 50.85 C -ATOM 2323 O ASP A 141 1.476 0.662 -23.887 1.00 52.32 O -ATOM 2324 CB ASP A 141 2.052 -2.015 -21.968 1.00 50.08 C -ATOM 2325 CG ASP A 141 1.041 -2.681 -22.913 1.00 51.33 C -ATOM 2326 OD1 ASP A 141 0.997 -2.319 -24.109 1.00 50.04 O -ATOM 2327 OD2 ASP A 141 0.334 -3.585 -22.421 1.00 49.97 O -ATOM 2328 H ASP A 141 3.966 -0.897 -20.763 1.00 0.00 H -ATOM 2329 HA ASP A 141 3.230 -1.074 -23.511 1.00 0.00 H -ATOM 2330 HB3 ASP A 141 1.520 -1.706 -21.067 1.00 0.00 H -ATOM 2331 HB2 ASP A 141 2.770 -2.782 -21.680 1.00 0.00 H -ATOM 2332 N GLY A 142 1.654 1.202 -21.686 1.00 51.07 N -ATOM 2333 CA GLY A 142 0.825 2.406 -21.726 1.00 49.89 C -ATOM 2334 C GLY A 142 1.510 3.538 -22.506 1.00 49.02 C -ATOM 2335 O GLY A 142 0.842 4.203 -23.296 1.00 47.55 O -ATOM 2336 H GLY A 142 2.041 0.942 -20.789 1.00 0.00 H -ATOM 2337 HA3 GLY A 142 0.624 2.735 -20.708 1.00 0.00 H -ATOM 2338 HA2 GLY A 142 -0.141 2.179 -22.178 1.00 0.00 H -ATOM 2339 N ILE A 143 2.831 3.730 -22.328 1.00 49.08 N -ATOM 2340 CA ILE A 143 3.627 4.710 -23.077 1.00 49.75 C -ATOM 2341 C ILE A 143 3.870 4.295 -24.543 1.00 49.21 C -ATOM 2342 O ILE A 143 3.896 5.178 -25.398 1.00 48.82 O -ATOM 2343 CB ILE A 143 4.981 5.043 -22.371 1.00 50.72 C -ATOM 2344 CG1 ILE A 143 4.762 5.766 -21.020 1.00 55.85 C -ATOM 2345 CG2 ILE A 143 5.991 5.843 -23.222 1.00 49.32 C -ATOM 2346 CD1 ILE A 143 3.941 7.065 -21.079 1.00 59.87 C -ATOM 2347 H ILE A 143 3.335 3.162 -21.659 1.00 0.00 H -ATOM 2348 HA ILE A 143 3.040 5.629 -23.131 1.00 0.00 H -ATOM 2349 HB ILE A 143 5.465 4.094 -22.133 1.00 0.00 H -ATOM 2350 HG13 ILE A 143 5.723 5.967 -20.548 1.00 0.00 H -ATOM 2351 HG12 ILE A 143 4.259 5.085 -20.342 1.00 0.00 H -ATOM 2352 HG21 ILE A 143 6.860 6.144 -22.640 1.00 0.00 H -ATOM 2353 HG22 ILE A 143 6.371 5.259 -24.061 1.00 0.00 H -ATOM 2354 HG23 ILE A 143 5.537 6.750 -23.620 1.00 0.00 H -ATOM 2355 HD11 ILE A 143 4.075 7.651 -20.171 1.00 0.00 H -ATOM 2356 HD12 ILE A 143 4.228 7.695 -21.921 1.00 0.00 H -ATOM 2357 HD13 ILE A 143 2.876 6.852 -21.163 1.00 0.00 H -ATOM 2358 N HID A 144 3.985 2.982 -24.823 1.00 50.17 N -ATOM 2359 CA HID A 144 4.063 2.439 -26.184 1.00 51.07 C -ATOM 2360 C HID A 144 2.794 2.719 -27.004 1.00 48.66 C -ATOM 2361 O HID A 144 2.917 3.068 -28.176 1.00 46.44 O -ATOM 2362 CB HID A 144 4.390 0.928 -26.164 1.00 51.01 C -ATOM 2363 CG HID A 144 4.405 0.275 -27.527 1.00 56.82 C -ATOM 2364 ND1 HID A 144 3.671 -0.859 -27.824 1.00 60.29 N -ATOM 2365 CD2 HID A 144 5.032 0.626 -28.703 1.00 61.32 C -ATOM 2366 CE1 HID A 144 3.857 -1.123 -29.119 1.00 65.42 C -ATOM 2367 NE2 HID A 144 4.666 -0.259 -29.720 1.00 64.08 N -ATOM 2368 H HID A 144 3.983 2.305 -24.072 1.00 0.00 H -ATOM 2369 HA HID A 144 4.877 2.955 -26.693 1.00 0.00 H -ATOM 2370 HB3 HID A 144 3.676 0.399 -25.533 1.00 0.00 H -ATOM 2371 HB2 HID A 144 5.370 0.764 -25.717 1.00 0.00 H -ATOM 2372 HD1 HID A 144 3.058 -1.360 -27.194 1.00 0.00 H -ATOM 2373 HD2 HID A 144 5.690 1.459 -28.900 1.00 0.00 H -ATOM 2374 HE1 HID A 144 3.384 -1.948 -29.632 1.00 0.00 H -ATOM 2375 N TYR A 145 1.614 2.598 -26.370 1.00 46.92 N -ATOM 2376 CA TYR A 145 0.331 2.937 -26.982 1.00 47.51 C -ATOM 2377 C TYR A 145 0.231 4.426 -27.355 1.00 48.69 C -ATOM 2378 O TYR A 145 -0.195 4.734 -28.468 1.00 48.29 O -ATOM 2379 CB TYR A 145 -0.829 2.488 -26.071 1.00 47.25 C -ATOM 2380 CG TYR A 145 -2.196 2.903 -26.586 1.00 45.22 C -ATOM 2381 CD1 TYR A 145 -2.789 2.193 -27.650 1.00 47.44 C -ATOM 2382 CD2 TYR A 145 -2.844 4.035 -26.049 1.00 44.33 C -ATOM 2383 CE1 TYR A 145 -4.013 2.627 -28.192 1.00 45.28 C -ATOM 2384 CE2 TYR A 145 -4.074 4.460 -26.583 1.00 45.69 C -ATOM 2385 CZ TYR A 145 -4.648 3.769 -27.668 1.00 44.76 C -ATOM 2386 OH TYR A 145 -5.818 4.209 -28.215 1.00 44.71 O -ATOM 2387 H TYR A 145 1.592 2.308 -25.401 1.00 0.00 H -ATOM 2388 HA TYR A 145 0.259 2.364 -27.909 1.00 0.00 H -ATOM 2389 HB3 TYR A 145 -0.700 2.894 -25.068 1.00 0.00 H -ATOM 2390 HB2 TYR A 145 -0.810 1.404 -25.958 1.00 0.00 H -ATOM 2391 HD1 TYR A 145 -2.294 1.328 -28.068 1.00 0.00 H -ATOM 2392 HD2 TYR A 145 -2.394 4.587 -25.237 1.00 0.00 H -ATOM 2393 HE1 TYR A 145 -4.453 2.088 -29.018 1.00 0.00 H -ATOM 2394 HE2 TYR A 145 -4.567 5.322 -26.163 1.00 0.00 H -ATOM 2395 HH TYR A 145 -6.126 3.656 -28.938 1.00 0.00 H -ATOM 2396 N LEU A 146 0.648 5.311 -26.433 1.00 48.21 N -ATOM 2397 CA LEU A 146 0.689 6.757 -26.644 1.00 49.39 C -ATOM 2398 C LEU A 146 1.652 7.137 -27.784 1.00 48.97 C -ATOM 2399 O LEU A 146 1.233 7.854 -28.690 1.00 48.48 O -ATOM 2400 CB LEU A 146 1.046 7.475 -25.320 1.00 48.79 C -ATOM 2401 CG LEU A 146 -0.026 7.364 -24.209 1.00 48.84 C -ATOM 2402 CD1 LEU A 146 0.533 7.832 -22.846 1.00 52.40 C -ATOM 2403 CD2 LEU A 146 -1.342 8.079 -24.584 1.00 45.02 C -ATOM 2404 H LEU A 146 0.985 4.979 -25.540 1.00 0.00 H -ATOM 2405 HA LEU A 146 -0.309 7.071 -26.953 1.00 0.00 H -ATOM 2406 HB3 LEU A 146 1.225 8.533 -25.506 1.00 0.00 H -ATOM 2407 HB2 LEU A 146 1.992 7.076 -24.953 1.00 0.00 H -ATOM 2408 HG LEU A 146 -0.274 6.311 -24.095 1.00 0.00 H -ATOM 2409 HD11 LEU A 146 0.502 7.019 -22.120 1.00 0.00 H -ATOM 2410 HD12 LEU A 146 1.571 8.156 -22.919 1.00 0.00 H -ATOM 2411 HD13 LEU A 146 -0.023 8.665 -22.417 1.00 0.00 H -ATOM 2412 HD21 LEU A 146 -1.695 8.761 -23.811 1.00 0.00 H -ATOM 2413 HD22 LEU A 146 -1.239 8.665 -25.496 1.00 0.00 H -ATOM 2414 HD23 LEU A 146 -2.139 7.354 -24.753 1.00 0.00 H -ATOM 2415 N HIE A 147 2.889 6.608 -27.754 1.00 48.79 N -ATOM 2416 CA HIE A 147 3.929 6.824 -28.766 1.00 48.85 C -ATOM 2417 C HIE A 147 3.570 6.299 -30.169 1.00 48.04 C -ATOM 2418 O HIE A 147 3.927 6.952 -31.149 1.00 48.29 O -ATOM 2419 CB HIE A 147 5.264 6.213 -28.291 1.00 47.82 C -ATOM 2420 CG HIE A 147 5.973 6.947 -27.178 1.00 46.89 C -ATOM 2421 ND1 HIE A 147 7.197 6.502 -26.667 1.00 43.40 N -ATOM 2422 CD2 HIE A 147 5.620 8.110 -26.521 1.00 43.88 C -ATOM 2423 CE1 HIE A 147 7.529 7.394 -25.743 1.00 43.96 C -ATOM 2424 NE2 HIE A 147 6.633 8.372 -25.617 1.00 37.69 N -ATOM 2425 H HIE A 147 3.149 6.015 -26.974 1.00 0.00 H -ATOM 2426 HA HIE A 147 4.064 7.902 -28.875 1.00 0.00 H -ATOM 2427 HB3 HIE A 147 5.966 6.159 -29.122 1.00 0.00 H -ATOM 2428 HB2 HIE A 147 5.107 5.182 -27.970 1.00 0.00 H -ATOM 2429 HD2 HIE A 147 4.764 8.756 -26.622 1.00 0.00 H -ATOM 2430 HE1 HIE A 147 8.427 7.324 -25.149 1.00 0.00 H -ATOM 2431 HE2 HIE A 147 6.675 9.155 -24.972 1.00 0.00 H -ATOM 2432 N ALA A 148 2.846 5.170 -30.253 1.00 46.74 N -ATOM 2433 CA ALA A 148 2.334 4.606 -31.507 1.00 47.66 C -ATOM 2434 C ALA A 148 1.299 5.506 -32.210 1.00 48.93 C -ATOM 2435 O ALA A 148 1.229 5.489 -33.438 1.00 48.44 O -ATOM 2436 CB ALA A 148 1.749 3.212 -31.234 1.00 42.79 C -ATOM 2437 H ALA A 148 2.606 4.667 -29.408 1.00 0.00 H -ATOM 2438 HA ALA A 148 3.180 4.487 -32.186 1.00 0.00 H -ATOM 2439 HB1 ALA A 148 1.346 2.765 -32.144 1.00 0.00 H -ATOM 2440 HB2 ALA A 148 2.512 2.533 -30.852 1.00 0.00 H -ATOM 2441 HB3 ALA A 148 0.943 3.252 -30.501 1.00 0.00 H -ATOM 2442 N ASN A 149 0.555 6.299 -31.419 1.00 50.22 N -ATOM 2443 CA ASN A 149 -0.400 7.319 -31.867 1.00 50.60 C -ATOM 2444 C ASN A 149 0.233 8.730 -31.927 1.00 51.73 C -ATOM 2445 O ASN A 149 -0.492 9.682 -32.211 1.00 52.80 O -ATOM 2446 CB ASN A 149 -1.623 7.283 -30.916 1.00 51.28 C -ATOM 2447 CG ASN A 149 -2.511 6.053 -31.138 1.00 46.89 C -ATOM 2448 OD1 ASN A 149 -3.230 5.980 -32.131 1.00 49.17 O -ATOM 2449 ND2 ASN A 149 -2.479 5.089 -30.218 1.00 48.77 N -ATOM 2450 H ASN A 149 0.687 6.241 -30.418 1.00 0.00 H -ATOM 2451 HA ASN A 149 -0.729 7.048 -32.872 1.00 0.00 H -ATOM 2452 HB3 ASN A 149 -2.265 8.147 -31.093 1.00 0.00 H -ATOM 2453 HB2 ASN A 149 -1.311 7.352 -29.872 1.00 0.00 H -ATOM 2454 HD22 ASN A 149 -3.061 4.271 -30.324 1.00 0.00 H -ATOM 2455 HD21 ASN A 149 -1.847 5.147 -29.429 1.00 0.00 H -ATOM 2456 N TRP A 150 1.550 8.853 -31.667 1.00 53.29 N -ATOM 2457 CA TRP A 150 2.333 10.099 -31.645 1.00 53.19 C -ATOM 2458 C TRP A 150 1.907 11.127 -30.574 1.00 52.03 C -ATOM 2459 O TRP A 150 2.139 12.325 -30.739 1.00 52.58 O -ATOM 2460 CB TRP A 150 2.501 10.693 -33.066 1.00 55.91 C -ATOM 2461 CG TRP A 150 3.519 9.994 -33.912 1.00 59.21 C -ATOM 2462 CD1 TRP A 150 3.299 8.938 -34.727 1.00 63.22 C -ATOM 2463 CD2 TRP A 150 4.957 10.245 -33.956 1.00 66.54 C -ATOM 2464 NE1 TRP A 150 4.493 8.543 -35.298 1.00 67.93 N -ATOM 2465 CE2 TRP A 150 5.552 9.312 -34.857 1.00 68.26 C -ATOM 2466 CE3 TRP A 150 5.820 11.171 -33.324 1.00 70.24 C -ATOM 2467 CZ2 TRP A 150 6.934 9.303 -35.122 1.00 70.79 C -ATOM 2468 CZ3 TRP A 150 7.206 11.173 -33.582 1.00 72.99 C -ATOM 2469 CH2 TRP A 150 7.763 10.242 -34.479 1.00 73.10 C -ATOM 2470 H TRP A 150 2.075 8.015 -31.453 1.00 0.00 H -ATOM 2471 HA TRP A 150 3.330 9.812 -31.307 1.00 0.00 H -ATOM 2472 HB3 TRP A 150 2.844 11.726 -33.017 1.00 0.00 H -ATOM 2473 HB2 TRP A 150 1.550 10.731 -33.597 1.00 0.00 H -ATOM 2474 HD1 TRP A 150 2.333 8.484 -34.892 1.00 0.00 H -ATOM 2475 HE1 TRP A 150 4.553 7.777 -35.954 1.00 0.00 H -ATOM 2476 HE3 TRP A 150 5.409 11.892 -32.633 1.00 0.00 H -ATOM 2477 HZ2 TRP A 150 7.354 8.585 -35.810 1.00 0.00 H -ATOM 2478 HZ3 TRP A 150 7.844 11.892 -33.088 1.00 0.00 H -ATOM 2479 HH2 TRP A 150 8.825 10.248 -34.675 1.00 0.00 H -ATOM 2480 N VAL A 151 1.349 10.629 -29.460 1.00 51.17 N -ATOM 2481 CA VAL A 151 1.097 11.391 -28.242 1.00 49.42 C -ATOM 2482 C VAL A 151 2.299 11.188 -27.301 1.00 49.43 C -ATOM 2483 O VAL A 151 2.631 10.048 -26.982 1.00 49.50 O -ATOM 2484 CB VAL A 151 -0.196 10.899 -27.525 1.00 50.28 C -ATOM 2485 CG1 VAL A 151 -0.450 11.573 -26.158 1.00 46.10 C -ATOM 2486 CG2 VAL A 151 -1.435 11.073 -28.424 1.00 46.30 C -ATOM 2487 H VAL A 151 1.205 9.630 -29.385 1.00 0.00 H -ATOM 2488 HA VAL A 151 0.984 12.451 -28.472 1.00 0.00 H -ATOM 2489 HB VAL A 151 -0.101 9.829 -27.337 1.00 0.00 H -ATOM 2490 HG11 VAL A 151 -1.412 11.272 -25.743 1.00 0.00 H -ATOM 2491 HG12 VAL A 151 0.304 11.305 -25.418 1.00 0.00 H -ATOM 2492 HG13 VAL A 151 -0.458 12.660 -26.249 1.00 0.00 H -ATOM 2493 HG21 VAL A 151 -2.340 10.732 -27.921 1.00 0.00 H -ATOM 2494 HG22 VAL A 151 -1.581 12.118 -28.697 1.00 0.00 H -ATOM 2495 HG23 VAL A 151 -1.346 10.496 -29.345 1.00 0.00 H -ATOM 2496 N LEU A 152 2.921 12.292 -26.867 1.00 48.99 N -ATOM 2497 CA LEU A 152 3.981 12.282 -25.858 1.00 47.89 C -ATOM 2498 C LEU A 152 3.367 12.648 -24.501 1.00 47.68 C -ATOM 2499 O LEU A 152 2.463 13.487 -24.453 1.00 47.55 O -ATOM 2500 CB LEU A 152 5.080 13.297 -26.244 1.00 48.34 C -ATOM 2501 CG LEU A 152 5.748 13.049 -27.614 1.00 46.82 C -ATOM 2502 CD1 LEU A 152 6.778 14.153 -27.911 1.00 47.75 C -ATOM 2503 CD2 LEU A 152 6.376 11.645 -27.717 1.00 41.93 C -ATOM 2504 H LEU A 152 2.602 13.204 -27.164 1.00 0.00 H -ATOM 2505 HA LEU A 152 4.430 11.290 -25.773 1.00 0.00 H -ATOM 2506 HB3 LEU A 152 5.849 13.294 -25.470 1.00 0.00 H -ATOM 2507 HB2 LEU A 152 4.656 14.303 -26.246 1.00 0.00 H -ATOM 2508 HG LEU A 152 4.986 13.119 -28.392 1.00 0.00 H -ATOM 2509 HD11 LEU A 152 7.474 13.866 -28.699 1.00 0.00 H -ATOM 2510 HD12 LEU A 152 6.285 15.070 -28.236 1.00 0.00 H -ATOM 2511 HD13 LEU A 152 7.366 14.394 -27.025 1.00 0.00 H -ATOM 2512 HD21 LEU A 152 7.312 11.653 -28.270 1.00 0.00 H -ATOM 2513 HD22 LEU A 152 6.588 11.221 -26.735 1.00 0.00 H -ATOM 2514 HD23 LEU A 152 5.705 10.958 -28.234 1.00 0.00 H -ATOM 2515 N HIE A 153 3.885 12.038 -23.421 1.00 47.67 N -ATOM 2516 CA HIE A 153 3.470 12.356 -22.054 1.00 48.82 C -ATOM 2517 C HIE A 153 4.050 13.701 -21.594 1.00 48.79 C -ATOM 2518 O HIE A 153 3.293 14.544 -21.119 1.00 49.25 O -ATOM 2519 CB HIE A 153 3.845 11.212 -21.096 1.00 48.84 C -ATOM 2520 CG HIE A 153 3.106 11.268 -19.781 1.00 50.60 C -ATOM 2521 ND1 HIE A 153 3.380 12.216 -18.791 1.00 49.94 N -ATOM 2522 CD2 HIE A 153 2.071 10.470 -19.346 1.00 48.91 C -ATOM 2523 CE1 HIE A 153 2.505 11.971 -17.826 1.00 49.67 C -ATOM 2524 NE2 HIE A 153 1.700 10.948 -18.102 1.00 49.87 N -ATOM 2525 H HIE A 153 4.651 11.383 -23.526 1.00 0.00 H -ATOM 2526 HA HIE A 153 2.381 12.439 -22.056 1.00 0.00 H -ATOM 2527 HB3 HIE A 153 4.919 11.199 -20.909 1.00 0.00 H -ATOM 2528 HB2 HIE A 153 3.611 10.253 -21.561 1.00 0.00 H -ATOM 2529 HD2 HIE A 153 1.569 9.649 -19.833 1.00 0.00 H -ATOM 2530 HE1 HIE A 153 2.441 12.550 -16.919 1.00 0.00 H -ATOM 2531 HE2 HIE A 153 0.948 10.606 -17.517 1.00 0.00 H -ATOM 2532 N ARG A 154 5.370 13.880 -21.774 1.00 50.74 N -ATOM 2533 CA ARG A 154 6.131 15.110 -21.522 1.00 51.82 C -ATOM 2534 C ARG A 154 6.315 15.488 -20.032 1.00 52.77 C -ATOM 2535 O ARG A 154 7.020 16.462 -19.772 1.00 52.32 O -ATOM 2536 CB ARG A 154 5.600 16.294 -22.387 1.00 51.87 C -ATOM 2537 CG ARG A 154 5.516 15.950 -23.890 1.00 54.15 C -ATOM 2538 CD ARG A 154 5.174 17.112 -24.836 1.00 54.58 C -ATOM 2539 NE ARG A 154 3.749 17.460 -24.843 1.00 56.89 N -ATOM 2540 CZ ARG A 154 3.146 18.241 -25.758 1.00 61.38 C -ATOM 2541 NH1 ARG A 154 3.800 18.750 -26.808 1.00 63.49 N -ATOM 2542 NH2 ARG A 154 1.849 18.520 -25.625 1.00 60.00 N -ATOM 2543 H ARG A 154 5.914 13.114 -22.153 1.00 0.00 H -ATOM 2544 HA ARG A 154 7.140 14.890 -21.872 1.00 0.00 H -ATOM 2545 HB3 ARG A 154 6.273 17.142 -22.267 1.00 0.00 H -ATOM 2546 HB2 ARG A 154 4.628 16.639 -22.029 1.00 0.00 H -ATOM 2547 HG3 ARG A 154 4.731 15.204 -23.998 1.00 0.00 H -ATOM 2548 HG2 ARG A 154 6.430 15.471 -24.237 1.00 0.00 H -ATOM 2549 HD3 ARG A 154 5.568 16.921 -25.834 1.00 0.00 H -ATOM 2550 HD2 ARG A 154 5.648 18.020 -24.471 1.00 0.00 H -ATOM 2551 HE ARG A 154 3.200 17.135 -24.057 1.00 0.00 H -ATOM 2552 HH12 ARG A 154 3.319 19.328 -27.481 1.00 0.00 H -ATOM 2553 HH11 ARG A 154 4.773 18.518 -26.971 1.00 0.00 H -ATOM 2554 HH22 ARG A 154 1.360 19.089 -26.298 1.00 0.00 H -ATOM 2555 HH21 ARG A 154 1.354 18.157 -24.817 1.00 0.00 H -ATOM 2556 N ASP A 155 5.738 14.724 -19.084 1.00 52.99 N -ATOM 2557 CA ASP A 155 5.782 15.013 -17.645 1.00 54.08 C -ATOM 2558 C ASP A 155 5.651 13.701 -16.834 1.00 53.44 C -ATOM 2559 O ASP A 155 4.851 13.631 -15.900 1.00 51.89 O -ATOM 2560 CB ASP A 155 4.738 16.107 -17.266 1.00 54.42 C -ATOM 2561 CG ASP A 155 4.856 16.705 -15.854 1.00 61.37 C -ATOM 2562 OD1 ASP A 155 5.909 16.527 -15.205 1.00 65.15 O -ATOM 2563 OD2 ASP A 155 3.886 17.381 -15.449 1.00 69.39 O -ATOM 2564 H ASP A 155 5.182 13.925 -19.358 1.00 0.00 H -ATOM 2565 HA ASP A 155 6.778 15.394 -17.413 1.00 0.00 H -ATOM 2566 HB3 ASP A 155 3.739 15.678 -17.367 1.00 0.00 H -ATOM 2567 HB2 ASP A 155 4.807 16.934 -17.972 1.00 0.00 H -ATOM 2568 N LEU A 156 6.426 12.664 -17.207 1.00 52.73 N -ATOM 2569 CA LEU A 156 6.450 11.375 -16.501 1.00 52.36 C -ATOM 2570 C LEU A 156 7.208 11.468 -15.167 1.00 50.92 C -ATOM 2571 O LEU A 156 8.308 12.018 -15.118 1.00 49.63 O -ATOM 2572 CB LEU A 156 7.062 10.280 -17.402 1.00 53.22 C -ATOM 2573 CG LEU A 156 6.026 9.558 -18.283 1.00 57.16 C -ATOM 2574 CD1 LEU A 156 6.708 8.713 -19.372 1.00 55.28 C -ATOM 2575 CD2 LEU A 156 5.017 8.733 -17.454 1.00 56.87 C -ATOM 2576 H LEU A 156 7.056 12.762 -17.992 1.00 0.00 H -ATOM 2577 HA LEU A 156 5.416 11.107 -16.274 1.00 0.00 H -ATOM 2578 HB3 LEU A 156 7.574 9.524 -16.804 1.00 0.00 H -ATOM 2579 HB2 LEU A 156 7.834 10.733 -18.024 1.00 0.00 H -ATOM 2580 HG LEU A 156 5.473 10.337 -18.802 1.00 0.00 H -ATOM 2581 HD11 LEU A 156 6.214 8.861 -20.331 1.00 0.00 H -ATOM 2582 HD12 LEU A 156 7.752 8.991 -19.501 1.00 0.00 H -ATOM 2583 HD13 LEU A 156 6.688 7.647 -19.150 1.00 0.00 H -ATOM 2584 HD21 LEU A 156 4.923 7.705 -17.804 1.00 0.00 H -ATOM 2585 HD22 LEU A 156 5.298 8.687 -16.402 1.00 0.00 H -ATOM 2586 HD23 LEU A 156 4.023 9.176 -17.503 1.00 0.00 H -ATOM 2587 N LYS A 157 6.584 10.899 -14.124 1.00 50.01 N -ATOM 2588 CA LYS A 157 7.018 10.899 -12.725 1.00 50.11 C -ATOM 2589 C LYS A 157 6.061 9.985 -11.918 1.00 48.70 C -ATOM 2590 O LYS A 157 4.932 9.782 -12.371 1.00 49.43 O -ATOM 2591 CB LYS A 157 7.062 12.352 -12.180 1.00 49.08 C -ATOM 2592 CG LYS A 157 5.710 13.097 -12.202 1.00 51.78 C -ATOM 2593 CD LYS A 157 5.874 14.618 -12.084 1.00 57.35 C -ATOM 2594 CE LYS A 157 4.545 15.367 -12.250 1.00 60.44 C -ATOM 2595 NZ LYS A 157 4.751 16.814 -12.423 1.00 62.82 N -ATOM 2596 H LYS A 157 5.688 10.457 -14.278 1.00 0.00 H -ATOM 2597 HA LYS A 157 8.024 10.481 -12.725 1.00 0.00 H -ATOM 2598 HB3 LYS A 157 7.791 12.921 -12.757 1.00 0.00 H -ATOM 2599 HB2 LYS A 157 7.457 12.361 -11.166 1.00 0.00 H -ATOM 2600 HG3 LYS A 157 5.075 12.733 -11.393 1.00 0.00 H -ATOM 2601 HG2 LYS A 157 5.174 12.878 -13.126 1.00 0.00 H -ATOM 2602 HD3 LYS A 157 6.588 14.966 -12.833 1.00 0.00 H -ATOM 2603 HD2 LYS A 157 6.303 14.855 -11.110 1.00 0.00 H -ATOM 2604 HE3 LYS A 157 3.888 15.182 -11.399 1.00 0.00 H -ATOM 2605 HE2 LYS A 157 4.031 15.013 -13.141 1.00 0.00 H -ATOM 2606 HZ1 LYS A 157 5.279 16.961 -13.277 1.00 0.00 H -ATOM 2607 HZ2 LYS A 157 3.855 17.270 -12.522 1.00 0.00 H -ATOM 2608 HZ3 LYS A 157 5.246 17.198 -11.633 1.00 0.00 H -ATOM 2609 N PRO A 158 6.497 9.457 -10.745 1.00 47.39 N -ATOM 2610 CA PRO A 158 5.690 8.551 -9.893 1.00 47.77 C -ATOM 2611 C PRO A 158 4.266 9.002 -9.516 1.00 48.22 C -ATOM 2612 O PRO A 158 3.383 8.151 -9.413 1.00 49.05 O -ATOM 2613 CB PRO A 158 6.555 8.357 -8.637 1.00 47.71 C -ATOM 2614 CG PRO A 158 7.977 8.524 -9.126 1.00 45.56 C -ATOM 2615 CD PRO A 158 7.847 9.601 -10.195 1.00 46.45 C -ATOM 2616 HA PRO A 158 5.624 7.603 -10.431 1.00 0.00 H -ATOM 2617 HB3 PRO A 158 6.404 7.389 -8.160 1.00 0.00 H -ATOM 2618 HB2 PRO A 158 6.339 9.128 -7.895 1.00 0.00 H -ATOM 2619 HG3 PRO A 158 8.314 7.591 -9.578 1.00 0.00 H -ATOM 2620 HG2 PRO A 158 8.679 8.783 -8.333 1.00 0.00 H -ATOM 2621 HD2 PRO A 158 7.951 10.589 -9.749 1.00 0.00 H -ATOM 2622 HD3 PRO A 158 8.629 9.473 -10.939 1.00 0.00 H -ATOM 2623 N ALA A 159 4.056 10.318 -9.333 1.00 49.07 N -ATOM 2624 CA ALA A 159 2.754 10.909 -9.007 1.00 50.04 C -ATOM 2625 C ALA A 159 1.707 10.797 -10.131 1.00 50.73 C -ATOM 2626 O ALA A 159 0.514 10.786 -9.829 1.00 51.58 O -ATOM 2627 CB ALA A 159 2.962 12.376 -8.606 1.00 48.64 C -ATOM 2628 H ALA A 159 4.832 10.963 -9.407 1.00 0.00 H -ATOM 2629 HA ALA A 159 2.352 10.374 -8.144 1.00 0.00 H -ATOM 2630 HB1 ALA A 159 2.016 12.864 -8.370 1.00 0.00 H -ATOM 2631 HB2 ALA A 159 3.595 12.450 -7.720 1.00 0.00 H -ATOM 2632 HB3 ALA A 159 3.437 12.947 -9.405 1.00 0.00 H -ATOM 2633 N ASN A 160 2.177 10.701 -11.387 1.00 51.16 N -ATOM 2634 CA ASN A 160 1.368 10.578 -12.604 1.00 52.02 C -ATOM 2635 C ASN A 160 1.191 9.116 -13.056 1.00 51.35 C -ATOM 2636 O ASN A 160 0.398 8.885 -13.970 1.00 51.38 O -ATOM 2637 CB ASN A 160 2.013 11.461 -13.703 1.00 53.90 C -ATOM 2638 CG ASN A 160 1.755 12.966 -13.523 1.00 55.57 C -ATOM 2639 OD1 ASN A 160 1.206 13.411 -12.516 1.00 60.84 O -ATOM 2640 ND2 ASN A 160 2.138 13.768 -14.516 1.00 58.02 N -ATOM 2641 H ASN A 160 3.178 10.694 -11.531 1.00 0.00 H -ATOM 2642 HA ASN A 160 0.378 10.968 -12.373 1.00 0.00 H -ATOM 2643 HB3 ASN A 160 1.606 11.194 -14.677 1.00 0.00 H -ATOM 2644 HB2 ASN A 160 3.086 11.278 -13.773 1.00 0.00 H -ATOM 2645 HD22 ASN A 160 1.942 14.758 -14.470 1.00 0.00 H -ATOM 2646 HD21 ASN A 160 2.616 13.401 -15.327 1.00 0.00 H -ATOM 2647 N ILE A 161 1.866 8.155 -12.399 1.00 51.38 N -ATOM 2648 CA ILE A 161 1.629 6.725 -12.592 1.00 51.11 C -ATOM 2649 C ILE A 161 0.690 6.255 -11.465 1.00 49.75 C -ATOM 2650 O ILE A 161 1.153 5.939 -10.367 1.00 49.94 O -ATOM 2651 CB ILE A 161 2.941 5.882 -12.546 1.00 50.95 C -ATOM 2652 CG1 ILE A 161 4.059 6.419 -13.469 1.00 55.14 C -ATOM 2653 CG2 ILE A 161 2.667 4.390 -12.839 1.00 50.61 C -ATOM 2654 CD1 ILE A 161 3.687 6.542 -14.952 1.00 53.55 C -ATOM 2655 H ILE A 161 2.490 8.406 -11.645 1.00 0.00 H -ATOM 2656 HA ILE A 161 1.142 6.538 -13.552 1.00 0.00 H -ATOM 2657 HB ILE A 161 3.360 5.939 -11.540 1.00 0.00 H -ATOM 2658 HG13 ILE A 161 4.944 5.789 -13.374 1.00 0.00 H -ATOM 2659 HG12 ILE A 161 4.374 7.398 -13.113 1.00 0.00 H -ATOM 2660 HG21 ILE A 161 3.592 3.823 -12.907 1.00 0.00 H -ATOM 2661 HG22 ILE A 161 2.061 3.918 -12.066 1.00 0.00 H -ATOM 2662 HG23 ILE A 161 2.146 4.263 -13.786 1.00 0.00 H -ATOM 2663 HD11 ILE A 161 4.576 6.465 -15.577 1.00 0.00 H -ATOM 2664 HD12 ILE A 161 3.008 5.753 -15.262 1.00 0.00 H -ATOM 2665 HD13 ILE A 161 3.210 7.500 -15.162 1.00 0.00 H -ATOM 2666 N LEU A 162 -0.622 6.241 -11.753 1.00 48.83 N -ATOM 2667 CA LEU A 162 -1.648 5.765 -10.821 1.00 48.42 C -ATOM 2668 C LEU A 162 -1.711 4.227 -10.826 1.00 49.02 C -ATOM 2669 O LEU A 162 -1.288 3.603 -11.800 1.00 46.67 O -ATOM 2670 CB LEU A 162 -3.037 6.362 -11.153 1.00 48.20 C -ATOM 2671 CG LEU A 162 -3.103 7.839 -11.612 1.00 50.84 C -ATOM 2672 CD1 LEU A 162 -4.573 8.290 -11.739 1.00 46.64 C -ATOM 2673 CD2 LEU A 162 -2.278 8.809 -10.745 1.00 45.73 C -ATOM 2674 H LEU A 162 -0.945 6.504 -12.674 1.00 0.00 H -ATOM 2675 HA LEU A 162 -1.380 6.091 -9.818 1.00 0.00 H -ATOM 2676 HB3 LEU A 162 -3.655 6.252 -10.263 1.00 0.00 H -ATOM 2677 HB2 LEU A 162 -3.520 5.756 -11.917 1.00 0.00 H -ATOM 2678 HG LEU A 162 -2.679 7.875 -12.616 1.00 0.00 H -ATOM 2679 HD11 LEU A 162 -4.724 8.927 -12.608 1.00 0.00 H -ATOM 2680 HD12 LEU A 162 -5.254 7.444 -11.845 1.00 0.00 H -ATOM 2681 HD13 LEU A 162 -4.902 8.856 -10.869 1.00 0.00 H -ATOM 2682 HD21 LEU A 162 -2.828 9.716 -10.503 1.00 0.00 H -ATOM 2683 HD22 LEU A 162 -1.967 8.359 -9.806 1.00 0.00 H -ATOM 2684 HD23 LEU A 162 -1.376 9.123 -11.271 1.00 0.00 H -ATOM 2685 N VAL A 163 -2.255 3.650 -9.746 1.00 49.95 N -ATOM 2686 CA VAL A 163 -2.505 2.215 -9.612 1.00 50.60 C -ATOM 2687 C VAL A 163 -3.885 2.031 -8.957 1.00 51.58 C -ATOM 2688 O VAL A 163 -4.166 2.645 -7.927 1.00 52.35 O -ATOM 2689 CB VAL A 163 -1.417 1.499 -8.753 1.00 50.63 C -ATOM 2690 CG1 VAL A 163 -1.704 0.003 -8.506 1.00 50.60 C -ATOM 2691 CG2 VAL A 163 -0.007 1.644 -9.356 1.00 48.69 C -ATOM 2692 H VAL A 163 -2.581 4.224 -8.977 1.00 0.00 H -ATOM 2693 HA VAL A 163 -2.535 1.749 -10.599 1.00 0.00 H -ATOM 2694 HB VAL A 163 -1.377 1.984 -7.778 1.00 0.00 H -ATOM 2695 HG11 VAL A 163 -0.875 -0.478 -7.985 1.00 0.00 H -ATOM 2696 HG12 VAL A 163 -2.590 -0.151 -7.891 1.00 0.00 H -ATOM 2697 HG13 VAL A 163 -1.852 -0.529 -9.447 1.00 0.00 H -ATOM 2698 HG21 VAL A 163 0.735 1.112 -8.760 1.00 0.00 H -ATOM 2699 HG22 VAL A 163 0.030 1.244 -10.369 1.00 0.00 H -ATOM 2700 HG23 VAL A 163 0.312 2.686 -9.395 1.00 0.00 H -ATOM 2701 N MET A 164 -4.726 1.190 -9.575 1.00 52.73 N -ATOM 2702 CA MET A 164 -6.074 0.867 -9.106 1.00 52.71 C -ATOM 2703 C MET A 164 -6.046 -0.002 -7.835 1.00 53.51 C -ATOM 2704 O MET A 164 -5.230 -0.919 -7.738 1.00 49.86 O -ATOM 2705 CB MET A 164 -6.822 0.128 -10.232 1.00 53.40 C -ATOM 2706 CG MET A 164 -7.048 0.938 -11.520 1.00 49.52 C -ATOM 2707 SD MET A 164 -8.139 2.382 -11.398 1.00 53.85 S -ATOM 2708 CE MET A 164 -9.747 1.562 -11.252 1.00 49.55 C -ATOM 2709 H MET A 164 -4.427 0.719 -10.419 1.00 0.00 H -ATOM 2710 HA MET A 164 -6.598 1.798 -8.882 1.00 0.00 H -ATOM 2711 HB3 MET A 164 -7.781 -0.242 -9.868 1.00 0.00 H -ATOM 2712 HB2 MET A 164 -6.236 -0.753 -10.488 1.00 0.00 H -ATOM 2713 HG3 MET A 164 -7.448 0.280 -12.292 1.00 0.00 H -ATOM 2714 HG2 MET A 164 -6.093 1.294 -11.899 1.00 0.00 H -ATOM 2715 HE1 MET A 164 -10.548 2.300 -11.272 1.00 0.00 H -ATOM 2716 HE2 MET A 164 -9.898 0.869 -12.080 1.00 0.00 H -ATOM 2717 HE3 MET A 164 -9.810 1.010 -10.315 1.00 0.00 H -ATOM 2718 N GLY A 165 -6.979 0.280 -6.913 1.00 55.30 N -ATOM 2719 CA GLY A 165 -7.227 -0.506 -5.705 1.00 56.11 C -ATOM 2720 C GLY A 165 -8.238 -1.623 -6.002 1.00 56.83 C -ATOM 2721 O GLY A 165 -8.448 -1.998 -7.156 1.00 55.73 O -ATOM 2722 H GLY A 165 -7.628 1.037 -7.090 1.00 0.00 H -ATOM 2723 HA3 GLY A 165 -7.624 0.156 -4.935 1.00 0.00 H -ATOM 2724 HA2 GLY A 165 -6.306 -0.943 -5.316 1.00 0.00 H -ATOM 2725 N GLU A 166 -8.856 -2.156 -4.933 1.00 58.68 N -ATOM 2726 CA GLU A 166 -9.862 -3.227 -4.953 1.00 58.64 C -ATOM 2727 C GLU A 166 -11.044 -2.931 -5.900 1.00 58.37 C -ATOM 2728 O GLU A 166 -11.584 -1.824 -5.869 1.00 57.26 O -ATOM 2729 CB GLU A 166 -10.389 -3.455 -3.515 1.00 60.15 C -ATOM 2730 CG GLU A 166 -9.334 -3.845 -2.453 1.00 60.39 C -ATOM 2731 CD GLU A 166 -8.657 -5.203 -2.665 1.00 64.75 C -ATOM 2732 OE1 GLU A 166 -9.184 -6.016 -3.457 1.00 63.47 O -ATOM 2733 OE2 GLU A 166 -7.610 -5.422 -2.019 1.00 67.53 O -ATOM 2734 H GLU A 166 -8.628 -1.803 -4.015 1.00 0.00 H -ATOM 2735 HA GLU A 166 -9.361 -4.129 -5.307 1.00 0.00 H -ATOM 2736 HB3 GLU A 166 -11.170 -4.217 -3.532 1.00 0.00 H -ATOM 2737 HB2 GLU A 166 -10.887 -2.546 -3.174 1.00 0.00 H -ATOM 2738 HG3 GLU A 166 -9.814 -3.875 -1.474 1.00 0.00 H -ATOM 2739 HG2 GLU A 166 -8.564 -3.077 -2.385 1.00 0.00 H -ATOM 2740 N GLY A 167 -11.417 -3.931 -6.711 1.00 59.50 N -ATOM 2741 CA GLY A 167 -12.460 -3.818 -7.726 1.00 59.67 C -ATOM 2742 C GLY A 167 -12.075 -4.652 -8.963 1.00 60.23 C -ATOM 2743 O GLY A 167 -11.165 -5.481 -8.887 1.00 60.88 O -ATOM 2744 H GLY A 167 -10.941 -4.823 -6.656 1.00 0.00 H -ATOM 2745 HA3 GLY A 167 -12.604 -2.776 -8.019 1.00 0.00 H -ATOM 2746 HA2 GLY A 167 -13.400 -4.184 -7.314 1.00 0.00 H -ATOM 2747 N PRO A 168 -12.778 -4.461 -10.106 1.00 60.62 N -ATOM 2748 CA PRO A 168 -12.564 -5.232 -11.351 1.00 60.66 C -ATOM 2749 C PRO A 168 -11.172 -5.133 -12.004 1.00 61.03 C -ATOM 2750 O PRO A 168 -10.792 -6.065 -12.713 1.00 61.00 O -ATOM 2751 CB PRO A 168 -13.652 -4.706 -12.306 1.00 60.92 C -ATOM 2752 CG PRO A 168 -14.729 -4.137 -11.399 1.00 61.20 C -ATOM 2753 CD PRO A 168 -13.928 -3.564 -10.240 1.00 61.23 C -ATOM 2754 HA PRO A 168 -12.770 -6.278 -11.118 1.00 0.00 H -ATOM 2755 HB3 PRO A 168 -14.040 -5.481 -12.968 1.00 0.00 H -ATOM 2756 HB2 PRO A 168 -13.260 -3.905 -12.936 1.00 0.00 H -ATOM 2757 HG3 PRO A 168 -15.362 -4.948 -11.037 1.00 0.00 H -ATOM 2758 HG2 PRO A 168 -15.368 -3.403 -11.890 1.00 0.00 H -ATOM 2759 HD2 PRO A 168 -13.562 -2.565 -10.480 1.00 0.00 H -ATOM 2760 HD3 PRO A 168 -14.546 -3.496 -9.344 1.00 0.00 H -ATOM 2761 N GLU A 169 -10.452 -4.024 -11.769 1.00 60.38 N -ATOM 2762 CA GLU A 169 -9.138 -3.740 -12.349 1.00 59.00 C -ATOM 2763 C GLU A 169 -8.049 -3.695 -11.265 1.00 57.92 C -ATOM 2764 O GLU A 169 -7.178 -2.832 -11.332 1.00 56.84 O -ATOM 2765 CB GLU A 169 -9.197 -2.422 -13.154 1.00 57.81 C -ATOM 2766 CG GLU A 169 -10.200 -2.435 -14.317 1.00 57.79 C -ATOM 2767 CD GLU A 169 -10.001 -1.215 -15.212 1.00 58.53 C -ATOM 2768 OE1 GLU A 169 -9.423 -1.401 -16.306 1.00 55.07 O -ATOM 2769 OE2 GLU A 169 -10.373 -0.107 -14.770 1.00 60.38 O -ATOM 2770 H GLU A 169 -10.817 -3.310 -11.152 1.00 0.00 H -ATOM 2771 HA GLU A 169 -8.842 -4.534 -13.037 1.00 0.00 H -ATOM 2772 HB3 GLU A 169 -8.208 -2.198 -13.553 1.00 0.00 H -ATOM 2773 HB2 GLU A 169 -9.441 -1.597 -12.482 1.00 0.00 H -ATOM 2774 HG3 GLU A 169 -11.225 -2.441 -13.943 1.00 0.00 H -ATOM 2775 HG2 GLU A 169 -10.077 -3.341 -14.911 1.00 0.00 H -ATOM 2776 N ARG A 170 -8.111 -4.615 -10.285 1.00 57.10 N -ATOM 2777 CA ARG A 170 -7.210 -4.689 -9.130 1.00 55.45 C -ATOM 2778 C ARG A 170 -5.719 -4.696 -9.515 1.00 54.24 C -ATOM 2779 O ARG A 170 -5.297 -5.573 -10.266 1.00 56.13 O -ATOM 2780 CB ARG A 170 -7.590 -5.921 -8.287 1.00 56.05 C -ATOM 2781 CG ARG A 170 -6.889 -5.999 -6.920 1.00 57.75 C -ATOM 2782 CD ARG A 170 -7.271 -7.274 -6.161 1.00 60.60 C -ATOM 2783 NE ARG A 170 -6.885 -7.181 -4.751 1.00 61.72 N -ATOM 2784 CZ ARG A 170 -5.675 -7.396 -4.215 1.00 63.12 C -ATOM 2785 NH1 ARG A 170 -4.628 -7.811 -4.941 1.00 62.01 N -ATOM 2786 NH2 ARG A 170 -5.516 -7.181 -2.907 1.00 64.03 N -ATOM 2787 H ARG A 170 -8.863 -5.289 -10.297 1.00 0.00 H -ATOM 2788 HA ARG A 170 -7.401 -3.800 -8.532 1.00 0.00 H -ATOM 2789 HB3 ARG A 170 -7.392 -6.833 -8.853 1.00 0.00 H -ATOM 2790 HB2 ARG A 170 -8.665 -5.903 -8.107 1.00 0.00 H -ATOM 2791 HG3 ARG A 170 -7.072 -5.109 -6.316 1.00 0.00 H -ATOM 2792 HG2 ARG A 170 -5.814 -6.034 -7.094 1.00 0.00 H -ATOM 2793 HD3 ARG A 170 -6.736 -8.131 -6.571 1.00 0.00 H -ATOM 2794 HD2 ARG A 170 -8.332 -7.495 -6.273 1.00 0.00 H -ATOM 2795 HE ARG A 170 -7.615 -6.822 -4.139 1.00 0.00 H -ATOM 2796 HH12 ARG A 170 -3.738 -7.969 -4.489 1.00 0.00 H -ATOM 2797 HH11 ARG A 170 -4.708 -7.965 -5.943 1.00 0.00 H -ATOM 2798 HH22 ARG A 170 -4.621 -7.361 -2.469 1.00 0.00 H -ATOM 2799 HH21 ARG A 170 -6.276 -6.766 -2.373 1.00 0.00 H -ATOM 2800 N GLY A 171 -4.976 -3.701 -9.003 1.00 51.78 N -ATOM 2801 CA GLY A 171 -3.538 -3.519 -9.206 1.00 51.04 C -ATOM 2802 C GLY A 171 -3.132 -3.136 -10.635 1.00 51.38 C -ATOM 2803 O GLY A 171 -1.940 -3.158 -10.926 1.00 51.98 O -ATOM 2804 H GLY A 171 -5.426 -3.010 -8.417 1.00 0.00 H -ATOM 2805 HA3 GLY A 171 -2.995 -4.413 -8.910 1.00 0.00 H -ATOM 2806 HA2 GLY A 171 -3.202 -2.722 -8.546 1.00 0.00 H -ATOM 2807 N ARG A 172 -4.075 -2.783 -11.525 1.00 50.97 N -ATOM 2808 CA ARG A 172 -3.774 -2.302 -12.873 1.00 50.91 C -ATOM 2809 C ARG A 172 -3.250 -0.857 -12.820 1.00 47.73 C -ATOM 2810 O ARG A 172 -3.895 -0.004 -12.212 1.00 46.35 O -ATOM 2811 CB ARG A 172 -5.038 -2.438 -13.746 1.00 50.65 C -ATOM 2812 CG ARG A 172 -4.867 -2.011 -15.217 1.00 53.92 C -ATOM 2813 CD ARG A 172 -6.058 -2.413 -16.100 1.00 57.64 C -ATOM 2814 NE ARG A 172 -6.089 -3.856 -16.370 1.00 58.41 N -ATOM 2815 CZ ARG A 172 -7.135 -4.543 -16.860 1.00 59.92 C -ATOM 2816 NH1 ARG A 172 -8.312 -3.954 -17.119 1.00 60.17 N -ATOM 2817 NH2 ARG A 172 -6.996 -5.852 -17.100 1.00 63.84 N -ATOM 2818 H ARG A 172 -5.050 -2.794 -11.257 1.00 0.00 H -ATOM 2819 HA ARG A 172 -3.004 -2.946 -13.302 1.00 0.00 H -ATOM 2820 HB3 ARG A 172 -5.843 -1.844 -13.313 1.00 0.00 H -ATOM 2821 HB2 ARG A 172 -5.369 -3.477 -13.708 1.00 0.00 H -ATOM 2822 HG3 ARG A 172 -3.990 -2.544 -15.589 1.00 0.00 H -ATOM 2823 HG2 ARG A 172 -4.645 -0.951 -15.332 1.00 0.00 H -ATOM 2824 HD3 ARG A 172 -6.159 -1.806 -16.997 1.00 0.00 H -ATOM 2825 HD2 ARG A 172 -6.957 -2.236 -15.513 1.00 0.00 H -ATOM 2826 HE ARG A 172 -5.219 -4.347 -16.221 1.00 0.00 H -ATOM 2827 HH12 ARG A 172 -9.082 -4.488 -17.493 1.00 0.00 H -ATOM 2828 HH11 ARG A 172 -8.467 -2.974 -16.896 1.00 0.00 H -ATOM 2829 HH22 ARG A 172 -7.769 -6.390 -17.464 1.00 0.00 H -ATOM 2830 HH21 ARG A 172 -6.118 -6.315 -16.915 1.00 0.00 H -ATOM 2831 N VAL A 173 -2.109 -0.610 -13.480 1.00 47.38 N -ATOM 2832 CA VAL A 173 -1.540 0.726 -13.676 1.00 46.92 C -ATOM 2833 C VAL A 173 -2.437 1.560 -14.612 1.00 47.80 C -ATOM 2834 O VAL A 173 -2.951 1.010 -15.584 1.00 49.00 O -ATOM 2835 CB VAL A 173 -0.119 0.632 -14.308 1.00 47.94 C -ATOM 2836 CG1 VAL A 173 0.479 1.968 -14.802 1.00 45.01 C -ATOM 2837 CG2 VAL A 173 0.873 -0.048 -13.349 1.00 45.44 C -ATOM 2838 H VAL A 173 -1.631 -1.369 -13.949 1.00 0.00 H -ATOM 2839 HA VAL A 173 -1.470 1.212 -12.703 1.00 0.00 H -ATOM 2840 HB VAL A 173 -0.202 -0.006 -15.183 1.00 0.00 H -ATOM 2841 HG11 VAL A 173 1.520 1.849 -15.103 1.00 0.00 H -ATOM 2842 HG12 VAL A 173 -0.049 2.359 -15.672 1.00 0.00 H -ATOM 2843 HG13 VAL A 173 0.441 2.722 -14.017 1.00 0.00 H -ATOM 2844 HG21 VAL A 173 1.863 -0.136 -13.798 1.00 0.00 H -ATOM 2845 HG22 VAL A 173 0.979 0.527 -12.430 1.00 0.00 H -ATOM 2846 HG23 VAL A 173 0.551 -1.054 -13.079 1.00 0.00 H -ATOM 2847 N LYS A 174 -2.586 2.858 -14.312 1.00 49.01 N -ATOM 2848 CA LYS A 174 -3.274 3.836 -15.153 1.00 48.15 C -ATOM 2849 C LYS A 174 -2.371 5.068 -15.260 1.00 48.50 C -ATOM 2850 O LYS A 174 -2.200 5.781 -14.272 1.00 47.27 O -ATOM 2851 CB LYS A 174 -4.638 4.229 -14.540 1.00 48.65 C -ATOM 2852 CG LYS A 174 -5.648 3.089 -14.348 1.00 48.06 C -ATOM 2853 CD LYS A 174 -6.170 2.485 -15.655 1.00 47.65 C -ATOM 2854 CE LYS A 174 -7.200 1.379 -15.395 1.00 44.49 C -ATOM 2855 NZ LYS A 174 -7.674 0.794 -16.656 1.00 45.56 N -ATOM 2856 H LYS A 174 -2.134 3.231 -13.486 1.00 0.00 H -ATOM 2857 HA LYS A 174 -3.432 3.443 -16.159 1.00 0.00 H -ATOM 2858 HB3 LYS A 174 -5.097 4.998 -15.163 1.00 0.00 H -ATOM 2859 HB2 LYS A 174 -4.485 4.688 -13.566 1.00 0.00 H -ATOM 2860 HG3 LYS A 174 -6.493 3.471 -13.773 1.00 0.00 H -ATOM 2861 HG2 LYS A 174 -5.202 2.306 -13.737 1.00 0.00 H -ATOM 2862 HD3 LYS A 174 -5.339 2.084 -16.232 1.00 0.00 H -ATOM 2863 HD2 LYS A 174 -6.617 3.269 -16.268 1.00 0.00 H -ATOM 2864 HE3 LYS A 174 -8.056 1.773 -14.846 1.00 0.00 H -ATOM 2865 HE2 LYS A 174 -6.763 0.587 -14.787 1.00 0.00 H -ATOM 2866 HZ1 LYS A 174 -6.889 0.398 -17.157 1.00 0.00 H -ATOM 2867 HZ2 LYS A 174 -8.360 0.068 -16.465 1.00 0.00 H -ATOM 2868 HZ3 LYS A 174 -8.099 1.507 -17.235 1.00 0.00 H -ATOM 2869 N ILE A 175 -1.810 5.305 -16.454 1.00 45.94 N -ATOM 2870 CA ILE A 175 -0.998 6.488 -16.734 1.00 44.87 C -ATOM 2871 C ILE A 175 -1.927 7.693 -16.979 1.00 45.90 C -ATOM 2872 O ILE A 175 -2.810 7.614 -17.835 1.00 45.78 O -ATOM 2873 CB ILE A 175 -0.068 6.265 -17.959 1.00 46.09 C -ATOM 2874 CG1 ILE A 175 0.909 5.101 -17.674 1.00 45.88 C -ATOM 2875 CG2 ILE A 175 0.719 7.530 -18.359 1.00 37.44 C -ATOM 2876 CD1 ILE A 175 1.781 4.695 -18.865 1.00 50.99 C -ATOM 2877 H ILE A 175 -1.962 4.673 -17.228 1.00 0.00 H -ATOM 2878 HA ILE A 175 -0.366 6.698 -15.868 1.00 0.00 H -ATOM 2879 HB ILE A 175 -0.686 5.980 -18.812 1.00 0.00 H -ATOM 2880 HG13 ILE A 175 0.373 4.216 -17.333 1.00 0.00 H -ATOM 2881 HG12 ILE A 175 1.554 5.380 -16.844 1.00 0.00 H -ATOM 2882 HG21 ILE A 175 1.386 7.342 -19.199 1.00 0.00 H -ATOM 2883 HG22 ILE A 175 0.058 8.337 -18.671 1.00 0.00 H -ATOM 2884 HG23 ILE A 175 1.327 7.896 -17.531 1.00 0.00 H -ATOM 2885 HD11 ILE A 175 1.875 3.612 -18.926 1.00 0.00 H -ATOM 2886 HD12 ILE A 175 1.374 5.044 -19.814 1.00 0.00 H -ATOM 2887 HD13 ILE A 175 2.780 5.109 -18.747 1.00 0.00 H -ATOM 2888 N ALA A 176 -1.720 8.761 -16.195 1.00 46.66 N -ATOM 2889 CA ALA A 176 -2.593 9.931 -16.143 1.00 47.96 C -ATOM 2890 C ALA A 176 -1.793 11.235 -16.159 1.00 48.52 C -ATOM 2891 O ALA A 176 -0.585 11.228 -15.922 1.00 48.10 O -ATOM 2892 CB ALA A 176 -3.441 9.839 -14.867 1.00 48.16 C -ATOM 2893 H ALA A 176 -0.960 8.756 -15.526 1.00 0.00 H -ATOM 2894 HA ALA A 176 -3.254 9.947 -17.012 1.00 0.00 H -ATOM 2895 HB1 ALA A 176 -4.171 10.647 -14.809 1.00 0.00 H -ATOM 2896 HB2 ALA A 176 -3.993 8.899 -14.837 1.00 0.00 H -ATOM 2897 HB3 ALA A 176 -2.820 9.891 -13.971 1.00 0.00 H -ATOM 2898 N ASP A 177 -2.518 12.333 -16.435 1.00 50.86 N -ATOM 2899 CA ASP A 177 -2.055 13.723 -16.439 1.00 53.92 C -ATOM 2900 C ASP A 177 -0.881 13.935 -17.419 1.00 55.30 C -ATOM 2901 O ASP A 177 0.181 14.431 -17.038 1.00 55.90 O -ATOM 2902 CB ASP A 177 -1.781 14.242 -15.003 1.00 55.29 C -ATOM 2903 CG ASP A 177 -1.710 15.769 -14.852 1.00 60.75 C -ATOM 2904 OD1 ASP A 177 -2.417 16.468 -15.613 1.00 71.98 O -ATOM 2905 OD2 ASP A 177 -1.045 16.204 -13.887 1.00 67.50 O -ATOM 2906 H ASP A 177 -3.504 12.217 -16.616 1.00 0.00 H -ATOM 2907 HA ASP A 177 -2.893 14.288 -16.849 1.00 0.00 H -ATOM 2908 HB3 ASP A 177 -0.846 13.814 -14.643 1.00 0.00 H -ATOM 2909 HB2 ASP A 177 -2.572 13.886 -14.344 1.00 0.00 H -ATOM 2910 N MET A 178 -1.118 13.547 -18.683 1.00 55.71 N -ATOM 2911 CA MET A 178 -0.275 13.873 -19.831 1.00 57.26 C -ATOM 2912 C MET A 178 -0.251 15.400 -20.026 1.00 58.77 C -ATOM 2913 O MET A 178 -1.301 16.038 -19.918 1.00 59.05 O -ATOM 2914 CB MET A 178 -0.840 13.197 -21.104 1.00 57.61 C -ATOM 2915 CG MET A 178 -0.662 11.670 -21.225 1.00 57.30 C -ATOM 2916 SD MET A 178 -1.458 10.593 -19.992 1.00 60.56 S -ATOM 2917 CE MET A 178 -3.206 10.806 -20.413 1.00 57.19 C -ATOM 2918 H MET A 178 -2.000 13.107 -18.901 1.00 0.00 H -ATOM 2919 HA MET A 178 0.741 13.517 -19.649 1.00 0.00 H -ATOM 2920 HB3 MET A 178 -0.372 13.644 -21.982 1.00 0.00 H -ATOM 2921 HB2 MET A 178 -1.896 13.436 -21.191 1.00 0.00 H -ATOM 2922 HG3 MET A 178 0.401 11.443 -21.225 1.00 0.00 H -ATOM 2923 HG2 MET A 178 -1.021 11.355 -22.205 1.00 0.00 H -ATOM 2924 HE1 MET A 178 -3.820 10.154 -19.791 1.00 0.00 H -ATOM 2925 HE2 MET A 178 -3.518 11.835 -20.241 1.00 0.00 H -ATOM 2926 HE3 MET A 178 -3.383 10.550 -21.458 1.00 0.00 H -ATOM 2927 N GLY A 179 0.933 15.951 -20.331 1.00 60.83 N -ATOM 2928 CA GLY A 179 1.119 17.360 -20.664 1.00 61.58 C -ATOM 2929 C GLY A 179 0.625 17.561 -22.097 1.00 62.35 C -ATOM 2930 O GLY A 179 1.415 17.459 -23.032 1.00 62.54 O -ATOM 2931 H GLY A 179 1.751 15.358 -20.411 1.00 0.00 H -ATOM 2932 HA3 GLY A 179 2.179 17.605 -20.600 1.00 0.00 H -ATOM 2933 HA2 GLY A 179 0.587 18.011 -19.966 1.00 0.00 H -ATOM 2934 N PHE A 180 -0.690 17.788 -22.254 1.00 63.42 N -ATOM 2935 CA PHE A 180 -1.398 17.809 -23.533 1.00 64.95 C -ATOM 2936 C PHE A 180 -1.150 19.048 -24.405 1.00 65.43 C -ATOM 2937 O PHE A 180 -1.326 18.945 -25.619 1.00 67.66 O -ATOM 2938 CB PHE A 180 -2.906 17.585 -23.297 1.00 64.87 C -ATOM 2939 CG PHE A 180 -3.308 16.145 -23.027 1.00 66.11 C -ATOM 2940 CD1 PHE A 180 -3.099 15.160 -24.014 1.00 65.81 C -ATOM 2941 CD2 PHE A 180 -3.926 15.777 -21.813 1.00 66.14 C -ATOM 2942 CE1 PHE A 180 -3.537 13.860 -23.808 1.00 68.02 C -ATOM 2943 CE2 PHE A 180 -4.371 14.473 -21.631 1.00 66.97 C -ATOM 2944 CZ PHE A 180 -4.187 13.524 -22.630 1.00 66.46 C -ATOM 2945 H PHE A 180 -1.276 17.812 -21.430 1.00 0.00 H -ATOM 2946 HA PHE A 180 -1.020 16.972 -24.122 1.00 0.00 H -ATOM 2947 HB3 PHE A 180 -3.482 17.909 -24.166 1.00 0.00 H -ATOM 2948 HB2 PHE A 180 -3.248 18.214 -22.474 1.00 0.00 H -ATOM 2949 HD1 PHE A 180 -2.609 15.423 -24.937 1.00 0.00 H -ATOM 2950 HD2 PHE A 180 -4.087 16.509 -21.035 1.00 0.00 H -ATOM 2951 HE1 PHE A 180 -3.385 13.111 -24.572 1.00 0.00 H -ATOM 2952 HE2 PHE A 180 -4.864 14.198 -20.711 1.00 0.00 H -ATOM 2953 HZ PHE A 180 -4.538 12.514 -22.483 1.00 0.00 H -ATOM 2954 N ALA A 181 -0.712 20.164 -23.801 1.00 65.43 N -ATOM 2955 CA ALA A 181 -0.376 21.399 -24.502 1.00 66.24 C -ATOM 2956 C ALA A 181 0.961 21.943 -24.004 1.00 66.19 C -ATOM 2957 O ALA A 181 1.100 22.241 -22.820 1.00 66.90 O -ATOM 2958 CB ALA A 181 -1.486 22.430 -24.285 1.00 65.29 C -ATOM 2959 H ALA A 181 -0.569 20.169 -22.801 1.00 0.00 H -ATOM 2960 HA ALA A 181 -0.291 21.221 -25.577 1.00 0.00 H -ATOM 2961 HB1 ALA A 181 -1.195 23.413 -24.653 1.00 0.00 H -ATOM 2962 HB2 ALA A 181 -2.390 22.136 -24.816 1.00 0.00 H -ATOM 2963 HB3 ALA A 181 -1.723 22.535 -23.227 1.00 0.00 H -ATOM 2964 N ARG A 182 1.898 22.095 -24.947 1.00 66.17 N -ATOM 2965 CA ARG A 182 3.155 22.816 -24.791 1.00 66.46 C -ATOM 2966 C ARG A 182 3.323 23.631 -26.079 1.00 66.92 C -ATOM 2967 O ARG A 182 3.223 23.052 -27.164 1.00 66.75 O -ATOM 2968 CB ARG A 182 4.329 21.829 -24.594 1.00 66.09 C -ATOM 2969 CG ARG A 182 4.246 20.928 -23.344 1.00 66.20 C -ATOM 2970 CD ARG A 182 4.541 21.658 -22.023 1.00 66.31 C -ATOM 2971 NE ARG A 182 4.417 20.770 -20.857 1.00 67.71 N -ATOM 2972 CZ ARG A 182 3.329 20.568 -20.094 1.00 69.20 C -ATOM 2973 NH1 ARG A 182 2.180 21.216 -20.312 1.00 66.70 N -ATOM 2974 NH2 ARG A 182 3.403 19.702 -19.075 1.00 65.42 N -ATOM 2975 H ARG A 182 1.685 21.827 -25.897 1.00 0.00 H -ATOM 2976 HA ARG A 182 3.099 23.501 -23.943 1.00 0.00 H -ATOM 2977 HB3 ARG A 182 5.268 22.384 -24.566 1.00 0.00 H -ATOM 2978 HB2 ARG A 182 4.399 21.181 -25.469 1.00 0.00 H -ATOM 2979 HG3 ARG A 182 5.052 20.208 -23.475 1.00 0.00 H -ATOM 2980 HG2 ARG A 182 3.340 20.323 -23.292 1.00 0.00 H -ATOM 2981 HD3 ARG A 182 4.054 22.626 -21.917 1.00 0.00 H -ATOM 2982 HD2 ARG A 182 5.610 21.874 -22.029 1.00 0.00 H -ATOM 2983 HE ARG A 182 5.251 20.245 -20.618 1.00 0.00 H -ATOM 2984 HH12 ARG A 182 1.385 21.077 -19.706 1.00 0.00 H -ATOM 2985 HH11 ARG A 182 2.130 21.941 -21.021 1.00 0.00 H -ATOM 2986 HH22 ARG A 182 2.615 19.549 -18.464 1.00 0.00 H -ATOM 2987 HH21 ARG A 182 4.279 19.233 -18.880 1.00 0.00 H -ATOM 2988 N LEU A 183 3.553 24.950 -25.942 1.00 67.10 N -ATOM 2989 CA LEU A 183 3.685 25.902 -27.053 1.00 67.55 C -ATOM 2990 C LEU A 183 4.828 25.508 -28.002 1.00 66.64 C -ATOM 2991 O LEU A 183 5.981 25.480 -27.575 1.00 65.02 O -ATOM 2992 CB LEU A 183 3.929 27.327 -26.501 1.00 68.92 C -ATOM 2993 CG LEU A 183 2.733 27.983 -25.776 1.00 71.31 C -ATOM 2994 CD1 LEU A 183 3.178 29.255 -25.019 1.00 72.57 C -ATOM 2995 CD2 LEU A 183 1.547 28.255 -26.727 1.00 73.82 C -ATOM 2996 H LEU A 183 3.620 25.347 -25.015 1.00 0.00 H -ATOM 2997 HA LEU A 183 2.750 25.886 -27.613 1.00 0.00 H -ATOM 2998 HB3 LEU A 183 4.240 27.990 -27.310 1.00 0.00 H -ATOM 2999 HB2 LEU A 183 4.776 27.280 -25.817 1.00 0.00 H -ATOM 3000 HG LEU A 183 2.385 27.279 -25.018 1.00 0.00 H -ATOM 3001 HD11 LEU A 183 2.641 30.152 -25.326 1.00 0.00 H -ATOM 3002 HD12 LEU A 183 3.006 29.139 -23.951 1.00 0.00 H -ATOM 3003 HD13 LEU A 183 4.240 29.464 -25.150 1.00 0.00 H -ATOM 3004 HD21 LEU A 183 0.667 27.703 -26.402 1.00 0.00 H -ATOM 3005 HD22 LEU A 183 1.260 29.306 -26.764 1.00 0.00 H -ATOM 3006 HD23 LEU A 183 1.760 27.957 -27.754 1.00 0.00 H -ATOM 3007 N PHE A 184 4.472 25.193 -29.261 1.00 66.60 N -ATOM 3008 CA PHE A 184 5.367 24.766 -30.348 1.00 66.57 C -ATOM 3009 C PHE A 184 6.096 23.428 -30.073 1.00 66.48 C -ATOM 3010 O PHE A 184 7.147 23.190 -30.667 1.00 65.55 O -ATOM 3011 CB PHE A 184 6.365 25.895 -30.722 1.00 66.54 C -ATOM 3012 CG PHE A 184 5.728 27.229 -31.071 1.00 65.90 C -ATOM 3013 CD1 PHE A 184 5.105 27.414 -32.323 1.00 64.53 C -ATOM 3014 CD2 PHE A 184 5.619 28.243 -30.094 1.00 66.09 C -ATOM 3015 CE1 PHE A 184 4.445 28.604 -32.600 1.00 65.67 C -ATOM 3016 CE2 PHE A 184 4.954 29.425 -30.390 1.00 66.52 C -ATOM 3017 CZ PHE A 184 4.375 29.606 -31.639 1.00 65.97 C -ATOM 3018 H PHE A 184 3.495 25.247 -29.511 1.00 0.00 H -ATOM 3019 HA PHE A 184 4.727 24.585 -31.212 1.00 0.00 H -ATOM 3020 HB3 PHE A 184 6.960 25.588 -31.583 1.00 0.00 H -ATOM 3021 HB2 PHE A 184 7.082 26.056 -29.916 1.00 0.00 H -ATOM 3022 HD1 PHE A 184 5.139 26.633 -33.068 1.00 0.00 H -ATOM 3023 HD2 PHE A 184 6.053 28.104 -29.114 1.00 0.00 H -ATOM 3024 HE1 PHE A 184 3.978 28.749 -33.563 1.00 0.00 H -ATOM 3025 HE2 PHE A 184 4.880 30.202 -29.644 1.00 0.00 H -ATOM 3026 HZ PHE A 184 3.857 30.527 -31.862 1.00 0.00 H -ATOM 3027 N ASN A 185 5.552 22.592 -29.163 1.00 66.62 N -ATOM 3028 CA ASN A 185 6.161 21.359 -28.634 1.00 67.29 C -ATOM 3029 C ASN A 185 7.472 21.640 -27.857 1.00 67.84 C -ATOM 3030 O ASN A 185 8.335 20.769 -27.813 1.00 66.56 O -ATOM 3031 CB ASN A 185 6.338 20.307 -29.777 1.00 67.23 C -ATOM 3032 CG ASN A 185 6.623 18.863 -29.330 1.00 68.07 C -ATOM 3033 OD1 ASN A 185 6.214 18.436 -28.254 1.00 70.81 O -ATOM 3034 ND2 ASN A 185 7.346 18.104 -30.156 1.00 65.22 N -ATOM 3035 H ASN A 185 4.684 22.864 -28.720 1.00 0.00 H -ATOM 3036 HA ASN A 185 5.479 20.956 -27.885 1.00 0.00 H -ATOM 3037 HB3 ASN A 185 7.124 20.622 -30.466 1.00 0.00 H -ATOM 3038 HB2 ASN A 185 5.421 20.264 -30.364 1.00 0.00 H -ATOM 3039 HD22 ASN A 185 7.591 17.160 -29.893 1.00 0.00 H -ATOM 3040 HD21 ASN A 185 7.675 18.471 -31.038 1.00 0.00 H -ATOM 3041 N SER A 186 7.626 22.848 -27.284 1.00 69.54 N -ATOM 3042 CA SER A 186 8.902 23.332 -26.756 1.00 71.29 C -ATOM 3043 C SER A 186 8.930 23.288 -25.212 1.00 72.37 C -ATOM 3044 O SER A 186 8.072 23.917 -24.590 1.00 73.45 O -ATOM 3045 CB SER A 186 9.113 24.770 -27.269 1.00 71.95 C -ATOM 3046 OG SER A 186 10.415 25.224 -26.958 1.00 72.00 O -ATOM 3047 H SER A 186 6.878 23.527 -27.328 1.00 0.00 H -ATOM 3048 HA SER A 186 9.702 22.748 -27.197 1.00 0.00 H -ATOM 3049 HB3 SER A 186 8.394 25.456 -26.827 1.00 0.00 H -ATOM 3050 HB2 SER A 186 8.983 24.815 -28.351 1.00 0.00 H -ATOM 3051 HG SER A 186 11.040 24.739 -27.506 1.00 0.00 H -ATOM 3052 N PRO A 187 9.941 22.606 -24.614 1.00 73.79 N -ATOM 3053 CA PRO A 187 10.259 22.722 -23.174 1.00 74.17 C -ATOM 3054 C PRO A 187 10.714 24.118 -22.700 1.00 74.92 C -ATOM 3055 O PRO A 187 10.694 24.367 -21.495 1.00 73.52 O -ATOM 3056 CB PRO A 187 11.388 21.695 -22.947 1.00 73.83 C -ATOM 3057 CG PRO A 187 11.391 20.791 -24.164 1.00 74.30 C -ATOM 3058 CD PRO A 187 10.866 21.685 -25.270 1.00 74.07 C -ATOM 3059 HA PRO A 187 9.373 22.433 -22.610 1.00 0.00 H -ATOM 3060 HB3 PRO A 187 11.264 21.133 -22.021 1.00 0.00 H -ATOM 3061 HB2 PRO A 187 12.355 22.195 -22.894 1.00 0.00 H -ATOM 3062 HG3 PRO A 187 10.702 19.963 -24.006 1.00 0.00 H -ATOM 3063 HG2 PRO A 187 12.368 20.368 -24.395 1.00 0.00 H -ATOM 3064 HD2 PRO A 187 11.676 22.260 -25.719 1.00 0.00 H -ATOM 3065 HD3 PRO A 187 10.390 21.072 -26.031 1.00 0.00 H -ATOM 3066 N LEU A 188 11.135 24.982 -23.640 1.00 76.31 N -ATOM 3067 CA LEU A 188 11.650 26.329 -23.384 1.00 77.55 C -ATOM 3068 C LEU A 188 10.546 27.356 -23.062 1.00 78.68 C -ATOM 3069 O LEU A 188 10.874 28.456 -22.617 1.00 78.54 O -ATOM 3070 CB LEU A 188 12.459 26.810 -24.614 1.00 77.00 C -ATOM 3071 CG LEU A 188 13.526 25.826 -25.153 1.00 77.09 C -ATOM 3072 CD1 LEU A 188 14.232 26.412 -26.393 1.00 79.15 C -ATOM 3073 CD2 LEU A 188 14.527 25.404 -24.063 1.00 76.62 C -ATOM 3074 H LEU A 188 11.120 24.701 -24.611 1.00 0.00 H -ATOM 3075 HA LEU A 188 12.316 26.283 -22.520 1.00 0.00 H -ATOM 3076 HB3 LEU A 188 12.947 27.754 -24.365 1.00 0.00 H -ATOM 3077 HB2 LEU A 188 11.768 27.043 -25.426 1.00 0.00 H -ATOM 3078 HG LEU A 188 13.022 24.919 -25.489 1.00 0.00 H -ATOM 3079 HD11 LEU A 188 15.318 26.409 -26.302 1.00 0.00 H -ATOM 3080 HD12 LEU A 188 13.980 25.844 -27.288 1.00 0.00 H -ATOM 3081 HD13 LEU A 188 13.934 27.444 -26.583 1.00 0.00 H -ATOM 3082 HD21 LEU A 188 15.504 25.143 -24.470 1.00 0.00 H -ATOM 3083 HD22 LEU A 188 14.674 26.194 -23.326 1.00 0.00 H -ATOM 3084 HD23 LEU A 188 14.158 24.528 -23.532 1.00 0.00 H -ATOM 3085 N LYS A 189 9.277 26.997 -23.318 1.00 80.41 N -ATOM 3086 CA LYS A 189 8.118 27.876 -23.226 1.00 81.09 C -ATOM 3087 C LYS A 189 7.268 27.533 -21.986 1.00 82.06 C -ATOM 3088 O LYS A 189 6.535 26.543 -22.024 1.00 82.62 O -ATOM 3089 CB LYS A 189 7.269 27.681 -24.505 1.00 80.83 C -ATOM 3090 CG LYS A 189 7.931 28.128 -25.821 1.00 79.87 C -ATOM 3091 CD LYS A 189 8.168 29.641 -25.924 0.00 79.84 C -ATOM 3092 CE LYS A 189 8.675 30.052 -27.312 0.00 79.77 C -ATOM 3093 NZ LYS A 189 8.915 31.503 -27.383 0.00 79.79 N -ATOM 3094 H LYS A 189 9.090 26.064 -23.657 1.00 0.00 H -ATOM 3095 HA LYS A 189 8.420 28.921 -23.195 1.00 0.00 H -ATOM 3096 HB3 LYS A 189 6.333 28.231 -24.395 1.00 0.00 H -ATOM 3097 HB2 LYS A 189 6.988 26.631 -24.607 1.00 0.00 H -ATOM 3098 HG3 LYS A 189 7.297 27.811 -26.650 1.00 0.00 H -ATOM 3099 HG2 LYS A 189 8.879 27.606 -25.955 1.00 0.00 H -ATOM 3100 HD3 LYS A 189 8.897 29.948 -25.175 1.00 0.00 H -ATOM 3101 HD2 LYS A 189 7.242 30.170 -25.696 1.00 0.00 H -ATOM 3102 HE3 LYS A 189 7.948 29.779 -28.078 1.00 0.00 H -ATOM 3103 HE2 LYS A 189 9.604 29.531 -27.545 1.00 0.00 H -ATOM 3104 HZ1 LYS A 189 9.611 31.764 -26.699 1.00 0.00 H -ATOM 3105 HZ2 LYS A 189 9.246 31.746 -28.306 1.00 0.00 H -ATOM 3106 HZ3 LYS A 189 8.055 31.998 -27.193 1.00 0.00 H -ATOM 3107 N PRO A 190 7.285 28.406 -20.952 1.00 11.82 N -ATOM 3108 CA PRO A 190 6.095 28.637 -20.117 1.00 12.72 C -ATOM 3109 C PRO A 190 5.080 29.492 -20.915 1.00 14.25 C -ATOM 3110 O PRO A 190 4.460 28.953 -21.830 1.00 13.87 O -ATOM 3111 CD PRO A 190 8.413 29.246 -20.536 1.00 0.00 C -ATOM 3112 CB PRO A 190 6.691 29.288 -18.855 1.00 0.00 C -ATOM 3113 CG PRO A 190 7.904 30.066 -19.350 1.00 0.00 C -ATOM 3114 HD3 PRO A 190 9.230 28.594 -20.223 1.00 0.00 H -ATOM 3115 HD2 PRO A 190 8.787 29.905 -21.318 1.00 0.00 H -ATOM 3116 HB2 PRO A 190 5.989 29.905 -18.293 1.00 0.00 H -ATOM 3117 HB3 PRO A 190 7.023 28.497 -18.180 1.00 0.00 H -ATOM 3118 HG3 PRO A 190 8.660 30.218 -18.579 1.00 0.00 H -ATOM 3119 HG2 PRO A 190 7.590 31.050 -19.696 1.00 0.00 H -ATOM 3120 HA PRO A 190 5.608 27.700 -19.842 1.00 0.00 H -ATOM 3121 N LEU A 191 4.969 30.798 -20.605 1.00 15.64 N -ATOM 3122 CA LEU A 191 4.312 31.857 -21.399 1.00 17.67 C -ATOM 3123 C LEU A 191 2.804 31.655 -21.691 1.00 17.39 C -ATOM 3124 O LEU A 191 2.253 32.341 -22.552 1.00 18.55 O -ATOM 3125 CB LEU A 191 5.123 32.134 -22.696 1.00 0.00 C -ATOM 3126 CG LEU A 191 6.614 32.489 -22.476 1.00 0.00 C -ATOM 3127 CD1 LEU A 191 7.355 32.639 -23.821 1.00 0.00 C -ATOM 3128 CD2 LEU A 191 6.805 33.724 -21.569 1.00 0.00 C -ATOM 3129 HB2 LEU A 191 5.058 31.260 -23.346 1.00 0.00 H -ATOM 3130 HB3 LEU A 191 4.659 32.950 -23.251 1.00 0.00 H -ATOM 3131 HG LEU A 191 7.084 31.644 -21.974 1.00 0.00 H -ATOM 3132 HD11 LEU A 191 8.235 31.996 -23.848 1.00 0.00 H -ATOM 3133 HD12 LEU A 191 6.725 32.360 -24.665 1.00 0.00 H -ATOM 3134 HD13 LEU A 191 7.691 33.659 -24.005 1.00 0.00 H -ATOM 3135 HD21 LEU A 191 7.614 34.371 -21.907 1.00 0.00 H -ATOM 3136 HD22 LEU A 191 5.905 34.338 -21.522 1.00 0.00 H -ATOM 3137 HD23 LEU A 191 7.048 33.420 -20.551 1.00 0.00 H -ATOM 3138 H LEU A 191 5.494 31.136 -19.811 1.00 0.00 H -ATOM 3139 HA LEU A 191 4.348 32.749 -20.775 1.00 0.00 H -ATOM 3140 N ALA A 192 2.172 30.737 -20.950 1.00 16.48 N -ATOM 3141 CA ALA A 192 0.773 30.322 -21.016 1.00 16.65 C -ATOM 3142 C ALA A 192 0.584 29.295 -19.897 1.00 17.19 C -ATOM 3143 O ALA A 192 -0.231 29.511 -19.001 1.00 16.97 O -ATOM 3144 CB ALA A 192 0.406 29.729 -22.392 1.00 0.00 C -ATOM 3145 HB1 ALA A 192 0.491 30.469 -23.187 1.00 0.00 H -ATOM 3146 HB2 ALA A 192 1.048 28.887 -22.653 1.00 0.00 H -ATOM 3147 HB3 ALA A 192 -0.624 29.369 -22.399 1.00 0.00 H -ATOM 3148 H ALA A 192 2.720 30.234 -20.265 1.00 0.00 H -ATOM 3149 HA ALA A 192 0.142 31.188 -20.811 1.00 0.00 H -ATOM 3150 N ASP A 193 1.436 28.254 -19.930 1.00 17.55 N -ATOM 3151 CA ASP A 193 1.738 27.341 -18.828 1.00 19.53 C -ATOM 3152 C ASP A 193 2.435 28.139 -17.706 1.00 18.26 C -ATOM 3153 O ASP A 193 3.383 28.872 -17.995 1.00 18.30 O -ATOM 3154 CB ASP A 193 2.606 26.120 -19.243 1.00 0.00 C -ATOM 3155 CG ASP A 193 2.299 25.438 -20.590 1.00 0.00 C -ATOM 3156 OD1 ASP A 193 2.331 24.189 -20.599 1.00 0.00 O -ATOM 3157 OD2 ASP A 193 2.149 26.147 -21.611 1.00 0.00 O -ATOM 3158 HB2 ASP A 193 3.663 26.386 -19.253 1.00 0.00 H -ATOM 3159 HB3 ASP A 193 2.493 25.366 -18.463 1.00 0.00 H -ATOM 3160 H ASP A 193 2.023 28.129 -20.745 1.00 0.00 H -ATOM 3161 HA ASP A 193 0.786 26.964 -18.449 1.00 0.00 H -ATOM 3162 N LEU A 194 1.915 28.029 -16.473 1.00 18.16 N -ATOM 3163 CA LEU A 194 2.165 28.994 -15.395 1.00 16.86 C -ATOM 3164 C LEU A 194 3.000 28.403 -14.238 1.00 17.11 C -ATOM 3165 O LEU A 194 2.745 28.710 -13.073 1.00 18.09 O -ATOM 3166 CB LEU A 194 0.795 29.574 -14.956 1.00 0.00 C -ATOM 3167 CG LEU A 194 0.845 30.981 -14.315 1.00 0.00 C -ATOM 3168 CD1 LEU A 194 1.358 32.052 -15.304 1.00 0.00 C -ATOM 3169 CD2 LEU A 194 -0.524 31.357 -13.706 1.00 0.00 C -ATOM 3170 HB2 LEU A 194 0.132 29.636 -15.822 1.00 0.00 H -ATOM 3171 HB3 LEU A 194 0.313 28.867 -14.278 1.00 0.00 H -ATOM 3172 HG LEU A 194 1.549 30.949 -13.484 1.00 0.00 H -ATOM 3173 HD11 LEU A 194 0.741 32.950 -15.316 1.00 0.00 H -ATOM 3174 HD12 LEU A 194 2.367 32.367 -15.037 1.00 0.00 H -ATOM 3175 HD13 LEU A 194 1.395 31.680 -16.328 1.00 0.00 H -ATOM 3176 HD21 LEU A 194 -0.997 32.198 -14.213 1.00 0.00 H -ATOM 3177 HD22 LEU A 194 -1.233 30.530 -13.748 1.00 0.00 H -ATOM 3178 HD23 LEU A 194 -0.416 31.631 -12.657 1.00 0.00 H -ATOM 3179 H LEU A 194 1.165 27.373 -16.308 1.00 0.00 H -ATOM 3180 HA LEU A 194 2.768 29.815 -15.784 1.00 0.00 H -ATOM 3181 N ASP A 195 4.005 27.585 -14.583 1.00 16.91 N -ATOM 3182 CA ASP A 195 4.973 26.982 -13.658 1.00 15.94 C -ATOM 3183 C ASP A 195 6.237 26.624 -14.500 1.00 17.65 C -ATOM 3184 O ASP A 195 6.231 26.894 -15.705 1.00 18.83 O -ATOM 3185 CB ASP A 195 4.323 25.809 -12.858 1.00 0.00 C -ATOM 3186 CG ASP A 195 4.171 24.484 -13.610 1.00 0.00 C -ATOM 3187 OD1 ASP A 195 4.881 23.533 -13.218 1.00 0.00 O -ATOM 3188 OD2 ASP A 195 3.347 24.437 -14.548 1.00 0.00 O -ATOM 3189 HB2 ASP A 195 4.780 25.650 -11.886 1.00 0.00 H -ATOM 3190 HB3 ASP A 195 3.312 26.088 -12.561 1.00 0.00 H -ATOM 3191 H ASP A 195 4.163 27.381 -15.561 1.00 0.00 H -ATOM 3192 HA ASP A 195 5.286 27.748 -12.948 1.00 0.00 H -ATOM 3193 N PRO A 196 7.295 25.987 -13.928 1.00 16.20 N -ATOM 3194 CA PRO A 196 8.411 25.464 -14.751 1.00 17.24 C -ATOM 3195 C PRO A 196 8.073 24.239 -15.636 1.00 16.91 C -ATOM 3196 O PRO A 196 8.953 23.800 -16.369 1.00 18.66 O -ATOM 3197 CD PRO A 196 7.596 25.833 -12.500 1.00 0.00 C -ATOM 3198 CB PRO A 196 9.529 25.176 -13.735 1.00 0.00 C -ATOM 3199 CG PRO A 196 8.796 24.894 -12.438 1.00 0.00 C -ATOM 3200 HD3 PRO A 196 7.848 26.811 -12.089 1.00 0.00 H -ATOM 3201 HD2 PRO A 196 6.800 25.405 -11.905 1.00 0.00 H -ATOM 3202 HB2 PRO A 196 10.189 24.355 -14.018 1.00 0.00 H -ATOM 3203 HB3 PRO A 196 10.151 26.064 -13.618 1.00 0.00 H -ATOM 3204 HG3 PRO A 196 9.412 25.034 -11.550 1.00 0.00 H -ATOM 3205 HG2 PRO A 196 8.445 23.861 -12.443 1.00 0.00 H -ATOM 3206 HA PRO A 196 8.763 26.245 -15.428 1.00 0.00 H -ATOM 3207 N VAL A 197 6.818 23.756 -15.576 1.00 15.49 N -ATOM 3208 CA VAL A 197 6.127 22.750 -16.398 1.00 15.21 C -ATOM 3209 C VAL A 197 6.494 21.273 -16.129 1.00 14.65 C -ATOM 3210 O VAL A 197 5.962 20.394 -16.807 1.00 15.18 O -ATOM 3211 CB VAL A 197 6.064 23.051 -17.933 1.00 0.00 C -ATOM 3212 CG1 VAL A 197 5.557 24.474 -18.213 1.00 0.00 C -ATOM 3213 CG2 VAL A 197 7.314 22.740 -18.780 1.00 0.00 C -ATOM 3214 HB VAL A 197 5.283 22.397 -18.325 1.00 0.00 H -ATOM 3215 HG11 VAL A 197 5.338 24.608 -19.272 1.00 0.00 H -ATOM 3216 HG12 VAL A 197 4.645 24.682 -17.653 1.00 0.00 H -ATOM 3217 HG13 VAL A 197 6.296 25.225 -17.934 1.00 0.00 H -ATOM 3218 HG21 VAL A 197 7.061 22.760 -19.841 1.00 0.00 H -ATOM 3219 HG22 VAL A 197 8.102 23.478 -18.643 1.00 0.00 H -ATOM 3220 HG23 VAL A 197 7.729 21.755 -18.573 1.00 0.00 H -ATOM 3221 H VAL A 197 6.207 24.171 -14.886 1.00 0.00 H -ATOM 3222 HA VAL A 197 5.096 22.817 -16.047 1.00 0.00 H -ATOM 3223 N VAL A 198 7.333 21.010 -15.116 1.00 13.85 N -ATOM 3224 CA VAL A 198 7.638 19.678 -14.577 1.00 13.89 C -ATOM 3225 C VAL A 198 7.929 19.850 -13.066 1.00 13.31 C -ATOM 3226 O VAL A 198 8.157 20.974 -12.612 1.00 13.54 O -ATOM 3227 CB VAL A 198 8.882 19.022 -15.278 1.00 0.00 C -ATOM 3228 CG1 VAL A 198 9.249 17.606 -14.792 1.00 0.00 C -ATOM 3229 CG2 VAL A 198 8.770 18.959 -16.814 1.00 0.00 C -ATOM 3230 HB VAL A 198 9.746 19.637 -15.041 1.00 0.00 H -ATOM 3231 HG11 VAL A 198 10.011 17.152 -15.426 1.00 0.00 H -ATOM 3232 HG12 VAL A 198 9.665 17.622 -13.791 1.00 0.00 H -ATOM 3233 HG13 VAL A 198 8.388 16.940 -14.794 1.00 0.00 H -ATOM 3234 HG21 VAL A 198 9.639 18.478 -17.262 1.00 0.00 H -ATOM 3235 HG22 VAL A 198 7.891 18.387 -17.113 1.00 0.00 H -ATOM 3236 HG23 VAL A 198 8.706 19.949 -17.261 1.00 0.00 H -ATOM 3237 H VAL A 198 7.686 21.783 -14.568 1.00 0.00 H -ATOM 3238 HA VAL A 198 6.765 19.031 -14.678 1.00 0.00 H -ATOM 3239 N VAL A 199 7.976 18.734 -12.314 1.00 11.96 N -ATOM 3240 CA VAL A 199 8.549 18.641 -10.959 1.00 11.91 C -ATOM 3241 C VAL A 199 10.078 18.964 -10.930 1.00 11.63 C -ATOM 3242 O VAL A 199 10.623 19.402 -11.943 1.00 12.13 O -ATOM 3243 CB VAL A 199 8.226 17.236 -10.354 1.00 0.00 C -ATOM 3244 CG1 VAL A 199 9.061 16.076 -10.928 1.00 0.00 C -ATOM 3245 CG2 VAL A 199 8.234 17.187 -8.812 1.00 0.00 C -ATOM 3246 HB VAL A 199 7.192 17.028 -10.631 1.00 0.00 H -ATOM 3247 HG11 VAL A 199 8.711 15.119 -10.539 1.00 0.00 H -ATOM 3248 HG12 VAL A 199 8.981 16.027 -12.014 1.00 0.00 H -ATOM 3249 HG13 VAL A 199 10.116 16.158 -10.669 1.00 0.00 H -ATOM 3250 HG21 VAL A 199 7.780 16.262 -8.458 1.00 0.00 H -ATOM 3251 HG22 VAL A 199 9.238 17.215 -8.391 1.00 0.00 H -ATOM 3252 HG23 VAL A 199 7.663 18.012 -8.385 1.00 0.00 H -ATOM 3253 H VAL A 199 7.775 17.851 -12.759 1.00 0.00 H -ATOM 3254 HA VAL A 199 8.054 19.400 -10.350 1.00 0.00 H -ATOM 3255 N THR A 200 10.725 18.786 -9.764 1.00 75.08 N -ATOM 3256 CA THR A 200 12.082 19.189 -9.338 1.00 75.02 C -ATOM 3257 C THR A 200 13.311 18.711 -10.176 1.00 72.81 C -ATOM 3258 O THR A 200 14.424 18.629 -9.664 1.00 75.73 O -ATOM 3259 CB THR A 200 12.280 18.830 -7.828 1.00 75.02 C -ATOM 3260 OG1 THR A 200 11.093 19.105 -7.104 1.00 76.05 O -ATOM 3261 CG2 THR A 200 13.415 19.569 -7.087 1.00 75.19 C -ATOM 3262 HA THR A 200 12.097 20.277 -9.418 1.00 0.00 H -ATOM 3263 HB THR A 200 12.446 17.757 -7.735 1.00 0.00 H -ATOM 3264 HG1 THR A 200 11.271 18.984 -6.169 1.00 0.00 H -ATOM 3265 HG21 THR A 200 13.303 19.485 -6.006 1.00 0.00 H -ATOM 3266 HG22 THR A 200 14.403 19.173 -7.312 1.00 0.00 H -ATOM 3267 HG23 THR A 200 13.423 20.628 -7.344 1.00 0.00 H -ATOM 3268 H THR A 200 10.175 18.435 -8.992 1.00 0.00 H -ATOM 3269 N PHE A 201 13.113 18.456 -11.479 1.00 68.56 N -ATOM 3270 CA PHE A 201 14.106 18.186 -12.530 1.00 64.96 C -ATOM 3271 C PHE A 201 14.742 16.781 -12.462 1.00 60.77 C -ATOM 3272 O PHE A 201 15.527 16.451 -13.351 1.00 58.08 O -ATOM 3273 CB PHE A 201 15.183 19.304 -12.597 1.00 65.54 C -ATOM 3274 CG PHE A 201 14.677 20.740 -12.533 1.00 67.44 C -ATOM 3275 CD1 PHE A 201 13.571 21.159 -13.303 1.00 68.07 C -ATOM 3276 CD2 PHE A 201 15.372 21.698 -11.763 1.00 71.77 C -ATOM 3277 CE1 PHE A 201 13.141 22.477 -13.249 1.00 70.69 C -ATOM 3278 CE2 PHE A 201 14.922 23.011 -11.717 1.00 73.18 C -ATOM 3279 CZ PHE A 201 13.808 23.397 -12.451 1.00 71.74 C -ATOM 3280 H PHE A 201 12.172 18.599 -11.825 1.00 0.00 H -ATOM 3281 HA PHE A 201 13.546 18.211 -13.464 1.00 0.00 H -ATOM 3282 HB3 PHE A 201 15.758 19.204 -13.518 1.00 0.00 H -ATOM 3283 HB2 PHE A 201 15.898 19.165 -11.786 1.00 0.00 H -ATOM 3284 HD1 PHE A 201 13.038 20.451 -13.915 1.00 0.00 H -ATOM 3285 HD2 PHE A 201 16.244 21.413 -11.192 1.00 0.00 H -ATOM 3286 HE1 PHE A 201 12.283 22.788 -13.826 1.00 0.00 H -ATOM 3287 HE2 PHE A 201 15.446 23.738 -11.114 1.00 0.00 H -ATOM 3288 HZ PHE A 201 13.466 24.421 -12.412 1.00 0.00 H -ATOM 3289 N TRP A 202 14.379 15.970 -11.449 1.00 56.85 N -ATOM 3290 CA TRP A 202 14.897 14.621 -11.184 1.00 54.81 C -ATOM 3291 C TRP A 202 14.635 13.608 -12.316 1.00 52.52 C -ATOM 3292 O TRP A 202 15.426 12.681 -12.482 1.00 50.72 O -ATOM 3293 CB TRP A 202 14.293 14.073 -9.870 1.00 54.00 C -ATOM 3294 CG TRP A 202 14.374 14.893 -8.614 1.00 57.24 C -ATOM 3295 CD1 TRP A 202 15.234 15.905 -8.363 1.00 60.19 C -ATOM 3296 CD2 TRP A 202 13.597 14.724 -7.388 1.00 59.77 C -ATOM 3297 NE1 TRP A 202 15.000 16.412 -7.103 1.00 62.18 N -ATOM 3298 CE2 TRP A 202 14.010 15.716 -6.447 1.00 61.67 C -ATOM 3299 CE3 TRP A 202 12.578 13.834 -6.971 1.00 61.41 C -ATOM 3300 CZ2 TRP A 202 13.434 15.832 -5.171 1.00 64.63 C -ATOM 3301 CZ3 TRP A 202 11.996 13.935 -5.691 1.00 65.63 C -ATOM 3302 CH2 TRP A 202 12.420 14.934 -4.792 1.00 64.39 C -ATOM 3303 H TRP A 202 13.729 16.327 -10.763 1.00 0.00 H -ATOM 3304 HA TRP A 202 15.976 14.709 -11.057 1.00 0.00 H -ATOM 3305 HB3 TRP A 202 14.750 13.113 -9.637 1.00 0.00 H -ATOM 3306 HB2 TRP A 202 13.234 13.867 -10.026 1.00 0.00 H -ATOM 3307 HD1 TRP A 202 15.971 16.273 -9.060 1.00 0.00 H -ATOM 3308 HE1 TRP A 202 15.505 17.206 -6.726 1.00 0.00 H -ATOM 3309 HE3 TRP A 202 12.240 13.062 -7.647 1.00 0.00 H -ATOM 3310 HZ2 TRP A 202 13.773 16.596 -4.487 1.00 0.00 H -ATOM 3311 HZ3 TRP A 202 11.222 13.241 -5.399 1.00 0.00 H -ATOM 3312 HH2 TRP A 202 11.973 15.006 -3.812 1.00 0.00 H -ATOM 3313 N TYR A 203 13.533 13.793 -13.059 1.00 51.61 N -ATOM 3314 CA TYR A 203 13.067 12.897 -14.119 1.00 51.83 C -ATOM 3315 C TYR A 203 13.347 13.456 -15.525 1.00 51.74 C -ATOM 3316 O TYR A 203 13.072 12.745 -16.489 1.00 50.69 O -ATOM 3317 CB TYR A 203 11.561 12.600 -13.917 1.00 51.66 C -ATOM 3318 CG TYR A 203 11.226 12.097 -12.522 1.00 54.19 C -ATOM 3319 CD1 TYR A 203 11.355 10.730 -12.208 1.00 55.31 C -ATOM 3320 CD2 TYR A 203 10.851 13.010 -11.515 1.00 54.97 C -ATOM 3321 CE1 TYR A 203 11.177 10.292 -10.883 1.00 58.25 C -ATOM 3322 CE2 TYR A 203 10.662 12.573 -10.192 1.00 57.04 C -ATOM 3323 CZ TYR A 203 10.852 11.217 -9.870 1.00 56.94 C -ATOM 3324 OH TYR A 203 10.718 10.808 -8.576 1.00 51.49 O -ATOM 3325 H TYR A 203 12.939 14.590 -12.868 1.00 0.00 H -ATOM 3326 HA TYR A 203 13.594 11.944 -14.055 1.00 0.00 H -ATOM 3327 HB3 TYR A 203 11.222 11.861 -14.644 1.00 0.00 H -ATOM 3328 HB2 TYR A 203 10.969 13.495 -14.107 1.00 0.00 H -ATOM 3329 HD1 TYR A 203 11.613 10.020 -12.977 1.00 0.00 H -ATOM 3330 HD2 TYR A 203 10.749 14.058 -11.749 1.00 0.00 H -ATOM 3331 HE1 TYR A 203 11.289 9.243 -10.649 1.00 0.00 H -ATOM 3332 HE2 TYR A 203 10.401 13.284 -9.423 1.00 0.00 H -ATOM 3333 HH TYR A 203 10.941 9.875 -8.439 1.00 0.00 H -ATOM 3334 N ARG A 204 13.893 14.686 -15.633 1.00 50.18 N -ATOM 3335 CA ARG A 204 14.288 15.312 -16.899 1.00 51.35 C -ATOM 3336 C ARG A 204 15.566 14.687 -17.470 1.00 49.33 C -ATOM 3337 O ARG A 204 16.562 14.566 -16.758 1.00 48.59 O -ATOM 3338 CB ARG A 204 14.498 16.829 -16.722 1.00 52.16 C -ATOM 3339 CG ARG A 204 13.198 17.611 -16.495 1.00 56.78 C -ATOM 3340 CD ARG A 204 13.409 19.124 -16.633 1.00 62.40 C -ATOM 3341 NE ARG A 204 12.194 19.865 -16.282 1.00 67.29 N -ATOM 3342 CZ ARG A 204 11.985 21.176 -16.484 1.00 69.76 C -ATOM 3343 NH1 ARG A 204 12.901 21.958 -17.067 1.00 69.42 N -ATOM 3344 NH2 ARG A 204 10.829 21.717 -16.094 1.00 69.74 N -ATOM 3345 H ARG A 204 14.113 15.204 -14.794 1.00 0.00 H -ATOM 3346 HA ARG A 204 13.476 15.169 -17.612 1.00 0.00 H -ATOM 3347 HB3 ARG A 204 14.963 17.224 -17.628 1.00 0.00 H -ATOM 3348 HB2 ARG A 204 15.206 17.030 -15.918 1.00 0.00 H -ATOM 3349 HG3 ARG A 204 12.697 17.346 -15.564 1.00 0.00 H -ATOM 3350 HG2 ARG A 204 12.520 17.313 -17.296 1.00 0.00 H -ATOM 3351 HD3 ARG A 204 13.556 19.337 -17.693 1.00 0.00 H -ATOM 3352 HD2 ARG A 204 14.299 19.479 -16.113 1.00 0.00 H -ATOM 3353 HE ARG A 204 11.471 19.331 -15.822 1.00 0.00 H -ATOM 3354 HH12 ARG A 204 12.713 22.937 -17.227 1.00 0.00 H -ATOM 3355 HH11 ARG A 204 13.782 21.568 -17.385 1.00 0.00 H -ATOM 3356 HH22 ARG A 204 10.617 22.692 -16.273 1.00 0.00 H -ATOM 3357 HH21 ARG A 204 10.121 21.151 -15.651 1.00 0.00 H -ATOM 3358 N ALA A 205 15.513 14.362 -18.770 1.00 46.83 N -ATOM 3359 CA ALA A 205 16.629 13.861 -19.573 1.00 46.21 C -ATOM 3360 C ALA A 205 17.756 14.907 -19.721 1.00 44.47 C -ATOM 3361 O ALA A 205 17.463 16.103 -19.687 1.00 43.36 O -ATOM 3362 CB ALA A 205 16.048 13.446 -20.931 1.00 44.83 C -ATOM 3363 H ALA A 205 14.646 14.498 -19.270 1.00 0.00 H -ATOM 3364 HA ALA A 205 17.025 12.986 -19.069 1.00 0.00 H -ATOM 3365 HB1 ALA A 205 16.746 12.817 -21.478 1.00 0.00 H -ATOM 3366 HB2 ALA A 205 15.132 12.867 -20.812 1.00 0.00 H -ATOM 3367 HB3 ALA A 205 15.811 14.314 -21.547 1.00 0.00 H -ATOM 3368 N PRO A 206 19.027 14.459 -19.867 1.00 43.80 N -ATOM 3369 CA PRO A 206 20.186 15.372 -19.902 1.00 45.49 C -ATOM 3370 C PRO A 206 20.214 16.345 -21.094 1.00 46.40 C -ATOM 3371 O PRO A 206 20.807 17.413 -20.958 1.00 47.91 O -ATOM 3372 CB PRO A 206 21.403 14.434 -19.879 1.00 44.71 C -ATOM 3373 CG PRO A 206 20.894 13.140 -20.491 1.00 46.15 C -ATOM 3374 CD PRO A 206 19.463 13.066 -19.971 1.00 44.26 C -ATOM 3375 HA PRO A 206 20.193 15.975 -18.994 1.00 0.00 H -ATOM 3376 HB3 PRO A 206 21.702 14.255 -18.845 1.00 0.00 H -ATOM 3377 HB2 PRO A 206 22.274 14.830 -20.402 1.00 0.00 H -ATOM 3378 HG3 PRO A 206 21.495 12.268 -20.231 1.00 0.00 H -ATOM 3379 HG2 PRO A 206 20.884 13.232 -21.578 1.00 0.00 H -ATOM 3380 HD2 PRO A 206 18.838 12.455 -20.620 1.00 0.00 H -ATOM 3381 HD3 PRO A 206 19.451 12.634 -18.972 1.00 0.00 H -ATOM 3382 N GLU A 207 19.546 15.997 -22.209 1.00 46.77 N -ATOM 3383 CA GLU A 207 19.362 16.877 -23.359 1.00 46.56 C -ATOM 3384 C GLU A 207 18.400 18.050 -23.081 1.00 48.23 C -ATOM 3385 O GLU A 207 18.657 19.135 -23.597 1.00 47.21 O -ATOM 3386 CB GLU A 207 18.997 16.083 -24.635 1.00 47.06 C -ATOM 3387 CG GLU A 207 17.637 15.350 -24.672 1.00 47.04 C -ATOM 3388 CD GLU A 207 17.589 13.972 -24.004 1.00 45.10 C -ATOM 3389 OE1 GLU A 207 18.575 13.565 -23.351 1.00 39.52 O -ATOM 3390 OE2 GLU A 207 16.542 13.314 -24.181 1.00 40.85 O -ATOM 3391 H GLU A 207 19.118 15.081 -22.282 1.00 0.00 H -ATOM 3392 HA GLU A 207 20.338 17.323 -23.561 1.00 0.00 H -ATOM 3393 HB3 GLU A 207 19.794 15.372 -24.853 1.00 0.00 H -ATOM 3394 HB2 GLU A 207 19.020 16.775 -25.477 1.00 0.00 H -ATOM 3395 HG3 GLU A 207 17.381 15.193 -25.718 1.00 0.00 H -ATOM 3396 HG2 GLU A 207 16.839 15.971 -24.265 1.00 0.00 H -ATOM 3397 N LEU A 208 17.363 17.862 -22.238 1.00 48.44 N -ATOM 3398 CA LEU A 208 16.501 18.952 -21.747 1.00 48.97 C -ATOM 3399 C LEU A 208 17.294 19.961 -20.905 1.00 50.59 C -ATOM 3400 O LEU A 208 17.126 21.166 -21.085 1.00 52.39 O -ATOM 3401 CB LEU A 208 15.323 18.410 -20.907 1.00 49.55 C -ATOM 3402 CG LEU A 208 14.304 17.555 -21.682 1.00 49.37 C -ATOM 3403 CD1 LEU A 208 13.373 16.819 -20.696 1.00 45.06 C -ATOM 3404 CD2 LEU A 208 13.524 18.403 -22.709 1.00 44.58 C -ATOM 3405 H LEU A 208 17.216 16.953 -21.822 1.00 0.00 H -ATOM 3406 HA LEU A 208 16.104 19.488 -22.608 1.00 0.00 H -ATOM 3407 HB3 LEU A 208 14.790 19.243 -20.443 1.00 0.00 H -ATOM 3408 HB2 LEU A 208 15.718 17.833 -20.073 1.00 0.00 H -ATOM 3409 HG LEU A 208 14.846 16.787 -22.234 1.00 0.00 H -ATOM 3410 HD11 LEU A 208 12.323 16.861 -20.983 1.00 0.00 H -ATOM 3411 HD12 LEU A 208 13.651 15.767 -20.629 1.00 0.00 H -ATOM 3412 HD13 LEU A 208 13.441 17.227 -19.688 1.00 0.00 H -ATOM 3413 HD21 LEU A 208 12.449 18.225 -22.682 1.00 0.00 H -ATOM 3414 HD22 LEU A 208 13.670 19.471 -22.548 1.00 0.00 H -ATOM 3415 HD23 LEU A 208 13.857 18.187 -23.724 1.00 0.00 H -ATOM 3416 N LEU A 209 18.180 19.435 -20.046 1.00 51.51 N -ATOM 3417 CA LEU A 209 19.105 20.194 -19.209 1.00 51.88 C -ATOM 3418 C LEU A 209 20.247 20.868 -20.000 1.00 52.85 C -ATOM 3419 O LEU A 209 20.967 21.675 -19.414 1.00 54.12 O -ATOM 3420 CB LEU A 209 19.658 19.267 -18.108 1.00 51.51 C -ATOM 3421 CG LEU A 209 18.585 18.641 -17.187 1.00 51.16 C -ATOM 3422 CD1 LEU A 209 19.206 17.558 -16.298 1.00 47.26 C -ATOM 3423 CD2 LEU A 209 17.832 19.688 -16.346 1.00 54.08 C -ATOM 3424 H LEU A 209 18.252 18.429 -19.974 1.00 0.00 H -ATOM 3425 HA LEU A 209 18.540 20.990 -18.733 1.00 0.00 H -ATOM 3426 HB3 LEU A 209 20.367 19.817 -17.491 1.00 0.00 H -ATOM 3427 HB2 LEU A 209 20.231 18.471 -18.581 1.00 0.00 H -ATOM 3428 HG LEU A 209 17.850 18.128 -17.809 1.00 0.00 H -ATOM 3429 HD11 LEU A 209 18.435 17.014 -15.751 1.00 0.00 H -ATOM 3430 HD12 LEU A 209 19.752 16.827 -16.893 1.00 0.00 H -ATOM 3431 HD13 LEU A 209 19.904 17.988 -15.580 1.00 0.00 H -ATOM 3432 HD21 LEU A 209 16.785 19.743 -16.644 1.00 0.00 H -ATOM 3433 HD22 LEU A 209 17.853 19.452 -15.282 1.00 0.00 H -ATOM 3434 HD23 LEU A 209 18.263 20.681 -16.461 1.00 0.00 H -ATOM 3435 N LEU A 210 20.382 20.546 -21.299 1.00 52.79 N -ATOM 3436 CA LEU A 210 21.344 21.138 -22.228 1.00 52.84 C -ATOM 3437 C LEU A 210 20.664 21.948 -23.356 1.00 53.83 C -ATOM 3438 O LEU A 210 21.353 22.349 -24.295 1.00 53.68 O -ATOM 3439 CB LEU A 210 22.289 20.039 -22.769 1.00 51.98 C -ATOM 3440 CG LEU A 210 23.297 19.504 -21.729 1.00 50.14 C -ATOM 3441 CD1 LEU A 210 24.044 18.266 -22.271 1.00 43.85 C -ATOM 3442 CD2 LEU A 210 24.270 20.602 -21.254 1.00 43.55 C -ATOM 3443 H LEU A 210 19.761 19.856 -21.697 1.00 0.00 H -ATOM 3444 HA LEU A 210 21.943 21.863 -21.684 1.00 0.00 H -ATOM 3445 HB3 LEU A 210 22.869 20.414 -23.610 1.00 0.00 H -ATOM 3446 HB2 LEU A 210 21.688 19.219 -23.161 1.00 0.00 H -ATOM 3447 HG LEU A 210 22.739 19.174 -20.853 1.00 0.00 H -ATOM 3448 HD11 LEU A 210 23.919 17.416 -21.599 1.00 0.00 H -ATOM 3449 HD12 LEU A 210 23.672 17.959 -23.248 1.00 0.00 H -ATOM 3450 HD13 LEU A 210 25.114 18.436 -22.387 1.00 0.00 H -ATOM 3451 HD21 LEU A 210 25.257 20.204 -21.032 1.00 0.00 H -ATOM 3452 HD22 LEU A 210 24.396 21.387 -22.000 1.00 0.00 H -ATOM 3453 HD23 LEU A 210 23.904 21.077 -20.344 1.00 0.00 H -ATOM 3454 N GLY A 211 19.357 22.238 -23.227 1.00 54.10 N -ATOM 3455 CA GLY A 211 18.664 23.203 -24.082 1.00 54.41 C -ATOM 3456 C GLY A 211 17.952 22.573 -25.286 1.00 54.99 C -ATOM 3457 O GLY A 211 17.812 23.261 -26.297 1.00 55.02 O -ATOM 3458 H GLY A 211 18.849 21.882 -22.428 1.00 0.00 H -ATOM 3459 HA3 GLY A 211 19.344 23.985 -24.424 1.00 0.00 H -ATOM 3460 HA2 GLY A 211 17.905 23.703 -23.485 1.00 0.00 H -ATOM 3461 N ALA A 212 17.491 21.308 -25.200 1.00 55.00 N -ATOM 3462 CA ALA A 212 16.667 20.647 -26.226 1.00 55.12 C -ATOM 3463 C ALA A 212 15.385 21.438 -26.537 1.00 56.87 C -ATOM 3464 O ALA A 212 14.588 21.691 -25.633 1.00 54.73 O -ATOM 3465 CB ALA A 212 16.305 19.217 -25.795 1.00 54.12 C -ATOM 3466 H ALA A 212 17.685 20.764 -24.370 1.00 0.00 H -ATOM 3467 HA ALA A 212 17.270 20.582 -27.134 1.00 0.00 H -ATOM 3468 HB1 ALA A 212 15.627 18.748 -26.508 1.00 0.00 H -ATOM 3469 HB2 ALA A 212 17.185 18.580 -25.736 1.00 0.00 H -ATOM 3470 HB3 ALA A 212 15.811 19.201 -24.825 1.00 0.00 H -ATOM 3471 N ARG A 213 15.243 21.834 -27.810 1.00 58.98 N -ATOM 3472 CA ARG A 213 14.187 22.728 -28.285 1.00 61.27 C -ATOM 3473 C ARG A 213 12.804 22.073 -28.406 1.00 61.16 C -ATOM 3474 O ARG A 213 11.827 22.817 -28.489 1.00 61.76 O -ATOM 3475 CB ARG A 213 14.606 23.342 -29.635 1.00 62.64 C -ATOM 3476 CG ARG A 213 15.893 24.180 -29.560 1.00 69.36 C -ATOM 3477 CD ARG A 213 16.212 24.861 -30.895 1.00 77.96 C -ATOM 3478 NE ARG A 213 17.515 25.537 -30.854 1.00 83.85 N -ATOM 3479 CZ ARG A 213 18.101 26.162 -31.890 1.00 91.42 C -ATOM 3480 NH1 ARG A 213 17.532 26.183 -33.104 1.00 94.42 N -ATOM 3481 NH2 ARG A 213 19.278 26.773 -31.704 1.00 93.45 N -ATOM 3482 H ARG A 213 15.943 21.575 -28.490 1.00 0.00 H -ATOM 3483 HA ARG A 213 14.089 23.536 -27.559 1.00 0.00 H -ATOM 3484 HB3 ARG A 213 13.803 23.980 -30.009 1.00 0.00 H -ATOM 3485 HB2 ARG A 213 14.730 22.548 -30.374 1.00 0.00 H -ATOM 3486 HG3 ARG A 213 16.750 23.608 -29.200 1.00 0.00 H -ATOM 3487 HG2 ARG A 213 15.717 24.960 -28.818 1.00 0.00 H -ATOM 3488 HD3 ARG A 213 15.485 25.656 -31.067 1.00 0.00 H -ATOM 3489 HD2 ARG A 213 16.127 24.164 -31.729 1.00 0.00 H -ATOM 3490 HE ARG A 213 17.975 25.556 -29.955 1.00 0.00 H -ATOM 3491 HH12 ARG A 213 17.981 26.653 -33.877 1.00 0.00 H -ATOM 3492 HH11 ARG A 213 16.646 25.723 -33.253 1.00 0.00 H -ATOM 3493 HH22 ARG A 213 19.735 27.246 -32.470 1.00 0.00 H -ATOM 3494 HH21 ARG A 213 19.719 26.767 -30.796 1.00 0.00 H -ATOM 3495 N HID A 214 12.737 20.729 -28.413 1.00 60.81 N -ATOM 3496 CA HID A 214 11.495 19.968 -28.545 1.00 59.61 C -ATOM 3497 C HID A 214 11.474 18.739 -27.627 1.00 57.96 C -ATOM 3498 O HID A 214 12.522 18.146 -27.366 1.00 56.52 O -ATOM 3499 CB HID A 214 11.271 19.552 -30.014 1.00 60.55 C -ATOM 3500 CG HID A 214 11.079 20.702 -30.971 1.00 66.76 C -ATOM 3501 ND1 HID A 214 10.020 21.590 -30.878 1.00 67.70 N -ATOM 3502 CD2 HID A 214 11.833 21.136 -32.040 1.00 68.84 C -ATOM 3503 CE1 HID A 214 10.177 22.493 -31.849 1.00 72.15 C -ATOM 3504 NE2 HID A 214 11.256 22.281 -32.593 1.00 71.20 N -ATOM 3505 H HID A 214 13.584 20.185 -28.331 1.00 0.00 H -ATOM 3506 HA HID A 214 10.673 20.606 -28.242 1.00 0.00 H -ATOM 3507 HB3 HID A 214 10.389 18.914 -30.093 1.00 0.00 H -ATOM 3508 HB2 HID A 214 12.112 18.950 -30.364 1.00 0.00 H -ATOM 3509 HD1 HID A 214 9.279 21.580 -30.191 1.00 0.00 H -ATOM 3510 HD2 HID A 214 12.746 20.723 -32.442 1.00 0.00 H -ATOM 3511 HE1 HID A 214 9.499 23.318 -32.010 1.00 0.00 H -ATOM 3512 N TYR A 215 10.256 18.350 -27.213 1.00 56.62 N -ATOM 3513 CA TYR A 215 9.973 17.062 -26.577 1.00 56.51 C -ATOM 3514 C TYR A 215 9.989 15.928 -27.617 1.00 55.45 C -ATOM 3515 O TYR A 215 9.598 16.139 -28.766 1.00 53.07 O -ATOM 3516 CB TYR A 215 8.607 17.108 -25.875 1.00 56.64 C -ATOM 3517 CG TYR A 215 8.523 18.024 -24.668 1.00 58.41 C -ATOM 3518 CD1 TYR A 215 8.982 17.584 -23.409 1.00 57.86 C -ATOM 3519 CD2 TYR A 215 7.944 19.303 -24.791 1.00 59.85 C -ATOM 3520 CE1 TYR A 215 8.853 18.414 -22.279 1.00 58.74 C -ATOM 3521 CE2 TYR A 215 7.818 20.133 -23.664 1.00 59.90 C -ATOM 3522 CZ TYR A 215 8.267 19.689 -22.407 1.00 63.33 C -ATOM 3523 OH TYR A 215 8.128 20.499 -21.320 1.00 69.09 O -ATOM 3524 H TYR A 215 9.449 18.907 -27.459 1.00 0.00 H -ATOM 3525 HA TYR A 215 10.740 16.870 -25.826 1.00 0.00 H -ATOM 3526 HB3 TYR A 215 8.344 16.109 -25.529 1.00 0.00 H -ATOM 3527 HB2 TYR A 215 7.831 17.379 -26.589 1.00 0.00 H -ATOM 3528 HD1 TYR A 215 9.416 16.600 -23.304 1.00 0.00 H -ATOM 3529 HD2 TYR A 215 7.567 19.636 -25.743 1.00 0.00 H -ATOM 3530 HE1 TYR A 215 9.198 18.066 -21.316 1.00 0.00 H -ATOM 3531 HE2 TYR A 215 7.368 21.110 -23.765 1.00 0.00 H -ATOM 3532 HH TYR A 215 8.327 20.058 -20.490 1.00 0.00 H -ATOM 3533 N THR A 216 10.436 14.746 -27.173 1.00 54.81 N -ATOM 3534 CA THR A 216 10.625 13.551 -27.994 1.00 53.31 C -ATOM 3535 C THR A 216 10.112 12.305 -27.243 1.00 53.49 C -ATOM 3536 O THR A 216 9.813 12.380 -26.050 1.00 53.04 O -ATOM 3537 CB THR A 216 12.137 13.345 -28.319 1.00 54.65 C -ATOM 3538 OG1 THR A 216 12.880 12.881 -27.205 1.00 54.66 O -ATOM 3539 CG2 THR A 216 12.837 14.567 -28.937 1.00 47.76 C -ATOM 3540 H THR A 216 10.716 14.650 -26.208 1.00 0.00 H -ATOM 3541 HA THR A 216 10.060 13.632 -28.924 1.00 0.00 H -ATOM 3542 HB THR A 216 12.202 12.553 -29.064 1.00 0.00 H -ATOM 3543 HG1 THR A 216 13.810 13.101 -27.336 1.00 0.00 H -ATOM 3544 HG21 THR A 216 13.849 14.318 -29.259 1.00 0.00 H -ATOM 3545 HG22 THR A 216 12.295 14.927 -29.811 1.00 0.00 H -ATOM 3546 HG23 THR A 216 12.915 15.393 -28.230 1.00 0.00 H -ATOM 3547 N LYS A 217 10.050 11.165 -27.952 1.00 52.29 N -ATOM 3548 CA LYS A 217 9.767 9.854 -27.362 1.00 48.92 C -ATOM 3549 C LYS A 217 10.846 9.418 -26.357 1.00 47.29 C -ATOM 3550 O LYS A 217 10.492 8.925 -25.289 1.00 45.98 O -ATOM 3551 CB LYS A 217 9.613 8.791 -28.465 1.00 48.25 C -ATOM 3552 CG LYS A 217 8.385 8.991 -29.361 1.00 51.20 C -ATOM 3553 CD LYS A 217 8.233 7.854 -30.378 1.00 49.81 C -ATOM 3554 CE LYS A 217 6.998 8.036 -31.264 1.00 54.53 C -ATOM 3555 NZ LYS A 217 6.799 6.882 -32.158 1.00 54.50 N -ATOM 3556 H LYS A 217 10.280 11.173 -28.938 1.00 0.00 H -ATOM 3557 HA LYS A 217 8.822 9.931 -26.822 1.00 0.00 H -ATOM 3558 HB3 LYS A 217 9.522 7.811 -27.995 1.00 0.00 H -ATOM 3559 HB2 LYS A 217 10.514 8.749 -29.078 1.00 0.00 H -ATOM 3560 HG3 LYS A 217 8.454 9.944 -29.885 1.00 0.00 H -ATOM 3561 HG2 LYS A 217 7.490 9.045 -28.741 1.00 0.00 H -ATOM 3562 HD3 LYS A 217 8.172 6.900 -29.851 1.00 0.00 H -ATOM 3563 HD2 LYS A 217 9.126 7.802 -31.002 1.00 0.00 H -ATOM 3564 HE3 LYS A 217 7.093 8.939 -31.865 1.00 0.00 H -ATOM 3565 HE2 LYS A 217 6.115 8.164 -30.640 1.00 0.00 H -ATOM 3566 HZ1 LYS A 217 6.715 6.034 -31.609 1.00 0.00 H -ATOM 3567 HZ2 LYS A 217 5.949 7.015 -32.688 1.00 0.00 H -ATOM 3568 HZ3 LYS A 217 7.583 6.796 -32.787 1.00 0.00 H -ATOM 3569 N ALA A 218 12.127 9.645 -26.702 1.00 45.00 N -ATOM 3570 CA ALA A 218 13.297 9.319 -25.884 1.00 45.50 C -ATOM 3571 C ALA A 218 13.339 10.026 -24.520 1.00 44.64 C -ATOM 3572 O ALA A 218 13.818 9.426 -23.558 1.00 44.33 O -ATOM 3573 CB ALA A 218 14.575 9.609 -26.688 1.00 41.66 C -ATOM 3574 H ALA A 218 12.323 10.073 -27.598 1.00 0.00 H -ATOM 3575 HA ALA A 218 13.251 8.251 -25.678 1.00 0.00 H -ATOM 3576 HB1 ALA A 218 15.472 9.349 -26.124 1.00 0.00 H -ATOM 3577 HB2 ALA A 218 14.597 9.027 -27.610 1.00 0.00 H -ATOM 3578 HB3 ALA A 218 14.651 10.663 -26.958 1.00 0.00 H -ATOM 3579 N ILE A 219 12.809 11.259 -24.450 1.00 45.01 N -ATOM 3580 CA ILE A 219 12.644 12.033 -23.217 1.00 45.62 C -ATOM 3581 C ILE A 219 11.700 11.351 -22.203 1.00 46.13 C -ATOM 3582 O ILE A 219 12.028 11.316 -21.016 1.00 46.60 O -ATOM 3583 CB ILE A 219 12.210 13.501 -23.534 1.00 44.20 C -ATOM 3584 CG1 ILE A 219 13.438 14.295 -24.037 1.00 44.63 C -ATOM 3585 CG2 ILE A 219 11.508 14.263 -22.390 1.00 46.06 C -ATOM 3586 CD1 ILE A 219 13.125 15.569 -24.829 1.00 40.98 C -ATOM 3587 H ILE A 219 12.450 11.688 -25.293 1.00 0.00 H -ATOM 3588 HA ILE A 219 13.627 12.072 -22.741 1.00 0.00 H -ATOM 3589 HB ILE A 219 11.499 13.460 -24.359 1.00 0.00 H -ATOM 3590 HG13 ILE A 219 14.029 13.657 -24.693 1.00 0.00 H -ATOM 3591 HG12 ILE A 219 14.090 14.538 -23.198 1.00 0.00 H -ATOM 3592 HG21 ILE A 219 11.261 15.284 -22.674 1.00 0.00 H -ATOM 3593 HG22 ILE A 219 10.569 13.797 -22.091 1.00 0.00 H -ATOM 3594 HG23 ILE A 219 12.150 14.313 -21.516 1.00 0.00 H -ATOM 3595 HD11 ILE A 219 14.039 16.129 -25.025 1.00 0.00 H -ATOM 3596 HD12 ILE A 219 12.683 15.329 -25.793 1.00 0.00 H -ATOM 3597 HD13 ILE A 219 12.442 16.229 -24.298 1.00 0.00 H -ATOM 3598 N ASP A 220 10.595 10.758 -22.692 1.00 46.68 N -ATOM 3599 CA ASP A 220 9.698 9.904 -21.904 1.00 46.86 C -ATOM 3600 C ASP A 220 10.360 8.600 -21.420 1.00 46.12 C -ATOM 3601 O ASP A 220 10.079 8.194 -20.294 1.00 45.25 O -ATOM 3602 CB ASP A 220 8.351 9.599 -22.607 1.00 47.63 C -ATOM 3603 CG ASP A 220 7.489 10.822 -22.946 1.00 47.35 C -ATOM 3604 OD1 ASP A 220 7.659 11.873 -22.288 1.00 41.99 O -ATOM 3605 OD2 ASP A 220 6.602 10.663 -23.813 1.00 42.26 O -ATOM 3606 H ASP A 220 10.398 10.816 -23.681 1.00 0.00 H -ATOM 3607 HA ASP A 220 9.462 10.463 -20.997 1.00 0.00 H -ATOM 3608 HB3 ASP A 220 7.756 8.915 -22.004 1.00 0.00 H -ATOM 3609 HB2 ASP A 220 8.572 9.084 -23.540 1.00 0.00 H -ATOM 3610 N ILE A 221 11.239 7.978 -22.230 1.00 44.38 N -ATOM 3611 CA ILE A 221 11.908 6.726 -21.851 1.00 43.53 C -ATOM 3612 C ILE A 221 12.977 6.913 -20.751 1.00 43.93 C -ATOM 3613 O ILE A 221 13.128 6.016 -19.920 1.00 45.89 O -ATOM 3614 CB ILE A 221 12.561 5.970 -23.046 1.00 43.54 C -ATOM 3615 CG1 ILE A 221 11.612 5.776 -24.250 1.00 45.78 C -ATOM 3616 CG2 ILE A 221 13.123 4.603 -22.606 1.00 37.88 C -ATOM 3617 CD1 ILE A 221 10.261 5.123 -23.935 1.00 41.92 C -ATOM 3618 H ILE A 221 11.440 8.351 -23.148 1.00 0.00 H -ATOM 3619 HA ILE A 221 11.145 6.071 -21.425 1.00 0.00 H -ATOM 3620 HB ILE A 221 13.400 6.562 -23.416 1.00 0.00 H -ATOM 3621 HG13 ILE A 221 12.115 5.194 -25.022 1.00 0.00 H -ATOM 3622 HG12 ILE A 221 11.428 6.740 -24.713 1.00 0.00 H -ATOM 3623 HG21 ILE A 221 13.353 3.959 -23.446 1.00 0.00 H -ATOM 3624 HG22 ILE A 221 14.044 4.708 -22.032 1.00 0.00 H -ATOM 3625 HG23 ILE A 221 12.399 4.064 -21.994 1.00 0.00 H -ATOM 3626 HD11 ILE A 221 9.681 5.027 -24.852 1.00 0.00 H -ATOM 3627 HD12 ILE A 221 10.383 4.127 -23.509 1.00 0.00 H -ATOM 3628 HD13 ILE A 221 9.668 5.721 -23.244 1.00 0.00 H -ATOM 3629 N TRP A 222 13.655 8.077 -20.716 1.00 42.79 N -ATOM 3630 CA TRP A 222 14.561 8.447 -19.622 1.00 44.11 C -ATOM 3631 C TRP A 222 13.827 8.547 -18.272 1.00 45.47 C -ATOM 3632 O TRP A 222 14.346 8.046 -17.277 1.00 45.83 O -ATOM 3633 CB TRP A 222 15.324 9.747 -19.953 1.00 43.37 C -ATOM 3634 CG TRP A 222 16.246 10.263 -18.879 1.00 44.81 C -ATOM 3635 CD1 TRP A 222 15.861 11.001 -17.812 1.00 46.12 C -ATOM 3636 CD2 TRP A 222 17.677 10.024 -18.693 1.00 43.55 C -ATOM 3637 NE1 TRP A 222 16.943 11.249 -16.996 1.00 47.40 N -ATOM 3638 CE2 TRP A 222 18.090 10.669 -17.486 1.00 46.86 C -ATOM 3639 CE3 TRP A 222 18.675 9.328 -19.416 1.00 45.96 C -ATOM 3640 CZ2 TRP A 222 19.417 10.633 -17.024 1.00 43.08 C -ATOM 3641 CZ3 TRP A 222 20.009 9.281 -18.959 1.00 42.10 C -ATOM 3642 CH2 TRP A 222 20.380 9.928 -17.765 1.00 45.51 C -ATOM 3643 H TRP A 222 13.492 8.776 -21.429 1.00 0.00 H -ATOM 3644 HA TRP A 222 15.302 7.651 -19.522 1.00 0.00 H -ATOM 3645 HB3 TRP A 222 14.615 10.539 -20.195 1.00 0.00 H -ATOM 3646 HB2 TRP A 222 15.919 9.593 -20.853 1.00 0.00 H -ATOM 3647 HD1 TRP A 222 14.849 11.332 -17.639 1.00 0.00 H -ATOM 3648 HE1 TRP A 222 16.880 11.786 -16.140 1.00 0.00 H -ATOM 3649 HE3 TRP A 222 18.410 8.821 -20.332 1.00 0.00 H -ATOM 3650 HZ2 TRP A 222 19.692 11.139 -16.110 1.00 0.00 H -ATOM 3651 HZ3 TRP A 222 20.755 8.743 -19.522 1.00 0.00 H -ATOM 3652 HH2 TRP A 222 21.402 9.884 -17.418 1.00 0.00 H -ATOM 3653 N ALA A 223 12.630 9.160 -18.272 1.00 47.64 N -ATOM 3654 CA ALA A 223 11.770 9.291 -17.096 1.00 48.26 C -ATOM 3655 C ALA A 223 11.235 7.946 -16.568 1.00 48.93 C -ATOM 3656 O ALA A 223 11.058 7.821 -15.358 1.00 51.01 O -ATOM 3657 CB ALA A 223 10.624 10.255 -17.417 1.00 48.07 C -ATOM 3658 H ALA A 223 12.266 9.537 -19.135 1.00 0.00 H -ATOM 3659 HA ALA A 223 12.369 9.741 -16.301 1.00 0.00 H -ATOM 3660 HB1 ALA A 223 9.972 10.391 -16.554 1.00 0.00 H -ATOM 3661 HB2 ALA A 223 11.002 11.239 -17.694 1.00 0.00 H -ATOM 3662 HB3 ALA A 223 10.016 9.890 -18.244 1.00 0.00 H -ATOM 3663 N ILE A 224 11.038 6.956 -17.459 1.00 48.21 N -ATOM 3664 CA ILE A 224 10.691 5.575 -17.099 1.00 47.14 C -ATOM 3665 C ILE A 224 11.889 4.820 -16.481 1.00 46.04 C -ATOM 3666 O ILE A 224 11.679 4.012 -15.578 1.00 46.86 O -ATOM 3667 CB ILE A 224 10.146 4.769 -18.317 1.00 45.48 C -ATOM 3668 CG1 ILE A 224 8.836 5.389 -18.854 1.00 45.62 C -ATOM 3669 CG2 ILE A 224 9.926 3.262 -18.040 1.00 44.63 C -ATOM 3670 CD1 ILE A 224 8.486 4.955 -20.286 1.00 44.28 C -ATOM 3671 H ILE A 224 11.190 7.136 -18.441 1.00 0.00 H -ATOM 3672 HA ILE A 224 9.902 5.614 -16.346 1.00 0.00 H -ATOM 3673 HB ILE A 224 10.887 4.844 -19.114 1.00 0.00 H -ATOM 3674 HG13 ILE A 224 8.894 6.475 -18.838 1.00 0.00 H -ATOM 3675 HG12 ILE A 224 8.015 5.149 -18.180 1.00 0.00 H -ATOM 3676 HG21 ILE A 224 9.411 2.773 -18.863 1.00 0.00 H -ATOM 3677 HG22 ILE A 224 10.864 2.725 -17.901 1.00 0.00 H -ATOM 3678 HG23 ILE A 224 9.315 3.113 -17.149 1.00 0.00 H -ATOM 3679 HD11 ILE A 224 8.290 5.828 -20.907 1.00 0.00 H -ATOM 3680 HD12 ILE A 224 9.294 4.398 -20.762 1.00 0.00 H -ATOM 3681 HD13 ILE A 224 7.597 4.325 -20.302 1.00 0.00 H -ATOM 3682 N GLY A 225 13.117 5.125 -16.941 1.00 45.39 N -ATOM 3683 CA GLY A 225 14.364 4.600 -16.383 1.00 45.79 C -ATOM 3684 C GLY A 225 14.641 5.181 -14.989 1.00 45.88 C -ATOM 3685 O GLY A 225 15.124 4.457 -14.120 1.00 45.82 O -ATOM 3686 H GLY A 225 13.204 5.793 -17.696 1.00 0.00 H -ATOM 3687 HA3 GLY A 225 15.186 4.860 -17.049 1.00 0.00 H -ATOM 3688 HA2 GLY A 225 14.326 3.513 -16.325 1.00 0.00 H -ATOM 3689 N CYS A 226 14.286 6.459 -14.761 1.00 44.93 N -ATOM 3690 CA CYS A 226 14.339 7.126 -13.459 1.00 44.49 C -ATOM 3691 C CYS A 226 13.365 6.483 -12.459 1.00 43.96 C -ATOM 3692 O CYS A 226 13.772 6.177 -11.338 1.00 43.52 O -ATOM 3693 CB CYS A 226 14.048 8.635 -13.561 1.00 44.14 C -ATOM 3694 SG CYS A 226 15.365 9.492 -14.453 1.00 43.76 S -ATOM 3695 H CYS A 226 13.930 7.014 -15.528 1.00 0.00 H -ATOM 3696 HA CYS A 226 15.347 6.995 -13.067 1.00 0.00 H -ATOM 3697 HB3 CYS A 226 13.968 9.088 -12.572 1.00 0.00 H -ATOM 3698 HB2 CYS A 226 13.110 8.815 -14.080 1.00 0.00 H -ATOM 3699 HG CYS A 226 14.857 10.719 -14.314 1.00 0.00 H -ATOM 3700 N ILE A 227 12.114 6.260 -12.902 1.00 45.47 N -ATOM 3701 CA ILE A 227 11.055 5.587 -12.147 1.00 45.97 C -ATOM 3702 C ILE A 227 11.408 4.128 -11.787 1.00 47.17 C -ATOM 3703 O ILE A 227 11.144 3.727 -10.657 1.00 46.83 O -ATOM 3704 CB ILE A 227 9.690 5.663 -12.905 1.00 47.87 C -ATOM 3705 CG1 ILE A 227 9.125 7.103 -12.863 1.00 47.72 C -ATOM 3706 CG2 ILE A 227 8.600 4.669 -12.442 1.00 41.43 C -ATOM 3707 CD1 ILE A 227 8.071 7.402 -13.942 1.00 46.34 C -ATOM 3708 H ILE A 227 11.865 6.553 -13.837 1.00 0.00 H -ATOM 3709 HA ILE A 227 10.946 6.129 -11.204 1.00 0.00 H -ATOM 3710 HB ILE A 227 9.899 5.431 -13.949 1.00 0.00 H -ATOM 3711 HG13 ILE A 227 9.929 7.833 -12.960 1.00 0.00 H -ATOM 3712 HG12 ILE A 227 8.691 7.283 -11.880 1.00 0.00 H -ATOM 3713 HG21 ILE A 227 7.654 4.852 -12.951 1.00 0.00 H -ATOM 3714 HG22 ILE A 227 8.872 3.639 -12.668 1.00 0.00 H -ATOM 3715 HG23 ILE A 227 8.416 4.749 -11.370 1.00 0.00 H -ATOM 3716 HD11 ILE A 227 8.226 8.393 -14.371 1.00 0.00 H -ATOM 3717 HD12 ILE A 227 8.105 6.685 -14.763 1.00 0.00 H -ATOM 3718 HD13 ILE A 227 7.065 7.380 -13.523 1.00 0.00 H -ATOM 3719 N PHE A 228 12.033 3.382 -12.718 1.00 48.38 N -ATOM 3720 CA PHE A 228 12.483 2.002 -12.509 1.00 46.86 C -ATOM 3721 C PHE A 228 13.627 1.874 -11.486 1.00 47.80 C -ATOM 3722 O PHE A 228 13.588 0.961 -10.663 1.00 49.21 O -ATOM 3723 CB PHE A 228 12.819 1.341 -13.865 1.00 46.94 C -ATOM 3724 CG PHE A 228 13.351 -0.090 -13.839 1.00 43.57 C -ATOM 3725 CD1 PHE A 228 12.795 -1.065 -12.977 1.00 45.37 C -ATOM 3726 CD2 PHE A 228 14.288 -0.505 -14.809 1.00 44.16 C -ATOM 3727 CE1 PHE A 228 13.237 -2.380 -13.032 1.00 44.50 C -ATOM 3728 CE2 PHE A 228 14.699 -1.830 -14.864 1.00 41.62 C -ATOM 3729 CZ PHE A 228 14.189 -2.761 -13.969 1.00 42.16 C -ATOM 3730 H PHE A 228 12.205 3.774 -13.635 1.00 0.00 H -ATOM 3731 HA PHE A 228 11.628 1.465 -12.094 1.00 0.00 H -ATOM 3732 HB3 PHE A 228 13.540 1.968 -14.391 1.00 0.00 H -ATOM 3733 HB2 PHE A 228 11.923 1.336 -14.484 1.00 0.00 H -ATOM 3734 HD1 PHE A 228 12.031 -0.798 -12.263 1.00 0.00 H -ATOM 3735 HD2 PHE A 228 14.680 0.201 -15.524 1.00 0.00 H -ATOM 3736 HE1 PHE A 228 12.825 -3.115 -12.357 1.00 0.00 H -ATOM 3737 HE2 PHE A 228 15.412 -2.140 -15.614 1.00 0.00 H -ATOM 3738 HZ PHE A 228 14.516 -3.789 -14.017 1.00 0.00 H -ATOM 3739 N ALA A 229 14.595 2.808 -11.516 1.00 48.17 N -ATOM 3740 CA ALA A 229 15.683 2.885 -10.537 1.00 48.25 C -ATOM 3741 C ALA A 229 15.181 3.197 -9.118 1.00 50.15 C -ATOM 3742 O ALA A 229 15.689 2.619 -8.159 1.00 51.27 O -ATOM 3743 CB ALA A 229 16.707 3.934 -10.987 1.00 46.48 C -ATOM 3744 H ALA A 229 14.573 3.532 -12.222 1.00 0.00 H -ATOM 3745 HA ALA A 229 16.180 1.914 -10.510 1.00 0.00 H -ATOM 3746 HB1 ALA A 229 17.531 4.002 -10.277 1.00 0.00 H -ATOM 3747 HB2 ALA A 229 17.136 3.685 -11.957 1.00 0.00 H -ATOM 3748 HB3 ALA A 229 16.255 4.923 -11.073 1.00 0.00 H -ATOM 3749 N GLU A 230 14.163 4.067 -9.021 1.00 51.12 N -ATOM 3750 CA GLU A 230 13.486 4.427 -7.778 1.00 51.87 C -ATOM 3751 C GLU A 230 12.556 3.326 -7.237 1.00 51.94 C -ATOM 3752 O GLU A 230 12.378 3.251 -6.025 1.00 52.17 O -ATOM 3753 CB GLU A 230 12.792 5.785 -7.988 1.00 51.19 C -ATOM 3754 CG GLU A 230 11.979 6.312 -6.789 1.00 52.36 C -ATOM 3755 CD GLU A 230 11.378 7.702 -7.007 1.00 50.62 C -ATOM 3756 OE1 GLU A 230 11.521 8.241 -8.127 1.00 50.48 O -ATOM 3757 OE2 GLU A 230 10.779 8.216 -6.040 1.00 57.17 O -ATOM 3758 H GLU A 230 13.805 4.501 -9.861 1.00 0.00 H -ATOM 3759 HA GLU A 230 14.252 4.562 -7.016 1.00 0.00 H -ATOM 3760 HB3 GLU A 230 12.146 5.728 -8.865 1.00 0.00 H -ATOM 3761 HB2 GLU A 230 13.568 6.509 -8.229 1.00 0.00 H -ATOM 3762 HG3 GLU A 230 12.597 6.337 -5.894 1.00 0.00 H -ATOM 3763 HG2 GLU A 230 11.160 5.631 -6.576 1.00 0.00 H -ATOM 3764 N LEU A 231 12.018 2.466 -8.116 1.00 52.39 N -ATOM 3765 CA LEU A 231 11.256 1.276 -7.734 1.00 51.11 C -ATOM 3766 C LEU A 231 12.147 0.171 -7.135 1.00 51.05 C -ATOM 3767 O LEU A 231 11.696 -0.526 -6.227 1.00 51.03 O -ATOM 3768 CB LEU A 231 10.481 0.746 -8.960 1.00 51.06 C -ATOM 3769 CG LEU A 231 9.149 1.465 -9.259 1.00 50.37 C -ATOM 3770 CD1 LEU A 231 8.578 0.998 -10.616 1.00 45.57 C -ATOM 3771 CD2 LEU A 231 8.135 1.299 -8.107 1.00 49.67 C -ATOM 3772 H LEU A 231 12.170 2.603 -9.106 1.00 0.00 H -ATOM 3773 HA LEU A 231 10.550 1.564 -6.954 1.00 0.00 H -ATOM 3774 HB3 LEU A 231 10.264 -0.308 -8.827 1.00 0.00 H -ATOM 3775 HB2 LEU A 231 11.123 0.788 -9.839 1.00 0.00 H -ATOM 3776 HG LEU A 231 9.347 2.532 -9.343 1.00 0.00 H -ATOM 3777 HD11 LEU A 231 7.501 0.833 -10.595 1.00 0.00 H -ATOM 3778 HD12 LEU A 231 8.769 1.744 -11.386 1.00 0.00 H -ATOM 3779 HD13 LEU A 231 9.036 0.068 -10.954 1.00 0.00 H -ATOM 3780 HD21 LEU A 231 7.164 0.950 -8.445 1.00 0.00 H -ATOM 3781 HD22 LEU A 231 8.474 0.587 -7.354 1.00 0.00 H -ATOM 3782 HD23 LEU A 231 7.966 2.249 -7.603 1.00 0.00 H -ATOM 3783 N LEU A 232 13.387 0.037 -7.638 1.00 49.44 N -ATOM 3784 CA LEU A 232 14.363 -0.951 -7.174 1.00 50.60 C -ATOM 3785 C LEU A 232 15.014 -0.586 -5.824 1.00 50.39 C -ATOM 3786 O LEU A 232 15.364 -1.503 -5.082 1.00 51.19 O -ATOM 3787 CB LEU A 232 15.458 -1.136 -8.251 1.00 50.20 C -ATOM 3788 CG LEU A 232 15.022 -1.867 -9.544 1.00 51.02 C -ATOM 3789 CD1 LEU A 232 16.017 -1.616 -10.698 1.00 48.93 C -ATOM 3790 CD2 LEU A 232 14.793 -3.376 -9.320 1.00 51.45 C -ATOM 3791 H LEU A 232 13.682 0.636 -8.397 1.00 0.00 H -ATOM 3792 HA LEU A 232 13.842 -1.898 -7.026 1.00 0.00 H -ATOM 3793 HB3 LEU A 232 16.304 -1.680 -7.829 1.00 0.00 H -ATOM 3794 HB2 LEU A 232 15.846 -0.150 -8.510 1.00 0.00 H -ATOM 3795 HG LEU A 232 14.064 -1.450 -9.852 1.00 0.00 H -ATOM 3796 HD11 LEU A 232 16.343 -2.540 -11.176 1.00 0.00 H -ATOM 3797 HD12 LEU A 232 15.562 -1.001 -11.474 1.00 0.00 H -ATOM 3798 HD13 LEU A 232 16.915 -1.096 -10.363 1.00 0.00 H -ATOM 3799 HD21 LEU A 232 14.037 -3.756 -10.007 1.00 0.00 H -ATOM 3800 HD22 LEU A 232 15.705 -3.950 -9.484 1.00 0.00 H -ATOM 3801 HD23 LEU A 232 14.455 -3.603 -8.310 1.00 0.00 H -ATOM 3802 N THR A 233 15.189 0.717 -5.543 1.00 50.98 N -ATOM 3803 CA THR A 233 16.021 1.216 -4.438 1.00 51.07 C -ATOM 3804 C THR A 233 15.250 2.061 -3.398 1.00 52.96 C -ATOM 3805 O THR A 233 15.812 2.336 -2.339 1.00 55.55 O -ATOM 3806 CB THR A 233 17.169 2.102 -4.995 1.00 50.77 C -ATOM 3807 OG1 THR A 233 16.677 3.322 -5.514 1.00 47.78 O -ATOM 3808 CG2 THR A 233 18.019 1.407 -6.073 1.00 48.43 C -ATOM 3809 H THR A 233 14.865 1.409 -6.203 1.00 0.00 H -ATOM 3810 HA THR A 233 16.473 0.386 -3.891 1.00 0.00 H -ATOM 3811 HB THR A 233 17.836 2.363 -4.171 1.00 0.00 H -ATOM 3812 HG1 THR A 233 16.250 3.141 -6.358 1.00 0.00 H -ATOM 3813 HG21 THR A 233 18.868 2.026 -6.365 1.00 0.00 H -ATOM 3814 HG22 THR A 233 18.409 0.454 -5.714 1.00 0.00 H -ATOM 3815 HG23 THR A 233 17.446 1.192 -6.973 1.00 0.00 H -ATOM 3816 N SER A 234 14.005 2.466 -3.712 1.00 53.51 N -ATOM 3817 CA SER A 234 13.114 3.330 -2.918 1.00 55.16 C -ATOM 3818 C SER A 234 13.541 4.815 -2.817 1.00 55.47 C -ATOM 3819 O SER A 234 12.878 5.563 -2.100 1.00 54.50 O -ATOM 3820 CB SER A 234 12.788 2.705 -1.537 1.00 55.54 C -ATOM 3821 OG SER A 234 11.979 1.559 -1.704 1.00 56.13 O -ATOM 3822 H SER A 234 13.625 2.195 -4.608 1.00 0.00 H -ATOM 3823 HA SER A 234 12.176 3.364 -3.470 1.00 0.00 H -ATOM 3824 HB3 SER A 234 12.219 3.398 -0.916 1.00 0.00 H -ATOM 3825 HB2 SER A 234 13.680 2.448 -0.968 1.00 0.00 H -ATOM 3826 HG SER A 234 12.507 0.877 -2.126 1.00 0.00 H -ATOM 3827 N GLU A 235 14.597 5.232 -3.542 1.00 56.61 N -ATOM 3828 CA GLU A 235 15.117 6.606 -3.560 1.00 57.16 C -ATOM 3829 C GLU A 235 15.160 7.126 -5.012 1.00 55.89 C -ATOM 3830 O GLU A 235 15.570 6.358 -5.883 1.00 54.68 O -ATOM 3831 CB GLU A 235 16.550 6.622 -2.987 1.00 58.59 C -ATOM 3832 CG GLU A 235 16.649 6.106 -1.537 1.00 67.11 C -ATOM 3833 CD GLU A 235 17.994 6.380 -0.856 1.00 76.39 C -ATOM 3834 OE1 GLU A 235 18.848 7.061 -1.466 1.00 79.23 O -ATOM 3835 OE2 GLU A 235 18.130 5.923 0.299 1.00 83.58 O -ATOM 3836 H GLU A 235 15.091 4.571 -4.125 1.00 0.00 H -ATOM 3837 HA GLU A 235 14.501 7.239 -2.928 1.00 0.00 H -ATOM 3838 HB3 GLU A 235 16.922 7.647 -3.034 1.00 0.00 H -ATOM 3839 HB2 GLU A 235 17.217 6.030 -3.618 1.00 0.00 H -ATOM 3840 HG3 GLU A 235 16.469 5.031 -1.512 1.00 0.00 H -ATOM 3841 HG2 GLU A 235 15.866 6.561 -0.933 1.00 0.00 H -ATOM 3842 N PRO A 236 14.787 8.408 -5.269 1.00 54.06 N -ATOM 3843 CA PRO A 236 14.993 9.034 -6.592 1.00 53.11 C -ATOM 3844 C PRO A 236 16.474 9.044 -7.011 1.00 53.33 C -ATOM 3845 O PRO A 236 17.306 9.583 -6.280 1.00 53.27 O -ATOM 3846 CB PRO A 236 14.415 10.458 -6.456 1.00 52.82 C -ATOM 3847 CG PRO A 236 13.560 10.433 -5.201 1.00 54.31 C -ATOM 3848 CD PRO A 236 14.213 9.369 -4.327 1.00 54.73 C -ATOM 3849 HA PRO A 236 14.396 8.472 -7.307 1.00 0.00 H -ATOM 3850 HB3 PRO A 236 13.832 10.748 -7.332 1.00 0.00 H -ATOM 3851 HB2 PRO A 236 15.199 11.204 -6.345 1.00 0.00 H -ATOM 3852 HG3 PRO A 236 12.553 10.112 -5.467 1.00 0.00 H -ATOM 3853 HG2 PRO A 236 13.476 11.405 -4.714 1.00 0.00 H -ATOM 3854 HD2 PRO A 236 15.015 9.796 -3.724 1.00 0.00 H -ATOM 3855 HD3 PRO A 236 13.463 8.939 -3.662 1.00 0.00 H -ATOM 3856 N ILE A 237 16.772 8.397 -8.151 1.00 52.76 N -ATOM 3857 CA ILE A 237 18.132 8.191 -8.662 1.00 51.32 C -ATOM 3858 C ILE A 237 18.940 9.482 -8.907 1.00 51.49 C -ATOM 3859 O ILE A 237 20.141 9.484 -8.640 1.00 51.33 O -ATOM 3860 CB ILE A 237 18.160 7.273 -9.923 1.00 50.94 C -ATOM 3861 CG1 ILE A 237 19.583 7.043 -10.488 1.00 50.15 C -ATOM 3862 CG2 ILE A 237 17.199 7.736 -11.032 1.00 47.69 C -ATOM 3863 CD1 ILE A 237 19.764 5.746 -11.286 1.00 44.89 C -ATOM 3864 H ILE A 237 16.027 7.988 -8.696 1.00 0.00 H -ATOM 3865 HA ILE A 237 18.663 7.663 -7.872 1.00 0.00 H -ATOM 3866 HB ILE A 237 17.807 6.296 -9.593 1.00 0.00 H -ATOM 3867 HG13 ILE A 237 20.293 7.010 -9.663 1.00 0.00 H -ATOM 3868 HG12 ILE A 237 19.878 7.891 -11.107 1.00 0.00 H -ATOM 3869 HG21 ILE A 237 17.285 7.114 -11.922 1.00 0.00 H -ATOM 3870 HG22 ILE A 237 16.162 7.686 -10.705 1.00 0.00 H -ATOM 3871 HG23 ILE A 237 17.396 8.761 -11.333 1.00 0.00 H -ATOM 3872 HD11 ILE A 237 20.672 5.795 -11.885 1.00 0.00 H -ATOM 3873 HD12 ILE A 237 19.851 4.884 -10.625 1.00 0.00 H -ATOM 3874 HD13 ILE A 237 18.934 5.562 -11.966 1.00 0.00 H -ATOM 3875 N PHE A 238 18.269 10.559 -9.340 1.00 51.77 N -ATOM 3876 CA PHE A 238 18.878 11.865 -9.571 1.00 52.49 C -ATOM 3877 C PHE A 238 18.230 12.923 -8.658 1.00 52.51 C -ATOM 3878 O PHE A 238 17.879 14.003 -9.135 1.00 49.36 O -ATOM 3879 CB PHE A 238 18.800 12.224 -11.071 1.00 52.36 C -ATOM 3880 CG PHE A 238 19.352 11.182 -12.028 1.00 51.46 C -ATOM 3881 CD1 PHE A 238 20.712 10.814 -11.989 1.00 49.42 C -ATOM 3882 CD2 PHE A 238 18.496 10.539 -12.944 1.00 47.57 C -ATOM 3883 CE1 PHE A 238 21.190 9.852 -12.869 1.00 51.46 C -ATOM 3884 CE2 PHE A 238 18.992 9.568 -13.803 1.00 46.99 C -ATOM 3885 CZ PHE A 238 20.336 9.231 -13.770 1.00 45.02 C -ATOM 3886 H PHE A 238 17.276 10.492 -9.535 1.00 0.00 H -ATOM 3887 HA PHE A 238 19.929 11.834 -9.297 1.00 0.00 H -ATOM 3888 HB3 PHE A 238 19.371 13.135 -11.244 1.00 0.00 H -ATOM 3889 HB2 PHE A 238 17.771 12.451 -11.349 1.00 0.00 H -ATOM 3890 HD1 PHE A 238 21.384 11.280 -11.283 1.00 0.00 H -ATOM 3891 HD2 PHE A 238 17.449 10.798 -12.974 1.00 0.00 H -ATOM 3892 HE1 PHE A 238 22.231 9.581 -12.853 1.00 0.00 H -ATOM 3893 HE2 PHE A 238 18.332 9.079 -14.504 1.00 0.00 H -ATOM 3894 HZ PHE A 238 20.719 8.480 -14.446 1.00 0.00 H -ATOM 3895 N HID A 239 18.111 12.604 -7.354 1.00 55.61 N -ATOM 3896 CA HID A 239 17.637 13.511 -6.301 1.00 57.77 C -ATOM 3897 C HID A 239 18.555 14.737 -6.149 1.00 57.75 C -ATOM 3898 O HID A 239 19.767 14.572 -6.014 1.00 58.16 O -ATOM 3899 CB HID A 239 17.524 12.745 -4.965 1.00 58.39 C -ATOM 3900 CG HID A 239 16.962 13.561 -3.825 1.00 62.31 C -ATOM 3901 ND1 HID A 239 17.754 14.315 -2.975 1.00 65.52 N -ATOM 3902 CD2 HID A 239 15.670 13.749 -3.387 1.00 67.89 C -ATOM 3903 CE1 HID A 239 16.940 14.922 -2.109 1.00 69.21 C -ATOM 3904 NE2 HID A 239 15.659 14.626 -2.300 1.00 71.59 N -ATOM 3905 H HID A 239 18.395 11.684 -7.046 1.00 0.00 H -ATOM 3906 HA HID A 239 16.638 13.845 -6.586 1.00 0.00 H -ATOM 3907 HB3 HID A 239 18.500 12.356 -4.670 1.00 0.00 H -ATOM 3908 HB2 HID A 239 16.882 11.874 -5.083 1.00 0.00 H -ATOM 3909 HD1 HID A 239 18.760 14.405 -3.016 1.00 0.00 H -ATOM 3910 HD2 HID A 239 14.751 13.338 -3.781 1.00 0.00 H -ATOM 3911 HE1 HID A 239 17.285 15.586 -1.331 1.00 0.00 H -ATOM 3912 N CYS A 240 17.948 15.933 -6.148 1.00 58.63 N -ATOM 3913 CA CYS A 240 18.653 17.212 -6.157 1.00 60.81 C -ATOM 3914 C CYS A 240 17.817 18.290 -5.441 1.00 61.73 C -ATOM 3915 O CYS A 240 16.587 18.216 -5.434 1.00 59.65 O -ATOM 3916 CB CYS A 240 19.007 17.607 -7.609 1.00 59.64 C -ATOM 3917 SG CYS A 240 20.082 19.064 -7.698 1.00 64.11 S -ATOM 3918 H CYS A 240 16.942 15.980 -6.228 1.00 0.00 H -ATOM 3919 HA CYS A 240 19.580 17.100 -5.592 1.00 0.00 H -ATOM 3920 HB3 CYS A 240 18.096 17.813 -8.170 1.00 0.00 H -ATOM 3921 HB2 CYS A 240 19.515 16.788 -8.119 1.00 0.00 H -ATOM 3922 HG CYS A 240 20.214 19.067 -9.027 1.00 0.00 H -ATOM 3923 N ARG A 241 18.514 19.289 -4.875 1.00 65.47 N -ATOM 3924 CA ARG A 241 17.951 20.490 -4.256 1.00 69.21 C -ATOM 3925 C ARG A 241 17.307 21.438 -5.298 1.00 72.27 C -ATOM 3926 O ARG A 241 17.677 21.419 -6.473 1.00 72.09 O -ATOM 3927 CB ARG A 241 19.084 21.160 -3.444 1.00 69.67 C -ATOM 3928 CG ARG A 241 18.676 22.410 -2.638 0.00 69.17 C -ATOM 3929 CD ARG A 241 19.845 23.032 -1.861 0.00 69.14 C -ATOM 3930 NE ARG A 241 19.458 24.298 -1.220 0.00 69.09 N -ATOM 3931 CZ ARG A 241 19.307 25.487 -1.830 0.00 69.04 C -ATOM 3932 NH1 ARG A 241 19.534 25.644 -3.141 0.00 69.01 N -ATOM 3933 NH2 ARG A 241 18.917 26.544 -1.108 0.00 68.99 N -ATOM 3934 H ARG A 241 19.520 19.284 -4.962 1.00 0.00 H -ATOM 3935 HA ARG A 241 17.172 20.170 -3.562 1.00 0.00 H -ATOM 3936 HB3 ARG A 241 19.898 21.415 -4.122 1.00 0.00 H -ATOM 3937 HB2 ARG A 241 19.502 20.429 -2.750 1.00 0.00 H -ATOM 3938 HG3 ARG A 241 17.926 22.078 -1.920 1.00 0.00 H -ATOM 3939 HG2 ARG A 241 18.199 23.177 -3.244 1.00 0.00 H -ATOM 3940 HD3 ARG A 241 20.767 23.098 -2.440 1.00 0.00 H -ATOM 3941 HD2 ARG A 241 20.060 22.373 -1.020 1.00 0.00 H -ATOM 3942 HE ARG A 241 19.241 24.236 -0.236 1.00 0.00 H -ATOM 3943 HH12 ARG A 241 19.393 26.537 -3.587 1.00 0.00 H -ATOM 3944 HH11 ARG A 241 19.805 24.848 -3.719 1.00 0.00 H -ATOM 3945 HH22 ARG A 241 18.791 27.444 -1.549 1.00 0.00 H -ATOM 3946 HH21 ARG A 241 18.741 26.451 -0.119 1.00 0.00 H -ATOM 3947 N GLN A 242 16.340 22.241 -4.829 1.00 76.47 N -ATOM 3948 CA GLN A 242 15.572 23.213 -5.611 1.00 79.58 C -ATOM 3949 C GLN A 242 16.340 24.532 -5.859 1.00 81.52 C -ATOM 3950 O GLN A 242 17.079 24.978 -4.981 1.00 82.48 O -ATOM 3951 CB GLN A 242 14.269 23.517 -4.834 1.00 79.51 C -ATOM 3952 CG GLN A 242 13.324 22.307 -4.673 0.00 79.33 C -ATOM 3953 CD GLN A 242 12.132 22.588 -3.754 0.00 79.36 C -ATOM 3954 OE1 GLN A 242 11.637 23.711 -3.681 0.00 79.35 O -ATOM 3955 NE2 GLN A 242 11.641 21.556 -3.065 0.00 79.37 N -ATOM 3956 H GLN A 242 16.107 22.201 -3.848 1.00 0.00 H -ATOM 3957 HA GLN A 242 15.316 22.767 -6.574 1.00 0.00 H -ATOM 3958 HB3 GLN A 242 13.722 24.314 -5.338 1.00 0.00 H -ATOM 3959 HB2 GLN A 242 14.524 23.909 -3.847 1.00 0.00 H -ATOM 3960 HG3 GLN A 242 13.868 21.445 -4.284 1.00 0.00 H -ATOM 3961 HG2 GLN A 242 12.931 22.021 -5.647 1.00 0.00 H -ATOM 3962 HE22 GLN A 242 10.847 21.690 -2.457 1.00 0.00 H -ATOM 3963 HE21 GLN A 242 12.058 20.640 -3.142 1.00 0.00 H -ATOM 3964 N GLU A 243 16.058 25.168 -7.013 1.00 83.62 N -ATOM 3965 CA GLU A 243 16.318 26.576 -7.381 1.00 84.73 C -ATOM 3966 C GLU A 243 17.773 27.061 -7.562 1.00 85.52 C -ATOM 3967 O GLU A 243 17.936 28.146 -8.122 1.00 86.64 O -ATOM 3968 CB GLU A 243 15.611 27.548 -6.406 1.00 85.11 C -ATOM 3969 CG GLU A 243 14.076 27.476 -6.419 0.00 84.81 C -ATOM 3970 CD GLU A 243 13.474 28.541 -5.501 0.00 84.90 C -ATOM 3971 OE1 GLU A 243 13.751 29.735 -5.753 0.00 84.88 O -ATOM 3972 OE2 GLU A 243 12.755 28.144 -4.559 0.00 84.90 O -ATOM 3973 H GLU A 243 15.457 24.685 -7.665 1.00 0.00 H -ATOM 3974 HA GLU A 243 15.858 26.701 -8.363 1.00 0.00 H -ATOM 3975 HB3 GLU A 243 15.904 28.574 -6.635 1.00 0.00 H -ATOM 3976 HB2 GLU A 243 15.966 27.376 -5.388 1.00 0.00 H -ATOM 3977 HG3 GLU A 243 13.734 26.490 -6.107 1.00 0.00 H -ATOM 3978 HG2 GLU A 243 13.698 27.639 -7.428 1.00 0.00 H -ATOM 3979 N ASP A 244 18.777 26.305 -7.089 1.00 39.20 N -ATOM 3980 CA ASP A 244 20.208 26.654 -6.906 1.00 38.03 C -ATOM 3981 C ASP A 244 20.938 27.371 -8.064 1.00 38.61 C -ATOM 3982 O ASP A 244 22.007 27.942 -7.848 1.00 38.19 O -ATOM 3983 CB ASP A 244 21.088 25.438 -6.480 1.00 0.00 C -ATOM 3984 CG ASP A 244 20.360 24.108 -6.269 1.00 0.00 C -ATOM 3985 OD1 ASP A 244 19.940 23.513 -7.287 1.00 0.00 O -ATOM 3986 OD2 ASP A 244 20.237 23.718 -5.090 1.00 0.00 O -ATOM 3987 HB2 ASP A 244 21.897 25.236 -7.185 1.00 0.00 H -ATOM 3988 HB3 ASP A 244 21.613 25.686 -5.558 1.00 0.00 H -ATOM 3989 H ASP A 244 18.522 25.414 -6.682 1.00 0.00 H -ATOM 3990 HA ASP A 244 20.217 27.363 -6.077 1.00 0.00 H -ATOM 3991 N ILE A 245 20.378 27.261 -9.270 1.00 39.83 N -ATOM 3992 CA ILE A 245 21.042 27.430 -10.549 1.00 39.77 C -ATOM 3993 C ILE A 245 20.571 28.665 -11.349 1.00 40.23 C -ATOM 3994 O ILE A 245 21.107 28.889 -12.434 1.00 39.92 O -ATOM 3995 CB ILE A 245 20.730 26.160 -11.381 1.00 0.00 C -ATOM 3996 CG1 ILE A 245 19.217 25.969 -11.696 1.00 0.00 C -ATOM 3997 CG2 ILE A 245 21.372 24.904 -10.753 1.00 0.00 C -ATOM 3998 CD1 ILE A 245 18.429 25.046 -10.751 1.00 0.00 C -ATOM 3999 HB ILE A 245 21.227 26.280 -12.345 1.00 0.00 H -ATOM 4000 HG12 ILE A 245 18.681 26.913 -11.776 1.00 0.00 H -ATOM 4001 HG13 ILE A 245 19.150 25.561 -12.695 1.00 0.00 H -ATOM 4002 HG21 ILE A 245 21.183 24.019 -11.357 1.00 0.00 H -ATOM 4003 HG22 ILE A 245 22.449 25.022 -10.648 1.00 0.00 H -ATOM 4004 HG23 ILE A 245 20.991 24.691 -9.754 1.00 0.00 H -ATOM 4005 HD11 ILE A 245 17.365 25.276 -10.785 1.00 0.00 H -ATOM 4006 HD12 ILE A 245 18.546 24.003 -11.043 1.00 0.00 H -ATOM 4007 HD13 ILE A 245 18.743 25.135 -9.713 1.00 0.00 H -ATOM 4008 H ILE A 245 19.473 26.814 -9.322 1.00 0.00 H -ATOM 4009 HA ILE A 245 22.121 27.517 -10.412 1.00 0.00 H -ATOM 4010 N LYS A 246 19.592 29.427 -10.819 1.00 40.52 N -ATOM 4011 CA LYS A 246 18.934 30.587 -11.442 1.00 40.12 C -ATOM 4012 C LYS A 246 18.064 30.148 -12.638 1.00 40.07 C -ATOM 4013 O LYS A 246 18.424 30.401 -13.787 1.00 39.51 O -ATOM 4014 CB LYS A 246 19.959 31.699 -11.795 1.00 0.00 C -ATOM 4015 CG LYS A 246 20.692 32.271 -10.563 1.00 0.00 C -ATOM 4016 CD LYS A 246 22.131 32.758 -10.825 1.00 0.00 C -ATOM 4017 CE LYS A 246 23.204 31.653 -10.773 1.00 0.00 C -ATOM 4018 NZ LYS A 246 23.261 30.843 -12.003 1.00 0.00 N -ATOM 4019 HB2 LYS A 246 20.676 31.337 -12.528 1.00 0.00 H -ATOM 4020 HB3 LYS A 246 19.450 32.523 -12.298 1.00 0.00 H -ATOM 4021 HG2 LYS A 246 20.109 33.113 -10.188 1.00 0.00 H -ATOM 4022 HG3 LYS A 246 20.706 31.554 -9.742 1.00 0.00 H -ATOM 4023 HD2 LYS A 246 22.177 33.271 -11.787 1.00 0.00 H -ATOM 4024 HD3 LYS A 246 22.379 33.517 -10.083 1.00 0.00 H -ATOM 4025 HE2 LYS A 246 24.184 32.113 -10.648 1.00 0.00 H -ATOM 4026 HE3 LYS A 246 23.050 31.002 -9.912 1.00 0.00 H -ATOM 4027 HZ1 LYS A 246 22.382 30.359 -12.138 1.00 0.00 H -ATOM 4028 HZ2 LYS A 246 23.440 31.441 -12.795 1.00 0.00 H -ATOM 4029 HZ3 LYS A 246 24.003 30.161 -11.923 1.00 0.00 H -ATOM 4030 H LYS A 246 19.225 29.162 -9.914 1.00 0.00 H -ATOM 4031 HA LYS A 246 18.253 30.995 -10.693 1.00 0.00 H -ATOM 4032 N THR A 247 16.952 29.462 -12.315 1.00 39.24 N -ATOM 4033 CA THR A 247 16.013 28.802 -13.232 1.00 39.28 C -ATOM 4034 C THR A 247 15.177 29.771 -14.125 1.00 39.02 C -ATOM 4035 O THR A 247 15.395 30.981 -14.085 1.00 37.21 O -ATOM 4036 CB THR A 247 15.108 27.826 -12.412 1.00 0.00 C -ATOM 4037 OG1 THR A 247 14.350 26.950 -13.229 1.00 0.00 O -ATOM 4038 CG2 THR A 247 14.119 28.528 -11.463 1.00 0.00 C -ATOM 4039 HB THR A 247 15.756 27.189 -11.808 1.00 0.00 H -ATOM 4040 HG1 THR A 247 14.948 26.341 -13.675 1.00 0.00 H -ATOM 4041 HG21 THR A 247 14.637 29.191 -10.769 1.00 0.00 H -ATOM 4042 HG22 THR A 247 13.383 29.122 -12.005 1.00 0.00 H -ATOM 4043 HG23 THR A 247 13.571 27.799 -10.863 1.00 0.00 H -ATOM 4044 H THR A 247 16.750 29.324 -11.336 1.00 0.00 H -ATOM 4045 HA THR A 247 16.614 28.193 -13.909 1.00 0.00 H -ATOM 4046 N SER A 248 14.270 29.194 -14.937 1.00 86.11 N -ATOM 4047 CA SER A 248 13.478 29.736 -16.056 1.00 86.07 C -ATOM 4048 C SER A 248 14.124 29.415 -17.416 1.00 85.26 C -ATOM 4049 O SER A 248 13.402 29.144 -18.375 1.00 85.69 O -ATOM 4050 CB SER A 248 13.032 31.211 -15.892 1.00 86.52 C -ATOM 4051 OG SER A 248 14.018 32.146 -16.289 1.00 86.47 O -ATOM 4052 HA SER A 248 12.563 29.143 -16.021 1.00 0.00 H -ATOM 4053 HB3 SER A 248 12.725 31.417 -14.866 1.00 0.00 H -ATOM 4054 HB2 SER A 248 12.154 31.390 -16.512 1.00 0.00 H -ATOM 4055 HG SER A 248 14.739 32.100 -15.652 1.00 0.00 H -ATOM 4056 H SER A 248 14.164 28.194 -14.825 1.00 0.00 H -ATOM 4057 N ASN A 249 15.467 29.372 -17.444 1.00 83.09 N -ATOM 4058 CA ASN A 249 16.284 28.791 -18.510 1.00 80.73 C -ATOM 4059 C ASN A 249 16.240 27.242 -18.456 1.00 77.41 C -ATOM 4060 O ASN A 249 15.947 26.688 -17.394 1.00 76.67 O -ATOM 4061 CB ASN A 249 17.731 29.357 -18.406 1.00 81.67 C -ATOM 4062 CG ASN A 249 18.528 29.005 -17.137 1.00 83.09 C -ATOM 4063 OD1 ASN A 249 17.974 28.604 -16.118 1.00 84.51 O -ATOM 4064 ND2 ASN A 249 19.851 29.167 -17.196 1.00 83.47 N -ATOM 4065 H ASN A 249 15.972 29.596 -16.597 1.00 0.00 H -ATOM 4066 HA ASN A 249 15.857 29.121 -19.458 1.00 0.00 H -ATOM 4067 HB3 ASN A 249 17.694 30.444 -18.483 1.00 0.00 H -ATOM 4068 HB2 ASN A 249 18.323 29.023 -19.257 1.00 0.00 H -ATOM 4069 HD22 ASN A 249 20.414 28.952 -16.386 1.00 0.00 H -ATOM 4070 HD21 ASN A 249 20.295 29.503 -18.038 1.00 0.00 H -ATOM 4071 N PRO A 250 16.565 26.557 -19.576 1.00 73.51 N -ATOM 4072 CA PRO A 250 16.655 25.085 -19.584 1.00 70.45 C -ATOM 4073 C PRO A 250 17.869 24.504 -18.833 1.00 67.03 C -ATOM 4074 O PRO A 250 17.803 23.340 -18.443 1.00 66.23 O -ATOM 4075 CB PRO A 250 16.706 24.736 -21.077 1.00 70.32 C -ATOM 4076 CG PRO A 250 17.358 25.948 -21.724 1.00 72.63 C -ATOM 4077 CD PRO A 250 16.788 27.107 -20.916 1.00 73.71 C -ATOM 4078 HA PRO A 250 15.755 24.651 -19.145 1.00 0.00 H -ATOM 4079 HB3 PRO A 250 15.689 24.617 -21.453 1.00 0.00 H -ATOM 4080 HB2 PRO A 250 17.242 23.812 -21.289 1.00 0.00 H -ATOM 4081 HG3 PRO A 250 17.169 26.031 -22.794 1.00 0.00 H -ATOM 4082 HG2 PRO A 250 18.440 25.899 -21.582 1.00 0.00 H -ATOM 4083 HD2 PRO A 250 17.460 27.963 -20.946 1.00 0.00 H -ATOM 4084 HD3 PRO A 250 15.826 27.418 -21.326 1.00 0.00 H -ATOM 4085 N TYR A 251 18.942 25.295 -18.652 1.00 62.92 N -ATOM 4086 CA TYR A 251 20.170 24.860 -17.989 1.00 61.50 C -ATOM 4087 C TYR A 251 20.000 24.816 -16.465 1.00 61.34 C -ATOM 4088 O TYR A 251 19.656 25.834 -15.864 1.00 62.85 O -ATOM 4089 CB TYR A 251 21.340 25.772 -18.405 1.00 61.66 C -ATOM 4090 CG TYR A 251 22.711 25.283 -17.968 1.00 60.68 C -ATOM 4091 CD1 TYR A 251 23.325 24.212 -18.652 1.00 58.55 C -ATOM 4092 CD2 TYR A 251 23.382 25.897 -16.890 1.00 57.85 C -ATOM 4093 CE1 TYR A 251 24.610 23.774 -18.278 1.00 56.07 C -ATOM 4094 CE2 TYR A 251 24.666 25.458 -16.515 1.00 58.42 C -ATOM 4095 CZ TYR A 251 25.285 24.403 -17.215 1.00 59.00 C -ATOM 4096 OH TYR A 251 26.548 24.012 -16.884 1.00 58.13 O -ATOM 4097 H TYR A 251 18.929 26.246 -18.991 1.00 0.00 H -ATOM 4098 HA TYR A 251 20.399 23.855 -18.340 1.00 0.00 H -ATOM 4099 HB3 TYR A 251 21.180 26.787 -18.041 1.00 0.00 H -ATOM 4100 HB2 TYR A 251 21.362 25.854 -19.489 1.00 0.00 H -ATOM 4101 HD1 TYR A 251 22.816 23.731 -19.474 1.00 0.00 H -ATOM 4102 HD2 TYR A 251 22.919 26.714 -16.356 1.00 0.00 H -ATOM 4103 HE1 TYR A 251 25.083 22.966 -18.819 1.00 0.00 H -ATOM 4104 HE2 TYR A 251 25.185 25.947 -15.703 1.00 0.00 H -ATOM 4105 HH TYR A 251 27.000 24.651 -16.316 1.00 0.00 H -ATOM 4106 N HID A 252 20.275 23.639 -15.880 1.00 60.78 N -ATOM 4107 CA HID A 252 20.241 23.409 -14.440 1.00 61.08 C -ATOM 4108 C HID A 252 21.509 22.642 -14.041 1.00 58.91 C -ATOM 4109 O HID A 252 21.553 21.419 -14.179 1.00 58.81 O -ATOM 4110 CB HID A 252 18.923 22.707 -14.017 1.00 63.68 C -ATOM 4111 CG HID A 252 17.640 23.374 -14.479 1.00 68.18 C -ATOM 4112 ND1 HID A 252 16.891 22.894 -15.539 1.00 72.43 N -ATOM 4113 CD2 HID A 252 16.944 24.477 -14.027 1.00 71.25 C -ATOM 4114 CE1 HID A 252 15.847 23.711 -15.699 1.00 75.22 C -ATOM 4115 NE2 HID A 252 15.814 24.697 -14.815 1.00 73.61 N -ATOM 4116 H HID A 252 20.558 22.853 -16.449 1.00 0.00 H -ATOM 4117 HA HID A 252 20.299 24.368 -13.934 1.00 0.00 H -ATOM 4118 HB3 HID A 252 18.886 22.625 -12.931 1.00 0.00 H -ATOM 4119 HB2 HID A 252 18.914 21.682 -14.387 1.00 0.00 H -ATOM 4120 HD1 HID A 252 17.108 22.093 -16.115 1.00 0.00 H -ATOM 4121 HD2 HID A 252 17.144 25.140 -13.206 1.00 0.00 H -ATOM 4122 HE1 HID A 252 15.109 23.588 -16.477 1.00 0.00 H -ATOM 4123 N HID A 253 22.521 23.402 -13.582 1.00 56.95 N -ATOM 4124 CA HID A 253 23.855 22.943 -13.185 1.00 56.40 C -ATOM 4125 C HID A 253 23.856 21.816 -12.138 1.00 55.36 C -ATOM 4126 O HID A 253 24.440 20.771 -12.403 1.00 54.76 O -ATOM 4127 CB HID A 253 24.710 24.153 -12.741 1.00 56.04 C -ATOM 4128 CG HID A 253 26.073 23.825 -12.174 1.00 55.49 C -ATOM 4129 ND1 HID A 253 26.290 23.568 -10.830 1.00 54.60 N -ATOM 4130 CD2 HID A 253 27.307 23.718 -12.772 1.00 59.89 C -ATOM 4131 CE1 HID A 253 27.589 23.297 -10.683 1.00 57.38 C -ATOM 4132 NE2 HID A 253 28.270 23.370 -11.821 1.00 62.10 N -ATOM 4133 H HID A 253 22.379 24.400 -13.522 1.00 0.00 H -ATOM 4134 HA HID A 253 24.323 22.531 -14.082 1.00 0.00 H -ATOM 4135 HB3 HID A 253 24.177 24.739 -11.996 1.00 0.00 H -ATOM 4136 HB2 HID A 253 24.858 24.820 -13.590 1.00 0.00 H -ATOM 4137 HD1 HID A 253 25.588 23.567 -10.091 1.00 0.00 H -ATOM 4138 HD2 HID A 253 27.568 23.844 -13.812 1.00 0.00 H -ATOM 4139 HE1 HID A 253 28.040 23.046 -9.735 1.00 0.00 H -ATOM 4140 N ASP A 254 23.223 22.028 -10.972 1.00 54.49 N -ATOM 4141 CA ASP A 254 23.252 21.062 -9.863 1.00 55.10 C -ATOM 4142 C ASP A 254 22.518 19.742 -10.176 1.00 52.74 C -ATOM 4143 O ASP A 254 22.877 18.713 -9.604 1.00 53.90 O -ATOM 4144 CB ASP A 254 22.825 21.638 -8.490 1.00 57.58 C -ATOM 4145 CG ASP A 254 23.623 22.854 -7.989 1.00 61.50 C -ATOM 4146 OD1 ASP A 254 24.237 23.566 -8.816 1.00 65.61 O -ATOM 4147 OD2 ASP A 254 23.568 23.081 -6.762 1.00 68.93 O -ATOM 4148 H ASP A 254 22.779 22.915 -10.782 1.00 0.00 H -ATOM 4149 HA ASP A 254 24.303 20.792 -9.743 1.00 0.00 H -ATOM 4150 HB3 ASP A 254 22.924 20.852 -7.740 1.00 0.00 H -ATOM 4151 HB2 ASP A 254 21.775 21.923 -8.527 1.00 0.00 H -ATOM 4152 N GLN A 255 21.547 19.775 -11.107 1.00 50.89 N -ATOM 4153 CA GLN A 255 20.884 18.582 -11.631 1.00 49.76 C -ATOM 4154 C GLN A 255 21.800 17.779 -12.577 1.00 49.30 C -ATOM 4155 O GLN A 255 21.812 16.552 -12.488 1.00 49.13 O -ATOM 4156 CB GLN A 255 19.557 18.980 -12.315 1.00 50.04 C -ATOM 4157 CG GLN A 255 18.682 17.786 -12.751 1.00 48.79 C -ATOM 4158 CD GLN A 255 18.241 16.921 -11.572 1.00 49.99 C -ATOM 4159 OE1 GLN A 255 17.605 17.413 -10.645 1.00 46.75 O -ATOM 4160 NE2 GLN A 255 18.564 15.629 -11.608 1.00 45.81 N -ATOM 4161 H GLN A 255 21.297 20.656 -11.534 1.00 0.00 H -ATOM 4162 HA GLN A 255 20.656 17.944 -10.775 1.00 0.00 H -ATOM 4163 HB3 GLN A 255 19.764 19.600 -13.187 1.00 0.00 H -ATOM 4164 HB2 GLN A 255 18.978 19.613 -11.640 1.00 0.00 H -ATOM 4165 HG3 GLN A 255 19.209 17.167 -13.476 1.00 0.00 H -ATOM 4166 HG2 GLN A 255 17.791 18.149 -13.258 1.00 0.00 H -ATOM 4167 HE22 GLN A 255 18.296 15.025 -10.842 1.00 0.00 H -ATOM 4168 HE21 GLN A 255 19.083 15.249 -12.386 1.00 0.00 H -ATOM 4169 N LEU A 256 22.569 18.480 -13.433 1.00 48.66 N -ATOM 4170 CA LEU A 256 23.601 17.900 -14.301 1.00 48.52 C -ATOM 4171 C LEU A 256 24.760 17.290 -13.498 1.00 47.49 C -ATOM 4172 O LEU A 256 25.187 16.188 -13.834 1.00 47.64 O -ATOM 4173 CB LEU A 256 24.127 18.963 -15.291 1.00 47.73 C -ATOM 4174 CG LEU A 256 23.150 19.289 -16.439 1.00 48.27 C -ATOM 4175 CD1 LEU A 256 23.535 20.612 -17.134 1.00 46.23 C -ATOM 4176 CD2 LEU A 256 23.023 18.117 -17.437 1.00 44.68 C -ATOM 4177 H LEU A 256 22.496 19.489 -13.451 1.00 0.00 H -ATOM 4178 HA LEU A 256 23.141 17.088 -14.867 1.00 0.00 H -ATOM 4179 HB3 LEU A 256 25.075 18.644 -15.726 1.00 0.00 H -ATOM 4180 HB2 LEU A 256 24.359 19.872 -14.739 1.00 0.00 H -ATOM 4181 HG LEU A 256 22.168 19.452 -15.995 1.00 0.00 H -ATOM 4182 HD11 LEU A 256 22.673 21.275 -17.212 1.00 0.00 H -ATOM 4183 HD12 LEU A 256 24.306 21.159 -16.589 1.00 0.00 H -ATOM 4184 HD13 LEU A 256 23.922 20.455 -18.139 1.00 0.00 H -ATOM 4185 HD21 LEU A 256 23.024 18.447 -18.476 1.00 0.00 H -ATOM 4186 HD22 LEU A 256 23.834 17.397 -17.327 1.00 0.00 H -ATOM 4187 HD23 LEU A 256 22.092 17.575 -17.277 1.00 0.00 H -ATOM 4188 N ASP A 257 25.198 17.984 -12.430 1.00 48.94 N -ATOM 4189 CA ASP A 257 26.183 17.535 -11.440 1.00 48.67 C -ATOM 4190 C ASP A 257 25.795 16.174 -10.833 1.00 48.74 C -ATOM 4191 O ASP A 257 26.606 15.251 -10.880 1.00 48.77 O -ATOM 4192 CB ASP A 257 26.401 18.609 -10.341 1.00 49.82 C -ATOM 4193 CG ASP A 257 27.377 18.234 -9.217 1.00 51.19 C -ATOM 4194 OD1 ASP A 257 28.406 17.593 -9.521 1.00 47.92 O -ATOM 4195 OD2 ASP A 257 27.105 18.648 -8.070 1.00 59.52 O -ATOM 4196 H ASP A 257 24.794 18.895 -12.252 1.00 0.00 H -ATOM 4197 HA ASP A 257 27.124 17.400 -11.976 1.00 0.00 H -ATOM 4198 HB3 ASP A 257 25.440 18.810 -9.873 1.00 0.00 H -ATOM 4199 HB2 ASP A 257 26.728 19.550 -10.784 1.00 0.00 H -ATOM 4200 N ARG A 258 24.551 16.070 -10.333 1.00 49.84 N -ATOM 4201 CA ARG A 258 23.978 14.847 -9.772 1.00 50.40 C -ATOM 4202 C ARG A 258 23.897 13.681 -10.777 1.00 48.77 C -ATOM 4203 O ARG A 258 24.161 12.546 -10.381 1.00 49.71 O -ATOM 4204 CB ARG A 258 22.614 15.170 -9.120 1.00 50.67 C -ATOM 4205 CG ARG A 258 21.823 13.940 -8.638 1.00 53.88 C -ATOM 4206 CD ARG A 258 22.487 13.187 -7.470 1.00 53.19 C -ATOM 4207 NE ARG A 258 21.854 11.884 -7.218 1.00 56.32 N -ATOM 4208 CZ ARG A 258 22.042 11.117 -6.130 1.00 59.10 C -ATOM 4209 NH1 ARG A 258 22.847 11.504 -5.131 1.00 63.74 N -ATOM 4210 NH2 ARG A 258 21.415 9.937 -6.048 1.00 59.15 N -ATOM 4211 H ARG A 258 23.950 16.885 -10.333 1.00 0.00 H -ATOM 4212 HA ARG A 258 24.660 14.541 -8.978 1.00 0.00 H -ATOM 4213 HB3 ARG A 258 21.993 15.703 -9.842 1.00 0.00 H -ATOM 4214 HB2 ARG A 258 22.762 15.861 -8.289 1.00 0.00 H -ATOM 4215 HG3 ARG A 258 21.562 13.269 -9.454 1.00 0.00 H -ATOM 4216 HG2 ARG A 258 20.875 14.339 -8.282 1.00 0.00 H -ATOM 4217 HD3 ARG A 258 22.278 13.760 -6.566 1.00 0.00 H -ATOM 4218 HD2 ARG A 258 23.572 13.123 -7.547 1.00 0.00 H -ATOM 4219 HE ARG A 258 21.284 11.512 -7.964 1.00 0.00 H -ATOM 4220 HH12 ARG A 258 22.979 10.919 -4.319 1.00 0.00 H -ATOM 4221 HH11 ARG A 258 23.319 12.395 -5.182 1.00 0.00 H -ATOM 4222 HH22 ARG A 258 21.519 9.344 -5.237 1.00 0.00 H -ATOM 4223 HH21 ARG A 258 20.837 9.617 -6.817 1.00 0.00 H -ATOM 4224 N ILE A 259 23.566 13.975 -12.046 1.00 47.57 N -ATOM 4225 CA ILE A 259 23.562 12.992 -13.132 1.00 47.72 C -ATOM 4226 C ILE A 259 24.970 12.443 -13.438 1.00 47.63 C -ATOM 4227 O ILE A 259 25.093 11.240 -13.649 1.00 46.85 O -ATOM 4228 CB ILE A 259 22.871 13.537 -14.421 1.00 47.44 C -ATOM 4229 CG1 ILE A 259 21.348 13.681 -14.194 1.00 48.60 C -ATOM 4230 CG2 ILE A 259 23.126 12.721 -15.710 1.00 47.13 C -ATOM 4231 CD1 ILE A 259 20.652 14.613 -15.195 1.00 43.46 C -ATOM 4232 H ILE A 259 23.351 14.930 -12.301 1.00 0.00 H -ATOM 4233 HA ILE A 259 22.976 12.141 -12.786 1.00 0.00 H -ATOM 4234 HB ILE A 259 23.268 14.537 -14.598 1.00 0.00 H -ATOM 4235 HG13 ILE A 259 21.144 14.052 -13.189 1.00 0.00 H -ATOM 4236 HG12 ILE A 259 20.879 12.697 -14.238 1.00 0.00 H -ATOM 4237 HG21 ILE A 259 22.575 13.131 -16.557 1.00 0.00 H -ATOM 4238 HG22 ILE A 259 24.177 12.725 -15.999 1.00 0.00 H -ATOM 4239 HG23 ILE A 259 22.815 11.682 -15.589 1.00 0.00 H -ATOM 4240 HD11 ILE A 259 19.746 15.034 -14.761 1.00 0.00 H -ATOM 4241 HD12 ILE A 259 21.294 15.445 -15.485 1.00 0.00 H -ATOM 4242 HD13 ILE A 259 20.363 14.078 -16.101 1.00 0.00 H -ATOM 4243 N PHE A 260 26.003 13.302 -13.396 1.00 49.59 N -ATOM 4244 CA PHE A 260 27.400 12.909 -13.601 1.00 49.58 C -ATOM 4245 C PHE A 260 28.015 12.190 -12.385 1.00 50.62 C -ATOM 4246 O PHE A 260 28.910 11.373 -12.582 1.00 51.58 O -ATOM 4247 CB PHE A 260 28.245 14.138 -13.987 1.00 50.12 C -ATOM 4248 CG PHE A 260 27.778 14.934 -15.194 1.00 49.75 C -ATOM 4249 CD1 PHE A 260 27.331 14.297 -16.374 1.00 49.09 C -ATOM 4250 CD2 PHE A 260 27.918 16.339 -15.189 1.00 45.31 C -ATOM 4251 CE1 PHE A 260 26.954 15.059 -17.472 1.00 49.82 C -ATOM 4252 CE2 PHE A 260 27.525 17.080 -16.292 1.00 49.11 C -ATOM 4253 CZ PHE A 260 27.040 16.444 -17.427 1.00 51.09 C -ATOM 4254 H PHE A 260 25.833 14.284 -13.221 1.00 0.00 H -ATOM 4255 HA PHE A 260 27.432 12.199 -14.428 1.00 0.00 H -ATOM 4256 HB3 PHE A 260 29.274 13.833 -14.178 1.00 0.00 H -ATOM 4257 HB2 PHE A 260 28.276 14.817 -13.135 1.00 0.00 H -ATOM 4258 HD1 PHE A 260 27.265 13.222 -16.431 1.00 0.00 H -ATOM 4259 HD2 PHE A 260 28.302 16.846 -14.315 1.00 0.00 H -ATOM 4260 HE1 PHE A 260 26.595 14.573 -18.367 1.00 0.00 H -ATOM 4261 HE2 PHE A 260 27.601 18.156 -16.260 1.00 0.00 H -ATOM 4262 HZ PHE A 260 26.742 17.025 -18.287 1.00 0.00 H -ATOM 4263 N ASN A 261 27.522 12.462 -11.161 1.00 50.98 N -ATOM 4264 CA ASN A 261 27.896 11.741 -9.935 1.00 54.02 C -ATOM 4265 C ASN A 261 27.354 10.299 -9.901 1.00 53.02 C -ATOM 4266 O ASN A 261 27.913 9.480 -9.172 1.00 53.25 O -ATOM 4267 CB ASN A 261 27.412 12.527 -8.690 1.00 56.17 C -ATOM 4268 CG ASN A 261 28.282 13.738 -8.338 1.00 61.96 C -ATOM 4269 OD1 ASN A 261 29.507 13.645 -8.320 1.00 70.85 O -ATOM 4270 ND2 ASN A 261 27.656 14.872 -8.020 1.00 68.35 N -ATOM 4271 H ASN A 261 26.818 13.183 -11.061 1.00 0.00 H -ATOM 4272 HA ASN A 261 28.986 11.714 -9.941 1.00 0.00 H -ATOM 4273 HB3 ASN A 261 27.456 11.883 -7.810 1.00 0.00 H -ATOM 4274 HB2 ASN A 261 26.366 12.813 -8.798 1.00 0.00 H -ATOM 4275 HD22 ASN A 261 28.190 15.707 -7.820 1.00 0.00 H -ATOM 4276 HD21 ASN A 261 26.649 14.932 -8.044 1.00 0.00 H -ATOM 4277 N VAL A 262 26.298 10.015 -10.680 1.00 54.28 N -ATOM 4278 CA VAL A 262 25.639 8.713 -10.738 1.00 53.18 C -ATOM 4279 C VAL A 262 26.017 7.928 -12.008 1.00 53.88 C -ATOM 4280 O VAL A 262 26.227 6.725 -11.894 1.00 51.09 O -ATOM 4281 CB VAL A 262 24.097 8.886 -10.662 1.00 53.78 C -ATOM 4282 CG1 VAL A 262 23.269 7.638 -11.037 1.00 52.05 C -ATOM 4283 CG2 VAL A 262 23.673 9.379 -9.267 1.00 49.71 C -ATOM 4284 H VAL A 262 25.889 10.747 -11.243 1.00 0.00 H -ATOM 4285 HA VAL A 262 25.941 8.104 -9.883 1.00 0.00 H -ATOM 4286 HB VAL A 262 23.826 9.679 -11.359 1.00 0.00 H -ATOM 4287 HG11 VAL A 262 22.214 7.805 -10.834 1.00 0.00 H -ATOM 4288 HG12 VAL A 262 23.345 7.392 -12.097 1.00 0.00 H -ATOM 4289 HG13 VAL A 262 23.581 6.765 -10.466 1.00 0.00 H -ATOM 4290 HG21 VAL A 262 22.611 9.614 -9.244 1.00 0.00 H -ATOM 4291 HG22 VAL A 262 23.865 8.624 -8.505 1.00 0.00 H -ATOM 4292 HG23 VAL A 262 24.205 10.283 -8.973 1.00 0.00 H -ATOM 4293 N MET A 263 26.093 8.592 -13.175 1.00 55.02 N -ATOM 4294 CA MET A 263 26.353 7.960 -14.476 1.00 55.07 C -ATOM 4295 C MET A 263 27.820 8.060 -14.928 1.00 55.84 C -ATOM 4296 O MET A 263 28.215 7.290 -15.802 1.00 56.48 O -ATOM 4297 CB MET A 263 25.470 8.617 -15.565 1.00 55.08 C -ATOM 4298 CG MET A 263 23.953 8.539 -15.330 1.00 54.61 C -ATOM 4299 SD MET A 263 23.235 6.880 -15.172 1.00 56.14 S -ATOM 4300 CE MET A 263 23.758 6.143 -16.741 1.00 46.39 C -ATOM 4301 H MET A 263 25.888 9.583 -13.200 1.00 0.00 H -ATOM 4302 HA MET A 263 26.105 6.898 -14.428 1.00 0.00 H -ATOM 4303 HB3 MET A 263 25.692 8.174 -16.537 1.00 0.00 H -ATOM 4304 HB2 MET A 263 25.747 9.667 -15.673 1.00 0.00 H -ATOM 4305 HG3 MET A 263 23.440 9.043 -16.150 1.00 0.00 H -ATOM 4306 HG2 MET A 263 23.695 9.097 -14.434 1.00 0.00 H -ATOM 4307 HE1 MET A 263 23.252 5.190 -16.896 1.00 0.00 H -ATOM 4308 HE2 MET A 263 23.517 6.806 -17.572 1.00 0.00 H -ATOM 4309 HE3 MET A 263 24.832 5.960 -16.741 1.00 0.00 H -ATOM 4310 N GLY A 264 28.580 9.024 -14.384 1.00 55.65 N -ATOM 4311 CA GLY A 264 29.868 9.451 -14.932 1.00 53.37 C -ATOM 4312 C GLY A 264 29.649 10.554 -15.981 1.00 52.10 C -ATOM 4313 O GLY A 264 28.537 10.761 -16.473 1.00 52.15 O -ATOM 4314 H GLY A 264 28.190 9.607 -13.657 1.00 0.00 H -ATOM 4315 HA3 GLY A 264 30.410 8.618 -15.383 1.00 0.00 H -ATOM 4316 HA2 GLY A 264 30.491 9.836 -14.128 1.00 0.00 H -ATOM 4317 N PHE A 265 30.736 11.259 -16.332 1.00 52.55 N -ATOM 4318 CA PHE A 265 30.737 12.299 -17.364 1.00 52.27 C -ATOM 4319 C PHE A 265 30.900 11.611 -18.741 1.00 52.09 C -ATOM 4320 O PHE A 265 31.856 10.849 -18.900 1.00 51.92 O -ATOM 4321 CB PHE A 265 31.908 13.260 -17.074 1.00 50.98 C -ATOM 4322 CG PHE A 265 31.790 14.598 -17.780 1.00 50.25 C -ATOM 4323 CD1 PHE A 265 30.970 15.603 -17.227 1.00 52.65 C -ATOM 4324 CD2 PHE A 265 32.336 14.789 -19.067 1.00 51.21 C -ATOM 4325 CE1 PHE A 265 30.755 16.785 -17.920 1.00 50.25 C -ATOM 4326 CE2 PHE A 265 32.113 15.982 -19.743 1.00 51.07 C -ATOM 4327 CZ PHE A 265 31.330 16.977 -19.168 1.00 50.33 C -ATOM 4328 H PHE A 265 31.629 11.043 -15.914 1.00 0.00 H -ATOM 4329 HA PHE A 265 29.807 12.859 -17.269 1.00 0.00 H -ATOM 4330 HB3 PHE A 265 32.868 12.802 -17.320 1.00 0.00 H -ATOM 4331 HB2 PHE A 265 31.940 13.467 -16.008 1.00 0.00 H -ATOM 4332 HD1 PHE A 265 30.500 15.454 -16.265 1.00 0.00 H -ATOM 4333 HD2 PHE A 265 32.922 14.011 -19.531 1.00 0.00 H -ATOM 4334 HE1 PHE A 265 30.128 17.553 -17.493 1.00 0.00 H -ATOM 4335 HE2 PHE A 265 32.539 16.132 -20.724 1.00 0.00 H -ATOM 4336 HZ PHE A 265 31.153 17.901 -19.695 1.00 0.00 H -ATOM 4337 N PRO A 266 29.964 11.845 -19.692 1.00 50.93 N -ATOM 4338 CA PRO A 266 29.937 11.118 -20.976 1.00 52.14 C -ATOM 4339 C PRO A 266 31.129 11.461 -21.887 1.00 53.51 C -ATOM 4340 O PRO A 266 31.458 12.638 -22.046 1.00 53.76 O -ATOM 4341 CB PRO A 266 28.593 11.535 -21.599 1.00 50.24 C -ATOM 4342 CG PRO A 266 28.310 12.914 -21.026 1.00 51.25 C -ATOM 4343 CD PRO A 266 28.876 12.822 -19.613 1.00 51.81 C -ATOM 4344 HA PRO A 266 29.929 10.041 -20.792 1.00 0.00 H -ATOM 4345 HB3 PRO A 266 27.816 10.840 -21.274 1.00 0.00 H -ATOM 4346 HB2 PRO A 266 28.593 11.530 -22.691 1.00 0.00 H -ATOM 4347 HG3 PRO A 266 27.255 13.189 -21.053 1.00 0.00 H -ATOM 4348 HG2 PRO A 266 28.864 13.663 -21.593 1.00 0.00 H -ATOM 4349 HD2 PRO A 266 29.209 13.802 -19.267 1.00 0.00 H -ATOM 4350 HD3 PRO A 266 28.125 12.447 -18.919 1.00 0.00 H -ATOM 4351 N ALA A 267 31.758 10.420 -22.458 1.00 54.21 N -ATOM 4352 CA ALA A 267 32.797 10.546 -23.482 1.00 54.41 C -ATOM 4353 C ALA A 267 32.219 11.052 -24.812 1.00 54.10 C -ATOM 4354 O ALA A 267 31.017 10.922 -25.052 1.00 53.77 O -ATOM 4355 CB ALA A 267 33.500 9.192 -23.664 1.00 54.56 C -ATOM 4356 H ALA A 267 31.419 9.479 -22.291 1.00 0.00 H -ATOM 4357 HA ALA A 267 33.541 11.263 -23.142 1.00 0.00 H -ATOM 4358 HB1 ALA A 267 34.389 9.292 -24.286 1.00 0.00 H -ATOM 4359 HB2 ALA A 267 33.819 8.782 -22.705 1.00 0.00 H -ATOM 4360 HB3 ALA A 267 32.852 8.457 -24.140 1.00 0.00 H -ATOM 4361 N ASP A 268 33.100 11.605 -25.663 1.00 56.50 N -ATOM 4362 CA ASP A 268 32.758 12.113 -27.000 1.00 57.94 C -ATOM 4363 C ASP A 268 32.166 11.030 -27.921 1.00 57.82 C -ATOM 4364 O ASP A 268 31.284 11.349 -28.714 1.00 58.57 O -ATOM 4365 CB ASP A 268 33.925 12.832 -27.726 1.00 60.42 C -ATOM 4366 CG ASP A 268 34.669 13.918 -26.934 1.00 65.51 C -ATOM 4367 OD1 ASP A 268 34.235 14.260 -25.811 1.00 65.68 O -ATOM 4368 OD2 ASP A 268 35.665 14.420 -27.498 1.00 73.31 O -ATOM 4369 H ASP A 268 34.064 11.717 -25.385 1.00 0.00 H -ATOM 4370 HA ASP A 268 31.971 12.856 -26.850 1.00 0.00 H -ATOM 4371 HB3 ASP A 268 33.537 13.296 -28.634 1.00 0.00 H -ATOM 4372 HB2 ASP A 268 34.662 12.084 -28.022 1.00 0.00 H -ATOM 4373 N LYS A 269 32.626 9.775 -27.769 1.00 56.77 N -ATOM 4374 CA LYS A 269 32.101 8.606 -28.474 1.00 57.09 C -ATOM 4375 C LYS A 269 30.712 8.167 -27.969 1.00 56.58 C -ATOM 4376 O LYS A 269 29.930 7.667 -28.776 1.00 56.88 O -ATOM 4377 CB LYS A 269 33.142 7.467 -28.391 1.00 57.39 C -ATOM 4378 CG LYS A 269 32.764 6.196 -29.175 0.00 57.21 C -ATOM 4379 CD LYS A 269 33.889 5.153 -29.203 0.00 57.26 C -ATOM 4380 CE LYS A 269 33.497 3.901 -30.000 0.00 57.25 C -ATOM 4381 NZ LYS A 269 34.585 2.910 -30.013 0.00 57.25 N -ATOM 4382 H LYS A 269 33.351 9.597 -27.089 1.00 0.00 H -ATOM 4383 HA LYS A 269 31.991 8.878 -29.527 1.00 0.00 H -ATOM 4384 HB3 LYS A 269 33.324 7.207 -27.347 1.00 0.00 H -ATOM 4385 HB2 LYS A 269 34.090 7.840 -28.779 1.00 0.00 H -ATOM 4386 HG3 LYS A 269 32.496 6.470 -30.197 1.00 0.00 H -ATOM 4387 HG2 LYS A 269 31.877 5.738 -28.737 1.00 0.00 H -ATOM 4388 HD3 LYS A 269 34.147 4.873 -28.180 1.00 0.00 H -ATOM 4389 HD2 LYS A 269 34.786 5.598 -29.636 1.00 0.00 H -ATOM 4390 HE3 LYS A 269 33.253 4.168 -31.029 1.00 0.00 H -ATOM 4391 HE2 LYS A 269 32.608 3.440 -29.567 1.00 0.00 H -ATOM 4392 HZ1 LYS A 269 34.799 2.631 -29.067 1.00 0.00 H -ATOM 4393 HZ2 LYS A 269 34.297 2.100 -30.545 1.00 0.00 H -ATOM 4394 HZ3 LYS A 269 35.406 3.315 -30.439 1.00 0.00 H -ATOM 4395 N ASP A 270 30.422 8.365 -26.669 1.00 56.78 N -ATOM 4396 CA ASP A 270 29.135 8.038 -26.035 1.00 56.79 C -ATOM 4397 C ASP A 270 27.978 8.913 -26.540 1.00 55.81 C -ATOM 4398 O ASP A 270 26.873 8.393 -26.687 1.00 54.84 O -ATOM 4399 CB ASP A 270 29.157 8.082 -24.484 1.00 56.80 C -ATOM 4400 CG ASP A 270 30.291 7.304 -23.810 1.00 62.01 C -ATOM 4401 OD1 ASP A 270 30.800 6.344 -24.429 1.00 62.15 O -ATOM 4402 OD2 ASP A 270 30.588 7.653 -22.646 1.00 68.07 O -ATOM 4403 H ASP A 270 31.112 8.792 -26.067 1.00 0.00 H -ATOM 4404 HA ASP A 270 28.899 7.012 -26.323 1.00 0.00 H -ATOM 4405 HB3 ASP A 270 28.213 7.700 -24.091 1.00 0.00 H -ATOM 4406 HB2 ASP A 270 29.240 9.122 -24.166 1.00 0.00 H -ATOM 4407 N TRP A 271 28.254 10.203 -26.794 1.00 54.11 N -ATOM 4408 CA TRP A 271 27.277 11.191 -27.235 1.00 54.40 C -ATOM 4409 C TRP A 271 28.008 12.218 -28.111 1.00 55.06 C -ATOM 4410 O TRP A 271 28.500 13.221 -27.598 1.00 52.99 O -ATOM 4411 CB TRP A 271 26.582 11.801 -25.992 1.00 53.95 C -ATOM 4412 CG TRP A 271 25.420 12.734 -26.197 1.00 52.76 C -ATOM 4413 CD1 TRP A 271 24.829 13.058 -27.371 1.00 52.86 C -ATOM 4414 CD2 TRP A 271 24.673 13.455 -25.170 1.00 49.92 C -ATOM 4415 NE1 TRP A 271 23.791 13.937 -27.146 1.00 51.60 N -ATOM 4416 CE2 TRP A 271 23.651 14.225 -25.805 1.00 48.77 C -ATOM 4417 CE3 TRP A 271 24.758 13.540 -23.760 1.00 47.30 C -ATOM 4418 CZ2 TRP A 271 22.771 15.047 -25.082 1.00 47.55 C -ATOM 4419 CZ3 TRP A 271 23.879 14.358 -23.024 1.00 45.53 C -ATOM 4420 CH2 TRP A 271 22.888 15.112 -23.682 1.00 46.27 C -ATOM 4421 H TRP A 271 29.195 10.545 -26.653 1.00 0.00 H -ATOM 4422 HA TRP A 271 26.522 10.698 -27.849 1.00 0.00 H -ATOM 4423 HB3 TRP A 271 27.318 12.325 -25.379 1.00 0.00 H -ATOM 4424 HB2 TRP A 271 26.211 10.996 -25.358 1.00 0.00 H -ATOM 4425 HD1 TRP A 271 25.125 12.680 -28.339 1.00 0.00 H -ATOM 4426 HE1 TRP A 271 23.211 14.295 -27.893 1.00 0.00 H -ATOM 4427 HE3 TRP A 271 25.517 12.973 -23.241 1.00 0.00 H -ATOM 4428 HZ2 TRP A 271 22.017 15.624 -25.597 1.00 0.00 H -ATOM 4429 HZ3 TRP A 271 23.972 14.410 -21.949 1.00 0.00 H -ATOM 4430 HH2 TRP A 271 22.223 15.742 -23.113 1.00 0.00 H -ATOM 4431 N GLU A 272 28.090 11.923 -29.418 1.00 57.53 N -ATOM 4432 CA GLU A 272 28.770 12.739 -30.431 1.00 60.21 C -ATOM 4433 C GLU A 272 28.063 14.079 -30.715 1.00 60.56 C -ATOM 4434 O GLU A 272 28.743 15.095 -30.861 1.00 61.86 O -ATOM 4435 CB GLU A 272 28.945 11.908 -31.720 1.00 61.39 C -ATOM 4436 CG GLU A 272 29.892 10.699 -31.540 1.00 64.36 C -ATOM 4437 CD GLU A 272 30.029 9.803 -32.775 1.00 67.25 C -ATOM 4438 OE1 GLU A 272 29.563 10.212 -33.862 1.00 69.28 O -ATOM 4439 OE2 GLU A 272 30.612 8.710 -32.606 1.00 69.24 O -ATOM 4440 H GLU A 272 27.683 11.059 -29.751 1.00 0.00 H -ATOM 4441 HA GLU A 272 29.762 12.988 -30.053 1.00 0.00 H -ATOM 4442 HB3 GLU A 272 29.328 12.548 -32.516 1.00 0.00 H -ATOM 4443 HB2 GLU A 272 27.968 11.558 -32.059 1.00 0.00 H -ATOM 4444 HG3 GLU A 272 29.562 10.074 -30.710 1.00 0.00 H -ATOM 4445 HG2 GLU A 272 30.889 11.054 -31.284 1.00 0.00 H -ATOM 4446 N ASP A 273 26.719 14.061 -30.741 1.00 60.46 N -ATOM 4447 CA ASP A 273 25.849 15.229 -30.938 1.00 61.20 C -ATOM 4448 C ASP A 273 25.632 16.082 -29.671 1.00 59.71 C -ATOM 4449 O ASP A 273 24.802 16.991 -29.714 1.00 59.22 O -ATOM 4450 CB ASP A 273 24.493 14.860 -31.591 1.00 62.43 C -ATOM 4451 CG ASP A 273 24.601 14.100 -32.916 1.00 64.68 C -ATOM 4452 OD1 ASP A 273 25.464 14.484 -33.738 1.00 65.17 O -ATOM 4453 OD2 ASP A 273 23.738 13.223 -33.132 1.00 72.35 O -ATOM 4454 H ASP A 273 26.241 13.177 -30.619 1.00 0.00 H -ATOM 4455 HA ASP A 273 26.359 15.896 -31.637 1.00 0.00 H -ATOM 4456 HB3 ASP A 273 23.875 15.741 -31.760 1.00 0.00 H -ATOM 4457 HB2 ASP A 273 23.949 14.232 -30.886 1.00 0.00 H -ATOM 4458 N ILE A 274 26.396 15.840 -28.586 1.00 57.99 N -ATOM 4459 CA ILE A 274 26.401 16.689 -27.386 1.00 57.85 C -ATOM 4460 C ILE A 274 26.901 18.124 -27.681 1.00 58.50 C -ATOM 4461 O ILE A 274 26.471 19.057 -27.007 1.00 57.20 O -ATOM 4462 CB ILE A 274 27.256 16.072 -26.237 1.00 57.51 C -ATOM 4463 CG1 ILE A 274 26.889 16.666 -24.855 1.00 57.84 C -ATOM 4464 CG2 ILE A 274 28.783 16.130 -26.473 1.00 50.59 C -ATOM 4465 CD1 ILE A 274 27.453 15.877 -23.664 1.00 57.06 C -ATOM 4466 H ILE A 274 27.057 15.076 -28.599 1.00 0.00 H -ATOM 4467 HA ILE A 274 25.368 16.754 -27.042 1.00 0.00 H -ATOM 4468 HB ILE A 274 26.991 15.017 -26.202 1.00 0.00 H -ATOM 4469 HG13 ILE A 274 25.804 16.709 -24.751 1.00 0.00 H -ATOM 4470 HG12 ILE A 274 27.235 17.697 -24.786 1.00 0.00 H -ATOM 4471 HG21 ILE A 274 29.316 15.498 -25.762 1.00 0.00 H -ATOM 4472 HG22 ILE A 274 29.045 15.783 -27.472 1.00 0.00 H -ATOM 4473 HG23 ILE A 274 29.175 17.140 -26.366 1.00 0.00 H -ATOM 4474 HD11 ILE A 274 26.821 15.995 -22.784 1.00 0.00 H -ATOM 4475 HD12 ILE A 274 27.520 14.810 -23.879 1.00 0.00 H -ATOM 4476 HD13 ILE A 274 28.452 16.226 -23.401 1.00 0.00 H -ATOM 4477 N LYS A 275 27.756 18.266 -28.711 1.00 60.72 N -ATOM 4478 CA LYS A 275 28.287 19.527 -29.227 1.00 62.14 C -ATOM 4479 C LYS A 275 27.232 20.419 -29.908 1.00 62.68 C -ATOM 4480 O LYS A 275 27.407 21.637 -29.918 1.00 64.12 O -ATOM 4481 CB LYS A 275 29.451 19.222 -30.192 1.00 63.27 C -ATOM 4482 CG LYS A 275 30.659 18.570 -29.496 0.00 62.61 C -ATOM 4483 CD LYS A 275 31.832 18.301 -30.448 0.00 62.71 C -ATOM 4484 CE LYS A 275 33.038 17.690 -29.719 0.00 62.68 C -ATOM 4485 NZ LYS A 275 34.156 17.433 -30.641 0.00 62.67 N -ATOM 4486 H LYS A 275 28.046 17.437 -29.209 1.00 0.00 H -ATOM 4487 HA LYS A 275 28.682 20.087 -28.384 1.00 0.00 H -ATOM 4488 HB3 LYS A 275 29.786 20.150 -30.659 1.00 0.00 H -ATOM 4489 HB2 LYS A 275 29.102 18.581 -31.004 1.00 0.00 H -ATOM 4490 HG3 LYS A 275 30.358 17.631 -29.030 1.00 0.00 H -ATOM 4491 HG2 LYS A 275 30.997 19.217 -28.687 1.00 0.00 H -ATOM 4492 HD3 LYS A 275 32.128 19.232 -30.934 1.00 0.00 H -ATOM 4493 HD2 LYS A 275 31.504 17.629 -31.243 1.00 0.00 H -ATOM 4494 HE3 LYS A 275 32.756 16.750 -29.243 1.00 0.00 H -ATOM 4495 HE2 LYS A 275 33.382 18.359 -28.929 1.00 0.00 H -ATOM 4496 HZ1 LYS A 275 34.927 17.029 -30.127 1.00 0.00 H -ATOM 4497 HZ2 LYS A 275 33.860 16.787 -31.360 1.00 0.00 H -ATOM 4498 HZ3 LYS A 275 34.452 18.300 -31.067 1.00 0.00 H -ATOM 4499 N LYS A 276 26.165 19.807 -30.450 1.00 63.90 N -ATOM 4500 CA LYS A 276 25.066 20.491 -31.140 1.00 63.81 C -ATOM 4501 C LYS A 276 24.021 21.091 -30.178 1.00 63.68 C -ATOM 4502 O LYS A 276 23.209 21.903 -30.622 1.00 64.55 O -ATOM 4503 CB LYS A 276 24.395 19.510 -32.124 1.00 63.95 C -ATOM 4504 CG LYS A 276 25.341 18.995 -33.224 1.00 65.86 C -ATOM 4505 CD LYS A 276 24.658 17.991 -34.162 1.00 69.22 C -ATOM 4506 CE LYS A 276 25.607 17.452 -35.240 0.00 68.38 C -ATOM 4507 NZ LYS A 276 25.006 16.317 -35.960 0.00 68.55 N -ATOM 4508 H LYS A 276 26.079 18.803 -30.374 1.00 0.00 H -ATOM 4509 HA LYS A 276 25.481 21.319 -31.718 1.00 0.00 H -ATOM 4510 HB3 LYS A 276 23.546 19.999 -32.604 1.00 0.00 H -ATOM 4511 HB2 LYS A 276 23.981 18.663 -31.576 1.00 0.00 H -ATOM 4512 HG3 LYS A 276 26.208 18.514 -32.771 1.00 0.00 H -ATOM 4513 HG2 LYS A 276 25.723 19.837 -33.802 1.00 0.00 H -ATOM 4514 HD3 LYS A 276 23.798 18.464 -34.639 1.00 0.00 H -ATOM 4515 HD2 LYS A 276 24.261 17.164 -33.573 1.00 0.00 H -ATOM 4516 HE3 LYS A 276 26.536 17.103 -34.787 1.00 0.00 H -ATOM 4517 HE2 LYS A 276 25.866 18.239 -35.949 1.00 0.00 H -ATOM 4518 HZ1 LYS A 276 24.872 15.558 -35.298 1.00 0.00 H -ATOM 4519 HZ2 LYS A 276 24.118 16.585 -36.358 1.00 0.00 H -ATOM 4520 HZ3 LYS A 276 25.630 16.006 -36.690 1.00 0.00 H -ATOM 4521 N MET A 277 24.058 20.698 -28.893 1.00 62.06 N -ATOM 4522 CA MET A 277 23.188 21.211 -27.834 1.00 61.45 C -ATOM 4523 C MET A 277 23.543 22.680 -27.501 1.00 59.91 C -ATOM 4524 O MET A 277 24.729 22.950 -27.306 1.00 58.79 O -ATOM 4525 CB MET A 277 23.364 20.330 -26.581 1.00 61.31 C -ATOM 4526 CG MET A 277 23.059 18.832 -26.780 1.00 62.46 C -ATOM 4527 SD MET A 277 21.436 18.411 -27.478 1.00 61.02 S -ATOM 4528 CE MET A 277 20.351 19.299 -26.335 1.00 56.92 C -ATOM 4529 H MET A 277 24.764 20.036 -28.602 1.00 0.00 H -ATOM 4530 HA MET A 277 22.166 21.097 -28.183 1.00 0.00 H -ATOM 4531 HB3 MET A 277 22.716 20.714 -25.797 1.00 0.00 H -ATOM 4532 HB2 MET A 277 24.377 20.433 -26.190 1.00 0.00 H -ATOM 4533 HG3 MET A 277 23.158 18.317 -25.825 1.00 0.00 H -ATOM 4534 HG2 MET A 277 23.807 18.392 -27.437 1.00 0.00 H -ATOM 4535 HE1 MET A 277 19.314 19.024 -26.518 1.00 0.00 H -ATOM 4536 HE2 MET A 277 20.608 19.046 -25.309 1.00 0.00 H -ATOM 4537 HE3 MET A 277 20.443 20.377 -26.461 1.00 0.00 H -ATOM 4538 N PRO A 278 22.545 23.602 -27.453 1.00 59.61 N -ATOM 4539 CA PRO A 278 22.768 25.039 -27.165 1.00 58.80 C -ATOM 4540 C PRO A 278 23.627 25.411 -25.939 1.00 58.18 C -ATOM 4541 O PRO A 278 24.366 26.392 -26.015 1.00 57.67 O -ATOM 4542 CB PRO A 278 21.349 25.611 -27.031 1.00 58.27 C -ATOM 4543 CG PRO A 278 20.516 24.743 -27.951 1.00 60.99 C -ATOM 4544 CD PRO A 278 21.132 23.361 -27.769 1.00 59.86 C -ATOM 4545 HA PRO A 278 23.238 25.462 -28.054 1.00 0.00 H -ATOM 4546 HB3 PRO A 278 21.293 26.668 -27.294 1.00 0.00 H -ATOM 4547 HB2 PRO A 278 20.984 25.505 -26.007 1.00 0.00 H -ATOM 4548 HG3 PRO A 278 20.662 25.071 -28.982 1.00 0.00 H -ATOM 4549 HG2 PRO A 278 19.448 24.779 -27.738 1.00 0.00 H -ATOM 4550 HD2 PRO A 278 20.666 22.836 -26.934 1.00 0.00 H -ATOM 4551 HD3 PRO A 278 20.979 22.780 -28.678 1.00 0.00 H -ATOM 4552 N GLU A 279 23.527 24.626 -24.853 1.00 58.19 N -ATOM 4553 CA GLU A 279 24.236 24.857 -23.592 1.00 58.24 C -ATOM 4554 C GLU A 279 25.532 24.030 -23.464 1.00 57.53 C -ATOM 4555 O GLU A 279 26.023 23.879 -22.346 1.00 58.18 O -ATOM 4556 CB GLU A 279 23.281 24.558 -22.415 1.00 58.72 C -ATOM 4557 CG GLU A 279 21.966 25.366 -22.395 1.00 61.62 C -ATOM 4558 CD GLU A 279 22.160 26.870 -22.173 1.00 63.21 C -ATOM 4559 OE1 GLU A 279 23.140 27.242 -21.488 1.00 62.90 O -ATOM 4560 OE2 GLU A 279 21.300 27.624 -22.676 1.00 65.48 O -ATOM 4561 H GLU A 279 22.891 23.840 -24.863 1.00 0.00 H -ATOM 4562 HA GLU A 279 24.538 25.904 -23.524 1.00 0.00 H -ATOM 4563 HB3 GLU A 279 23.796 24.716 -21.467 1.00 0.00 H -ATOM 4564 HB2 GLU A 279 23.046 23.500 -22.437 1.00 0.00 H -ATOM 4565 HG3 GLU A 279 21.326 24.986 -21.600 1.00 0.00 H -ATOM 4566 HG2 GLU A 279 21.409 25.210 -23.319 1.00 0.00 H -ATOM 4567 N HID A 280 26.087 23.511 -24.577 1.00 57.14 N -ATOM 4568 CA HID A 280 27.348 22.760 -24.571 1.00 55.95 C -ATOM 4569 C HID A 280 28.558 23.601 -24.129 1.00 55.41 C -ATOM 4570 O HID A 280 29.381 23.095 -23.372 1.00 53.68 O -ATOM 4571 CB HID A 280 27.612 22.107 -25.940 1.00 54.51 C -ATOM 4572 CG HID A 280 28.868 21.265 -25.967 1.00 56.12 C -ATOM 4573 ND1 HID A 280 28.974 20.055 -25.301 1.00 51.38 N -ATOM 4574 CD2 HID A 280 30.102 21.480 -26.542 1.00 54.28 C -ATOM 4575 CE1 HID A 280 30.216 19.607 -25.494 1.00 56.68 C -ATOM 4576 NE2 HID A 280 30.958 20.420 -26.235 1.00 54.20 N -ATOM 4577 H HID A 280 25.637 23.641 -25.474 1.00 0.00 H -ATOM 4578 HA HID A 280 27.231 21.954 -23.843 1.00 0.00 H -ATOM 4579 HB3 HID A 280 27.686 22.869 -26.717 1.00 0.00 H -ATOM 4580 HB2 HID A 280 26.767 21.477 -26.213 1.00 0.00 H -ATOM 4581 HD1 HID A 280 28.244 19.596 -24.775 1.00 0.00 H -ATOM 4582 HD2 HID A 280 30.440 22.315 -27.137 1.00 0.00 H -ATOM 4583 HE1 HID A 280 30.584 18.678 -25.084 1.00 0.00 H -ATOM 4584 N SER A 281 28.637 24.867 -24.571 1.00 55.37 N -ATOM 4585 CA SER A 281 29.688 25.802 -24.157 1.00 56.55 C -ATOM 4586 C SER A 281 29.625 26.149 -22.657 1.00 55.77 C -ATOM 4587 O SER A 281 30.676 26.309 -22.038 1.00 54.58 O -ATOM 4588 CB SER A 281 29.624 27.070 -25.027 1.00 57.06 C -ATOM 4589 OG SER A 281 30.181 26.810 -26.299 1.00 60.09 O -ATOM 4590 H SER A 281 27.935 25.227 -25.202 1.00 0.00 H -ATOM 4591 HA SER A 281 30.655 25.320 -24.322 1.00 0.00 H -ATOM 4592 HB3 SER A 281 30.202 27.879 -24.577 1.00 0.00 H -ATOM 4593 HB2 SER A 281 28.600 27.430 -25.133 1.00 0.00 H -ATOM 4594 HG SER A 281 30.139 27.614 -26.823 1.00 0.00 H -ATOM 4595 N THR A 282 28.402 26.192 -22.099 1.00 55.93 N -ATOM 4596 CA THR A 282 28.134 26.358 -20.669 1.00 56.22 C -ATOM 4597 C THR A 282 28.538 25.115 -19.844 1.00 56.61 C -ATOM 4598 O THR A 282 29.065 25.266 -18.744 1.00 56.70 O -ATOM 4599 CB THR A 282 26.630 26.639 -20.392 1.00 57.58 C -ATOM 4600 OG1 THR A 282 26.110 27.549 -21.345 1.00 60.32 O -ATOM 4601 CG2 THR A 282 26.366 27.241 -19.002 1.00 57.11 C -ATOM 4602 H THR A 282 27.585 26.059 -22.677 1.00 0.00 H -ATOM 4603 HA THR A 282 28.721 27.207 -20.314 1.00 0.00 H -ATOM 4604 HB THR A 282 26.049 25.720 -20.480 1.00 0.00 H -ATOM 4605 HG1 THR A 282 25.151 27.589 -21.243 1.00 0.00 H -ATOM 4606 HG21 THR A 282 25.298 27.392 -18.837 1.00 0.00 H -ATOM 4607 HG22 THR A 282 26.732 26.598 -18.204 1.00 0.00 H -ATOM 4608 HG23 THR A 282 26.859 28.207 -18.890 1.00 0.00 H -ATOM 4609 N LEU A 283 28.329 23.916 -20.420 1.00 54.99 N -ATOM 4610 CA LEU A 283 28.709 22.621 -19.853 1.00 53.47 C -ATOM 4611 C LEU A 283 30.237 22.465 -19.742 1.00 53.29 C -ATOM 4612 O LEU A 283 30.718 22.080 -18.681 1.00 52.31 O -ATOM 4613 CB LEU A 283 28.069 21.491 -20.697 1.00 53.62 C -ATOM 4614 CG LEU A 283 28.168 20.061 -20.116 1.00 54.14 C -ATOM 4615 CD1 LEU A 283 27.252 19.882 -18.889 1.00 54.31 C -ATOM 4616 CD2 LEU A 283 27.909 18.991 -21.201 1.00 51.83 C -ATOM 4617 H LEU A 283 27.878 23.882 -21.324 1.00 0.00 H -ATOM 4618 HA LEU A 283 28.291 22.588 -18.847 1.00 0.00 H -ATOM 4619 HB3 LEU A 283 28.540 21.487 -21.678 1.00 0.00 H -ATOM 4620 HB2 LEU A 283 27.020 21.726 -20.881 1.00 0.00 H -ATOM 4621 HG LEU A 283 29.192 19.903 -19.776 1.00 0.00 H -ATOM 4622 HD11 LEU A 283 27.817 19.460 -18.061 1.00 0.00 H -ATOM 4623 HD12 LEU A 283 26.825 20.824 -18.545 1.00 0.00 H -ATOM 4624 HD13 LEU A 283 26.411 19.217 -19.079 1.00 0.00 H -ATOM 4625 HD21 LEU A 283 28.826 18.447 -21.431 1.00 0.00 H -ATOM 4626 HD22 LEU A 283 27.172 18.248 -20.897 1.00 0.00 H -ATOM 4627 HD23 LEU A 283 27.553 19.428 -22.134 1.00 0.00 H -ATOM 4628 N MET A 284 30.974 22.799 -20.818 1.00 53.62 N -ATOM 4629 CA MET A 284 32.442 22.771 -20.855 1.00 53.24 C -ATOM 4630 C MET A 284 33.103 23.823 -19.944 1.00 54.37 C -ATOM 4631 O MET A 284 34.210 23.578 -19.466 1.00 55.47 O -ATOM 4632 CB MET A 284 32.940 22.935 -22.307 1.00 52.70 C -ATOM 4633 CG MET A 284 32.530 21.822 -23.290 1.00 52.61 C -ATOM 4634 SD MET A 284 33.115 20.144 -22.918 1.00 61.27 S -ATOM 4635 CE MET A 284 31.669 19.466 -22.059 1.00 48.28 C -ATOM 4636 H MET A 284 30.509 23.107 -21.662 1.00 0.00 H -ATOM 4637 HA MET A 284 32.771 21.800 -20.483 1.00 0.00 H -ATOM 4638 HB3 MET A 284 34.029 23.002 -22.312 1.00 0.00 H -ATOM 4639 HB2 MET A 284 32.587 23.890 -22.701 1.00 0.00 H -ATOM 4640 HG3 MET A 284 32.916 22.079 -24.277 1.00 0.00 H -ATOM 4641 HG2 MET A 284 31.451 21.783 -23.405 1.00 0.00 H -ATOM 4642 HE1 MET A 284 31.798 18.394 -21.914 1.00 0.00 H -ATOM 4643 HE2 MET A 284 31.538 19.932 -21.083 1.00 0.00 H -ATOM 4644 HE3 MET A 284 30.762 19.625 -22.641 1.00 0.00 H -ATOM 4645 N LYS A 285 32.415 24.955 -19.710 1.00 56.25 N -ATOM 4646 CA LYS A 285 32.853 26.024 -18.813 1.00 58.10 C -ATOM 4647 C LYS A 285 32.795 25.611 -17.331 1.00 58.60 C -ATOM 4648 O LYS A 285 33.750 25.878 -16.602 1.00 59.66 O -ATOM 4649 CB LYS A 285 32.020 27.293 -19.109 1.00 59.46 C -ATOM 4650 CG LYS A 285 32.343 28.515 -18.232 1.00 62.55 C -ATOM 4651 CD LYS A 285 31.493 29.736 -18.607 1.00 64.71 C -ATOM 4652 CE LYS A 285 31.812 30.959 -17.739 0.00 64.38 C -ATOM 4653 NZ LYS A 285 30.970 32.109 -18.107 0.00 64.50 N -ATOM 4654 H LYS A 285 31.516 25.087 -20.152 1.00 0.00 H -ATOM 4655 HA LYS A 285 33.894 26.250 -19.052 1.00 0.00 H -ATOM 4656 HB3 LYS A 285 30.960 27.064 -19.003 1.00 0.00 H -ATOM 4657 HB2 LYS A 285 32.166 27.569 -20.155 1.00 0.00 H -ATOM 4658 HG3 LYS A 285 33.402 28.759 -18.321 1.00 0.00 H -ATOM 4659 HG2 LYS A 285 32.166 28.283 -17.181 1.00 0.00 H -ATOM 4660 HD3 LYS A 285 30.437 29.482 -18.506 1.00 0.00 H -ATOM 4661 HD2 LYS A 285 31.650 29.979 -19.659 1.00 0.00 H -ATOM 4662 HE3 LYS A 285 32.861 31.239 -17.849 1.00 0.00 H -ATOM 4663 HE2 LYS A 285 31.648 30.729 -16.686 1.00 0.00 H -ATOM 4664 HZ1 LYS A 285 29.998 31.867 -17.976 1.00 0.00 H -ATOM 4665 HZ2 LYS A 285 31.202 32.899 -17.522 1.00 0.00 H -ATOM 4666 HZ3 LYS A 285 31.130 32.348 -19.075 1.00 0.00 H -ATOM 4667 N ASP A 286 31.676 24.989 -16.920 1.00 58.86 N -ATOM 4668 CA ASP A 286 31.384 24.668 -15.519 1.00 58.90 C -ATOM 4669 C ASP A 286 31.910 23.291 -15.074 1.00 59.21 C -ATOM 4670 O ASP A 286 32.245 23.153 -13.897 1.00 58.76 O -ATOM 4671 CB ASP A 286 29.879 24.780 -15.168 1.00 59.93 C -ATOM 4672 CG ASP A 286 29.183 26.091 -15.565 1.00 60.39 C -ATOM 4673 OD1 ASP A 286 29.885 27.103 -15.787 1.00 59.12 O -ATOM 4674 OD2 ASP A 286 27.932 26.070 -15.564 1.00 64.74 O -ATOM 4675 H ASP A 286 30.928 24.822 -17.579 1.00 0.00 H -ATOM 4676 HA ASP A 286 31.896 25.403 -14.894 1.00 0.00 H -ATOM 4677 HB3 ASP A 286 29.758 24.654 -14.092 1.00 0.00 H -ATOM 4678 HB2 ASP A 286 29.349 23.964 -15.662 1.00 0.00 H -ATOM 4679 N PHE A 287 31.957 22.303 -15.986 1.00 58.88 N -ATOM 4680 CA PHE A 287 32.280 20.911 -15.660 1.00 58.24 C -ATOM 4681 C PHE A 287 33.621 20.456 -16.246 1.00 57.75 C -ATOM 4682 O PHE A 287 34.030 20.922 -17.310 1.00 58.31 O -ATOM 4683 CB PHE A 287 31.157 19.975 -16.149 1.00 57.66 C -ATOM 4684 CG PHE A 287 29.837 20.157 -15.430 1.00 55.13 C -ATOM 4685 CD1 PHE A 287 29.687 19.652 -14.124 1.00 54.02 C -ATOM 4686 CD2 PHE A 287 28.810 20.952 -15.979 1.00 54.98 C -ATOM 4687 CE1 PHE A 287 28.509 19.868 -13.427 1.00 53.40 C -ATOM 4688 CE2 PHE A 287 27.630 21.142 -15.275 1.00 50.39 C -ATOM 4689 CZ PHE A 287 27.482 20.597 -14.008 1.00 53.32 C -ATOM 4690 H PHE A 287 31.680 22.485 -16.942 1.00 0.00 H -ATOM 4691 HA PHE A 287 32.349 20.790 -14.579 1.00 0.00 H -ATOM 4692 HB3 PHE A 287 31.462 18.939 -15.990 1.00 0.00 H -ATOM 4693 HB2 PHE A 287 31.003 20.068 -17.222 1.00 0.00 H -ATOM 4694 HD1 PHE A 287 30.493 19.102 -13.666 1.00 0.00 H -ATOM 4695 HD2 PHE A 287 28.926 21.399 -16.953 1.00 0.00 H -ATOM 4696 HE1 PHE A 287 28.393 19.478 -12.428 1.00 0.00 H -ATOM 4697 HE2 PHE A 287 26.829 21.724 -15.703 1.00 0.00 H -ATOM 4698 HZ PHE A 287 26.576 20.767 -13.458 1.00 0.00 H -ATOM 4699 N ARG A 288 34.242 19.504 -15.533 1.00 58.60 N -ATOM 4700 CA ARG A 288 35.444 18.776 -15.932 1.00 59.79 C -ATOM 4701 C ARG A 288 35.186 17.268 -15.797 1.00 59.75 C -ATOM 4702 O ARG A 288 34.464 16.840 -14.896 1.00 58.94 O -ATOM 4703 CB ARG A 288 36.632 19.195 -15.040 1.00 61.36 C -ATOM 4704 CG ARG A 288 37.065 20.662 -15.223 1.00 65.00 C -ATOM 4705 CD ARG A 288 38.186 21.098 -14.262 1.00 70.59 C -ATOM 4706 NE ARG A 288 39.376 20.233 -14.339 1.00 76.65 N -ATOM 4707 CZ ARG A 288 40.216 20.109 -15.382 1.00 78.07 C -ATOM 4708 NH1 ARG A 288 40.065 20.837 -16.498 1.00 78.71 N -ATOM 4709 NH2 ARG A 288 41.232 19.241 -15.307 1.00 81.82 N -ATOM 4710 H ARG A 288 33.823 19.190 -14.668 1.00 0.00 H -ATOM 4711 HA ARG A 288 35.684 18.992 -16.975 1.00 0.00 H -ATOM 4712 HB3 ARG A 288 37.483 18.552 -15.271 1.00 0.00 H -ATOM 4713 HB2 ARG A 288 36.390 19.013 -13.992 1.00 0.00 H -ATOM 4714 HG3 ARG A 288 36.202 21.285 -14.990 1.00 0.00 H -ATOM 4715 HG2 ARG A 288 37.316 20.889 -16.259 1.00 0.00 H -ATOM 4716 HD3 ARG A 288 37.811 21.176 -13.241 1.00 0.00 H -ATOM 4717 HD2 ARG A 288 38.524 22.096 -14.540 1.00 0.00 H -ATOM 4718 HE ARG A 288 39.540 19.654 -13.527 1.00 0.00 H -ATOM 4719 HH12 ARG A 288 40.707 20.736 -17.271 1.00 0.00 H -ATOM 4720 HH11 ARG A 288 39.308 21.501 -16.568 1.00 0.00 H -ATOM 4721 HH22 ARG A 288 41.877 19.141 -16.077 1.00 0.00 H -ATOM 4722 HH21 ARG A 288 41.383 18.679 -14.478 1.00 0.00 H -ATOM 4723 N ARG A 289 35.821 16.494 -16.692 1.00 60.71 N -ATOM 4724 CA ARG A 289 35.746 15.032 -16.763 1.00 62.35 C -ATOM 4725 C ARG A 289 36.351 14.318 -15.538 1.00 63.59 C -ATOM 4726 O ARG A 289 35.802 13.308 -15.098 1.00 63.38 O -ATOM 4727 CB ARG A 289 36.440 14.590 -18.069 1.00 62.63 C -ATOM 4728 CG ARG A 289 36.343 13.084 -18.375 1.00 64.18 C -ATOM 4729 CD ARG A 289 36.939 12.703 -19.742 1.00 66.27 C -ATOM 4730 NE ARG A 289 36.176 13.284 -20.857 1.00 68.41 N -ATOM 4731 CZ ARG A 289 34.936 12.931 -21.233 1.00 67.82 C -ATOM 4732 NH1 ARG A 289 34.293 11.916 -20.640 1.00 68.20 N -ATOM 4733 NH2 ARG A 289 34.330 13.614 -22.213 1.00 67.35 N -ATOM 4734 H ARG A 289 36.391 16.935 -17.398 1.00 0.00 H -ATOM 4735 HA ARG A 289 34.691 14.759 -16.822 1.00 0.00 H -ATOM 4736 HB3 ARG A 289 37.492 14.879 -18.038 1.00 0.00 H -ATOM 4737 HB2 ARG A 289 35.999 15.148 -18.897 1.00 0.00 H -ATOM 4738 HG3 ARG A 289 35.278 12.853 -18.382 1.00 0.00 H -ATOM 4739 HG2 ARG A 289 36.774 12.456 -17.595 1.00 0.00 H -ATOM 4740 HD3 ARG A 289 37.103 11.630 -19.842 1.00 0.00 H -ATOM 4741 HD2 ARG A 289 37.922 13.169 -19.822 1.00 0.00 H -ATOM 4742 HE ARG A 289 36.616 14.058 -21.334 1.00 0.00 H -ATOM 4743 HH12 ARG A 289 33.351 11.672 -20.916 1.00 0.00 H -ATOM 4744 HH11 ARG A 289 34.741 11.386 -19.906 1.00 0.00 H -ATOM 4745 HH22 ARG A 289 33.378 13.385 -22.476 1.00 0.00 H -ATOM 4746 HH21 ARG A 289 34.805 14.357 -22.705 1.00 0.00 H -ATOM 4747 N ASN A 290 37.466 14.869 -15.024 1.00 64.60 N -ATOM 4748 CA ASN A 290 38.256 14.367 -13.894 1.00 65.46 C -ATOM 4749 C ASN A 290 37.456 14.264 -12.577 1.00 64.39 C -ATOM 4750 O ASN A 290 37.718 13.353 -11.794 1.00 65.66 O -ATOM 4751 CB ASN A 290 39.509 15.272 -13.777 1.00 66.88 C -ATOM 4752 CG ASN A 290 40.421 14.979 -12.580 1.00 71.63 C -ATOM 4753 OD1 ASN A 290 40.505 15.780 -11.653 1.00 77.56 O -ATOM 4754 ND2 ASN A 290 41.115 13.839 -12.601 1.00 73.05 N -ATOM 4755 H ASN A 290 37.826 15.705 -15.459 1.00 0.00 H -ATOM 4756 HA ASN A 290 38.579 13.367 -14.189 1.00 0.00 H -ATOM 4757 HB3 ASN A 290 39.195 16.315 -13.702 1.00 0.00 H -ATOM 4758 HB2 ASN A 290 40.105 15.202 -14.688 1.00 0.00 H -ATOM 4759 HD22 ASN A 290 41.717 13.603 -11.826 1.00 0.00 H -ATOM 4760 HD21 ASN A 290 41.030 13.196 -13.374 1.00 0.00 H -ATOM 4761 N THR A 291 36.488 15.174 -12.379 1.00 62.28 N -ATOM 4762 CA THR A 291 35.600 15.243 -11.216 1.00 60.97 C -ATOM 4763 C THR A 291 34.716 13.987 -11.018 1.00 61.01 C -ATOM 4764 O THR A 291 34.340 13.692 -9.884 1.00 60.63 O -ATOM 4765 CB THR A 291 34.667 16.481 -11.344 1.00 60.73 C -ATOM 4766 OG1 THR A 291 35.450 17.641 -11.550 1.00 61.77 O -ATOM 4767 CG2 THR A 291 33.727 16.754 -10.154 1.00 60.86 C -ATOM 4768 H THR A 291 36.341 15.894 -13.070 1.00 0.00 H -ATOM 4769 HA THR A 291 36.222 15.358 -10.327 1.00 0.00 H -ATOM 4770 HB THR A 291 34.055 16.367 -12.237 1.00 0.00 H -ATOM 4771 HG1 THR A 291 34.857 18.393 -11.653 1.00 0.00 H -ATOM 4772 HG21 THR A 291 33.181 17.687 -10.292 1.00 0.00 H -ATOM 4773 HG22 THR A 291 32.979 15.971 -10.035 1.00 0.00 H -ATOM 4774 HG23 THR A 291 34.283 16.829 -9.219 1.00 0.00 H -ATOM 4775 N TYR A 292 34.423 13.270 -12.118 1.00 61.42 N -ATOM 4776 CA TYR A 292 33.500 12.132 -12.166 1.00 61.54 C -ATOM 4777 C TYR A 292 34.187 10.855 -12.687 1.00 63.50 C -ATOM 4778 O TYR A 292 33.502 9.976 -13.213 1.00 65.43 O -ATOM 4779 CB TYR A 292 32.290 12.516 -13.044 1.00 60.07 C -ATOM 4780 CG TYR A 292 31.663 13.854 -12.699 1.00 53.76 C -ATOM 4781 CD1 TYR A 292 30.875 13.987 -11.537 1.00 49.66 C -ATOM 4782 CD2 TYR A 292 31.903 14.980 -13.514 1.00 51.14 C -ATOM 4783 CE1 TYR A 292 30.332 15.239 -11.195 1.00 50.75 C -ATOM 4784 CE2 TYR A 292 31.363 16.231 -13.170 1.00 46.10 C -ATOM 4785 CZ TYR A 292 30.584 16.361 -12.005 1.00 49.56 C -ATOM 4786 OH TYR A 292 30.090 17.578 -11.650 1.00 53.87 O -ATOM 4787 H TYR A 292 34.802 13.563 -13.008 1.00 0.00 H -ATOM 4788 HA TYR A 292 33.134 11.896 -11.166 1.00 0.00 H -ATOM 4789 HB3 TYR A 292 31.519 11.749 -12.985 1.00 0.00 H -ATOM 4790 HB2 TYR A 292 32.603 12.545 -14.087 1.00 0.00 H -ATOM 4791 HD1 TYR A 292 30.695 13.133 -10.902 1.00 0.00 H -ATOM 4792 HD2 TYR A 292 32.527 14.900 -14.392 1.00 0.00 H -ATOM 4793 HE1 TYR A 292 29.732 15.344 -10.304 1.00 0.00 H -ATOM 4794 HE2 TYR A 292 31.567 17.089 -13.793 1.00 0.00 H -ATOM 4795 HH TYR A 292 29.539 17.551 -10.853 1.00 0.00 H -ATOM 4796 N THR A 293 35.522 10.770 -12.544 1.00 66.18 N -ATOM 4797 CA THR A 293 36.360 9.690 -13.077 1.00 68.06 C -ATOM 4798 C THR A 293 36.107 8.291 -12.456 1.00 68.75 C -ATOM 4799 O THR A 293 36.394 7.291 -13.113 1.00 69.69 O -ATOM 4800 CB THR A 293 37.867 10.061 -12.953 1.00 68.50 C -ATOM 4801 OG1 THR A 293 38.690 9.124 -13.625 1.00 70.74 O -ATOM 4802 CG2 THR A 293 38.392 10.152 -11.507 1.00 69.90 C -ATOM 4803 H THR A 293 36.015 11.533 -12.101 1.00 0.00 H -ATOM 4804 HA THR A 293 36.126 9.609 -14.140 1.00 0.00 H -ATOM 4805 HB THR A 293 38.023 11.025 -13.438 1.00 0.00 H -ATOM 4806 HG1 THR A 293 38.578 8.263 -13.213 1.00 0.00 H -ATOM 4807 HG21 THR A 293 39.412 10.537 -11.490 1.00 0.00 H -ATOM 4808 HG22 THR A 293 37.783 10.822 -10.901 1.00 0.00 H -ATOM 4809 HG23 THR A 293 38.403 9.181 -11.013 1.00 0.00 H -ATOM 4810 N ASN A 294 35.559 8.247 -11.228 1.00 68.46 N -ATOM 4811 CA ASN A 294 35.214 7.020 -10.497 1.00 68.77 C -ATOM 4812 C ASN A 294 33.690 6.854 -10.330 1.00 67.13 C -ATOM 4813 O ASN A 294 33.274 5.998 -9.551 1.00 66.77 O -ATOM 4814 CB ASN A 294 35.936 7.020 -9.124 1.00 69.75 C -ATOM 4815 CG ASN A 294 37.461 6.915 -9.231 1.00 74.52 C -ATOM 4816 OD1 ASN A 294 37.982 6.141 -10.032 1.00 77.51 O -ATOM 4817 ND2 ASN A 294 38.185 7.674 -8.407 1.00 76.76 N -ATOM 4818 H ASN A 294 35.344 9.115 -10.759 1.00 0.00 H -ATOM 4819 HA ASN A 294 35.551 6.150 -11.063 1.00 0.00 H -ATOM 4820 HB3 ASN A 294 35.623 6.159 -8.532 1.00 0.00 H -ATOM 4821 HB2 ASN A 294 35.655 7.904 -8.550 1.00 0.00 H -ATOM 4822 HD22 ASN A 294 39.194 7.628 -8.435 1.00 0.00 H -ATOM 4823 HD21 ASN A 294 37.736 8.294 -7.748 1.00 0.00 H -ATOM 4824 N CYS A 295 32.886 7.642 -11.063 1.00 64.71 N -ATOM 4825 CA CYS A 295 31.423 7.598 -11.035 1.00 61.63 C -ATOM 4826 C CYS A 295 30.918 6.740 -12.206 1.00 60.56 C -ATOM 4827 O CYS A 295 31.344 6.954 -13.341 1.00 61.12 O -ATOM 4828 CB CYS A 295 30.828 9.015 -11.128 1.00 61.95 C -ATOM 4829 SG CYS A 295 31.286 9.982 -9.662 1.00 53.50 S -ATOM 4830 H CYS A 295 33.291 8.307 -11.709 1.00 0.00 H -ATOM 4831 HA CYS A 295 31.078 7.150 -10.101 1.00 0.00 H -ATOM 4832 HB3 CYS A 295 29.740 8.975 -11.197 1.00 0.00 H -ATOM 4833 HB2 CYS A 295 31.185 9.536 -12.012 1.00 0.00 H -ATOM 4834 HG CYS A 295 30.466 9.350 -8.818 1.00 0.00 H -ATOM 4835 N SER A 296 30.007 5.799 -11.906 1.00 59.10 N -ATOM 4836 CA SER A 296 29.361 4.918 -12.882 1.00 58.41 C -ATOM 4837 C SER A 296 28.065 4.338 -12.297 1.00 57.05 C -ATOM 4838 O SER A 296 27.938 4.224 -11.075 1.00 56.68 O -ATOM 4839 CB SER A 296 30.340 3.822 -13.374 1.00 57.46 C -ATOM 4840 OG SER A 296 30.558 2.800 -12.419 1.00 57.35 O -ATOM 4841 H SER A 296 29.697 5.682 -10.952 1.00 0.00 H -ATOM 4842 HA SER A 296 29.083 5.536 -13.737 1.00 0.00 H -ATOM 4843 HB3 SER A 296 31.301 4.247 -13.667 1.00 0.00 H -ATOM 4844 HB2 SER A 296 29.934 3.350 -14.269 1.00 0.00 H -ATOM 4845 HG SER A 296 31.158 2.154 -12.801 1.00 0.00 H -ATOM 4846 N LEU A 297 27.124 3.983 -13.191 1.00 55.59 N -ATOM 4847 CA LEU A 297 25.813 3.420 -12.850 1.00 54.05 C -ATOM 4848 C LEU A 297 25.918 2.057 -12.142 1.00 53.95 C -ATOM 4849 O LEU A 297 25.115 1.792 -11.249 1.00 54.55 O -ATOM 4850 CB LEU A 297 24.935 3.358 -14.125 1.00 52.73 C -ATOM 4851 CG LEU A 297 23.450 2.968 -13.907 1.00 48.76 C -ATOM 4852 CD1 LEU A 297 22.693 3.979 -13.017 1.00 46.61 C -ATOM 4853 CD2 LEU A 297 22.732 2.716 -15.250 1.00 46.33 C -ATOM 4854 H LEU A 297 27.309 4.111 -14.179 1.00 0.00 H -ATOM 4855 HA LEU A 297 25.352 4.114 -12.146 1.00 0.00 H -ATOM 4856 HB3 LEU A 297 25.391 2.652 -14.821 1.00 0.00 H -ATOM 4857 HB2 LEU A 297 24.968 4.326 -14.627 1.00 0.00 H -ATOM 4858 HG LEU A 297 23.430 2.013 -13.385 1.00 0.00 H -ATOM 4859 HD11 LEU A 297 21.755 4.308 -13.463 1.00 0.00 H -ATOM 4860 HD12 LEU A 297 22.446 3.539 -12.051 1.00 0.00 H -ATOM 4861 HD13 LEU A 297 23.279 4.876 -12.822 1.00 0.00 H -ATOM 4862 HD21 LEU A 297 22.233 1.746 -15.242 1.00 0.00 H -ATOM 4863 HD22 LEU A 297 21.974 3.467 -15.474 1.00 0.00 H -ATOM 4864 HD23 LEU A 297 23.426 2.711 -16.091 1.00 0.00 H -ATOM 4865 N ILE A 298 26.939 1.257 -12.505 1.00 54.71 N -ATOM 4866 CA ILE A 298 27.319 0.002 -11.847 1.00 55.76 C -ATOM 4867 C ILE A 298 27.610 0.204 -10.349 1.00 55.52 C -ATOM 4868 O ILE A 298 26.973 -0.451 -9.526 1.00 55.36 O -ATOM 4869 CB ILE A 298 28.548 -0.662 -12.549 1.00 55.42 C -ATOM 4870 CG1 ILE A 298 28.146 -1.189 -13.947 1.00 58.15 C -ATOM 4871 CG2 ILE A 298 29.253 -1.777 -11.737 1.00 54.88 C -ATOM 4872 CD1 ILE A 298 29.330 -1.582 -14.843 1.00 55.47 C -ATOM 4873 H ILE A 298 27.553 1.564 -13.245 1.00 0.00 H -ATOM 4874 HA ILE A 298 26.469 -0.679 -11.924 1.00 0.00 H -ATOM 4875 HB ILE A 298 29.289 0.123 -12.709 1.00 0.00 H -ATOM 4876 HG13 ILE A 298 27.568 -0.435 -14.480 1.00 0.00 H -ATOM 4877 HG12 ILE A 298 27.483 -2.048 -13.832 1.00 0.00 H -ATOM 4878 HG21 ILE A 298 30.051 -2.250 -12.309 1.00 0.00 H -ATOM 4879 HG22 ILE A 298 29.723 -1.396 -10.830 1.00 0.00 H -ATOM 4880 HG23 ILE A 298 28.555 -2.558 -11.442 1.00 0.00 H -ATOM 4881 HD11 ILE A 298 29.072 -1.467 -15.896 1.00 0.00 H -ATOM 4882 HD12 ILE A 298 30.207 -0.964 -14.649 1.00 0.00 H -ATOM 4883 HD13 ILE A 298 29.612 -2.623 -14.687 1.00 0.00 H -ATOM 4884 N LYS A 299 28.513 1.150 -10.036 1.00 56.35 N -ATOM 4885 CA LYS A 299 28.911 1.509 -8.673 1.00 56.38 C -ATOM 4886 C LYS A 299 27.771 2.103 -7.828 1.00 56.12 C -ATOM 4887 O LYS A 299 27.736 1.846 -6.626 1.00 55.82 O -ATOM 4888 CB LYS A 299 30.104 2.482 -8.728 1.00 57.78 C -ATOM 4889 CG LYS A 299 31.403 1.831 -9.231 0.00 56.56 C -ATOM 4890 CD LYS A 299 32.527 2.862 -9.399 0.00 56.72 C -ATOM 4891 CE LYS A 299 33.846 2.242 -9.874 0.00 56.69 C -ATOM 4892 NZ LYS A 299 34.895 3.267 -10.012 0.00 56.73 N -ATOM 4893 H LYS A 299 28.966 1.665 -10.777 1.00 0.00 H -ATOM 4894 HA LYS A 299 29.237 0.592 -8.179 1.00 0.00 H -ATOM 4895 HB3 LYS A 299 30.296 2.883 -7.732 1.00 0.00 H -ATOM 4896 HB2 LYS A 299 29.851 3.339 -9.354 1.00 0.00 H -ATOM 4897 HG3 LYS A 299 31.229 1.325 -10.181 1.00 0.00 H -ATOM 4898 HG2 LYS A 299 31.714 1.057 -8.528 1.00 0.00 H -ATOM 4899 HD3 LYS A 299 32.685 3.383 -8.454 1.00 0.00 H -ATOM 4900 HD2 LYS A 299 32.204 3.618 -10.116 1.00 0.00 H -ATOM 4901 HE3 LYS A 299 33.707 1.750 -10.838 1.00 0.00 H -ATOM 4902 HE2 LYS A 299 34.186 1.483 -9.169 1.00 0.00 H -ATOM 4903 HZ1 LYS A 299 34.597 3.964 -10.679 1.00 0.00 H -ATOM 4904 HZ2 LYS A 299 35.054 3.709 -9.118 1.00 0.00 H -ATOM 4905 HZ3 LYS A 299 35.752 2.838 -10.332 1.00 0.00 H -ATOM 4906 N TYR A 300 26.858 2.861 -8.461 1.00 55.86 N -ATOM 4907 CA TYR A 300 25.682 3.435 -7.808 1.00 55.95 C -ATOM 4908 C TYR A 300 24.660 2.364 -7.383 1.00 56.54 C -ATOM 4909 O TYR A 300 24.227 2.376 -6.231 1.00 55.58 O -ATOM 4910 CB TYR A 300 25.048 4.524 -8.702 1.00 55.85 C -ATOM 4911 CG TYR A 300 23.800 5.148 -8.101 1.00 54.78 C -ATOM 4912 CD1 TYR A 300 23.919 6.122 -7.089 1.00 51.21 C -ATOM 4913 CD2 TYR A 300 22.521 4.705 -8.498 1.00 49.91 C -ATOM 4914 CE1 TYR A 300 22.767 6.634 -6.463 1.00 50.43 C -ATOM 4915 CE2 TYR A 300 21.371 5.200 -7.856 1.00 52.44 C -ATOM 4916 CZ TYR A 300 21.494 6.162 -6.834 1.00 51.84 C -ATOM 4917 OH TYR A 300 20.386 6.631 -6.193 1.00 57.47 O -ATOM 4918 H TYR A 300 26.959 3.040 -9.452 1.00 0.00 H -ATOM 4919 HA TYR A 300 26.028 3.929 -6.899 1.00 0.00 H -ATOM 4920 HB3 TYR A 300 24.794 4.109 -9.679 1.00 0.00 H -ATOM 4921 HB2 TYR A 300 25.773 5.316 -8.896 1.00 0.00 H -ATOM 4922 HD1 TYR A 300 24.895 6.463 -6.776 1.00 0.00 H -ATOM 4923 HD2 TYR A 300 22.423 3.958 -9.271 1.00 0.00 H -ATOM 4924 HE1 TYR A 300 22.866 7.370 -5.679 1.00 0.00 H -ATOM 4925 HE2 TYR A 300 20.400 4.833 -8.151 1.00 0.00 H -ATOM 4926 HH TYR A 300 19.577 6.192 -6.478 1.00 0.00 H -ATOM 4927 N MET A 301 24.293 1.466 -8.313 1.00 57.42 N -ATOM 4928 CA MET A 301 23.301 0.414 -8.081 1.00 59.47 C -ATOM 4929 C MET A 301 23.803 -0.706 -7.151 1.00 61.47 C -ATOM 4930 O MET A 301 22.983 -1.262 -6.423 1.00 61.15 O -ATOM 4931 CB MET A 301 22.782 -0.131 -9.427 1.00 59.09 C -ATOM 4932 CG MET A 301 22.014 0.898 -10.282 1.00 60.09 C -ATOM 4933 SD MET A 301 20.550 1.689 -9.548 1.00 60.20 S -ATOM 4934 CE MET A 301 19.503 0.247 -9.244 1.00 52.16 C -ATOM 4935 H MET A 301 24.693 1.509 -9.242 1.00 0.00 H -ATOM 4936 HA MET A 301 22.455 0.871 -7.562 1.00 0.00 H -ATOM 4937 HB3 MET A 301 22.138 -0.993 -9.262 1.00 0.00 H -ATOM 4938 HB2 MET A 301 23.625 -0.513 -10.004 1.00 0.00 H -ATOM 4939 HG3 MET A 301 21.694 0.425 -11.209 1.00 0.00 H -ATOM 4940 HG2 MET A 301 22.684 1.702 -10.575 1.00 0.00 H -ATOM 4941 HE1 MET A 301 18.480 0.561 -9.037 1.00 0.00 H -ATOM 4942 HE2 MET A 301 19.492 -0.414 -10.110 1.00 0.00 H -ATOM 4943 HE3 MET A 301 19.877 -0.303 -8.383 1.00 0.00 H -ATOM 4944 N GLU A 302 25.125 -0.969 -7.127 1.00 65.13 N -ATOM 4945 CA GLU A 302 25.785 -1.867 -6.169 1.00 67.74 C -ATOM 4946 C GLU A 302 25.638 -1.418 -4.704 1.00 69.42 C -ATOM 4947 O GLU A 302 25.406 -2.269 -3.844 1.00 70.36 O -ATOM 4948 CB GLU A 302 27.278 -2.027 -6.526 1.00 68.58 C -ATOM 4949 CG GLU A 302 27.533 -3.050 -7.649 1.00 71.32 C -ATOM 4950 CD GLU A 302 29.013 -3.174 -8.022 1.00 72.83 C -ATOM 4951 OE1 GLU A 302 29.700 -2.129 -8.051 1.00 71.21 O -ATOM 4952 OE2 GLU A 302 29.434 -4.321 -8.282 1.00 73.73 O -ATOM 4953 H GLU A 302 25.737 -0.491 -7.776 1.00 0.00 H -ATOM 4954 HA GLU A 302 25.304 -2.843 -6.244 1.00 0.00 H -ATOM 4955 HB3 GLU A 302 27.849 -2.333 -5.648 1.00 0.00 H -ATOM 4956 HB2 GLU A 302 27.681 -1.054 -6.813 1.00 0.00 H -ATOM 4957 HG3 GLU A 302 26.969 -2.797 -8.545 1.00 0.00 H -ATOM 4958 HG2 GLU A 302 27.171 -4.028 -7.327 1.00 0.00 H -ATOM 4959 N LYS A 303 25.732 -0.099 -4.453 1.00 70.40 N -ATOM 4960 CA LYS A 303 25.512 0.518 -3.138 1.00 71.56 C -ATOM 4961 C LYS A 303 24.056 0.415 -2.644 1.00 71.21 C -ATOM 4962 O LYS A 303 23.840 0.448 -1.433 1.00 71.35 O -ATOM 4963 CB LYS A 303 25.959 1.994 -3.175 1.00 72.29 C -ATOM 4964 CG LYS A 303 27.479 2.179 -3.303 1.00 75.60 C -ATOM 4965 CD LYS A 303 27.860 3.642 -3.568 1.00 78.97 C -ATOM 4966 CE LYS A 303 29.372 3.839 -3.735 1.00 80.69 C -ATOM 4967 NZ LYS A 303 29.703 5.256 -3.964 1.00 80.50 N -ATOM 4968 H LYS A 303 25.929 0.536 -5.214 1.00 0.00 H -ATOM 4969 HA LYS A 303 26.136 -0.011 -2.416 1.00 0.00 H -ATOM 4970 HB3 LYS A 303 25.640 2.500 -2.263 1.00 0.00 H -ATOM 4971 HB2 LYS A 303 25.452 2.509 -3.990 1.00 0.00 H -ATOM 4972 HG3 LYS A 303 27.872 1.547 -4.097 1.00 0.00 H -ATOM 4973 HG2 LYS A 303 27.960 1.837 -2.386 1.00 0.00 H -ATOM 4974 HD3 LYS A 303 27.497 4.263 -2.747 1.00 0.00 H -ATOM 4975 HD2 LYS A 303 27.347 3.990 -4.466 1.00 0.00 H -ATOM 4976 HE3 LYS A 303 29.739 3.250 -4.576 1.00 0.00 H -ATOM 4977 HE2 LYS A 303 29.900 3.496 -2.844 1.00 0.00 H -ATOM 4978 HZ1 LYS A 303 29.244 5.578 -4.805 1.00 0.00 H -ATOM 4979 HZ2 LYS A 303 29.389 5.807 -3.178 1.00 0.00 H -ATOM 4980 HZ3 LYS A 303 30.703 5.357 -4.067 1.00 0.00 H -ATOM 4981 N HID A 304 23.101 0.272 -3.579 1.00 70.74 N -ATOM 4982 CA HID A 304 21.671 0.106 -3.308 1.00 70.09 C -ATOM 4983 C HID A 304 21.196 -1.350 -3.511 1.00 70.25 C -ATOM 4984 O HID A 304 19.997 -1.576 -3.672 1.00 70.51 O -ATOM 4985 CB HID A 304 20.862 1.126 -4.134 1.00 69.84 C -ATOM 4986 CG HID A 304 21.142 2.570 -3.791 1.00 69.97 C -ATOM 4987 ND1 HID A 304 22.236 3.266 -4.276 1.00 72.04 N -ATOM 4988 CD2 HID A 304 20.458 3.467 -2.999 1.00 70.91 C -ATOM 4989 CE1 HID A 304 22.185 4.494 -3.757 1.00 72.90 C -ATOM 4990 NE2 HID A 304 21.132 4.690 -2.975 1.00 72.34 N -ATOM 4991 H HID A 304 23.369 0.239 -4.553 1.00 0.00 H -ATOM 4992 HA HID A 304 21.469 0.326 -2.259 1.00 0.00 H -ATOM 4993 HB3 HID A 304 19.800 0.969 -3.957 1.00 0.00 H -ATOM 4994 HB2 HID A 304 21.031 0.975 -5.201 1.00 0.00 H -ATOM 4995 HD1 HID A 304 22.947 2.912 -4.906 1.00 0.00 H -ATOM 4996 HD2 HID A 304 19.545 3.329 -2.438 1.00 0.00 H -ATOM 4997 HE1 HID A 304 22.924 5.255 -3.958 1.00 0.00 H -ATOM 4998 N LYS A 305 22.138 -2.311 -3.439 1.00 70.79 N -ATOM 4999 CA LYS A 305 21.920 -3.762 -3.346 1.00 70.62 C -ATOM 5000 C LYS A 305 21.313 -4.401 -4.620 1.00 69.50 C -ATOM 5001 O LYS A 305 20.639 -5.427 -4.525 1.00 70.99 O -ATOM 5002 CB LYS A 305 21.146 -4.081 -2.037 1.00 71.38 C -ATOM 5003 CG LYS A 305 21.310 -5.513 -1.492 0.00 70.99 C -ATOM 5004 CD LYS A 305 20.604 -5.693 -0.140 0.00 71.08 C -ATOM 5005 CE LYS A 305 20.765 -7.108 0.431 0.00 71.06 C -ATOM 5006 NZ LYS A 305 20.078 -7.242 1.727 0.00 71.05 N -ATOM 5007 H LYS A 305 23.101 -2.022 -3.335 1.00 0.00 H -ATOM 5008 HA LYS A 305 22.917 -4.193 -3.254 1.00 0.00 H -ATOM 5009 HB3 LYS A 305 20.089 -3.838 -2.152 1.00 0.00 H -ATOM 5010 HB2 LYS A 305 21.518 -3.414 -1.257 1.00 0.00 H -ATOM 5011 HG3 LYS A 305 22.371 -5.738 -1.381 1.00 0.00 H -ATOM 5012 HG2 LYS A 305 20.913 -6.244 -2.194 1.00 0.00 H -ATOM 5013 HD3 LYS A 305 19.544 -5.463 -0.253 1.00 0.00 H -ATOM 5014 HD2 LYS A 305 20.999 -4.967 0.573 1.00 0.00 H -ATOM 5015 HE3 LYS A 305 21.821 -7.343 0.569 1.00 0.00 H -ATOM 5016 HE2 LYS A 305 20.358 -7.845 -0.262 1.00 0.00 H -ATOM 5017 HZ1 LYS A 305 19.092 -7.056 1.608 1.00 0.00 H -ATOM 5018 HZ2 LYS A 305 20.202 -8.181 2.080 1.00 0.00 H -ATOM 5019 HZ3 LYS A 305 20.467 -6.583 2.386 1.00 0.00 H -ATOM 5020 N VAL A 306 21.584 -3.805 -5.793 1.00 66.92 N -ATOM 5021 CA VAL A 306 21.206 -4.333 -7.105 1.00 64.34 C -ATOM 5022 C VAL A 306 22.488 -4.761 -7.839 1.00 64.59 C -ATOM 5023 O VAL A 306 23.395 -3.948 -8.025 1.00 65.55 O -ATOM 5024 CB VAL A 306 20.440 -3.274 -7.950 1.00 64.20 C -ATOM 5025 CG1 VAL A 306 20.261 -3.634 -9.443 1.00 59.88 C -ATOM 5026 CG2 VAL A 306 19.068 -2.969 -7.323 1.00 59.08 C -ATOM 5027 H VAL A 306 22.141 -2.960 -5.806 1.00 0.00 H -ATOM 5028 HA VAL A 306 20.560 -5.206 -6.999 1.00 0.00 H -ATOM 5029 HB VAL A 306 21.006 -2.346 -7.910 1.00 0.00 H -ATOM 5030 HG11 VAL A 306 19.622 -2.910 -9.949 1.00 0.00 H -ATOM 5031 HG12 VAL A 306 21.209 -3.639 -9.982 1.00 0.00 H -ATOM 5032 HG13 VAL A 306 19.803 -4.616 -9.563 1.00 0.00 H -ATOM 5033 HG21 VAL A 306 18.529 -2.222 -7.904 1.00 0.00 H -ATOM 5034 HG22 VAL A 306 18.445 -3.862 -7.276 1.00 0.00 H -ATOM 5035 HG23 VAL A 306 19.168 -2.578 -6.310 1.00 0.00 H -ATOM 5036 N LYS A 307 22.531 -6.045 -8.224 1.00 65.08 N -ATOM 5037 CA LYS A 307 23.674 -6.688 -8.869 1.00 65.93 C -ATOM 5038 C LYS A 307 23.823 -6.219 -10.335 1.00 66.57 C -ATOM 5039 O LYS A 307 22.816 -6.180 -11.043 1.00 65.70 O -ATOM 5040 CB LYS A 307 23.446 -8.210 -8.835 1.00 66.75 C -ATOM 5041 CG LYS A 307 23.378 -8.817 -7.425 1.00 66.75 C -ATOM 5042 CD LYS A 307 23.249 -10.347 -7.472 0.00 66.79 C -ATOM 5043 CE LYS A 307 23.193 -10.982 -6.077 0.00 66.80 C -ATOM 5044 NZ LYS A 307 23.083 -12.448 -6.163 0.00 66.81 N -ATOM 5045 H LYS A 307 21.737 -6.641 -8.042 1.00 0.00 H -ATOM 5046 HA LYS A 307 24.553 -6.450 -8.271 1.00 0.00 H -ATOM 5047 HB3 LYS A 307 24.279 -8.680 -9.352 1.00 0.00 H -ATOM 5048 HB2 LYS A 307 22.546 -8.474 -9.392 1.00 0.00 H -ATOM 5049 HG3 LYS A 307 22.533 -8.400 -6.876 1.00 0.00 H -ATOM 5050 HG2 LYS A 307 24.274 -8.543 -6.867 1.00 0.00 H -ATOM 5051 HD3 LYS A 307 24.090 -10.762 -8.029 1.00 0.00 H -ATOM 5052 HD2 LYS A 307 22.352 -10.615 -8.032 1.00 0.00 H -ATOM 5053 HE3 LYS A 307 22.339 -10.597 -5.518 1.00 0.00 H -ATOM 5054 HE2 LYS A 307 24.091 -10.732 -5.511 1.00 0.00 H -ATOM 5055 HZ1 LYS A 307 22.239 -12.696 -6.660 1.00 0.00 H -ATOM 5056 HZ2 LYS A 307 23.883 -12.818 -6.657 1.00 0.00 H -ATOM 5057 HZ3 LYS A 307 23.053 -12.841 -5.233 1.00 0.00 H -ATOM 5058 N PRO A 308 25.056 -5.875 -10.777 1.00 67.20 N -ATOM 5059 CA PRO A 308 25.286 -5.383 -12.146 1.00 67.36 C -ATOM 5060 C PRO A 308 25.170 -6.447 -13.256 1.00 67.13 C -ATOM 5061 O PRO A 308 24.963 -6.067 -14.407 1.00 65.88 O -ATOM 5062 CB PRO A 308 26.688 -4.767 -12.072 1.00 68.01 C -ATOM 5063 CG PRO A 308 27.404 -5.601 -11.022 1.00 69.61 C -ATOM 5064 CD PRO A 308 26.303 -5.903 -10.010 1.00 67.27 C -ATOM 5065 HA PRO A 308 24.572 -4.592 -12.370 1.00 0.00 H -ATOM 5066 HB3 PRO A 308 26.600 -3.736 -11.728 1.00 0.00 H -ATOM 5067 HB2 PRO A 308 27.217 -4.749 -13.026 1.00 0.00 H -ATOM 5068 HG3 PRO A 308 28.269 -5.101 -10.587 1.00 0.00 H -ATOM 5069 HG2 PRO A 308 27.749 -6.533 -11.473 1.00 0.00 H -ATOM 5070 HD2 PRO A 308 26.475 -6.860 -9.516 1.00 0.00 H -ATOM 5071 HD3 PRO A 308 26.261 -5.121 -9.251 1.00 0.00 H -ATOM 5072 N ASP A 309 25.280 -7.742 -12.906 1.00 66.00 N -ATOM 5073 CA ASP A 309 25.127 -8.873 -13.832 1.00 65.99 C -ATOM 5074 C ASP A 309 23.652 -9.228 -14.126 1.00 62.54 C -ATOM 5075 O ASP A 309 23.406 -9.969 -15.077 1.00 63.00 O -ATOM 5076 CB ASP A 309 25.933 -10.138 -13.421 1.00 67.73 C -ATOM 5077 CG ASP A 309 25.834 -10.593 -11.958 1.00 75.19 C -ATOM 5078 OD1 ASP A 309 24.931 -10.109 -11.241 1.00 82.66 O -ATOM 5079 OD2 ASP A 309 26.641 -11.474 -11.596 1.00 80.95 O -ATOM 5080 H ASP A 309 25.439 -7.992 -11.939 1.00 0.00 H -ATOM 5081 HA ASP A 309 25.553 -8.562 -14.786 1.00 0.00 H -ATOM 5082 HB3 ASP A 309 26.985 -9.927 -13.617 1.00 0.00 H -ATOM 5083 HB2 ASP A 309 25.655 -10.982 -14.054 1.00 0.00 H -ATOM 5084 N SER A 310 22.705 -8.706 -13.323 1.00 58.93 N -ATOM 5085 CA SER A 310 21.269 -8.966 -13.453 1.00 54.66 C -ATOM 5086 C SER A 310 20.652 -8.367 -14.730 1.00 54.68 C -ATOM 5087 O SER A 310 21.129 -7.346 -15.232 1.00 51.52 O -ATOM 5088 CB SER A 310 20.537 -8.495 -12.175 1.00 53.28 C -ATOM 5089 OG SER A 310 20.350 -7.093 -12.114 1.00 55.13 O -ATOM 5090 H SER A 310 22.986 -8.102 -12.563 1.00 0.00 H -ATOM 5091 HA SER A 310 21.164 -10.051 -13.508 1.00 0.00 H -ATOM 5092 HB3 SER A 310 21.069 -8.826 -11.282 1.00 0.00 H -ATOM 5093 HB2 SER A 310 19.551 -8.957 -12.130 1.00 0.00 H -ATOM 5094 HG SER A 310 21.179 -6.688 -11.836 1.00 0.00 H -ATOM 5095 N LYS A 311 19.567 -9.005 -15.201 1.00 53.23 N -ATOM 5096 CA LYS A 311 18.756 -8.540 -16.329 1.00 52.28 C -ATOM 5097 C LYS A 311 17.998 -7.231 -16.038 1.00 52.07 C -ATOM 5098 O LYS A 311 17.764 -6.466 -16.973 1.00 49.42 O -ATOM 5099 CB LYS A 311 17.783 -9.651 -16.768 1.00 52.90 C -ATOM 5100 CG LYS A 311 18.491 -10.877 -17.365 1.00 52.19 C -ATOM 5101 CD LYS A 311 17.496 -11.878 -17.964 1.00 53.91 C -ATOM 5102 CE LYS A 311 18.142 -13.229 -18.287 1.00 52.81 C -ATOM 5103 NZ LYS A 311 17.125 -14.222 -18.668 1.00 55.56 N -ATOM 5104 H LYS A 311 19.243 -9.843 -14.736 1.00 0.00 H -ATOM 5105 HA LYS A 311 19.438 -8.338 -17.156 1.00 0.00 H -ATOM 5106 HB3 LYS A 311 17.104 -9.258 -17.524 1.00 0.00 H -ATOM 5107 HB2 LYS A 311 17.154 -9.956 -15.930 1.00 0.00 H -ATOM 5108 HG3 LYS A 311 19.080 -11.366 -16.589 1.00 0.00 H -ATOM 5109 HG2 LYS A 311 19.196 -10.562 -18.135 1.00 0.00 H -ATOM 5110 HD3 LYS A 311 17.083 -11.454 -18.879 1.00 0.00 H -ATOM 5111 HD2 LYS A 311 16.651 -12.010 -17.290 1.00 0.00 H -ATOM 5112 HE3 LYS A 311 18.676 -13.612 -17.417 1.00 0.00 H -ATOM 5113 HE2 LYS A 311 18.869 -13.122 -19.093 1.00 0.00 H -ATOM 5114 HZ1 LYS A 311 16.492 -14.354 -17.893 1.00 0.00 H -ATOM 5115 HZ2 LYS A 311 16.610 -13.893 -19.472 1.00 0.00 H -ATOM 5116 HZ3 LYS A 311 17.574 -15.100 -18.887 1.00 0.00 H -ATOM 5117 N ALA A 312 17.675 -6.984 -14.754 1.00 50.57 N -ATOM 5118 CA ALA A 312 17.113 -5.731 -14.248 1.00 49.65 C -ATOM 5119 C ALA A 312 18.054 -4.538 -14.469 1.00 48.84 C -ATOM 5120 O ALA A 312 17.594 -3.497 -14.934 1.00 48.46 O -ATOM 5121 CB ALA A 312 16.798 -5.876 -12.750 1.00 48.80 C -ATOM 5122 H ALA A 312 17.877 -7.687 -14.056 1.00 0.00 H -ATOM 5123 HA ALA A 312 16.182 -5.542 -14.786 1.00 0.00 H -ATOM 5124 HB1 ALA A 312 16.262 -5.004 -12.375 1.00 0.00 H -ATOM 5125 HB2 ALA A 312 16.180 -6.749 -12.553 1.00 0.00 H -ATOM 5126 HB3 ALA A 312 17.706 -5.989 -12.156 1.00 0.00 H -ATOM 5127 N PHE A 313 19.351 -4.725 -14.160 1.00 48.38 N -ATOM 5128 CA PHE A 313 20.389 -3.714 -14.344 1.00 49.42 C -ATOM 5129 C PHE A 313 20.677 -3.406 -15.824 1.00 49.49 C -ATOM 5130 O PHE A 313 20.817 -2.234 -16.169 1.00 49.11 O -ATOM 5131 CB PHE A 313 21.671 -4.105 -13.576 1.00 48.95 C -ATOM 5132 CG PHE A 313 22.791 -3.083 -13.694 1.00 48.20 C -ATOM 5133 CD1 PHE A 313 22.786 -1.949 -12.857 1.00 46.29 C -ATOM 5134 CD2 PHE A 313 23.706 -3.138 -14.769 1.00 43.56 C -ATOM 5135 CE1 PHE A 313 23.694 -0.924 -13.077 1.00 45.18 C -ATOM 5136 CE2 PHE A 313 24.601 -2.098 -14.975 1.00 44.55 C -ATOM 5137 CZ PHE A 313 24.587 -0.992 -14.137 1.00 45.82 C -ATOM 5138 H PHE A 313 19.652 -5.615 -13.786 1.00 0.00 H -ATOM 5139 HA PHE A 313 20.018 -2.792 -13.892 1.00 0.00 H -ATOM 5140 HB3 PHE A 313 22.038 -5.077 -13.909 1.00 0.00 H -ATOM 5141 HB2 PHE A 313 21.433 -4.218 -12.517 1.00 0.00 H -ATOM 5142 HD1 PHE A 313 22.067 -1.867 -12.055 1.00 0.00 H -ATOM 5143 HD2 PHE A 313 23.692 -3.972 -15.455 1.00 0.00 H -ATOM 5144 HE1 PHE A 313 23.692 -0.060 -12.434 1.00 0.00 H -ATOM 5145 HE2 PHE A 313 25.294 -2.138 -15.802 1.00 0.00 H -ATOM 5146 HZ PHE A 313 25.269 -0.174 -14.316 1.00 0.00 H -ATOM 5147 N HID A 314 20.765 -4.454 -16.662 1.00 50.30 N -ATOM 5148 CA HID A 314 21.046 -4.322 -18.094 1.00 49.83 C -ATOM 5149 C HID A 314 19.938 -3.601 -18.877 1.00 50.15 C -ATOM 5150 O HID A 314 20.265 -2.840 -19.787 1.00 52.53 O -ATOM 5151 CB HID A 314 21.376 -5.692 -18.713 1.00 49.67 C -ATOM 5152 CG HID A 314 22.795 -6.137 -18.469 1.00 52.02 C -ATOM 5153 ND1 HID A 314 23.206 -6.779 -17.314 1.00 54.58 N -ATOM 5154 CD2 HID A 314 23.922 -6.031 -19.255 1.00 53.31 C -ATOM 5155 CE1 HID A 314 24.512 -7.025 -17.446 1.00 53.15 C -ATOM 5156 NE2 HID A 314 25.016 -6.595 -18.596 1.00 49.74 N -ATOM 5157 H HID A 314 20.649 -5.392 -16.306 1.00 0.00 H -ATOM 5158 HA HID A 314 21.934 -3.694 -18.195 1.00 0.00 H -ATOM 5159 HB3 HID A 314 21.239 -5.663 -19.795 1.00 0.00 H -ATOM 5160 HB2 HID A 314 20.690 -6.456 -18.344 1.00 0.00 H -ATOM 5161 HD1 HID A 314 22.628 -7.022 -16.517 1.00 0.00 H -ATOM 5162 HD2 HID A 314 24.031 -5.591 -20.235 1.00 0.00 H -ATOM 5163 HE1 HID A 314 25.103 -7.525 -16.696 1.00 0.00 H -ATOM 5164 N LEU A 315 18.668 -3.805 -18.483 1.00 48.63 N -ATOM 5165 CA LEU A 315 17.526 -3.058 -19.010 1.00 48.91 C -ATOM 5166 C LEU A 315 17.516 -1.601 -18.513 1.00 48.90 C -ATOM 5167 O LEU A 315 17.292 -0.708 -19.325 1.00 50.09 O -ATOM 5168 CB LEU A 315 16.216 -3.816 -18.692 1.00 47.24 C -ATOM 5169 CG LEU A 315 14.893 -3.117 -19.099 1.00 47.64 C -ATOM 5170 CD1 LEU A 315 14.815 -2.746 -20.597 1.00 44.16 C -ATOM 5171 CD2 LEU A 315 13.686 -3.965 -18.676 1.00 40.53 C -ATOM 5172 H LEU A 315 18.472 -4.454 -17.733 1.00 0.00 H -ATOM 5173 HA LEU A 315 17.642 -3.029 -20.095 1.00 0.00 H -ATOM 5174 HB3 LEU A 315 16.178 -4.014 -17.619 1.00 0.00 H -ATOM 5175 HB2 LEU A 315 16.263 -4.798 -19.164 1.00 0.00 H -ATOM 5176 HG LEU A 315 14.815 -2.188 -18.536 1.00 0.00 H -ATOM 5177 HD11 LEU A 315 13.956 -3.205 -21.088 1.00 0.00 H -ATOM 5178 HD12 LEU A 315 14.721 -1.667 -20.726 1.00 0.00 H -ATOM 5179 HD13 LEU A 315 15.693 -3.061 -21.156 1.00 0.00 H -ATOM 5180 HD21 LEU A 315 12.766 -3.633 -19.158 1.00 0.00 H -ATOM 5181 HD22 LEU A 315 13.831 -5.015 -18.928 1.00 0.00 H -ATOM 5182 HD23 LEU A 315 13.530 -3.897 -17.600 1.00 0.00 H -ATOM 5183 N LEU A 316 17.800 -1.382 -17.216 1.00 48.45 N -ATOM 5184 CA LEU A 316 17.870 -0.061 -16.578 1.00 47.94 C -ATOM 5185 C LEU A 316 18.927 0.870 -17.202 1.00 48.54 C -ATOM 5186 O LEU A 316 18.652 2.055 -17.384 1.00 50.14 O -ATOM 5187 CB LEU A 316 18.090 -0.255 -15.057 1.00 47.46 C -ATOM 5188 CG LEU A 316 18.257 1.014 -14.190 1.00 45.70 C -ATOM 5189 CD1 LEU A 316 17.025 1.936 -14.257 1.00 43.84 C -ATOM 5190 CD2 LEU A 316 18.635 0.648 -12.740 1.00 41.54 C -ATOM 5191 H LEU A 316 17.978 -2.171 -16.610 1.00 0.00 H -ATOM 5192 HA LEU A 316 16.897 0.402 -16.741 1.00 0.00 H -ATOM 5193 HB3 LEU A 316 18.979 -0.869 -14.916 1.00 0.00 H -ATOM 5194 HB2 LEU A 316 17.267 -0.839 -14.649 1.00 0.00 H -ATOM 5195 HG LEU A 316 19.101 1.583 -14.583 1.00 0.00 H -ATOM 5196 HD11 LEU A 316 17.335 2.968 -14.407 1.00 0.00 H -ATOM 5197 HD12 LEU A 316 16.349 1.696 -15.073 1.00 0.00 H -ATOM 5198 HD13 LEU A 316 16.427 1.896 -13.349 1.00 0.00 H -ATOM 5199 HD21 LEU A 316 17.988 1.116 -11.999 1.00 0.00 H -ATOM 5200 HD22 LEU A 316 18.593 -0.428 -12.565 1.00 0.00 H -ATOM 5201 HD23 LEU A 316 19.653 0.970 -12.520 1.00 0.00 H -ATOM 5202 N GLN A 317 20.094 0.302 -17.541 1.00 49.36 N -ATOM 5203 CA GLN A 317 21.207 0.974 -18.209 1.00 50.51 C -ATOM 5204 C GLN A 317 20.898 1.385 -19.663 1.00 49.65 C -ATOM 5205 O GLN A 317 21.424 2.400 -20.118 1.00 50.15 O -ATOM 5206 CB GLN A 317 22.454 0.075 -18.064 1.00 50.76 C -ATOM 5207 CG GLN A 317 23.724 0.590 -18.767 1.00 54.81 C -ATOM 5208 CD GLN A 317 24.974 -0.145 -18.286 1.00 58.06 C -ATOM 5209 OE1 GLN A 317 25.739 0.388 -17.485 1.00 58.09 O -ATOM 5210 NE2 GLN A 317 25.184 -1.371 -18.768 1.00 57.02 N -ATOM 5211 H GLN A 317 20.240 -0.676 -17.323 1.00 0.00 H -ATOM 5212 HA GLN A 317 21.399 1.899 -17.663 1.00 0.00 H -ATOM 5213 HB3 GLN A 317 22.227 -0.929 -18.426 1.00 0.00 H -ATOM 5214 HB2 GLN A 317 22.662 -0.037 -16.998 1.00 0.00 H -ATOM 5215 HG3 GLN A 317 23.847 1.651 -18.553 1.00 0.00 H -ATOM 5216 HG2 GLN A 317 23.639 0.495 -19.850 1.00 0.00 H -ATOM 5217 HE22 GLN A 317 25.996 -1.897 -18.480 1.00 0.00 H -ATOM 5218 HE21 GLN A 317 24.525 -1.790 -19.414 1.00 0.00 H -ATOM 5219 N LYS A 318 20.024 0.625 -20.346 1.00 50.04 N -ATOM 5220 CA LYS A 318 19.522 0.941 -21.685 1.00 49.87 C -ATOM 5221 C LYS A 318 18.454 2.052 -21.677 1.00 50.35 C -ATOM 5222 O LYS A 318 18.437 2.861 -22.606 1.00 52.49 O -ATOM 5223 CB LYS A 318 19.001 -0.343 -22.358 1.00 48.70 C -ATOM 5224 CG LYS A 318 20.118 -1.322 -22.753 1.00 45.45 C -ATOM 5225 CD LYS A 318 19.567 -2.667 -23.243 1.00 46.12 C -ATOM 5226 CE LYS A 318 20.672 -3.663 -23.618 1.00 44.48 C -ATOM 5227 NZ LYS A 318 20.099 -4.945 -24.061 1.00 42.62 N -ATOM 5228 H LYS A 318 19.624 -0.191 -19.903 1.00 0.00 H -ATOM 5229 HA LYS A 318 20.363 1.307 -22.277 1.00 0.00 H -ATOM 5230 HB3 LYS A 318 18.460 -0.084 -23.266 1.00 0.00 H -ATOM 5231 HB2 LYS A 318 18.277 -0.838 -21.711 1.00 0.00 H -ATOM 5232 HG3 LYS A 318 20.789 -1.484 -21.911 1.00 0.00 H -ATOM 5233 HG2 LYS A 318 20.728 -0.871 -23.537 1.00 0.00 H -ATOM 5234 HD3 LYS A 318 18.929 -2.499 -24.110 1.00 0.00 H -ATOM 5235 HD2 LYS A 318 18.929 -3.099 -22.470 1.00 0.00 H -ATOM 5236 HE3 LYS A 318 21.322 -3.849 -22.762 1.00 0.00 H -ATOM 5237 HE2 LYS A 318 21.292 -3.257 -24.417 1.00 0.00 H -ATOM 5238 HZ1 LYS A 318 19.580 -5.351 -23.289 1.00 0.00 H -ATOM 5239 HZ2 LYS A 318 19.476 -4.793 -24.841 1.00 0.00 H -ATOM 5240 HZ3 LYS A 318 20.839 -5.576 -24.332 1.00 0.00 H -ATOM 5241 N LEU A 319 17.612 2.100 -20.627 1.00 48.29 N -ATOM 5242 CA LEU A 319 16.626 3.165 -20.402 1.00 47.39 C -ATOM 5243 C LEU A 319 17.298 4.500 -20.019 1.00 46.64 C -ATOM 5244 O LEU A 319 16.850 5.547 -20.487 1.00 44.68 O -ATOM 5245 CB LEU A 319 15.603 2.740 -19.316 1.00 45.51 C -ATOM 5246 CG LEU A 319 14.751 1.480 -19.618 1.00 49.20 C -ATOM 5247 CD1 LEU A 319 14.079 0.926 -18.346 1.00 44.11 C -ATOM 5248 CD2 LEU A 319 13.719 1.694 -20.736 1.00 42.67 C -ATOM 5249 H LEU A 319 17.670 1.387 -19.912 1.00 0.00 H -ATOM 5250 HA LEU A 319 16.093 3.339 -21.336 1.00 0.00 H -ATOM 5251 HB3 LEU A 319 14.924 3.570 -19.115 1.00 0.00 H -ATOM 5252 HB2 LEU A 319 16.149 2.574 -18.386 1.00 0.00 H -ATOM 5253 HG LEU A 319 15.419 0.708 -19.986 1.00 0.00 H -ATOM 5254 HD11 LEU A 319 13.035 0.653 -18.511 1.00 0.00 H -ATOM 5255 HD12 LEU A 319 14.593 0.030 -18.000 1.00 0.00 H -ATOM 5256 HD13 LEU A 319 14.097 1.641 -17.527 1.00 0.00 H -ATOM 5257 HD21 LEU A 319 13.521 0.759 -21.260 1.00 0.00 H -ATOM 5258 HD22 LEU A 319 12.770 2.066 -20.351 1.00 0.00 H -ATOM 5259 HD23 LEU A 319 14.074 2.401 -21.478 1.00 0.00 H -ATOM 5260 N LEU A 320 18.377 4.431 -19.216 1.00 46.35 N -ATOM 5261 CA LEU A 320 19.188 5.570 -18.779 1.00 46.61 C -ATOM 5262 C LEU A 320 20.473 5.694 -19.621 1.00 48.67 C -ATOM 5263 O LEU A 320 21.567 5.774 -19.062 1.00 53.10 O -ATOM 5264 CB LEU A 320 19.496 5.450 -17.263 1.00 46.32 C -ATOM 5265 CG LEU A 320 18.273 5.583 -16.331 1.00 44.15 C -ATOM 5266 CD1 LEU A 320 18.702 5.436 -14.861 1.00 45.10 C -ATOM 5267 CD2 LEU A 320 17.509 6.902 -16.538 1.00 43.94 C -ATOM 5268 H LEU A 320 18.668 3.528 -18.865 1.00 0.00 H -ATOM 5269 HA LEU A 320 18.638 6.496 -18.946 1.00 0.00 H -ATOM 5270 HB3 LEU A 320 20.204 6.229 -16.973 1.00 0.00 H -ATOM 5271 HB2 LEU A 320 20.002 4.502 -17.070 1.00 0.00 H -ATOM 5272 HG LEU A 320 17.593 4.758 -16.547 1.00 0.00 H -ATOM 5273 HD11 LEU A 320 17.850 5.192 -14.227 1.00 0.00 H -ATOM 5274 HD12 LEU A 320 19.447 4.651 -14.733 1.00 0.00 H -ATOM 5275 HD13 LEU A 320 19.132 6.363 -14.480 1.00 0.00 H -ATOM 5276 HD21 LEU A 320 17.078 7.271 -15.608 1.00 0.00 H -ATOM 5277 HD22 LEU A 320 18.157 7.688 -16.926 1.00 0.00 H -ATOM 5278 HD23 LEU A 320 16.692 6.770 -17.246 1.00 0.00 H -ATOM 5279 N THR A 321 20.327 5.744 -20.955 1.00 47.73 N -ATOM 5280 CA THR A 321 21.422 6.077 -21.874 1.00 47.25 C -ATOM 5281 C THR A 321 21.474 7.604 -22.068 1.00 46.98 C -ATOM 5282 O THR A 321 20.430 8.208 -22.313 1.00 45.81 O -ATOM 5283 CB THR A 321 21.221 5.415 -23.259 1.00 48.27 C -ATOM 5284 OG1 THR A 321 21.135 4.013 -23.095 1.00 50.27 O -ATOM 5285 CG2 THR A 321 22.345 5.678 -24.274 1.00 46.88 C -ATOM 5286 H THR A 321 19.404 5.669 -21.358 1.00 0.00 H -ATOM 5287 HA THR A 321 22.375 5.736 -21.469 1.00 0.00 H -ATOM 5288 HB THR A 321 20.280 5.759 -23.686 1.00 0.00 H -ATOM 5289 HG1 THR A 321 20.370 3.818 -22.546 1.00 0.00 H -ATOM 5290 HG21 THR A 321 22.182 5.109 -25.188 1.00 0.00 H -ATOM 5291 HG22 THR A 321 22.407 6.728 -24.556 1.00 0.00 H -ATOM 5292 HG23 THR A 321 23.315 5.383 -23.873 1.00 0.00 H -ATOM 5293 N MET A 322 22.672 8.200 -21.927 1.00 47.85 N -ATOM 5294 CA MET A 322 22.895 9.653 -21.970 1.00 48.95 C -ATOM 5295 C MET A 322 22.528 10.300 -23.318 1.00 47.42 C -ATOM 5296 O MET A 322 21.864 11.335 -23.322 1.00 46.76 O -ATOM 5297 CB MET A 322 24.357 9.975 -21.584 1.00 51.20 C -ATOM 5298 CG MET A 322 24.715 9.639 -20.124 1.00 56.41 C -ATOM 5299 SD MET A 322 23.902 10.665 -18.866 1.00 63.20 S -ATOM 5300 CE MET A 322 24.856 12.197 -19.027 1.00 56.26 C -ATOM 5301 H MET A 322 23.491 7.633 -21.745 1.00 0.00 H -ATOM 5302 HA MET A 322 22.238 10.101 -21.223 1.00 0.00 H -ATOM 5303 HB3 MET A 322 24.553 11.033 -21.758 1.00 0.00 H -ATOM 5304 HB2 MET A 322 25.040 9.444 -22.248 1.00 0.00 H -ATOM 5305 HG3 MET A 322 25.793 9.728 -19.984 1.00 0.00 H -ATOM 5306 HG2 MET A 322 24.471 8.599 -19.910 1.00 0.00 H -ATOM 5307 HE1 MET A 322 24.442 12.970 -18.382 1.00 0.00 H -ATOM 5308 HE2 MET A 322 25.890 12.023 -18.734 1.00 0.00 H -ATOM 5309 HE3 MET A 322 24.838 12.568 -20.051 1.00 0.00 H -ATOM 5310 N ASP A 323 22.933 9.656 -24.423 1.00 48.08 N -ATOM 5311 CA ASP A 323 22.613 10.044 -25.795 1.00 48.37 C -ATOM 5312 C ASP A 323 21.184 9.547 -26.131 1.00 46.80 C -ATOM 5313 O ASP A 323 20.968 8.334 -26.090 1.00 47.05 O -ATOM 5314 CB ASP A 323 23.661 9.416 -26.746 1.00 49.38 C -ATOM 5315 CG ASP A 323 23.569 9.845 -28.214 1.00 48.19 C -ATOM 5316 OD1 ASP A 323 22.811 10.791 -28.515 1.00 45.89 O -ATOM 5317 OD2 ASP A 323 24.313 9.248 -29.022 1.00 47.50 O -ATOM 5318 H ASP A 323 23.490 8.816 -24.327 1.00 0.00 H -ATOM 5319 HA ASP A 323 22.711 11.127 -25.854 1.00 0.00 H -ATOM 5320 HB3 ASP A 323 23.592 8.330 -26.699 1.00 0.00 H -ATOM 5321 HB2 ASP A 323 24.649 9.694 -26.391 1.00 0.00 H -ATOM 5322 N PRO A 324 20.231 10.459 -26.445 1.00 47.89 N -ATOM 5323 CA PRO A 324 18.835 10.066 -26.721 1.00 48.04 C -ATOM 5324 C PRO A 324 18.597 9.209 -27.981 1.00 48.64 C -ATOM 5325 O PRO A 324 17.605 8.481 -27.997 1.00 48.94 O -ATOM 5326 CB PRO A 324 18.078 11.398 -26.789 1.00 47.83 C -ATOM 5327 CG PRO A 324 19.127 12.421 -27.187 1.00 47.06 C -ATOM 5328 CD PRO A 324 20.380 11.917 -26.484 1.00 48.19 C -ATOM 5329 HA PRO A 324 18.454 9.497 -25.871 1.00 0.00 H -ATOM 5330 HB3 PRO A 324 17.696 11.632 -25.798 1.00 0.00 H -ATOM 5331 HB2 PRO A 324 17.226 11.389 -27.470 1.00 0.00 H -ATOM 5332 HG3 PRO A 324 18.863 13.444 -26.919 1.00 0.00 H -ATOM 5333 HG2 PRO A 324 19.276 12.384 -28.268 1.00 0.00 H -ATOM 5334 HD2 PRO A 324 21.268 12.258 -27.013 1.00 0.00 H -ATOM 5335 HD3 PRO A 324 20.423 12.295 -25.462 1.00 0.00 H -ATOM 5336 N ILE A 325 19.487 9.275 -28.991 1.00 49.64 N -ATOM 5337 CA ILE A 325 19.382 8.440 -30.197 1.00 49.92 C -ATOM 5338 C ILE A 325 19.865 6.987 -29.985 1.00 49.62 C -ATOM 5339 O ILE A 325 19.410 6.104 -30.711 1.00 51.30 O -ATOM 5340 CB ILE A 325 20.110 9.051 -31.430 1.00 51.44 C -ATOM 5341 CG1 ILE A 325 21.636 9.242 -31.268 1.00 52.78 C -ATOM 5342 CG2 ILE A 325 19.435 10.360 -31.876 1.00 51.99 C -ATOM 5343 CD1 ILE A 325 22.395 9.382 -32.595 1.00 56.13 C -ATOM 5344 H ILE A 325 20.285 9.892 -28.931 1.00 0.00 H -ATOM 5345 HA ILE A 325 18.325 8.370 -30.462 1.00 0.00 H -ATOM 5346 HB ILE A 325 19.968 8.346 -32.251 1.00 0.00 H -ATOM 5347 HG13 ILE A 325 22.086 8.422 -30.712 1.00 0.00 H -ATOM 5348 HG12 ILE A 325 21.812 10.138 -30.679 1.00 0.00 H -ATOM 5349 HG21 ILE A 325 19.862 10.733 -32.807 1.00 0.00 H -ATOM 5350 HG22 ILE A 325 18.367 10.216 -32.046 1.00 0.00 H -ATOM 5351 HG23 ILE A 325 19.548 11.143 -31.125 1.00 0.00 H -ATOM 5352 HD11 ILE A 325 23.460 9.200 -32.450 1.00 0.00 H -ATOM 5353 HD12 ILE A 325 22.038 8.672 -33.342 1.00 0.00 H -ATOM 5354 HD13 ILE A 325 22.289 10.387 -33.005 1.00 0.00 H -ATOM 5355 N LYS A 326 20.731 6.758 -28.981 1.00 47.58 N -ATOM 5356 CA LYS A 326 21.191 5.430 -28.562 1.00 47.09 C -ATOM 5357 C LYS A 326 20.295 4.790 -27.488 1.00 45.74 C -ATOM 5358 O LYS A 326 20.442 3.595 -27.232 1.00 45.16 O -ATOM 5359 CB LYS A 326 22.644 5.531 -28.062 1.00 47.98 C -ATOM 5360 CG LYS A 326 23.648 5.763 -29.198 1.00 49.12 C -ATOM 5361 CD LYS A 326 25.084 5.909 -28.686 1.00 52.89 C -ATOM 5362 CE LYS A 326 26.092 6.004 -29.836 1.00 53.21 C -ATOM 5363 NZ LYS A 326 27.434 6.325 -29.333 1.00 57.96 N -ATOM 5364 H LYS A 326 21.061 7.536 -28.426 1.00 0.00 H -ATOM 5365 HA LYS A 326 21.178 4.759 -29.424 1.00 0.00 H -ATOM 5366 HB3 LYS A 326 22.928 4.603 -27.563 1.00 0.00 H -ATOM 5367 HB2 LYS A 326 22.726 6.315 -27.311 1.00 0.00 H -ATOM 5368 HG3 LYS A 326 23.377 6.658 -29.759 1.00 0.00 H -ATOM 5369 HG2 LYS A 326 23.594 4.932 -29.902 1.00 0.00 H -ATOM 5370 HD3 LYS A 326 25.337 5.064 -28.044 1.00 0.00 H -ATOM 5371 HD2 LYS A 326 25.151 6.799 -28.060 1.00 0.00 H -ATOM 5372 HE3 LYS A 326 25.789 6.778 -30.541 1.00 0.00 H -ATOM 5373 HE2 LYS A 326 26.130 5.065 -30.388 1.00 0.00 H -ATOM 5374 HZ1 LYS A 326 27.744 5.620 -28.681 1.00 0.00 H -ATOM 5375 HZ2 LYS A 326 28.086 6.386 -30.103 1.00 0.00 H -ATOM 5376 HZ3 LYS A 326 27.409 7.225 -28.870 1.00 0.00 H -ATOM 5377 N ARG A 327 19.393 5.580 -26.884 1.00 46.29 N -ATOM 5378 CA ARG A 327 18.432 5.156 -25.868 1.00 44.44 C -ATOM 5379 C ARG A 327 17.386 4.200 -26.469 1.00 45.15 C -ATOM 5380 O ARG A 327 16.881 4.468 -27.561 1.00 43.77 O -ATOM 5381 CB ARG A 327 17.798 6.432 -25.275 1.00 45.36 C -ATOM 5382 CG ARG A 327 17.118 6.279 -23.901 1.00 44.17 C -ATOM 5383 CD ARG A 327 16.591 7.627 -23.368 1.00 47.80 C -ATOM 5384 NE ARG A 327 17.680 8.582 -23.088 1.00 46.04 N -ATOM 5385 CZ ARG A 327 17.625 9.925 -23.166 1.00 44.53 C -ATOM 5386 NH1 ARG A 327 16.492 10.569 -23.466 1.00 41.82 N -ATOM 5387 NH2 ARG A 327 18.732 10.646 -22.953 1.00 47.51 N -ATOM 5388 H ARG A 327 19.339 6.551 -27.156 1.00 0.00 H -ATOM 5389 HA ARG A 327 18.971 4.621 -25.086 1.00 0.00 H -ATOM 5390 HB3 ARG A 327 17.090 6.855 -25.988 1.00 0.00 H -ATOM 5391 HB2 ARG A 327 18.586 7.179 -25.164 1.00 0.00 H -ATOM 5392 HG3 ARG A 327 17.879 5.912 -23.212 1.00 0.00 H -ATOM 5393 HG2 ARG A 327 16.325 5.530 -23.900 1.00 0.00 H -ATOM 5394 HD3 ARG A 327 15.879 7.521 -22.550 1.00 0.00 H -ATOM 5395 HD2 ARG A 327 16.038 8.071 -24.193 1.00 0.00 H -ATOM 5396 HE ARG A 327 18.562 8.177 -22.799 1.00 0.00 H -ATOM 5397 HH12 ARG A 327 16.495 11.580 -23.598 1.00 0.00 H -ATOM 5398 HH11 ARG A 327 15.627 10.057 -23.582 1.00 0.00 H -ATOM 5399 HH22 ARG A 327 18.712 11.659 -23.043 1.00 0.00 H -ATOM 5400 HH21 ARG A 327 19.608 10.188 -22.737 1.00 0.00 H -ATOM 5401 N ILE A 328 17.092 3.104 -25.749 1.00 45.91 N -ATOM 5402 CA ILE A 328 16.134 2.063 -26.144 1.00 46.05 C -ATOM 5403 C ILE A 328 14.700 2.623 -26.279 1.00 45.46 C -ATOM 5404 O ILE A 328 14.357 3.564 -25.568 1.00 42.55 O -ATOM 5405 CB ILE A 328 16.148 0.915 -25.089 1.00 47.35 C -ATOM 5406 CG1 ILE A 328 15.511 -0.391 -25.607 1.00 51.84 C -ATOM 5407 CG2 ILE A 328 15.540 1.301 -23.722 1.00 53.59 C -ATOM 5408 CD1 ILE A 328 15.782 -1.611 -24.719 1.00 56.10 C -ATOM 5409 H ILE A 328 17.554 2.957 -24.862 1.00 0.00 H -ATOM 5410 HA ILE A 328 16.451 1.673 -27.113 1.00 0.00 H -ATOM 5411 HB ILE A 328 17.201 0.698 -24.917 1.00 0.00 H -ATOM 5412 HG13 ILE A 328 15.874 -0.602 -26.614 1.00 0.00 H -ATOM 5413 HG12 ILE A 328 14.434 -0.265 -25.690 1.00 0.00 H -ATOM 5414 HG21 ILE A 328 15.797 0.575 -22.951 1.00 0.00 H -ATOM 5415 HG22 ILE A 328 15.904 2.271 -23.388 1.00 0.00 H -ATOM 5416 HG23 ILE A 328 14.451 1.358 -23.764 1.00 0.00 H -ATOM 5417 HD11 ILE A 328 15.625 -2.533 -25.277 1.00 0.00 H -ATOM 5418 HD12 ILE A 328 16.803 -1.617 -24.344 1.00 0.00 H -ATOM 5419 HD13 ILE A 328 15.112 -1.629 -23.859 1.00 0.00 H -ATOM 5420 N THR A 329 13.892 2.051 -27.183 1.00 44.32 N -ATOM 5421 CA THR A 329 12.479 2.413 -27.340 1.00 44.97 C -ATOM 5422 C THR A 329 11.585 1.604 -26.374 1.00 45.37 C -ATOM 5423 O THR A 329 12.033 0.609 -25.802 1.00 43.60 O -ATOM 5424 CB THR A 329 11.999 2.167 -28.794 1.00 45.35 C -ATOM 5425 OG1 THR A 329 11.896 0.795 -29.115 1.00 47.75 O -ATOM 5426 CG2 THR A 329 12.856 2.872 -29.857 1.00 46.52 C -ATOM 5427 H THR A 329 14.222 1.288 -27.759 1.00 0.00 H -ATOM 5428 HA THR A 329 12.343 3.473 -27.116 1.00 0.00 H -ATOM 5429 HB THR A 329 10.991 2.573 -28.888 1.00 0.00 H -ATOM 5430 HG1 THR A 329 11.492 0.729 -29.986 1.00 0.00 H -ATOM 5431 HG21 THR A 329 12.432 2.737 -30.852 1.00 0.00 H -ATOM 5432 HG22 THR A 329 12.911 3.944 -29.664 1.00 0.00 H -ATOM 5433 HG23 THR A 329 13.875 2.485 -29.878 1.00 0.00 H -ATOM 5434 N SER A 330 10.327 2.051 -26.214 1.00 46.21 N -ATOM 5435 CA SER A 330 9.313 1.400 -25.379 1.00 48.15 C -ATOM 5436 C SER A 330 8.993 -0.048 -25.799 1.00 47.95 C -ATOM 5437 O SER A 330 8.914 -0.909 -24.924 1.00 49.58 O -ATOM 5438 CB SER A 330 8.051 2.283 -25.291 1.00 46.61 C -ATOM 5439 OG SER A 330 7.393 2.401 -26.537 1.00 51.24 O -ATOM 5440 H SER A 330 10.021 2.872 -26.721 1.00 0.00 H -ATOM 5441 HA SER A 330 9.739 1.351 -24.376 1.00 0.00 H -ATOM 5442 HB3 SER A 330 8.289 3.277 -24.922 1.00 0.00 H -ATOM 5443 HB2 SER A 330 7.347 1.855 -24.576 1.00 0.00 H -ATOM 5444 HG SER A 330 7.957 2.892 -27.143 1.00 0.00 H -ATOM 5445 N GLU A 331 8.865 -0.298 -27.115 1.00 48.30 N -ATOM 5446 CA GLU A 331 8.629 -1.624 -27.681 1.00 49.29 C -ATOM 5447 C GLU A 331 9.832 -2.574 -27.532 1.00 47.25 C -ATOM 5448 O GLU A 331 9.613 -3.731 -27.181 1.00 47.66 O -ATOM 5449 CB GLU A 331 8.097 -1.550 -29.135 1.00 50.19 C -ATOM 5450 CG GLU A 331 8.968 -0.876 -30.225 1.00 57.27 C -ATOM 5451 CD GLU A 331 8.961 0.659 -30.274 1.00 63.43 C -ATOM 5452 OE1 GLU A 331 8.300 1.299 -29.427 1.00 59.89 O -ATOM 5453 OE2 GLU A 331 9.660 1.182 -31.169 1.00 67.48 O -ATOM 5454 H GLU A 331 8.897 0.465 -27.781 1.00 0.00 H -ATOM 5455 HA GLU A 331 7.822 -2.066 -27.093 1.00 0.00 H -ATOM 5456 HB3 GLU A 331 7.120 -1.078 -29.118 1.00 0.00 H -ATOM 5457 HB2 GLU A 331 7.893 -2.570 -29.465 1.00 0.00 H -ATOM 5458 HG3 GLU A 331 8.605 -1.211 -31.198 1.00 0.00 H -ATOM 5459 HG2 GLU A 331 9.998 -1.224 -30.162 1.00 0.00 H -ATOM 5460 N GLN A 332 11.066 -2.075 -27.734 1.00 47.51 N -ATOM 5461 CA GLN A 332 12.310 -2.829 -27.521 1.00 48.87 C -ATOM 5462 C GLN A 332 12.537 -3.252 -26.059 1.00 49.46 C -ATOM 5463 O GLN A 332 13.067 -4.339 -25.820 1.00 50.93 O -ATOM 5464 CB GLN A 332 13.514 -2.007 -28.016 1.00 50.16 C -ATOM 5465 CG GLN A 332 13.660 -1.957 -29.547 1.00 52.69 C -ATOM 5466 CD GLN A 332 14.818 -1.052 -29.984 1.00 58.57 C -ATOM 5467 OE1 GLN A 332 15.122 -0.049 -29.339 1.00 58.33 O -ATOM 5468 NE2 GLN A 332 15.460 -1.393 -31.103 1.00 63.85 N -ATOM 5469 H GLN A 332 11.172 -1.108 -28.009 1.00 0.00 H -ATOM 5470 HA GLN A 332 12.249 -3.744 -28.113 1.00 0.00 H -ATOM 5471 HB3 GLN A 332 14.438 -2.418 -27.605 1.00 0.00 H -ATOM 5472 HB2 GLN A 332 13.429 -0.996 -27.619 1.00 0.00 H -ATOM 5473 HG3 GLN A 332 12.744 -1.589 -30.007 1.00 0.00 H -ATOM 5474 HG2 GLN A 332 13.818 -2.966 -29.930 1.00 0.00 H -ATOM 5475 HE22 GLN A 332 16.225 -0.826 -31.437 1.00 0.00 H -ATOM 5476 HE21 GLN A 332 15.187 -2.215 -31.621 1.00 0.00 H -ATOM 5477 N ALA A 333 12.113 -2.393 -25.117 1.00 47.62 N -ATOM 5478 CA ALA A 333 12.155 -2.652 -23.682 1.00 47.39 C -ATOM 5479 C ALA A 333 11.155 -3.734 -23.240 1.00 47.39 C -ATOM 5480 O ALA A 333 11.493 -4.503 -22.346 1.00 46.84 O -ATOM 5481 CB ALA A 333 11.936 -1.335 -22.926 1.00 43.92 C -ATOM 5482 H ALA A 333 11.712 -1.508 -25.399 1.00 0.00 H -ATOM 5483 HA ALA A 333 13.156 -3.012 -23.439 1.00 0.00 H -ATOM 5484 HB1 ALA A 333 12.018 -1.478 -21.848 1.00 0.00 H -ATOM 5485 HB2 ALA A 333 12.681 -0.592 -23.213 1.00 0.00 H -ATOM 5486 HB3 ALA A 333 10.953 -0.913 -23.137 1.00 0.00 H -ATOM 5487 N MET A 334 9.981 -3.822 -23.894 1.00 46.45 N -ATOM 5488 CA MET A 334 8.986 -4.879 -23.665 1.00 48.43 C -ATOM 5489 C MET A 334 9.432 -6.266 -24.170 1.00 49.64 C -ATOM 5490 O MET A 334 8.993 -7.263 -23.597 1.00 50.50 O -ATOM 5491 CB MET A 334 7.636 -4.487 -24.299 1.00 48.63 C -ATOM 5492 CG MET A 334 6.949 -3.308 -23.596 1.00 51.22 C -ATOM 5493 SD MET A 334 5.562 -2.589 -24.515 1.00 55.41 S -ATOM 5494 CE MET A 334 4.336 -3.911 -24.333 1.00 56.02 C -ATOM 5495 H MET A 334 9.766 -3.155 -24.622 1.00 0.00 H -ATOM 5496 HA MET A 334 8.835 -4.972 -22.587 1.00 0.00 H -ATOM 5497 HB3 MET A 334 6.959 -5.341 -24.263 1.00 0.00 H -ATOM 5498 HB2 MET A 334 7.769 -4.257 -25.356 1.00 0.00 H -ATOM 5499 HG3 MET A 334 7.673 -2.516 -23.428 1.00 0.00 H -ATOM 5500 HG2 MET A 334 6.597 -3.610 -22.609 1.00 0.00 H -ATOM 5501 HE1 MET A 334 3.396 -3.615 -24.798 1.00 0.00 H -ATOM 5502 HE2 MET A 334 4.681 -4.827 -24.811 1.00 0.00 H -ATOM 5503 HE3 MET A 334 4.149 -4.117 -23.278 1.00 0.00 H -ATOM 5504 N GLN A 335 10.298 -6.310 -25.199 1.00 49.38 N -ATOM 5505 CA GLN A 335 10.887 -7.541 -25.745 1.00 48.68 C -ATOM 5506 C GLN A 335 12.131 -8.028 -24.972 1.00 46.61 C -ATOM 5507 O GLN A 335 12.658 -9.087 -25.313 1.00 44.51 O -ATOM 5508 CB GLN A 335 11.230 -7.342 -27.243 1.00 49.53 C -ATOM 5509 CG GLN A 335 10.051 -7.016 -28.186 1.00 53.82 C -ATOM 5510 CD GLN A 335 8.823 -7.911 -28.005 1.00 57.74 C -ATOM 5511 OE1 GLN A 335 8.917 -9.130 -28.122 1.00 63.98 O -ATOM 5512 NE2 GLN A 335 7.664 -7.307 -27.733 1.00 65.89 N -ATOM 5513 H GLN A 335 10.608 -5.447 -25.623 1.00 0.00 H -ATOM 5514 HA GLN A 335 10.158 -8.349 -25.656 1.00 0.00 H -ATOM 5515 HB3 GLN A 335 11.708 -8.248 -27.620 1.00 0.00 H -ATOM 5516 HB2 GLN A 335 11.980 -6.556 -27.343 1.00 0.00 H -ATOM 5517 HG3 GLN A 335 10.384 -7.091 -29.222 1.00 0.00 H -ATOM 5518 HG2 GLN A 335 9.751 -5.983 -28.050 1.00 0.00 H -ATOM 5519 HE22 GLN A 335 6.826 -7.856 -27.609 1.00 0.00 H -ATOM 5520 HE21 GLN A 335 7.618 -6.302 -27.647 1.00 0.00 H -ATOM 5521 N ASP A 336 12.579 -7.268 -23.957 1.00 45.92 N -ATOM 5522 CA ASP A 336 13.751 -7.554 -23.125 1.00 45.71 C -ATOM 5523 C ASP A 336 13.556 -8.871 -22.327 1.00 46.65 C -ATOM 5524 O ASP A 336 12.472 -9.062 -21.767 1.00 46.85 O -ATOM 5525 CB ASP A 336 13.996 -6.358 -22.177 1.00 45.86 C -ATOM 5526 CG ASP A 336 15.370 -6.358 -21.512 1.00 45.05 C -ATOM 5527 OD1 ASP A 336 16.218 -5.557 -21.963 1.00 43.71 O -ATOM 5528 OD2 ASP A 336 15.556 -7.150 -20.563 1.00 46.92 O -ATOM 5529 H ASP A 336 12.085 -6.416 -23.732 1.00 0.00 H -ATOM 5530 HA ASP A 336 14.586 -7.628 -23.822 1.00 0.00 H -ATOM 5531 HB3 ASP A 336 13.237 -6.297 -21.396 1.00 0.00 H -ATOM 5532 HB2 ASP A 336 13.902 -5.422 -22.729 1.00 0.00 H -ATOM 5533 N PRO A 337 14.588 -9.754 -22.277 1.00 45.62 N -ATOM 5534 CA PRO A 337 14.510 -11.047 -21.563 1.00 46.71 C -ATOM 5535 C PRO A 337 14.370 -10.980 -20.026 1.00 47.99 C -ATOM 5536 O PRO A 337 14.183 -12.032 -19.415 1.00 49.03 O -ATOM 5537 CB PRO A 337 15.788 -11.785 -21.995 1.00 47.14 C -ATOM 5538 CG PRO A 337 16.777 -10.674 -22.296 1.00 46.47 C -ATOM 5539 CD PRO A 337 15.893 -9.607 -22.929 1.00 46.04 C -ATOM 5540 HA PRO A 337 13.644 -11.601 -21.930 1.00 0.00 H -ATOM 5541 HB3 PRO A 337 15.586 -12.352 -22.905 1.00 0.00 H -ATOM 5542 HB2 PRO A 337 16.170 -12.489 -21.254 1.00 0.00 H -ATOM 5543 HG3 PRO A 337 17.603 -10.988 -22.935 1.00 0.00 H -ATOM 5544 HG2 PRO A 337 17.197 -10.296 -21.362 1.00 0.00 H -ATOM 5545 HD2 PRO A 337 16.345 -8.624 -22.808 1.00 0.00 H -ATOM 5546 HD3 PRO A 337 15.770 -9.797 -23.996 1.00 0.00 H -ATOM 5547 N TYR A 338 14.408 -9.772 -19.434 1.00 47.35 N -ATOM 5548 CA TYR A 338 13.999 -9.487 -18.055 1.00 47.78 C -ATOM 5549 C TYR A 338 12.530 -9.870 -17.778 1.00 48.93 C -ATOM 5550 O TYR A 338 12.236 -10.381 -16.698 1.00 50.44 O -ATOM 5551 CB TYR A 338 14.255 -7.990 -17.769 1.00 48.29 C -ATOM 5552 CG TYR A 338 13.766 -7.454 -16.431 1.00 49.53 C -ATOM 5553 CD1 TYR A 338 14.314 -7.944 -15.228 1.00 55.46 C -ATOM 5554 CD2 TYR A 338 12.764 -6.462 -16.386 1.00 54.76 C -ATOM 5555 CE1 TYR A 338 13.869 -7.439 -13.992 1.00 53.39 C -ATOM 5556 CE2 TYR A 338 12.332 -5.943 -15.151 1.00 56.10 C -ATOM 5557 CZ TYR A 338 12.885 -6.431 -13.951 1.00 56.50 C -ATOM 5558 OH TYR A 338 12.456 -5.938 -12.753 1.00 53.45 O -ATOM 5559 H TYR A 338 14.624 -8.957 -19.995 1.00 0.00 H -ATOM 5560 HA TYR A 338 14.632 -10.082 -17.395 1.00 0.00 H -ATOM 5561 HB3 TYR A 338 13.779 -7.400 -18.554 1.00 0.00 H -ATOM 5562 HB2 TYR A 338 15.320 -7.773 -17.848 1.00 0.00 H -ATOM 5563 HD1 TYR A 338 15.075 -8.711 -15.250 1.00 0.00 H -ATOM 5564 HD2 TYR A 338 12.321 -6.091 -17.299 1.00 0.00 H -ATOM 5565 HE1 TYR A 338 14.281 -7.835 -13.076 1.00 0.00 H -ATOM 5566 HE2 TYR A 338 11.568 -5.181 -15.125 1.00 0.00 H -ATOM 5567 HH TYR A 338 12.898 -6.338 -12.002 1.00 0.00 H -ATOM 5568 N PHE A 339 11.648 -9.641 -18.766 1.00 48.67 N -ATOM 5569 CA PHE A 339 10.224 -9.972 -18.700 1.00 48.60 C -ATOM 5570 C PHE A 339 9.906 -11.447 -18.995 1.00 49.78 C -ATOM 5571 O PHE A 339 8.816 -11.892 -18.637 1.00 50.13 O -ATOM 5572 CB PHE A 339 9.433 -9.014 -19.611 1.00 49.20 C -ATOM 5573 CG PHE A 339 9.496 -7.566 -19.159 1.00 47.56 C -ATOM 5574 CD1 PHE A 339 8.998 -7.206 -17.890 1.00 45.51 C -ATOM 5575 CD2 PHE A 339 10.092 -6.575 -19.970 1.00 48.18 C -ATOM 5576 CE1 PHE A 339 9.102 -5.896 -17.450 1.00 46.52 C -ATOM 5577 CE2 PHE A 339 10.154 -5.263 -19.516 1.00 48.95 C -ATOM 5578 CZ PHE A 339 9.658 -4.927 -18.267 1.00 47.14 C -ATOM 5579 H PHE A 339 11.966 -9.223 -19.631 1.00 0.00 H -ATOM 5580 HA PHE A 339 9.885 -9.809 -17.678 1.00 0.00 H -ATOM 5581 HB3 PHE A 339 8.383 -9.308 -19.648 1.00 0.00 H -ATOM 5582 HB2 PHE A 339 9.802 -9.082 -20.634 1.00 0.00 H -ATOM 5583 HD1 PHE A 339 8.545 -7.950 -17.252 1.00 0.00 H -ATOM 5584 HD2 PHE A 339 10.493 -6.827 -20.942 1.00 0.00 H -ATOM 5585 HE1 PHE A 339 8.739 -5.622 -16.474 1.00 0.00 H -ATOM 5586 HE2 PHE A 339 10.591 -4.488 -20.122 1.00 0.00 H -ATOM 5587 HZ PHE A 339 9.706 -3.906 -17.930 1.00 0.00 H -ATOM 5588 N LEU A 340 10.858 -12.184 -19.592 1.00 50.12 N -ATOM 5589 CA LEU A 340 10.778 -13.632 -19.807 1.00 52.19 C -ATOM 5590 C LEU A 340 11.331 -14.427 -18.609 1.00 53.17 C -ATOM 5591 O LEU A 340 10.974 -15.595 -18.456 1.00 54.12 O -ATOM 5592 CB LEU A 340 11.549 -14.006 -21.094 1.00 51.38 C -ATOM 5593 CG LEU A 340 11.003 -13.353 -22.384 1.00 53.03 C -ATOM 5594 CD1 LEU A 340 11.918 -13.655 -23.590 1.00 51.66 C -ATOM 5595 CD2 LEU A 340 9.530 -13.723 -22.660 1.00 48.01 C -ATOM 5596 H LEU A 340 11.728 -11.743 -19.857 1.00 0.00 H -ATOM 5597 HA LEU A 340 9.733 -13.923 -19.923 1.00 0.00 H -ATOM 5598 HB3 LEU A 340 11.538 -15.089 -21.222 1.00 0.00 H -ATOM 5599 HB2 LEU A 340 12.597 -13.731 -20.969 1.00 0.00 H -ATOM 5600 HG LEU A 340 11.044 -12.274 -22.242 1.00 0.00 H -ATOM 5601 HD11 LEU A 340 12.205 -12.732 -24.095 1.00 0.00 H -ATOM 5602 HD12 LEU A 340 12.839 -14.155 -23.290 1.00 0.00 H -ATOM 5603 HD13 LEU A 340 11.439 -14.295 -24.331 1.00 0.00 H -ATOM 5604 HD21 LEU A 340 9.337 -13.924 -23.713 1.00 0.00 H -ATOM 5605 HD22 LEU A 340 9.218 -14.607 -22.103 1.00 0.00 H -ATOM 5606 HD23 LEU A 340 8.870 -12.904 -22.370 1.00 0.00 H -ATOM 5607 N GLU A 341 12.177 -13.786 -17.785 1.00 52.87 N -ATOM 5608 CA GLU A 341 12.754 -14.340 -16.563 1.00 53.06 C -ATOM 5609 C GLU A 341 11.704 -14.427 -15.438 1.00 53.51 C -ATOM 5610 O GLU A 341 10.811 -13.582 -15.369 1.00 52.97 O -ATOM 5611 CB GLU A 341 13.969 -13.463 -16.186 1.00 53.27 C -ATOM 5612 CG GLU A 341 14.781 -13.936 -14.966 1.00 52.66 C -ATOM 5613 CD GLU A 341 15.982 -13.027 -14.716 1.00 57.38 C -ATOM 5614 OE1 GLU A 341 15.751 -11.880 -14.273 1.00 54.69 O -ATOM 5615 OE2 GLU A 341 17.113 -13.482 -14.990 1.00 56.94 O -ATOM 5616 H GLU A 341 12.421 -12.827 -17.989 1.00 0.00 H -ATOM 5617 HA GLU A 341 13.112 -15.348 -16.783 1.00 0.00 H -ATOM 5618 HB3 GLU A 341 13.633 -12.442 -16.008 1.00 0.00 H -ATOM 5619 HB2 GLU A 341 14.636 -13.406 -17.047 1.00 0.00 H -ATOM 5620 HG3 GLU A 341 15.124 -14.960 -15.115 1.00 0.00 H -ATOM 5621 HG2 GLU A 341 14.168 -13.937 -14.066 1.00 0.00 H -ATOM 5622 N ASP A 342 11.850 -15.445 -14.574 1.00 54.61 N -ATOM 5623 CA ASP A 342 11.027 -15.700 -13.388 1.00 56.90 C -ATOM 5624 C ASP A 342 11.303 -14.625 -12.304 1.00 55.92 C -ATOM 5625 O ASP A 342 12.478 -14.379 -12.022 1.00 54.87 O -ATOM 5626 CB ASP A 342 11.383 -17.107 -12.845 1.00 58.48 C -ATOM 5627 CG ASP A 342 10.510 -17.584 -11.680 1.00 61.77 C -ATOM 5628 OD1 ASP A 342 9.274 -17.618 -11.868 1.00 64.05 O -ATOM 5629 OD2 ASP A 342 11.097 -17.963 -10.644 1.00 69.82 O -ATOM 5630 H ASP A 342 12.617 -16.088 -14.709 1.00 0.00 H -ATOM 5631 HA ASP A 342 9.989 -15.696 -13.716 1.00 0.00 H -ATOM 5632 HB3 ASP A 342 12.426 -17.120 -12.521 1.00 0.00 H -ATOM 5633 HB2 ASP A 342 11.320 -17.856 -13.636 1.00 0.00 H -ATOM 5634 N PRO A 343 10.262 -14.013 -11.687 1.00 55.96 N -ATOM 5635 CA PRO A 343 8.817 -14.177 -11.955 1.00 56.43 C -ATOM 5636 C PRO A 343 8.348 -13.380 -13.184 1.00 57.44 C -ATOM 5637 O PRO A 343 8.860 -12.290 -13.422 1.00 58.57 O -ATOM 5638 CB PRO A 343 8.173 -13.626 -10.672 1.00 56.47 C -ATOM 5639 CG PRO A 343 9.123 -12.534 -10.207 1.00 55.76 C -ATOM 5640 CD PRO A 343 10.491 -13.101 -10.562 1.00 55.64 C -ATOM 5641 HA PRO A 343 8.536 -15.221 -12.072 1.00 0.00 H -ATOM 5642 HB3 PRO A 343 8.129 -14.418 -9.923 1.00 0.00 H -ATOM 5643 HB2 PRO A 343 7.156 -13.258 -10.814 1.00 0.00 H -ATOM 5644 HG3 PRO A 343 9.017 -12.279 -9.152 1.00 0.00 H -ATOM 5645 HG2 PRO A 343 8.949 -11.629 -10.791 1.00 0.00 H -ATOM 5646 HD2 PRO A 343 11.201 -12.308 -10.801 1.00 0.00 H -ATOM 5647 HD3 PRO A 343 10.891 -13.674 -9.724 1.00 0.00 H -ATOM 5648 N LEU A 344 7.370 -13.919 -13.926 1.00 57.54 N -ATOM 5649 CA LEU A 344 6.719 -13.239 -15.055 1.00 58.24 C -ATOM 5650 C LEU A 344 5.832 -12.061 -14.574 1.00 57.55 C -ATOM 5651 O LEU A 344 5.247 -12.170 -13.494 1.00 57.48 O -ATOM 5652 CB LEU A 344 5.851 -14.271 -15.811 1.00 58.67 C -ATOM 5653 CG LEU A 344 6.648 -15.401 -16.504 1.00 63.50 C -ATOM 5654 CD1 LEU A 344 5.699 -16.475 -17.075 1.00 62.94 C -ATOM 5655 CD2 LEU A 344 7.612 -14.859 -17.577 1.00 64.69 C -ATOM 5656 H LEU A 344 6.991 -14.820 -13.674 1.00 0.00 H -ATOM 5657 HA LEU A 344 7.513 -12.872 -15.705 1.00 0.00 H -ATOM 5658 HB3 LEU A 344 5.250 -13.762 -16.566 1.00 0.00 H -ATOM 5659 HB2 LEU A 344 5.137 -14.708 -15.111 1.00 0.00 H -ATOM 5660 HG LEU A 344 7.255 -15.899 -15.746 1.00 0.00 H -ATOM 5661 HD11 LEU A 344 5.971 -17.466 -16.710 1.00 0.00 H -ATOM 5662 HD12 LEU A 344 4.662 -16.302 -16.787 1.00 0.00 H -ATOM 5663 HD13 LEU A 344 5.721 -16.513 -18.165 1.00 0.00 H -ATOM 5664 HD21 LEU A 344 7.740 -15.548 -18.411 1.00 0.00 H -ATOM 5665 HD22 LEU A 344 7.261 -13.914 -17.988 1.00 0.00 H -ATOM 5666 HD23 LEU A 344 8.601 -14.687 -17.152 1.00 0.00 H -ATOM 5667 N PRO A 345 5.726 -10.969 -15.373 1.00 56.24 N -ATOM 5668 CA PRO A 345 4.842 -9.830 -15.052 1.00 55.12 C -ATOM 5669 C PRO A 345 3.344 -10.200 -15.110 1.00 55.14 C -ATOM 5670 O PRO A 345 2.911 -10.845 -16.065 1.00 55.58 O -ATOM 5671 CB PRO A 345 5.222 -8.766 -16.097 1.00 55.15 C -ATOM 5672 CG PRO A 345 5.723 -9.560 -17.291 1.00 55.95 C -ATOM 5673 CD PRO A 345 6.416 -10.757 -16.648 1.00 55.97 C -ATOM 5674 HA PRO A 345 5.084 -9.455 -14.057 1.00 0.00 H -ATOM 5675 HB3 PRO A 345 6.027 -8.145 -15.704 1.00 0.00 H -ATOM 5676 HB2 PRO A 345 4.402 -8.096 -16.361 1.00 0.00 H -ATOM 5677 HG3 PRO A 345 6.371 -8.987 -17.955 1.00 0.00 H -ATOM 5678 HG2 PRO A 345 4.871 -9.906 -17.878 1.00 0.00 H -ATOM 5679 HD2 PRO A 345 6.373 -11.626 -17.306 1.00 0.00 H -ATOM 5680 HD3 PRO A 345 7.463 -10.528 -16.447 1.00 0.00 H -ATOM 5681 N THR A 346 2.601 -9.800 -14.067 1.00 53.18 N -ATOM 5682 CA THR A 346 1.188 -10.122 -13.852 1.00 53.37 C -ATOM 5683 C THR A 346 0.315 -8.850 -13.937 1.00 53.75 C -ATOM 5684 O THR A 346 0.783 -7.755 -13.623 1.00 53.55 O -ATOM 5685 CB THR A 346 1.004 -10.755 -12.443 1.00 53.50 C -ATOM 5686 OG1 THR A 346 1.453 -9.900 -11.407 1.00 50.04 O -ATOM 5687 CG2 THR A 346 1.737 -12.095 -12.284 1.00 53.86 C -ATOM 5688 H THR A 346 3.035 -9.261 -13.327 1.00 0.00 H -ATOM 5689 HA THR A 346 0.839 -10.832 -14.604 1.00 0.00 H -ATOM 5690 HB THR A 346 -0.059 -10.934 -12.272 1.00 0.00 H -ATOM 5691 HG1 THR A 346 0.830 -9.172 -11.313 1.00 0.00 H -ATOM 5692 HG21 THR A 346 1.523 -12.544 -11.314 1.00 0.00 H -ATOM 5693 HG22 THR A 346 1.430 -12.804 -13.052 1.00 0.00 H -ATOM 5694 HG23 THR A 346 2.817 -11.973 -12.356 1.00 0.00 H -ATOM 5695 N SER A 347 -0.949 -9.035 -14.367 1.00 53.63 N -ATOM 5696 CA SER A 347 -1.953 -7.982 -14.588 1.00 54.96 C -ATOM 5697 C SER A 347 -2.317 -7.182 -13.322 1.00 53.85 C -ATOM 5698 O SER A 347 -2.416 -5.956 -13.389 1.00 53.85 O -ATOM 5699 CB SER A 347 -3.217 -8.610 -15.206 1.00 53.80 C -ATOM 5700 OG SER A 347 -2.985 -8.959 -16.555 1.00 60.51 O -ATOM 5701 H SER A 347 -1.243 -9.964 -14.630 1.00 0.00 H -ATOM 5702 HA SER A 347 -1.533 -7.268 -15.300 1.00 0.00 H -ATOM 5703 HB3 SER A 347 -4.048 -7.903 -15.189 1.00 0.00 H -ATOM 5704 HB2 SER A 347 -3.538 -9.490 -14.647 1.00 0.00 H -ATOM 5705 HG SER A 347 -3.765 -9.399 -16.901 1.00 0.00 H -ATOM 5706 N ASP A 348 -2.458 -7.894 -12.193 1.00 54.11 N -ATOM 5707 CA ASP A 348 -2.511 -7.333 -10.847 1.00 53.72 C -ATOM 5708 C ASP A 348 -1.056 -7.258 -10.365 1.00 53.55 C -ATOM 5709 O ASP A 348 -0.453 -8.309 -10.159 1.00 52.96 O -ATOM 5710 CB ASP A 348 -3.402 -8.218 -9.930 1.00 53.82 C -ATOM 5711 CG ASP A 348 -3.558 -7.769 -8.469 1.00 53.52 C -ATOM 5712 OD1 ASP A 348 -2.990 -6.726 -8.088 1.00 53.87 O -ATOM 5713 OD2 ASP A 348 -4.260 -8.496 -7.732 1.00 59.82 O -ATOM 5714 H ASP A 348 -2.369 -8.899 -12.236 1.00 0.00 H -ATOM 5715 HA ASP A 348 -2.925 -6.324 -10.880 1.00 0.00 H -ATOM 5716 HB3 ASP A 348 -3.007 -9.236 -9.924 1.00 0.00 H -ATOM 5717 HB2 ASP A 348 -4.400 -8.255 -10.366 1.00 0.00 H -ATOM 5718 N VAL A 349 -0.519 -6.038 -10.189 1.00 53.09 N -ATOM 5719 CA VAL A 349 0.848 -5.828 -9.693 1.00 53.87 C -ATOM 5720 C VAL A 349 1.040 -6.281 -8.228 1.00 55.86 C -ATOM 5721 O VAL A 349 2.157 -6.640 -7.865 1.00 55.43 O -ATOM 5722 CB VAL A 349 1.310 -4.348 -9.824 1.00 54.02 C -ATOM 5723 CG1 VAL A 349 1.250 -3.865 -11.286 1.00 50.95 C -ATOM 5724 CG2 VAL A 349 0.633 -3.357 -8.852 1.00 51.31 C -ATOM 5725 H VAL A 349 -1.061 -5.208 -10.386 1.00 0.00 H -ATOM 5726 HA VAL A 349 1.514 -6.440 -10.305 1.00 0.00 H -ATOM 5727 HB VAL A 349 2.371 -4.325 -9.571 1.00 0.00 H -ATOM 5728 HG11 VAL A 349 1.557 -2.828 -11.386 1.00 0.00 H -ATOM 5729 HG12 VAL A 349 1.912 -4.449 -11.916 1.00 0.00 H -ATOM 5730 HG13 VAL A 349 0.256 -3.952 -11.714 1.00 0.00 H -ATOM 5731 HG21 VAL A 349 0.877 -2.325 -9.101 1.00 0.00 H -ATOM 5732 HG22 VAL A 349 -0.452 -3.453 -8.863 1.00 0.00 H -ATOM 5733 HG23 VAL A 349 0.960 -3.517 -7.825 1.00 0.00 H -ATOM 5734 N PHE A 350 -0.054 -6.324 -7.445 1.00 58.67 N -ATOM 5735 CA PHE A 350 -0.090 -6.864 -6.084 1.00 60.61 C -ATOM 5736 C PHE A 350 -0.216 -8.406 -6.071 1.00 63.75 C -ATOM 5737 O PHE A 350 -0.087 -8.992 -5.001 1.00 64.82 O -ATOM 5738 CB PHE A 350 -1.266 -6.228 -5.308 1.00 60.39 C -ATOM 5739 CG PHE A 350 -1.385 -4.712 -5.387 1.00 59.24 C -ATOM 5740 CD1 PHE A 350 -0.305 -3.877 -5.029 1.00 59.29 C -ATOM 5741 CD2 PHE A 350 -2.608 -4.120 -5.773 1.00 59.65 C -ATOM 5742 CE1 PHE A 350 -0.450 -2.495 -5.081 1.00 56.31 C -ATOM 5743 CE2 PHE A 350 -2.734 -2.738 -5.801 1.00 57.82 C -ATOM 5744 CZ PHE A 350 -1.660 -1.929 -5.458 1.00 55.73 C -ATOM 5745 H PHE A 350 -0.951 -6.047 -7.825 1.00 0.00 H -ATOM 5746 HA PHE A 350 0.841 -6.601 -5.579 1.00 0.00 H -ATOM 5747 HB3 PHE A 350 -1.195 -6.497 -4.253 1.00 0.00 H -ATOM 5748 HB2 PHE A 350 -2.202 -6.664 -5.653 1.00 0.00 H -ATOM 5749 HD1 PHE A 350 0.636 -4.307 -4.719 1.00 0.00 H -ATOM 5750 HD2 PHE A 350 -3.455 -4.737 -6.041 1.00 0.00 H -ATOM 5751 HE1 PHE A 350 0.378 -1.853 -4.822 1.00 0.00 H -ATOM 5752 HE2 PHE A 350 -3.674 -2.290 -6.087 1.00 0.00 H -ATOM 5753 HZ PHE A 350 -1.767 -0.854 -5.482 1.00 0.00 H -ATOM 5754 N ALA A 351 -0.460 -9.038 -7.237 1.00 67.14 N -ATOM 5755 CA ALA A 351 -0.487 -10.487 -7.483 1.00 69.64 C -ATOM 5756 C ALA A 351 -1.472 -11.281 -6.598 1.00 71.99 C -ATOM 5757 O ALA A 351 -1.153 -12.392 -6.172 1.00 73.10 O -ATOM 5758 CB ALA A 351 0.945 -11.054 -7.420 1.00 69.85 C -ATOM 5759 H ALA A 351 -0.568 -8.471 -8.067 1.00 0.00 H -ATOM 5760 HA ALA A 351 -0.842 -10.607 -8.507 1.00 0.00 H -ATOM 5761 HB1 ALA A 351 0.977 -12.095 -7.743 1.00 0.00 H -ATOM 5762 HB2 ALA A 351 1.610 -10.498 -8.078 1.00 0.00 H -ATOM 5763 HB3 ALA A 351 1.357 -11.007 -6.411 1.00 0.00 H -ATOM 5764 N GLY A 352 -2.647 -10.690 -6.324 1.00 74.39 N -ATOM 5765 CA GLY A 352 -3.695 -11.275 -5.486 1.00 75.29 C -ATOM 5766 C GLY A 352 -3.413 -11.156 -3.975 1.00 76.25 C -ATOM 5767 O GLY A 352 -4.277 -11.534 -3.185 1.00 76.54 O -ATOM 5768 H GLY A 352 -2.849 -9.786 -6.731 1.00 0.00 H -ATOM 5769 HA3 GLY A 352 -3.844 -12.325 -5.744 1.00 0.00 H -ATOM 5770 HA2 GLY A 352 -4.633 -10.764 -5.706 1.00 0.00 H -ATOM 5771 N CYS A 353 -2.245 -10.626 -3.564 1.00 77.34 N -ATOM 5772 CA CYS A 353 -1.886 -10.372 -2.165 1.00 78.52 C -ATOM 5773 C CYS A 353 -2.596 -9.102 -1.671 1.00 79.39 C -ATOM 5774 O CYS A 353 -2.802 -8.177 -2.460 1.00 80.21 O -ATOM 5775 CB CYS A 353 -0.366 -10.193 -1.974 1.00 78.11 C -ATOM 5776 SG CYS A 353 0.547 -11.658 -2.535 1.00 78.54 S -ATOM 5777 H CYS A 353 -1.570 -10.323 -4.253 1.00 0.00 H -ATOM 5778 HA CYS A 353 -2.215 -11.219 -1.560 1.00 0.00 H -ATOM 5779 HB3 CYS A 353 -0.131 -10.034 -0.921 1.00 0.00 H -ATOM 5780 HB2 CYS A 353 -0.001 -9.315 -2.504 1.00 0.00 H -ATOM 5781 HG CYS A 353 0.254 -11.520 -3.831 1.00 0.00 H -ATOM 5782 N GLN A 354 -2.929 -9.072 -0.368 1.00 79.36 N -ATOM 5783 CA GLN A 354 -3.560 -7.933 0.306 1.00 78.81 C -ATOM 5784 C GLN A 354 -2.701 -6.658 0.220 1.00 78.03 C -ATOM 5785 O GLN A 354 -1.486 -6.732 0.395 1.00 78.09 O -ATOM 5786 CB GLN A 354 -3.881 -8.317 1.766 1.00 79.05 C -ATOM 5787 CG GLN A 354 -4.611 -7.213 2.563 0.00 78.83 C -ATOM 5788 CD GLN A 354 -5.060 -7.675 3.950 0.00 78.88 C -ATOM 5789 OE1 GLN A 354 -4.370 -8.445 4.614 0.00 78.85 O -ATOM 5790 NE2 GLN A 354 -6.209 -7.178 4.410 0.00 78.86 N -ATOM 5791 H GLN A 354 -2.718 -9.868 0.217 1.00 0.00 H -ATOM 5792 HA GLN A 354 -4.507 -7.747 -0.205 1.00 0.00 H -ATOM 5793 HB3 GLN A 354 -2.959 -8.594 2.282 1.00 0.00 H -ATOM 5794 HB2 GLN A 354 -4.503 -9.214 1.760 1.00 0.00 H -ATOM 5795 HG3 GLN A 354 -5.481 -6.873 1.999 1.00 0.00 H -ATOM 5796 HG2 GLN A 354 -3.966 -6.344 2.699 1.00 0.00 H -ATOM 5797 HE22 GLN A 354 -6.542 -7.444 5.325 1.00 0.00 H -ATOM 5798 HE21 GLN A 354 -6.751 -6.534 3.852 1.00 0.00 H -ATOM 5799 N ILE A 355 -3.369 -5.530 -0.058 1.00 77.08 N -ATOM 5800 CA ILE A 355 -2.781 -4.205 -0.241 1.00 76.17 C -ATOM 5801 C ILE A 355 -2.445 -3.572 1.135 1.00 75.90 C -ATOM 5802 O ILE A 355 -3.379 -3.290 1.889 1.00 75.52 O -ATOM 5803 CB ILE A 355 -3.815 -3.311 -0.997 1.00 75.65 C -ATOM 5804 CG1 ILE A 355 -3.977 -3.791 -2.460 1.00 75.09 C -ATOM 5805 CG2 ILE A 355 -3.515 -1.796 -0.983 1.00 75.18 C -ATOM 5806 CD1 ILE A 355 -5.194 -3.205 -3.194 1.00 72.34 C -ATOM 5807 H ILE A 355 -4.372 -5.572 -0.169 1.00 0.00 H -ATOM 5808 HA ILE A 355 -1.900 -4.307 -0.873 1.00 0.00 H -ATOM 5809 HB ILE A 355 -4.780 -3.441 -0.504 1.00 0.00 H -ATOM 5810 HG13 ILE A 355 -4.052 -4.877 -2.502 1.00 0.00 H -ATOM 5811 HG12 ILE A 355 -3.071 -3.543 -3.012 1.00 0.00 H -ATOM 5812 HG21 ILE A 355 -4.307 -1.256 -1.492 1.00 0.00 H -ATOM 5813 HG22 ILE A 355 -3.466 -1.371 0.018 1.00 0.00 H -ATOM 5814 HG23 ILE A 355 -2.581 -1.572 -1.492 1.00 0.00 H -ATOM 5815 HD11 ILE A 355 -5.551 -3.889 -3.964 1.00 0.00 H -ATOM 5816 HD12 ILE A 355 -6.024 -3.015 -2.513 1.00 0.00 H -ATOM 5817 HD13 ILE A 355 -4.941 -2.264 -3.682 1.00 0.00 H -ATOM 5818 N PRO A 356 -1.143 -3.360 1.455 1.00 75.36 N -ATOM 5819 CA PRO A 356 -0.743 -2.696 2.711 1.00 75.16 C -ATOM 5820 C PRO A 356 -0.819 -1.155 2.665 1.00 74.65 C -ATOM 5821 O PRO A 356 -0.818 -0.528 3.723 1.00 73.77 O -ATOM 5822 CB PRO A 356 0.707 -3.168 2.891 1.00 75.54 C -ATOM 5823 CG PRO A 356 1.244 -3.258 1.470 1.00 75.89 C -ATOM 5824 CD PRO A 356 0.038 -3.754 0.676 1.00 75.20 C -ATOM 5825 HA PRO A 356 -1.346 -3.044 3.552 1.00 0.00 H -ATOM 5826 HB3 PRO A 356 0.713 -4.158 3.350 1.00 0.00 H -ATOM 5827 HB2 PRO A 356 1.310 -2.514 3.523 1.00 0.00 H -ATOM 5828 HG3 PRO A 356 2.119 -3.902 1.375 1.00 0.00 H -ATOM 5829 HG2 PRO A 356 1.529 -2.262 1.125 1.00 0.00 H -ATOM 5830 HD2 PRO A 356 0.034 -3.342 -0.332 1.00 0.00 H -ATOM 5831 HD3 PRO A 356 0.082 -4.838 0.602 1.00 0.00 H -ATOM 5832 N TYR A 357 -0.841 -0.584 1.448 1.00 74.47 N -ATOM 5833 CA TYR A 357 -0.744 0.847 1.160 1.00 73.26 C -ATOM 5834 C TYR A 357 -2.030 1.589 1.587 1.00 73.64 C -ATOM 5835 O TYR A 357 -3.099 1.218 1.097 1.00 73.38 O -ATOM 5836 CB TYR A 357 -0.506 1.012 -0.358 1.00 71.92 C -ATOM 5837 CG TYR A 357 0.674 0.216 -0.891 1.00 67.75 C -ATOM 5838 CD1 TYR A 357 1.991 0.540 -0.502 1.00 63.15 C -ATOM 5839 CD2 TYR A 357 0.452 -0.885 -1.744 1.00 63.04 C -ATOM 5840 CE1 TYR A 357 3.073 -0.247 -0.943 1.00 59.49 C -ATOM 5841 CE2 TYR A 357 1.529 -1.680 -2.170 1.00 63.24 C -ATOM 5842 CZ TYR A 357 2.839 -1.365 -1.770 1.00 59.29 C -ATOM 5843 OH TYR A 357 3.873 -2.147 -2.191 1.00 60.84 O -ATOM 5844 H TYR A 357 -0.840 -1.183 0.635 1.00 0.00 H -ATOM 5845 HA TYR A 357 0.146 1.217 1.665 1.00 0.00 H -ATOM 5846 HB3 TYR A 357 -0.341 2.064 -0.592 1.00 0.00 H -ATOM 5847 HB2 TYR A 357 -1.398 0.718 -0.915 1.00 0.00 H -ATOM 5848 HD1 TYR A 357 2.173 1.384 0.147 1.00 0.00 H -ATOM 5849 HD2 TYR A 357 -0.545 -1.141 -2.064 1.00 0.00 H -ATOM 5850 HE1 TYR A 357 4.078 0.005 -0.640 1.00 0.00 H -ATOM 5851 HE2 TYR A 357 1.347 -2.538 -2.800 1.00 0.00 H -ATOM 5852 HH TYR A 357 3.591 -2.875 -2.751 1.00 0.00 H -ATOM 5853 N PRO A 358 -1.923 2.607 2.477 1.00 75.17 N -ATOM 5854 CA PRO A 358 -3.057 3.474 2.863 1.00 75.97 C -ATOM 5855 C PRO A 358 -3.819 4.128 1.695 1.00 76.89 C -ATOM 5856 O PRO A 358 -3.204 4.549 0.713 1.00 77.79 O -ATOM 5857 CB PRO A 358 -2.411 4.550 3.753 1.00 76.37 C -ATOM 5858 CG PRO A 358 -1.193 3.873 4.347 1.00 76.88 C -ATOM 5859 CD PRO A 358 -0.711 2.986 3.209 1.00 76.15 C -ATOM 5860 HA PRO A 358 -3.737 2.864 3.462 1.00 0.00 H -ATOM 5861 HB3 PRO A 358 -3.090 4.924 4.519 1.00 0.00 H -ATOM 5862 HB2 PRO A 358 -2.087 5.406 3.157 1.00 0.00 H -ATOM 5863 HG3 PRO A 358 -1.502 3.249 5.188 1.00 0.00 H -ATOM 5864 HG2 PRO A 358 -0.435 4.570 4.705 1.00 0.00 H -ATOM 5865 HD2 PRO A 358 -0.049 3.538 2.539 1.00 0.00 H -ATOM 5866 HD3 PRO A 358 -0.167 2.133 3.614 1.00 0.00 H -ATOM 5867 N LYS A 359 -5.147 4.219 1.859 1.00 77.26 N -ATOM 5868 CA LYS A 359 -6.055 4.987 1.004 1.00 78.20 C -ATOM 5869 C LYS A 359 -5.768 6.495 1.131 1.00 78.69 C -ATOM 5870 O LYS A 359 -5.470 6.952 2.238 1.00 78.80 O -ATOM 5871 CB LYS A 359 -7.507 4.675 1.425 1.00 78.63 C -ATOM 5872 CG LYS A 359 -7.883 3.188 1.280 1.00 80.41 C -ATOM 5873 CD LYS A 359 -9.356 2.912 1.613 1.00 83.09 C -ATOM 5874 CE LYS A 359 -9.713 1.426 1.474 1.00 84.24 C -ATOM 5875 NZ LYS A 359 -11.124 1.177 1.809 1.00 85.81 N -ATOM 5876 H LYS A 359 -5.561 3.840 2.698 1.00 0.00 H -ATOM 5877 HA LYS A 359 -5.902 4.681 -0.033 1.00 0.00 H -ATOM 5878 HB3 LYS A 359 -8.191 5.273 0.821 1.00 0.00 H -ATOM 5879 HB2 LYS A 359 -7.669 4.987 2.458 1.00 0.00 H -ATOM 5880 HG3 LYS A 359 -7.256 2.582 1.934 1.00 0.00 H -ATOM 5881 HG2 LYS A 359 -7.669 2.853 0.266 1.00 0.00 H -ATOM 5882 HD3 LYS A 359 -9.992 3.506 0.956 1.00 0.00 H -ATOM 5883 HD2 LYS A 359 -9.565 3.248 2.630 1.00 0.00 H -ATOM 5884 HE3 LYS A 359 -9.086 0.823 2.132 1.00 0.00 H -ATOM 5885 HE2 LYS A 359 -9.529 1.087 0.454 1.00 0.00 H -ATOM 5886 HZ1 LYS A 359 -11.717 1.705 1.184 1.00 0.00 H -ATOM 5887 HZ2 LYS A 359 -11.325 0.192 1.708 1.00 0.00 H -ATOM 5888 HZ3 LYS A 359 -11.302 1.460 2.762 1.00 0.00 H -ATOM 5889 N ARG A 360 -5.853 7.239 0.012 1.00 79.46 N -ATOM 5890 CA ARG A 360 -5.563 8.680 -0.012 1.00 79.85 C -ATOM 5891 C ARG A 360 -6.618 9.484 0.776 1.00 80.84 C -ATOM 5892 O ARG A 360 -7.817 9.250 0.615 1.00 80.93 O -ATOM 5893 CB ARG A 360 -5.371 9.183 -1.464 1.00 79.49 C -ATOM 5894 CG ARG A 360 -6.630 9.170 -2.350 1.00 75.25 C -ATOM 5895 CD ARG A 360 -6.427 9.702 -3.778 1.00 73.06 C -ATOM 5896 NE ARG A 360 -5.691 8.758 -4.632 1.00 66.63 N -ATOM 5897 CZ ARG A 360 -4.370 8.744 -4.876 1.00 61.33 C -ATOM 5898 NH1 ARG A 360 -3.526 9.638 -4.344 1.00 59.08 N -ATOM 5899 NH2 ARG A 360 -3.872 7.811 -5.691 1.00 58.22 N -ATOM 5900 H ARG A 360 -6.148 6.817 -0.858 1.00 0.00 H -ATOM 5901 HA ARG A 360 -4.601 8.812 0.488 1.00 0.00 H -ATOM 5902 HB3 ARG A 360 -4.585 8.597 -1.942 1.00 0.00 H -ATOM 5903 HB2 ARG A 360 -4.995 10.206 -1.422 1.00 0.00 H -ATOM 5904 HG3 ARG A 360 -7.467 9.701 -1.899 1.00 0.00 H -ATOM 5905 HG2 ARG A 360 -6.931 8.125 -2.418 1.00 0.00 H -ATOM 5906 HD3 ARG A 360 -5.853 10.627 -3.755 1.00 0.00 H -ATOM 5907 HD2 ARG A 360 -7.388 9.967 -4.220 1.00 0.00 H -ATOM 5908 HE ARG A 360 -6.249 8.025 -5.049 1.00 0.00 H -ATOM 5909 HH12 ARG A 360 -2.544 9.596 -4.591 1.00 0.00 H -ATOM 5910 HH11 ARG A 360 -3.863 10.360 -3.725 1.00 0.00 H -ATOM 5911 HH22 ARG A 360 -2.883 7.832 -5.917 1.00 0.00 H -ATOM 5912 HH21 ARG A 360 -4.474 7.128 -6.131 1.00 0.00 H -ATOM 5913 N GLU A 361 -6.131 10.398 1.630 1.00 82.63 N -ATOM 5914 CA GLU A 361 -6.949 11.227 2.515 1.00 84.35 C -ATOM 5915 C GLU A 361 -7.563 12.440 1.802 1.00 84.23 C -ATOM 5916 O GLU A 361 -7.067 12.877 0.761 1.00 83.84 O -ATOM 5917 CB GLU A 361 -6.088 11.683 3.718 1.00 85.36 C -ATOM 5918 CG GLU A 361 -5.784 10.578 4.752 1.00 88.43 C -ATOM 5919 CD GLU A 361 -6.990 10.105 5.577 1.00 92.13 C -ATOM 5920 OE1 GLU A 361 -8.100 10.652 5.387 1.00 92.58 O -ATOM 5921 OE2 GLU A 361 -6.770 9.199 6.409 1.00 94.76 O -ATOM 5922 H GLU A 361 -5.133 10.527 1.706 1.00 0.00 H -ATOM 5923 HA GLU A 361 -7.782 10.620 2.871 1.00 0.00 H -ATOM 5924 HB3 GLU A 361 -6.560 12.523 4.232 1.00 0.00 H -ATOM 5925 HB2 GLU A 361 -5.141 12.079 3.347 1.00 0.00 H -ATOM 5926 HG3 GLU A 361 -5.035 10.947 5.454 1.00 0.00 H -ATOM 5927 HG2 GLU A 361 -5.339 9.713 4.258 1.00 0.00 H -ATOM 5928 N PHE A 362 -8.634 12.964 2.416 1.00 84.88 N -ATOM 5929 CA PHE A 362 -9.363 14.141 1.951 1.00 85.38 C -ATOM 5930 C PHE A 362 -8.688 15.449 2.396 1.00 86.26 C -ATOM 5931 O PHE A 362 -8.037 15.494 3.441 1.00 86.46 O -ATOM 5932 CB PHE A 362 -10.812 14.087 2.473 1.00 85.52 C -ATOM 5933 CG PHE A 362 -11.605 12.878 2.014 1.00 85.14 C -ATOM 5934 CD1 PHE A 362 -12.007 12.763 0.668 1.00 81.18 C -ATOM 5935 CD2 PHE A 362 -11.853 11.807 2.899 1.00 85.13 C -ATOM 5936 CE1 PHE A 362 -12.710 11.643 0.249 1.00 81.94 C -ATOM 5937 CE2 PHE A 362 -12.549 10.690 2.456 1.00 85.75 C -ATOM 5938 CZ PHE A 362 -12.986 10.613 1.140 1.00 84.23 C -ATOM 5939 H PHE A 362 -8.961 12.550 3.278 1.00 0.00 H -ATOM 5940 HA PHE A 362 -9.388 14.113 0.861 1.00 0.00 H -ATOM 5941 HB3 PHE A 362 -11.350 14.976 2.138 1.00 0.00 H -ATOM 5942 HB2 PHE A 362 -10.821 14.127 3.564 1.00 0.00 H -ATOM 5943 HD1 PHE A 362 -11.775 13.549 -0.035 1.00 0.00 H -ATOM 5944 HD2 PHE A 362 -11.513 11.854 3.923 1.00 0.00 H -ATOM 5945 HE1 PHE A 362 -13.043 11.571 -0.772 1.00 0.00 H -ATOM 5946 HE2 PHE A 362 -12.751 9.878 3.140 1.00 0.00 H -ATOM 5947 HZ PHE A 362 -13.535 9.745 0.807 1.00 0.00 H -ATOM 5948 N LEU A 363 -8.898 16.493 1.584 1.00 86.95 N -ATOM 5949 CA LEU A 363 -8.433 17.862 1.783 1.00 87.03 C -ATOM 5950 C LEU A 363 -9.649 18.730 2.147 1.00 87.73 C -ATOM 5951 O LEU A 363 -10.697 18.609 1.509 1.00 87.80 O -ATOM 5952 CB LEU A 363 -7.782 18.381 0.475 1.00 86.85 C -ATOM 5953 CG LEU A 363 -6.326 17.921 0.217 1.00 86.01 C -ATOM 5954 CD1 LEU A 363 -6.169 16.395 0.053 1.00 84.28 C -ATOM 5955 CD2 LEU A 363 -5.723 18.678 -0.988 1.00 84.51 C -ATOM 5956 H LEU A 363 -9.443 16.347 0.742 1.00 0.00 H -ATOM 5957 HA LEU A 363 -7.704 17.909 2.595 1.00 0.00 H -ATOM 5958 HB3 LEU A 363 -7.767 19.471 0.518 1.00 0.00 H -ATOM 5959 HB2 LEU A 363 -8.408 18.133 -0.384 1.00 0.00 H -ATOM 5960 HG LEU A 363 -5.741 18.210 1.091 1.00 0.00 H -ATOM 5961 HD11 LEU A 363 -5.418 16.127 -0.690 1.00 0.00 H -ATOM 5962 HD12 LEU A 363 -5.863 15.933 0.992 1.00 0.00 H -ATOM 5963 HD13 LEU A 363 -7.100 15.925 -0.256 1.00 0.00 H -ATOM 5964 HD21 LEU A 363 -4.775 19.143 -0.717 1.00 0.00 H -ATOM 5965 HD22 LEU A 363 -5.534 18.025 -1.840 1.00 0.00 H -ATOM 5966 HD23 LEU A 363 -6.379 19.472 -1.347 1.00 0.00 H -HETATM 5967 N NME A 364A -9.464 19.608 3.145 1.00 0.00 N -HETATM 5968 C NME A 364A -10.487 20.522 3.637 1.00 0.00 C -HETATM 5969 H NME A 364A -8.566 19.641 3.608 1.00 0.00 H -HETATM 5970 H1 NME A 364A -11.446 20.411 3.128 1.00 0.00 H -HETATM 5971 H2 NME A 364A -10.652 20.353 4.701 1.00 0.00 H -HETATM 5972 H3 NME A 364A -10.155 21.552 3.507 1.00 0.00 H -TER 5972 NME A 364 -HETATM 5973 O HOH A 365 19.054 -11.761 -13.705 1.00 61.74 O -HETATM 5974 H1 HOH A 365 18.296 -12.250 -14.145 1.00 0.00 H -HETATM 5975 H2 HOH A 365 19.743 -12.421 -13.407 1.00 0.00 H -HETATM 5976 O HOH A 366 42.786 17.086 -13.763 1.00 67.00 O -HETATM 5977 H1 HOH A 366 42.493 16.641 -12.916 1.00 0.00 H -HETATM 5978 H2 HOH A 366 43.754 16.889 -13.924 1.00 0.00 H -HETATM 5979 O HOH A 367 -10.911 -6.772 -5.563 1.00 62.66 O -HETATM 5980 H1 HOH A 367 -11.396 -7.612 -5.320 1.00 0.00 H -HETATM 5981 H2 HOH A 367 -10.311 -6.503 -4.804 1.00 0.00 H -HETATM 5982 O HOH A 368 33.450 19.774 -12.344 1.00 52.55 O -HETATM 5983 H1 HOH A 368 32.570 19.467 -11.982 1.00 0.00 H -HETATM 5984 H2 HOH A 368 33.472 20.775 -12.355 1.00 0.00 H -HETATM 5985 O HOH A 369 8.589 12.826 -19.702 1.00 47.56 O -HETATM 5986 H1 HOH A 369 9.573 12.988 -19.795 1.00 0.00 H -HETATM 5987 H2 HOH A 369 8.225 12.488 -20.573 1.00 0.00 H -HETATM 5988 O HOH A 370 17.984 5.245 -7.125 1.00 56.31 O -HETATM 5989 H1 HOH A 370 17.193 5.846 -6.994 1.00 0.00 H -HETATM 5990 H2 HOH A 370 17.884 4.440 -6.538 1.00 0.00 H -HETATM 5991 O HOH A 371 -9.388 7.988 -22.549 1.00 51.87 O -HETATM 5992 H1 HOH A 371 -9.211 7.300 -23.257 1.00 0.00 H -HETATM 5993 H2 HOH A 371 -9.761 8.811 -22.980 1.00 0.00 H -HETATM 5994 O HOH A 372 18.950 -5.836 -21.516 1.00 53.33 O -HETATM 5995 H1 HOH A 372 17.979 -5.622 -21.658 1.00 0.00 H -HETATM 5996 H2 HOH A 372 19.025 -6.604 -20.877 1.00 0.00 H -HETATM 5997 O HOH A 373 0.858 -0.860 -26.482 1.00 52.48 O -HETATM 5998 H1 HOH A 373 1.000 0.081 -26.177 1.00 0.00 H -HETATM 5999 H2 HOH A 373 0.899 -1.474 -25.688 1.00 0.00 H -HETATM 6000 O HOH A 374 15.651 13.660 -27.033 1.00 52.88 O -HETATM 6001 H1 HOH A 374 16.077 14.491 -27.395 1.00 0.00 H -HETATM 6002 H2 HOH A 374 15.931 13.531 -26.080 1.00 0.00 H -HETATM 6003 O HOH A 375 -12.565 24.724 -16.408 1.00 65.73 O -HETATM 6004 H1 HOH A 375 -12.221 25.642 -16.609 1.00 0.00 H -HETATM 6005 H2 HOH A 375 -11.955 24.279 -15.750 1.00 0.00 H -HETATM 6006 O HOH A 376 27.904 4.405 -16.059 1.00 41.30 O -HETATM 6007 H1 HOH A 376 27.269 4.080 -16.765 1.00 0.00 H -HETATM 6008 H2 HOH A 376 28.077 5.383 -16.194 1.00 0.00 H -HETATM 6009 O HOH A 377 -30.793 32.831 -35.683 1.00 69.10 O -HETATM 6010 H1 HOH A 377 -30.834 33.071 -34.711 1.00 0.00 H -HETATM 6011 H2 HOH A 377 -30.925 31.845 -35.787 1.00 0.00 H -HETATM 6012 O HOH A 378 15.736 6.647 -29.371 1.00 42.52 O -HETATM 6013 H1 HOH A 378 16.325 7.372 -29.006 1.00 0.00 H -HETATM 6014 H2 HOH A 378 16.215 5.770 -29.309 1.00 0.00 H -HETATM 6015 O HOH A 379 -10.106 1.294 -2.396 1.00 65.77 O -HETATM 6016 H1 HOH A 379 -10.056 2.282 -2.230 1.00 0.00 H -HETATM 6017 H2 HOH A 379 -9.185 0.907 -2.367 1.00 0.00 H -HETATM 6018 O HOH A 380 15.001 22.120 -22.785 1.00 51.11 O -HETATM 6019 H1 HOH A 380 15.871 21.800 -22.406 1.00 0.00 H -HETATM 6020 H2 HOH A 380 14.979 21.944 -23.771 1.00 0.00 H -HETATM 6021 O HOH A 381 8.559 13.906 -24.023 1.00 44.90 O -HETATM 6022 H1 HOH A 381 8.960 13.400 -24.790 1.00 0.00 H -HETATM 6023 H2 HOH A 381 8.197 13.254 -23.352 1.00 0.00 H -HETATM 6024 O HOH A 382 -5.760 -10.758 -8.550 1.00 65.36 O -HETATM 6025 H1 HOH A 382 -5.213 -9.971 -8.252 1.00 0.00 H -HETATM 6026 H2 HOH A 382 -6.664 -10.443 -8.840 1.00 0.00 H -HETATM 6027 O HOH A 383 -21.196 5.702 -6.768 1.00 71.24 O -HETATM 6028 H1 HOH A 383 -20.270 5.343 -6.901 1.00 0.00 H -HETATM 6029 H2 HOH A 383 -21.865 4.978 -6.947 1.00 0.00 H -HETATM 6030 O HOH A 384 8.758 12.021 -6.847 1.00 48.33 O -HETATM 6031 H1 HOH A 384 9.475 11.699 -7.470 1.00 0.00 H -HETATM 6032 H2 HOH A 384 8.722 11.422 -6.047 1.00 0.00 H -HETATM 6033 O HOH A 385 -15.721 21.160 -1.908 1.00 68.62 O -HETATM 6034 H1 HOH A 385 -16.538 21.714 -1.744 1.00 0.00 H -HETATM 6035 H2 HOH A 385 -15.204 21.549 -2.670 1.00 0.00 H -HETATM 6036 O HOH A 386 10.968 -10.022 -30.128 1.00 53.17 O -HETATM 6037 H1 HOH A 386 10.327 -9.756 -29.405 1.00 0.00 H -HETATM 6038 H2 HOH A 386 10.599 -10.806 -30.626 1.00 0.00 H -HETATM 6039 O HOH A 387 21.731 13.035 -29.837 1.00 52.24 O -HETATM 6040 H1 HOH A 387 22.109 12.251 -29.337 1.00 0.00 H -HETATM 6041 H2 HOH A 387 22.079 13.031 -30.774 1.00 0.00 H -HETATM 6042 O HOH A 388 -8.622 8.456 -33.440 1.00 49.57 O -HETATM 6043 H1 HOH A 388 -9.457 8.873 -33.070 1.00 0.00 H -HETATM 6044 H2 HOH A 388 -8.429 7.608 -32.948 1.00 0.00 H -HETATM 6045 O HOH A 389 9.557 14.407 -16.348 1.00 66.08 O -HETATM 6046 H1 HOH A 389 9.113 13.615 -15.925 1.00 0.00 H -HETATM 6047 H2 HOH A 389 9.431 14.368 -17.340 1.00 0.00 H -HETATM 6048 O HOH A 390 9.237 4.525 -27.695 1.00 50.45 O -HETATM 6049 H1 HOH A 390 10.078 5.063 -27.784 1.00 0.00 H -HETATM 6050 H2 HOH A 390 8.490 5.126 -27.404 1.00 0.00 H -HETATM 6051 O HOH A 391 -16.716 7.024 -29.750 1.00 72.77 O -HETATM 6052 H1 HOH A 391 -16.307 7.041 -30.663 1.00 0.00 H -HETATM 6053 H2 HOH A 391 -17.126 6.126 -29.587 1.00 0.00 H -HETATM 6054 O HOH A 392 26.889 9.219 -30.219 1.00 55.48 O -HETATM 6055 H1 HOH A 392 25.988 9.247 -29.778 1.00 0.00 H -HETATM 6056 H2 HOH A 392 26.819 9.608 -31.138 1.00 0.00 H -HETATM 6057 O HOH A 393 0.226 -4.588 -19.810 1.00 52.56 O -HETATM 6058 H1 HOH A 393 0.342 -4.438 -20.796 1.00 0.00 H -HETATM 6059 H2 HOH A 393 -0.205 -3.780 -19.406 1.00 0.00 H -HETATM 6060 O HOH A 394 -9.140 2.264 -7.235 1.00 48.89 O -HETATM 6061 H1 HOH A 394 -9.815 1.871 -6.604 1.00 0.00 H -HETATM 6062 H2 HOH A 394 -9.612 2.823 -7.920 1.00 0.00 H -HETATM 6063 O HOH A 395 13.723 8.595 -9.822 1.00 51.92 O -HETATM 6064 H1 HOH A 395 13.783 7.715 -10.298 1.00 0.00 H -HETATM 6065 H2 HOH A 395 12.957 8.566 -9.173 1.00 0.00 H -HETATM 6066 O HOH A 396 12.188 13.407 -19.092 1.00 42.27 O -HETATM 6067 H1 HOH A 396 12.201 12.622 -19.715 1.00 0.00 H -HETATM 6068 H2 HOH A 396 12.442 13.104 -18.171 1.00 0.00 H -HETATM 6069 O HOH A 397 13.691 -11.628 -12.308 1.00 52.56 O -HETATM 6070 H1 HOH A 397 14.479 -11.654 -12.929 1.00 0.00 H -HETATM 6071 H2 HOH A 397 13.528 -12.546 -11.942 1.00 0.00 H -HETATM 6072 O HOH A 398 18.096 -7.888 -19.625 1.00 47.14 O -HETATM 6073 H1 HOH A 398 17.202 -7.721 -20.049 1.00 0.00 H -HETATM 6074 H2 HOH A 398 18.121 -7.448 -18.727 1.00 0.00 H -HETATM 6075 O HOH A 399 20.273 1.714 -25.029 1.00 53.01 O -HETATM 6076 H1 HOH A 399 20.278 2.151 -25.931 1.00 0.00 H -HETATM 6077 H2 HOH A 399 20.660 2.345 -24.355 1.00 0.00 H -HETATM 6078 O HOH A 400 -8.284 2.379 -19.056 1.00 43.69 O -HETATM 6079 H1 HOH A 400 -7.482 2.950 -19.241 1.00 0.00 H -HETATM 6080 H2 HOH A 400 -8.750 2.175 -19.919 1.00 0.00 H -HETATM 6081 O HOH A 401 -27.098 33.038 -32.606 1.00 57.49 O -HETATM 6082 H1 HOH A 401 -28.092 33.024 -32.715 1.00 0.00 H -HETATM 6083 H2 HOH A 401 -26.862 33.567 -31.788 1.00 0.00 H -HETATM 6084 O HOH A 402 -10.876 0.958 -5.300 1.00 58.53 O -HETATM 6085 H1 HOH A 402 -10.847 1.112 -4.311 1.00 0.00 H -HETATM 6086 H2 HOH A 402 -11.227 0.037 -5.482 1.00 0.00 H -HETATM 6087 O HOH A 403 23.864 4.128 -19.892 1.00 53.23 O -HETATM 6088 H1 HOH A 403 23.235 4.777 -19.459 1.00 0.00 H -HETATM 6089 H2 HOH A 403 23.337 3.369 -20.278 1.00 0.00 H -HETATM 6090 O HOH A 404 23.116 -2.602 -20.654 1.00 57.25 O -HETATM 6091 H1 HOH A 404 22.148 -2.634 -20.400 1.00 0.00 H -HETATM 6092 H2 HOH A 404 23.203 -2.275 -21.595 1.00 0.00 H -HETATM 6093 O HOH A 405 6.393 19.148 -19.318 1.00 57.16 O -HETATM 6094 H1 HOH A 405 6.434 19.468 -18.368 1.00 0.00 H -HETATM 6095 H2 HOH A 405 6.678 18.188 -19.359 1.00 0.00 H -HETATM 6096 O HOH A 406 9.922 -10.007 -23.171 1.00 49.66 O -HETATM 6097 H1 HOH A 406 9.456 -9.142 -23.364 1.00 0.00 H -HETATM 6098 H2 HOH A 406 10.847 -9.818 -22.836 1.00 0.00 H -HETATM 6099 O HOH A 407 -12.881 2.893 -9.143 1.00 65.14 O -HETATM 6100 H1 HOH A 407 -11.984 3.338 -9.145 1.00 0.00 H -HETATM 6101 H2 HOH A 407 -13.596 3.587 -9.045 1.00 0.00 H -HETATM 6102 O HOH A 408 -7.777 4.945 -21.887 1.00 50.14 O -HETATM 6103 H1 HOH A 408 -7.138 4.712 -21.152 1.00 0.00 H -HETATM 6104 H2 HOH A 408 -7.993 5.921 -21.840 1.00 0.00 H -HETATM 6105 O HOH A 409 3.416 -9.001 -9.269 1.00 60.43 O -HETATM 6106 H1 HOH A 409 2.839 -9.329 -10.018 1.00 0.00 H -HETATM 6107 H2 HOH A 409 2.932 -8.283 -8.765 1.00 0.00 H -HETATM 6108 O HOH A 410 6.768 4.045 -30.829 1.00 62.18 O -HETATM 6109 H1 HOH A 410 7.521 3.434 -30.583 1.00 0.00 H -HETATM 6110 H2 HOH A 410 5.902 3.630 -30.546 1.00 0.00 H -HETATM 6111 O HOH A 411 -11.709 14.007 -30.441 1.00 40.17 O -HETATM 6112 H1 HOH A 411 -10.886 13.963 -29.872 1.00 0.00 H -HETATM 6113 H2 HOH A 411 -11.928 13.087 -30.777 1.00 0.00 H -HETATM 6114 O HOH A 412 25.934 3.369 -17.903 1.00 48.67 O -HETATM 6115 H1 HOH A 412 25.298 3.623 -18.635 1.00 0.00 H -HETATM 6116 H2 HOH A 412 25.921 2.375 -17.781 1.00 0.00 H -HETATM 6117 O HOH A 413 17.500 13.181 -14.486 1.00 39.88 O -HETATM 6118 H1 HOH A 413 16.801 13.122 -13.772 1.00 0.00 H -HETATM 6119 H2 HOH A 413 17.208 13.835 -15.187 1.00 0.00 H -HETATM 6120 O HOH A 414 -2.889 6.255 -1.720 1.00 77.35 O -HETATM 6121 H1 HOH A 414 -3.689 6.168 -2.317 1.00 0.00 H -HETATM 6122 H2 HOH A 414 -3.114 5.900 -0.810 1.00 0.00 H -HETATM 6123 O HOH A 415 25.170 7.545 -24.347 1.00 53.33 O -HETATM 6124 H1 HOH A 415 25.847 7.710 -25.066 1.00 0.00 H -HETATM 6125 H2 HOH A 415 25.596 7.042 -23.594 1.00 0.00 H -HETATM 6126 O HOH A 416 -31.623 16.765 -17.251 1.00 61.25 O -HETATM 6127 H1 HOH A 416 -32.197 17.505 -17.605 1.00 0.00 H -HETATM 6128 H2 HOH A 416 -31.024 16.432 -17.980 1.00 0.00 H -HETATM 6129 O HOH A 417 14.398 6.177 -26.669 1.00 49.80 O -HETATM 6130 H1 HOH A 417 14.984 6.218 -27.480 1.00 0.00 H -HETATM 6131 H2 HOH A 417 14.481 5.273 -26.244 1.00 0.00 H -HETATM 6132 O HOH A 418 -28.522 18.877 -23.488 1.00 54.36 O -HETATM 6133 H1 HOH A 418 -29.043 19.546 -22.956 1.00 0.00 H -HETATM 6134 H2 HOH A 418 -28.869 17.958 -23.299 1.00 0.00 H -HETATM 6135 O HOH A 419 -22.218 20.895 -15.003 1.00 52.64 O -HETATM 6136 H1 HOH A 419 -21.266 21.061 -15.261 1.00 0.00 H -HETATM 6137 H2 HOH A 419 -22.457 21.476 -14.223 1.00 0.00 H -HETATM 6138 O HOH A 420 24.920 11.498 -30.916 1.00 57.96 O -HETATM 6139 H1 HOH A 420 24.352 10.912 -30.333 1.00 0.00 H -HETATM 6140 H2 HOH A 420 24.378 11.822 -31.694 1.00 0.00 H -HETATM 6141 O HOH A 421 -9.492 3.817 -16.497 1.00 58.33 O -HETATM 6142 H1 HOH A 421 -9.457 3.322 -17.366 1.00 0.00 H -HETATM 6143 H2 HOH A 421 -10.308 3.540 -15.988 1.00 0.00 H -HETATM 6144 O HOH A 422 15.472 21.505 -18.434 1.00 70.27 O -HETATM 6145 H1 HOH A 422 14.888 21.794 -19.196 1.00 0.00 H -HETATM 6146 H2 HOH A 422 16.373 21.933 -18.527 1.00 0.00 H -HETATM 6147 O HOH A 423 -10.325 -1.741 -9.542 1.00 54.05 O -HETATM 6148 H1 HOH A 423 -11.047 -1.046 -9.547 1.00 0.00 H -HETATM 6149 H2 HOH A 423 -9.808 -1.678 -8.686 1.00 0.00 H -HETATM 6150 O HOH A 424 15.522 10.712 -10.341 1.00 42.05 O -HETATM 6151 H1 HOH A 424 14.804 10.024 -10.201 1.00 0.00 H -HETATM 6152 H2 HOH A 424 15.325 11.236 -11.172 1.00 0.00 H -HETATM 6153 O HOH A 425 -12.680 0.582 -13.228 1.00 65.69 O -HETATM 6154 H1 HOH A 425 -13.042 1.373 -13.728 1.00 0.00 H -HETATM 6155 H2 HOH A 425 -11.859 0.248 -13.698 1.00 0.00 H -HETATM 6156 O HOH A 426 -26.190 15.955 -21.052 1.00 53.40 O -HETATM 6157 H1 HOH A 426 -26.113 15.052 -20.623 1.00 0.00 H -HETATM 6158 H2 HOH A 426 -26.594 15.855 -21.962 1.00 0.00 H -HETATM 6159 O HOH A 427 14.872 18.132 -29.111 1.00 61.44 O -HETATM 6160 H1 HOH A 427 15.578 17.449 -28.915 1.00 0.00 H -HETATM 6161 H2 HOH A 427 14.077 17.965 -28.526 1.00 0.00 H -HETATM 6162 O HOH A 428 19.235 21.864 -9.533 1.00 64.92 O -HETATM 6163 H1 HOH A 428 19.539 22.492 -8.812 1.00 0.00 H -HETATM 6164 H2 HOH A 428 18.744 21.100 -9.115 1.00 0.00 H -HETATM 6165 O HOH A 429 16.843 -9.551 -13.027 1.00 46.35 O -HETATM 6166 H1 HOH A 429 16.403 -10.290 -13.542 1.00 0.00 H -HETATM 6167 H2 HOH A 429 17.549 -9.938 -12.433 1.00 0.00 H -HETATM 6168 O HOH A 430 16.061 -5.221 -24.845 1.00 73.04 O -HETATM 6169 H1 HOH A 430 16.088 -5.295 -23.845 1.00 0.00 H -HETATM 6170 H2 HOH A 430 15.123 -5.034 -25.140 1.00 0.00 H -HETATM 6171 O HOH A 431 10.421 11.589 -31.047 1.00 52.78 O -HETATM 6172 H1 HOH A 431 11.311 11.145 -30.927 1.00 0.00 H -HETATM 6173 H2 HOH A 431 10.490 12.285 -31.761 1.00 0.00 H -HETATM 6174 O HOH A 432 11.613 16.047 -13.318 1.00 48.38 O -HETATM 6175 H1 HOH A 432 11.128 16.753 -12.801 1.00 0.00 H -HETATM 6176 H2 HOH A 432 11.038 15.737 -14.076 1.00 0.00 H -HETATM 6177 O HOH A 433 12.876 10.013 -29.885 1.00 48.58 O -HETATM 6178 H1 HOH A 433 12.776 9.035 -30.079 1.00 0.00 H -HETATM 6179 H2 HOH A 433 13.846 10.255 -29.896 1.00 0.00 H -HETATM 6180 O HOH A 434 1.969 15.029 -28.126 1.00 60.45 O -HETATM 6181 H1 HOH A 434 1.010 14.907 -27.869 1.00 0.00 H -HETATM 6182 H2 HOH A 434 2.108 14.697 -29.060 1.00 0.00 H -HETATM 6183 O HOH A 435 6.364 12.490 -8.679 1.00 39.38 O -HETATM 6184 H1 HOH A 435 5.973 13.385 -8.454 1.00 0.00 H -HETATM 6185 H2 HOH A 435 7.173 12.329 -8.110 1.00 0.00 H -HETATM 6186 O HOH A 436 25.279 6.333 -21.455 1.00 55.28 O -HETATM 6187 H1 HOH A 436 24.877 5.518 -21.034 1.00 0.00 H -HETATM 6188 H2 HOH A 436 26.216 6.449 -21.122 1.00 0.00 H -HETATM 6189 O HOH A 437 -0.758 4.258 -2.270 1.00 54.31 O -HETATM 6190 H1 HOH A 437 -1.351 5.044 -2.083 1.00 0.00 H -HETATM 6191 H2 HOH A 437 0.020 4.273 -1.642 1.00 0.00 H -HETATM 6192 O HOH A 438 0.099 11.407 -6.768 1.00 60.80 O -HETATM 6193 H1 HOH A 438 -0.277 10.560 -6.387 1.00 0.00 H -HETATM 6194 H2 HOH A 438 0.140 11.332 -7.765 1.00 0.00 H -HETATM 6195 O HOH A 439 -24.273 25.453 -15.211 1.00 66.57 O -HETATM 6196 H1 HOH A 439 -24.630 24.664 -15.713 1.00 0.00 H -HETATM 6197 H2 HOH A 439 -23.549 25.151 -14.588 1.00 0.00 H -HETATM 6198 O HOH A 440 -9.584 2.536 -21.768 1.00 69.98 O -HETATM 6199 H1 HOH A 440 -9.024 3.356 -21.901 1.00 0.00 H -HETATM 6200 H2 HOH A 440 -10.541 2.805 -21.651 1.00 0.00 H -HETATM 6201 O HOH A 441 -24.806 23.081 -17.185 1.00 57.40 O -HETATM 6202 H1 HOH A 441 -25.396 22.479 -16.644 1.00 0.00 H -HETATM 6203 H2 HOH A 441 -23.997 22.572 -17.480 1.00 0.00 H -HETATM 6204 O HOH A 442 -21.461 17.791 -4.441 1.00 66.69 O -HETATM 6205 H1 HOH A 442 -21.892 18.391 -3.766 1.00 0.00 H -HETATM 6206 H2 HOH A 442 -21.870 17.949 -5.340 1.00 0.00 H -HETATM 6207 O HOH A 443 13.457 22.727 -20.327 1.00 53.49 O -HETATM 6208 H1 HOH A 443 13.922 22.562 -21.200 1.00 0.00 H -HETATM 6209 H2 HOH A 443 12.629 23.266 -20.490 1.00 0.00 H -HETATM 6210 O HOH A 444 11.688 6.115 -27.846 1.00 49.53 O -HETATM 6211 H1 HOH A 444 12.505 6.182 -27.269 1.00 0.00 H -HETATM 6212 H2 HOH A 444 11.905 6.450 -28.765 1.00 0.00 H -HETATM 6213 O HOH A 445 5.245 15.104 -7.790 1.00 55.85 O -HETATM 6214 H1 HOH A 445 5.751 15.523 -7.035 1.00 0.00 H -HETATM 6215 H2 HOH A 445 4.268 15.110 -7.578 1.00 0.00 H -HETATM 6216 O HOH A 446 -12.650 0.096 -10.207 1.00 69.32 O -HETATM 6217 H1 HOH A 446 -12.800 0.977 -9.754 1.00 0.00 H -HETATM 6218 H2 HOH A 446 -12.708 0.220 -11.200 1.00 0.00 H -HETATM 6219 O HOH A 447 17.026 16.109 -28.304 1.00 58.53 O -HETATM 6220 H1 HOH A 447 17.737 16.568 -27.770 1.00 0.00 H -HETATM 6221 H2 HOH A 447 17.437 15.700 -29.120 1.00 0.00 H -HETATM 6222 O HOH A 448 12.806 7.027 -30.459 1.00 55.19 O -HETATM 6223 H1 HOH A 448 13.762 6.836 -30.223 1.00 0.00 H -HETATM 6224 H2 HOH A 448 12.565 6.530 -31.293 1.00 0.00 H -END diff --git a/atm/cdk8/002_ffengine/eric.chen20221010T103445_2.log b/atm/cdk8/002_ffengine/eric.chen20221010T103445_2.log deleted file mode 100644 index 7326774..0000000 --- a/atm/cdk8/002_ffengine/eric.chen20221010T103445_2.log +++ /dev/null @@ -1,846 +0,0 @@ -Loading ffengine_py39 conda environment. -Using account kras from commandline argument, this will override account options in the config file if they exist. -Using partition project-cpu from config file slurm_parameter['default'] -Submitting ffengine_master.py to SLURM with 'srun' (--wait option used); output is appended to eric.chen20221010T103445_2.log. -Submission command: -srun -u -n 1 -c 2 -N 1 --account kras -p project-cpu -q maxjobs --time 7-00:00:00 /software_common/FFEngine/releases/v1.2.3/ffengine/workflow/ffengine_master.py -i ffengine_config.yaml 2>&1 | tee -a eric.chen20221010T103445_2.log -WARNING:root:User options not found, using defaults -WARNING:root:User options not found, using defaults -10-10-2022 10:35:33: Running ffengine master on host stxcompute009 -10-10-2022 10:35:33: Versions: -10-10-2022 10:35:33: ffengine: v1.2.3-0-g32fb0fb8-dirty - -10-10-2022 10:35:33: Ligand to be parameterized: 16 -10-10-2022 10:35:33: Ligand to be parameterized: 24 -10-10-2022 10:35:33: Ligand to be parameterized: 37 -10-10-2022 10:35:33: Ligand to be parameterized: 40 -10-10-2022 10:35:33: Ligand to be parameterized: 30 -10-10-2022 10:35:33: Ligand to be parameterized: 29 -10-10-2022 10:35:33: Ligand to be parameterized: 23 -10-10-2022 10:35:33: Ligand to be parameterized: 15 -10-10-2022 10:35:33: Ligand to be parameterized: 27 -10-10-2022 10:35:33: Ligand to be parameterized: 43 -10-10-2022 10:35:33: Ligand to be parameterized: 34 -10-10-2022 10:35:33: Ligand to be parameterized: 39 -10-10-2022 10:35:33: Ligand to be parameterized: 33 -10-10-2022 10:35:33: Ligand to be parameterized: 44 -10-10-2022 10:35:33: Ligand to be parameterized: 20 -10-10-2022 10:35:33: Ligand to be parameterized: 18 -10-10-2022 10:35:33: Ligand to be parameterized: 22 -10-10-2022 10:35:33: Ligand to be parameterized: 28 -10-10-2022 10:35:33: Ligand to be parameterized: 31 -10-10-2022 10:35:33: Ligand to be parameterized: 41 -10-10-2022 10:35:33: Ligand to be parameterized: 36 -10-10-2022 10:35:33: Ligand to be parameterized: 17 -10-10-2022 10:35:34: Ligand to be parameterized: 25 -10-10-2022 10:35:34: Ligand to be parameterized: 21 -10-10-2022 10:35:34: Ligand to be parameterized: 19 -10-10-2022 10:35:34: Ligand to be parameterized: 13 -10-10-2022 10:35:34: Ligand to be parameterized: 45 -10-10-2022 10:35:34: Ligand to be parameterized: 32 -10-10-2022 10:35:34: Ligand to be parameterized: 38 -10-10-2022 10:35:34: Ligand to be parameterized: 35 -10-10-2022 10:35:34: Ligand to be parameterized: 42 -10-10-2022 10:35:34: Ligand to be parameterized: 14 -10-10-2022 10:35:34: Ligand to be parameterized: 26 -10-10-2022 10:35:34: Using charge fitter(s) {'bci', 'xtb'} - -Mon Oct 10 10:35:39 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-16.out --job-name=frag-16 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/16/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:39: Submitting task: frag_16 -Mon Oct 10 10:35:39 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-24.out --job-name=frag-24 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/24/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:39: Submitting task: frag_24 -Mon Oct 10 10:35:40 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-37.out --job-name=frag-37 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/37/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:40: Submitting task: frag_37 -Mon Oct 10 10:35:40 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-40.out --job-name=frag-40 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/40/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:40: Submitting task: frag_40 -Mon Oct 10 10:35:40 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-30.out --job-name=frag-30 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/30/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:40: Submitting task: frag_30 -Mon Oct 10 10:35:41 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-29.out --job-name=frag-29 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/29/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:41: Submitting task: frag_29 -Mon Oct 10 10:35:41 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-23.out --job-name=frag-23 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/23/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:41: Submitting task: frag_23 -Mon Oct 10 10:35:41 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-15.out --job-name=frag-15 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/15/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:41: Submitting task: frag_15 -Mon Oct 10 10:35:42 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-27.out --job-name=frag-27 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/27/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:42: Submitting task: frag_27 -Mon Oct 10 10:35:42 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-43.out --job-name=frag-43 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/43/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:42: Submitting task: frag_43 -Mon Oct 10 10:35:42 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-34.out --job-name=frag-34 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/34/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:42: Submitting task: frag_34 -Mon Oct 10 10:35:43 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-39.out --job-name=frag-39 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/39/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:43: Submitting task: frag_39 -Mon Oct 10 10:35:43 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-33.out --job-name=frag-33 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/33/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:43: Submitting task: frag_33 -Mon Oct 10 10:35:43 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-44.out --job-name=frag-44 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/44/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:44: Submitting task: frag_44 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_16, SLURM ID: 5042489 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_24, SLURM ID: 5042490 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_37, SLURM ID: 5042491 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_40, SLURM ID: 5042492 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_30, SLURM ID: 5042493 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_29, SLURM ID: 5042494 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_23, SLURM ID: 5042495 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_15, SLURM ID: 5042496 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_27, SLURM ID: 5042497 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_43, SLURM ID: 5042498 -Mon Oct 10 10:35:44 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-20.out --job-name=frag-20 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/20/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:44: Submitting task: frag_20 -Mon Oct 10 10:35:44 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-18.out --job-name=frag-18 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/18/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:44: Submitting task: frag_18 -Mon Oct 10 10:35:44 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-22.out --job-name=frag-22 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/22/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:45: Submitting task: frag_22 -Mon Oct 10 10:35:45 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-28.out --job-name=frag-28 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/28/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:45: Submitting task: frag_28 -Mon Oct 10 10:35:45 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-31.out --job-name=frag-31 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/31/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:45: Submitting task: frag_31 -Mon Oct 10 10:35:45 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-41.out --job-name=frag-41 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/41/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:46: Submitting task: frag_41 -Mon Oct 10 10:35:46 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-36.out --job-name=frag-36 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/36/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:46: Submitting task: frag_36 -Mon Oct 10 10:35:46 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-17.out --job-name=frag-17 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/17/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:46: Submitting task: frag_17 -Mon Oct 10 10:35:47 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-25.out --job-name=frag-25 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/25/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:47: Submitting task: frag_25 -Mon Oct 10 10:35:47 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-21.out --job-name=frag-21 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/21/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:47: Submitting task: frag_21 -Mon Oct 10 10:35:47 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-19.out --job-name=frag-19 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/19/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:47: Submitting task: frag_19 -Mon Oct 10 10:35:48 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-13.out --job-name=frag-13 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/13/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:48: Submitting task: frag_13 -Mon Oct 10 10:35:48 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-45.out --job-name=frag-45 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/45/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:48: Submitting task: frag_45 -Mon Oct 10 10:35:48 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-32.out --job-name=frag-32 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/32/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:48: Submitting task: frag_32 -Mon Oct 10 10:35:49 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-38.out --job-name=frag-38 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/38/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:49: Submitting task: frag_38 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_16, SLURM ID: 5042489 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_24, SLURM ID: 5042490 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_29, SLURM ID: 5042494 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_23, SLURM ID: 5042495 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_15, SLURM ID: 5042496 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_27, SLURM ID: 5042497 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_43, SLURM ID: 5042498 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_34, SLURM ID: 5042501 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_39, SLURM ID: 5042502 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_33, SLURM ID: 5042503 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_44, SLURM ID: 5042504 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_20, SLURM ID: 5042505 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_18, SLURM ID: 5042506 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_22, SLURM ID: 5042507 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_28, SLURM ID: 5042508 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_31, SLURM ID: 5042509 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_41, SLURM ID: 5042510 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_36, SLURM ID: 5042511 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_17, SLURM ID: 5042512 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_25, SLURM ID: 5042513 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_21, SLURM ID: 5042514 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_19, SLURM ID: 5042515 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_13, SLURM ID: 5042516 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_45, SLURM ID: 5042517 -Mon Oct 10 10:35:49 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-35.out --job-name=frag-35 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/35/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:49: Submitting task: frag_35 -Mon Oct 10 10:35:49 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-42.out --job-name=frag-42 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/42/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:49: Submitting task: frag_42 -Mon Oct 10 10:35:50 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-14.out --job-name=frag-14 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/14/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:50: Submitting task: frag_14 -Mon Oct 10 10:35:50 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-26.out --job-name=frag-26 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/26/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -10-10-2022 10:35:50: Submitting task: frag_26 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_28, SLURM ID: 5042508 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_31, SLURM ID: 5042509 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_41, SLURM ID: 5042510 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_36, SLURM ID: 5042511 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_17, SLURM ID: 5042512 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_25, SLURM ID: 5042513 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_21, SLURM ID: 5042514 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_19, SLURM ID: 5042515 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_13, SLURM ID: 5042516 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_45, SLURM ID: 5042517 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_32, SLURM ID: 5042518 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_38, SLURM ID: 5042519 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_42, SLURM ID: 5042521 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_14, SLURM ID: 5042522 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_26, SLURM ID: 5042523 -10-10-2022 10:35:59: COMPLETED: Fragmentation - frag_37, SLURM ID: 5042491 -10-10-2022 10:35:59: COMPLETED: Fragmentation - frag_40, SLURM ID: 5042492 -10-10-2022 10:35:59: COMPLETED: Fragmentation - frag_30, SLURM ID: 5042493 -10-10-2022 10:35:59: COMPLETED: Fragmentation - frag_35, SLURM ID: 5042520 -Mon Oct 10 10:36:04 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/mole_frags/mole-frags-%A.out --job-name=mole_frag_mapping --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/mole_frag.py --inchi_key_list_json "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/2_mole_frags/inchi_key_list.json" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/2_mole_frags" --default_vs_setting_id "1655387980600412562" --default_job_setting_map "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --use_db --mole_frag_map_json "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/1_frag/mole_frag_map.json"]. -10-10-2022 10:36:04: Submitting task: mole_frag_mapping -10-10-2022 10:36:09: RUNNING: MoleFrags - mole_frag_mapping, SLURM ID: 5042524 -10-10-2022 10:36:14: COMPLETED: MoleFrags - mole_frag_mapping, SLURM ID: 5042524 -Mon Oct 10 10:36:19 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c.out --job-name=qmin_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "44" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/44/ligand.sdf"]. -10-10-2022 10:36:19: Submitting task: qmin_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -Mon Oct 10 10:36:19 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7.out --job-name=qmin_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "16" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/16/ligand.sdf"]. -10-10-2022 10:36:19: Submitting task: qmin_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -Mon Oct 10 10:36:20 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302.out --job-name=qmin_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key 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--job-name=qmin_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "19" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/19/ligand.sdf"]. -10-10-2022 10:36:20: Submitting task: qmin_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -Mon Oct 10 10:36:21 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990.out --job-name=qmin_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key 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"/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "43" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/43/ligand.sdf"]. -10-10-2022 10:36:21: Submitting task: qmin_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -Mon Oct 10 10:36:21 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02.out 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/software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "33" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/33/ligand.sdf"]. -10-10-2022 10:36:26: Submitting task: qmin_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -Mon Oct 10 10:36:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7.out --job-name=qmin_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "35" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/35/ligand.sdf"]. -10-10-2022 10:36:26: Submitting task: qmin_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -Mon Oct 10 10:36:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac.out --job-name=qmin_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "41" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/41/ligand.sdf"]. -10-10-2022 10:36:26: Submitting task: qmin_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -Mon Oct 10 10:36:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412.out --job-name=qmin_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "15" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/15/ligand.sdf"]. -10-10-2022 10:36:27: Submitting task: qmin_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -Mon Oct 10 10:36:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286.out --job-name=qmin_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "17" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/17/ligand.sdf"]. -10-10-2022 10:36:27: Submitting task: qmin_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -Mon Oct 10 10:36:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79.out --job-name=qmin_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "24" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/24/ligand.sdf"]. -10-10-2022 10:36:27: Submitting task: qmin_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -Mon Oct 10 10:36:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049.out --job-name=qmin_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "22" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/22/ligand.sdf"]. -10-10-2022 10:36:28: Submitting task: qmin_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -Mon Oct 10 10:36:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f.out --job-name=qmin_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "37" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/37/ligand.sdf"]. -10-10-2022 10:36:28: Submitting task: qmin_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -Mon Oct 10 10:36:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54.out --job-name=qmin_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "28" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/28/ligand.sdf"]. -10-10-2022 10:36:28: Submitting task: qmin_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -Mon Oct 10 10:36:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077.out --job-name=qmin_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "14" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/14/ligand.sdf"]. -10-10-2022 10:36:29: Submitting task: qmin_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -Mon Oct 10 10:36:29 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03.out --job-name=qmin_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "40" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/40/ligand.sdf"]. -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042535 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042536 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042537 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042538 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042539 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042540 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042541 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042542 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042543 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042544 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042545 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042546 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042547 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042548 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042549 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042550 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042551 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042552 -10-10-2022 10:36:29: Submitting task: qmin_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -Mon Oct 10 10:36:29 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3.out --job-name=qmin_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "38" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/38/ligand.sdf"]. -10-10-2022 10:36:29: Submitting task: qmin_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -Mon Oct 10 10:36:30 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1.out --job-name=qmin_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "13" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/13/ligand.sdf"]. -10-10-2022 10:36:30: Submitting task: qmin_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -Mon Oct 10 10:36:30 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a.out --job-name=qmin_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "39" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/39/ligand.sdf"]. -10-10-2022 10:36:30: Submitting task: qmin_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042533 -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042534 -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042535 -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042536 -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042537 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042553 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042554 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042555 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042556 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042557 -Mon Oct 10 10:36:39 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c.out --job-name=chg_frag_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "44" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c_frag" --qm_setting "{}" --mole_inchi_key "ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c"]. -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042527 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042528 -10-10-2022 10:36:39: Submitting task: chg_frag_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042529 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042532 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042538 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042539 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042540 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042541 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042542 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042549 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042553 -Mon Oct 10 10:36:39 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242.out --job-name=esp_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "25" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/25/ligand.sdf"]. -10-10-2022 10:36:39: Submitting task: esp_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -Mon Oct 10 10:36:40 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7.out --job-name=chg_frag_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "16" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7_frag" --qm_setting "{}" --mole_inchi_key "JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7"]. -10-10-2022 10:36:40: Submitting task: chg_frag_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -Mon Oct 10 10:36:40 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28.out --job-name=esp_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "20" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/20/ligand.sdf"]. -10-10-2022 10:36:40: Submitting task: esp_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -Mon Oct 10 10:36:40 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302.out --job-name=chg_frag_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "42" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302_frag" --qm_setting "{}" --mole_inchi_key "GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302"]. -10-10-2022 10:36:40: Submitting task: chg_frag_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -Mon Oct 10 10:36:41 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db.out --job-name=esp_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "21" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/21/ligand.sdf"]. -10-10-2022 10:36:41: Submitting task: esp_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -Mon Oct 10 10:36:41 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2.out --job-name=chg_frag_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "26" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2_frag" --qm_setting "{}" --mole_inchi_key "DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2"]. -10-10-2022 10:36:41: Submitting task: chg_frag_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -Mon Oct 10 10:36:41 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd.out --job-name=esp_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "34" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/34/ligand.sdf"]. -10-10-2022 10:36:42: Submitting task: esp_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -Mon Oct 10 10:36:42 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129.out --job-name=chg_frag_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "19" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129_frag" --qm_setting "{}" --mole_inchi_key "OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129"]. -10-10-2022 10:36:42: Submitting task: chg_frag_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -Mon Oct 10 10:36:42 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d.out --job-name=esp_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "18" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/18/ligand.sdf"]. -10-10-2022 10:36:42: Submitting task: esp_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -Mon Oct 10 10:36:42 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990.out --job-name=chg_frag_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "27" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990_frag" --qm_setting "{}" --mole_inchi_key "CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990"]. -10-10-2022 10:36:43: Submitting task: chg_frag_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -Mon Oct 10 10:36:43 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302.out --job-name=esp_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "42" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/42/ligand.sdf"]. -10-10-2022 10:36:43: Submitting task: esp_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -Mon Oct 10 10:36:43 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d.out --job-name=chg_frag_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "43" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d_frag" --qm_setting "{}" --mole_inchi_key "LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d"]. -10-10-2022 10:36:43: Submitting task: chg_frag_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -Mon Oct 10 10:36:43 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2.out --job-name=esp_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "26" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/26/ligand.sdf"]. -10-10-2022 10:36:44: Submitting task: esp_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -Mon Oct 10 10:36:44 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02.out --job-name=chg_frag_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "36" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02_frag" --qm_setting "{}" --mole_inchi_key "IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02"]. -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: ZGPVOHOOXZLRKY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042558 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042559 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: JMTPOBLXKZZYCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042560 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042561 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: GPXUGZJCRBUYGZ-INIZCTEOSA-N, Parent Molecules: [], SLURM ID: 5042562 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042563 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: DALLTCCRBXGGIY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042564 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042565 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: OHNXBYACIOVGBQ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042566 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042567 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: CISPMBXZQNYLKC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042568 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042569 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: LJDCQQGXLNPEAO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042570 -10-10-2022 10:36:44: Submitting task: chg_frag_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -Mon Oct 10 10:36:44 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129.out --job-name=esp_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "19" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/19/ligand.sdf"]. -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042530 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042531 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042546 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042547 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042548 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042550 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042551 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042552 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042554 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042555 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042556 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042557 -10-10-2022 10:36:44: Submitting task: esp_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -Mon Oct 10 10:36:44 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242.out --job-name=chg_frag_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "25" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242_frag" --qm_setting "{}" --mole_inchi_key "DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242"]. -10-10-2022 10:36:45: Submitting task: chg_frag_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -Mon Oct 10 10:36:45 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02.out --job-name=esp_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "36" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/36/ligand.sdf"]. -10-10-2022 10:36:45: Submitting task: esp_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -Mon Oct 10 10:36:45 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28.out --job-name=chg_frag_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "20" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28_frag" --qm_setting "{}" --mole_inchi_key "MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28"]. -10-10-2022 10:36:45: Submitting task: chg_frag_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -Mon Oct 10 10:36:46 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae.out --job-name=esp_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "29" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/29/ligand.sdf"]. -10-10-2022 10:36:46: Submitting task: esp_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -Mon Oct 10 10:36:46 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db.out --job-name=chg_frag_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "21" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db_frag" --qm_setting "{}" --mole_inchi_key "LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db"]. -10-10-2022 10:36:46: Submitting task: chg_frag_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -Mon Oct 10 10:36:46 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e.out --job-name=esp_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "23" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/23/ligand.sdf"]. -10-10-2022 10:36:46: Submitting task: esp_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -Mon Oct 10 10:36:47 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd.out --job-name=chg_frag_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "34" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd_frag" --qm_setting "{}" --mole_inchi_key "APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd"]. -10-10-2022 10:36:47: Submitting task: chg_frag_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -Mon Oct 10 10:36:47 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f.out --job-name=esp_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "31" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/31/ligand.sdf"]. -10-10-2022 10:36:47: Submitting task: esp_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -Mon Oct 10 10:36:47 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d.out --job-name=chg_frag_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "18" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d_frag" --qm_setting "{}" --mole_inchi_key "ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d"]. -10-10-2022 10:36:48: Submitting task: chg_frag_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -Mon Oct 10 10:36:48 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52.out --job-name=esp_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "45" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/45/ligand.sdf"]. -10-10-2022 10:36:48: Submitting task: esp_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -Mon Oct 10 10:36:48 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae.out --job-name=chg_frag_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "29" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae_frag" --qm_setting "{}" --mole_inchi_key "WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae"]. -10-10-2022 10:36:48: Submitting task: chg_frag_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -Mon Oct 10 10:36:48 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd.out --job-name=esp_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "30" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/30/ligand.sdf"]. -10-10-2022 10:36:49: Submitting task: esp_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -Mon Oct 10 10:36:49 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e.out --job-name=chg_frag_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "23" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e_frag" --qm_setting "{}" --mole_inchi_key "UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e"]. -10-10-2022 10:36:49: COMPLETED: ConformationEsp - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042559 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: ZGPVOHOOXZLRKY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042558 -10-10-2022 10:36:49: COMPLETED: ConformationEsp - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042561 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: JMTPOBLXKZZYCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042560 -10-10-2022 10:36:49: RUNNING: ConformationEsp - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042571 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: GPXUGZJCRBUYGZ-INIZCTEOSA-N, Parent Molecules: [], SLURM ID: 5042562 -10-10-2022 10:36:49: RUNNING: ConformationEsp - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042573 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: DALLTCCRBXGGIY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042564 -10-10-2022 10:36:49: RUNNING: ConformationEsp - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042575 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: OHNXBYACIOVGBQ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042566 -10-10-2022 10:36:49: RUNNING: ConformationEsp - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042577 -10-10-2022 10:36:49: Submitting task: chg_frag_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: CISPMBXZQNYLKC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042568 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: LJDCQQGXLNPEAO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042570 -10-10-2022 10:36:49: RUNNING: ChargeFitting - Fragment: IIIQUEYXCDAEGD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042572 -10-10-2022 10:36:49: RUNNING: ChargeFitting - Fragment: DDMBDFURJHEOSG-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042574 -10-10-2022 10:36:49: RUNNING: ChargeFitting - Fragment: MJZXLJIFSOYQOU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042576 -10-10-2022 10:36:49: RUNNING: ChargeFitting - Fragment: LZRZCEHXAQZTIA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042578 -Mon Oct 10 10:36:49 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79.out --job-name=esp_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "24" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/24/ligand.sdf"]. -10-10-2022 10:36:49: Submitting task: esp_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042525 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042526 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042543 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042544 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042545 -Mon Oct 10 10:36:49 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f.out --job-name=chg_frag_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "31" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f_frag" --qm_setting "{}" --mole_inchi_key "MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f"]. -10-10-2022 10:36:50: Submitting task: chg_frag_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -Mon Oct 10 10:36:50 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077.out --job-name=esp_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "14" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/14/ligand.sdf"]. -10-10-2022 10:36:50: Submitting task: esp_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -Mon Oct 10 10:36:50 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52.out --job-name=chg_frag_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "45" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52_frag" --qm_setting "{}" --mole_inchi_key "WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52"]. -10-10-2022 10:36:50: Submitting task: chg_frag_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -Mon Oct 10 10:36:50 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990.out --job-name=esp_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "27" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/27/ligand.sdf"]. -10-10-2022 10:36:51: Submitting task: esp_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -Mon Oct 10 10:36:51 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd.out --job-name=chg_frag_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "30" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd_frag" --qm_setting "{}" --mole_inchi_key "MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd"]. -10-10-2022 10:36:51: Submitting task: chg_frag_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -Mon Oct 10 10:36:51 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d.out --job-name=esp_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "43" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/43/ligand.sdf"]. -10-10-2022 10:36:51: Submitting task: esp_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -Mon Oct 10 10:36:51 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169.out --job-name=chg_frag_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "32" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169_frag" --qm_setting "{}" --mole_inchi_key "LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169"]. -10-10-2022 10:36:52: Submitting task: chg_frag_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -Mon Oct 10 10:36:52 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac.out --job-name=esp_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "41" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/41/ligand.sdf"]. -10-10-2022 10:36:52: Submitting task: esp_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -Mon Oct 10 10:36:52 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255.out --job-name=chg_frag_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "33" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255_frag" --qm_setting "{}" --mole_inchi_key "QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255"]. -10-10-2022 10:36:52: Submitting task: chg_frag_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -Mon Oct 10 10:36:52 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412.out --job-name=esp_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "15" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/15/ligand.sdf"]. -10-10-2022 10:36:53: Submitting task: esp_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -Mon Oct 10 10:36:53 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7.out --job-name=chg_frag_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "35" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7_frag" --qm_setting "{}" --mole_inchi_key "OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7"]. -10-10-2022 10:36:53: Submitting task: chg_frag_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -Mon Oct 10 10:36:53 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286.out --job-name=esp_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "17" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/17/ligand.sdf"]. -10-10-2022 10:36:53: Submitting task: esp_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -Mon Oct 10 10:36:54 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac.out --job-name=chg_frag_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "41" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac_frag" --qm_setting "{}" --mole_inchi_key "GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac"]. -10-10-2022 10:36:54: Submitting task: chg_frag_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -Mon Oct 10 10:36:54 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049.out --job-name=esp_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "22" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/22/ligand.sdf"]. -10-10-2022 10:36:54: COMPLETED: ChargeFitting - Fragment: IIIQUEYXCDAEGD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042572 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042563 -10-10-2022 10:36:54: COMPLETED: ChargeFitting - Fragment: DDMBDFURJHEOSG-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042574 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042569 -10-10-2022 10:36:54: COMPLETED: ChargeFitting - Fragment: MJZXLJIFSOYQOU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042576 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042571 -10-10-2022 10:36:54: COMPLETED: ChargeFitting - Fragment: LZRZCEHXAQZTIA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042578 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042573 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: APIRNJQTJSYXTA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042580 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042575 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042582 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042577 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: WVZGDHXIWUSKHK-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042584 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042579 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: UQRFZZAOVZWDSA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042586 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042581 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: MUKGYZFIZLFCGL-LJQANCHMSA-N, Parent Molecules: [], SLURM ID: 5042588 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042583 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: WWSYRAJTUUAHEC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042590 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042585 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: MUKGYZFIZLFCGL-IBGZPJMESA-N, Parent Molecules: [], SLURM ID: 5042592 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042587 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: LCUMHIHAYAXPDL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042594 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042589 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: QOHBWKYBTSWNGX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042596 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042591 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042593 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042595 -10-10-2022 10:36:54: Submitting task: esp_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -Mon Oct 10 10:36:54 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412.out --job-name=chg_frag_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "15" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412_frag" --qm_setting "{}" --mole_inchi_key "DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412"]. -10-10-2022 10:36:54: Submitting task: chg_frag_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -Mon Oct 10 10:36:55 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f.out --job-name=esp_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "37" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/37/ligand.sdf"]. -10-10-2022 10:36:55: Submitting task: esp_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -Mon Oct 10 10:36:55 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286.out --job-name=chg_frag_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "17" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286_frag" --qm_setting "{}" --mole_inchi_key "KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286"]. -10-10-2022 10:36:55: Submitting task: chg_frag_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -Mon Oct 10 10:36:55 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54.out --job-name=esp_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "28" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/28/ligand.sdf"]. -10-10-2022 10:36:55: Submitting task: esp_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -Mon Oct 10 10:36:56 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79.out --job-name=chg_frag_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "24" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79_frag" --qm_setting "{}" --mole_inchi_key "ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79"]. -10-10-2022 10:36:56: Submitting task: chg_frag_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -Mon Oct 10 10:36:56 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03.out --job-name=esp_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "40" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/40/ligand.sdf"]. -10-10-2022 10:36:56: Submitting task: esp_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -Mon Oct 10 10:36:56 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049.out --job-name=chg_frag_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "22" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049_frag" --qm_setting "{}" --mole_inchi_key "BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049"]. -10-10-2022 10:36:57: Submitting task: chg_frag_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -Mon Oct 10 10:36:57 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3.out --job-name=esp_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "38" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/38/ligand.sdf"]. -10-10-2022 10:36:57: Submitting task: esp_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -Mon Oct 10 10:36:57 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f.out --job-name=chg_frag_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "37" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f_frag" --qm_setting "{}" --mole_inchi_key "HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f"]. -10-10-2022 10:36:57: Submitting task: chg_frag_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -Mon Oct 10 10:36:57 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1.out --job-name=esp_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "13" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/13/ligand.sdf"]. -10-10-2022 10:36:58: Submitting task: esp_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -Mon Oct 10 10:36:58 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54.out --job-name=chg_frag_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "28" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54_frag" --qm_setting "{}" --mole_inchi_key "UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54"]. -10-10-2022 10:36:58: Submitting task: chg_frag_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -Mon Oct 10 10:36:58 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a.out --job-name=esp_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "39" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/39/ligand.sdf"]. -10-10-2022 10:36:58: Submitting task: esp_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -Mon Oct 10 10:36:58 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077.out --job-name=chg_frag_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "14" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077_frag" --qm_setting "{}" --mole_inchi_key "SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077"]. -10-10-2022 10:36:59: Submitting task: chg_frag_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -Mon Oct 10 10:36:59 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c.out --job-name=esp_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "44" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/44/ligand.sdf"]. -10-10-2022 10:36:59: Submitting task: esp_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: WVZGDHXIWUSKHK-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042584 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042565 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: UQRFZZAOVZWDSA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042586 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042567 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: MUKGYZFIZLFCGL-LJQANCHMSA-N, Parent Molecules: [], SLURM ID: 5042588 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042579 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: WWSYRAJTUUAHEC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042590 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042583 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: MUKGYZFIZLFCGL-IBGZPJMESA-N, Parent Molecules: [], SLURM ID: 5042592 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042585 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: LCUMHIHAYAXPDL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042594 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042589 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: QOHBWKYBTSWNGX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042596 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042597 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: OMIZKYBIVWGYBC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042598 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042599 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: GEANABGVEPQZHT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042600 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042601 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: DDLOAPULNRJWBM-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042602 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042603 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: KBXKPZZOWBAGTC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042604 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042605 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: ZWTOETHVOACJIW-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042606 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042607 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: BGVLCUOYRCTJCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042608 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042609 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: HAMWSFRMPKMULI-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042610 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042611 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: UETJKJCLDAZMNX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042612 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042613 -Mon Oct 10 10:36:59 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03.out --job-name=chg_frag_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "40" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03_frag" --qm_setting "{}" --mole_inchi_key "QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03"]. -10-10-2022 10:36:59: Submitting task: chg_frag_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -Mon Oct 10 10:37:00 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7.out --job-name=esp_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "16" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/16/ligand.sdf"]. -10-10-2022 10:37:00: Submitting task: esp_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -Mon Oct 10 10:37:00 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3.out --job-name=chg_frag_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "38" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3_frag" --qm_setting "{}" --mole_inchi_key "CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3"]. -10-10-2022 10:37:00: Submitting task: chg_frag_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -Mon Oct 10 10:37:00 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169.out --job-name=esp_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "32" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/32/ligand.sdf"]. -10-10-2022 10:37:00: Submitting task: esp_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -Mon Oct 10 10:37:01 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1.out --job-name=chg_frag_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "13" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1_frag" --qm_setting "{}" --mole_inchi_key "MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1"]. -10-10-2022 10:37:01: Submitting task: chg_frag_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -Mon Oct 10 10:37:01 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255.out --job-name=esp_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "33" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/33/ligand.sdf"]. -10-10-2022 10:37:01: Submitting task: esp_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -Mon Oct 10 10:37:01 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a.out --job-name=chg_frag_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "39" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a_frag" --qm_setting "{}" --mole_inchi_key "FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a"]. -10-10-2022 10:37:02: Submitting task: chg_frag_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -Mon Oct 10 10:37:02 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7.out --job-name=esp_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "35" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/35/ligand.sdf"]. -10-10-2022 10:37:02: Submitting task: esp_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -Mon Oct 10 10:37:02 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242.out --job-name=chg_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "25" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/25_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/25/ligand.sdf" --mole_inchi_key "DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242" --inchi_key_list DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 --qm_setting "{'DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:02: Submitting task: chg_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -Mon Oct 10 10:37:02 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28.out --job-name=chg_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "20" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/20_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/20/ligand.sdf" --mole_inchi_key "MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28" --inchi_key_list MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 --qm_setting "{'MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:03: Submitting task: chg_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -Mon Oct 10 10:37:03 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302.out --job-name=chg_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "42" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/42_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/42/ligand.sdf" --mole_inchi_key "GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302" --inchi_key_list GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 --qm_setting "{'GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:03: Submitting task: chg_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -Mon Oct 10 10:37:03 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2.out --job-name=chg_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "26" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/26_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/26/ligand.sdf" --mole_inchi_key "DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2" --inchi_key_list DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 --qm_setting "{'DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:03: Submitting task: chg_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -Mon Oct 10 10:37:03 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129.out --job-name=chg_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "19" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/19_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/19/ligand.sdf" --mole_inchi_key "OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129" --inchi_key_list OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 --qm_setting "{'OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:04: Submitting task: chg_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -Mon Oct 10 10:37:04 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02.out --job-name=chg_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "36" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/36_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/36/ligand.sdf" --mole_inchi_key "IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02" --inchi_key_list IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 --qm_setting "{'IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:04: Submitting task: chg_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -Mon Oct 10 10:37:04 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db.out --job-name=chg_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "21" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/21_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/21/ligand.sdf" --mole_inchi_key "LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db" --inchi_key_list LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db --qm_setting "{'LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:04: Submitting task: chg_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042581 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: APIRNJQTJSYXTA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042580 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042593 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042582 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042595 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: OMIZKYBIVWGYBC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042598 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042597 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: GEANABGVEPQZHT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042600 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042599 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: DDLOAPULNRJWBM-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042602 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042601 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: KBXKPZZOWBAGTC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042604 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042603 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: ZWTOETHVOACJIW-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042606 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042611 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: BGVLCUOYRCTJCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042608 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042613 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: HAMWSFRMPKMULI-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042610 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042615 -Mon Oct 10 10:37:04 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae.out --job-name=chg_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "29" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/29_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/29/ligand.sdf" --mole_inchi_key "WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae" --inchi_key_list WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae --qm_setting "{'WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: UETJKJCLDAZMNX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042612 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042617 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: SCCHIXXWAYEQDD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042614 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042619 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: QZIQKCPFANRCTO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042616 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042621 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: CPFVIABLSKKULA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042618 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042623 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: MTAMTSBOGRBXGX-AWEZNQCLSA-N, Parent Molecules: [], SLURM ID: 5042620 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: FGWWXXXOMYTMPD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042622 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042624 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042625 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042626 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042627 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042628 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042629 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042630 -10-10-2022 10:37:05: Submitting task: chg_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -Mon Oct 10 10:37:05 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd.out --job-name=chg_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "34" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/34_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/34/ligand.sdf" --mole_inchi_key "APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd" --inchi_key_list APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd --qm_setting "{'APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:05: Submitting task: chg_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -Mon Oct 10 10:37:05 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d.out --job-name=chg_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "18" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/18_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/18/ligand.sdf" --mole_inchi_key "ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d" --inchi_key_list ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d --qm_setting "{'ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:05: Submitting task: chg_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -Mon Oct 10 10:37:06 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e.out --job-name=chg_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "23" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/23_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/23/ligand.sdf" --mole_inchi_key "UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e" --inchi_key_list UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e --qm_setting "{'UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:06: Submitting task: chg_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -Mon Oct 10 10:37:06 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52.out --job-name=chg_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "45" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/45_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/45/ligand.sdf" --mole_inchi_key "WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52" --inchi_key_list WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 --qm_setting "{'WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:06: Submitting task: chg_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -Mon Oct 10 10:37:06 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd.out --job-name=chg_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "30" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/30_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/30/ligand.sdf" --mole_inchi_key "MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd" --inchi_key_list MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd --qm_setting "{'MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:06: Submitting task: chg_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -Mon Oct 10 10:37:07 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077.out --job-name=chg_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "14" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/14_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/14/ligand.sdf" --mole_inchi_key "SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077" --inchi_key_list SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 --qm_setting "{'SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:07: Submitting task: chg_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -Mon Oct 10 10:37:07 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d.out --job-name=chg_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "43" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/43_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/43/ligand.sdf" --mole_inchi_key "LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d" --inchi_key_list LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d --qm_setting "{'LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:07: Submitting task: chg_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -Mon Oct 10 10:37:07 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f.out --job-name=chg_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "31" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/31_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/31/ligand.sdf" --mole_inchi_key "MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f" --inchi_key_list MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f --qm_setting "{'MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:07: Submitting task: chg_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -Mon Oct 10 10:37:08 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac.out --job-name=chg_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "41" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/41_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/41/ligand.sdf" --mole_inchi_key "GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac" --inchi_key_list GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac --qm_setting "{'GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:08: Submitting task: chg_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -Mon Oct 10 10:37:08 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412.out --job-name=chg_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "15" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/15_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/15/ligand.sdf" --mole_inchi_key "DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412" --inchi_key_list DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 --qm_setting "{'DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:08: Submitting task: chg_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -Mon Oct 10 10:37:08 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286.out --job-name=chg_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "17" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/17_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/17/ligand.sdf" --mole_inchi_key "KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286" --inchi_key_list KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 --qm_setting "{'KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:09: Submitting task: chg_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -Mon Oct 10 10:37:09 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049.out --job-name=chg_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "22" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/22_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/22/ligand.sdf" --mole_inchi_key "BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049" --inchi_key_list BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 --qm_setting "{'BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:09: Submitting task: chg_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -Mon Oct 10 10:37:09 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f.out --job-name=chg_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "37" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/37_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/37/ligand.sdf" --mole_inchi_key "HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f" --inchi_key_list HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f --qm_setting "{'HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:09: Submitting task: chg_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -Mon Oct 10 10:37:09 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1.out --job-name=chg_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "13" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/13_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/13/ligand.sdf" --mole_inchi_key "MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1" --inchi_key_list MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 --qm_setting "{'MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042587 -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042605 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: SCCHIXXWAYEQDD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042614 -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042607 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: QZIQKCPFANRCTO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042616 -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042609 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: CPFVIABLSKKULA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042618 -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042615 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: MTAMTSBOGRBXGX-AWEZNQCLSA-N, Parent Molecules: [], SLURM ID: 5042620 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: FGWWXXXOMYTMPD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042622 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042631 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042632 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042633 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042634 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042635 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042636 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042637 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042638 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042639 -10-10-2022 10:37:10: Submitting task: chg_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -Mon Oct 10 10:37:10 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a.out --job-name=chg_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "39" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/39_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/39/ligand.sdf" --mole_inchi_key "FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a" --inchi_key_list FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a --qm_setting "{'FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:10: Submitting task: chg_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -Mon Oct 10 10:37:10 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c.out --job-name=chg_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "44" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/44_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/44/ligand.sdf" --mole_inchi_key "ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c" --inchi_key_list ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c --qm_setting "{'ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:10: Submitting task: chg_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -Mon Oct 10 10:37:10 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79.out --job-name=chg_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "24" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/24_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/24/ligand.sdf" --mole_inchi_key "ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79" --inchi_key_list ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 --qm_setting "{'ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:11: Submitting task: chg_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -Mon Oct 10 10:37:11 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54.out --job-name=chg_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "28" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/28_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/28/ligand.sdf" --mole_inchi_key "UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54" --inchi_key_list UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 --qm_setting "{'UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:11: Submitting task: chg_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -Mon Oct 10 10:37:11 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03.out --job-name=chg_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "40" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/40_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/40/ligand.sdf" --mole_inchi_key "QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03" --inchi_key_list QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 --qm_setting "{'QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:11: Submitting task: chg_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -Mon Oct 10 10:37:12 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3.out --job-name=chg_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "38" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/38_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/38/ligand.sdf" --mole_inchi_key "CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3" --inchi_key_list CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 --qm_setting "{'CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:12: Submitting task: chg_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042640 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042641 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042642 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042643 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042644 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042645 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042646 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042647 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042648 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042649 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042650 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042651 -10-10-2022 10:37:20: COMPLETED: ConformationEsp - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042591 -10-10-2022 10:37:20: COMPLETED: ConformationEsp - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042623 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042627 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042628 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042629 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042630 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042631 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042632 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042633 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042634 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042635 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042636 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042637 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042638 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042639 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042641 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042642 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042643 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042645 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042647 -Mon Oct 10 10:37:22 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990.out --job-name=chg_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "27" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/27_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/27/ligand.sdf" --mole_inchi_key "CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990" --inchi_key_list CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 --qm_setting "{'CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:22: Submitting task: chg_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -Mon Oct 10 10:37:22 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7.out --job-name=chg_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "35" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/35_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/35/ligand.sdf" --mole_inchi_key "OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7" --inchi_key_list OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 --qm_setting "{'OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:22: Submitting task: chg_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -Mon Oct 10 10:37:24 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c.out --job-name=bfe_input_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c" --qm_setting "{'ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "44" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/44/ligand.sdf"]. -10-10-2022 10:37:24: Submitting task: bfe_input_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -Mon Oct 10 10:37:24 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2.out --job-name=bfe_input_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2" --qm_setting "{'DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "26" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/26/ligand.sdf"]. -10-10-2022 10:37:24: Submitting task: bfe_input_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -Mon Oct 10 10:37:25 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129.out --job-name=bfe_input_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129" --qm_setting "{'OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "19" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/19/ligand.sdf"]. -10-10-2022 10:37:25: Submitting task: bfe_input_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -Mon Oct 10 10:37:25 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d.out --job-name=bfe_input_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d" --qm_setting "{'LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "43" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/43/ligand.sdf"]. -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042644 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042646 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042648 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042649 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042650 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042651 -10-10-2022 10:37:25: RUNNING: ChargeFitting - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042652 -10-10-2022 10:37:25: RUNNING: ChargeFitting - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042653 -10-10-2022 10:37:25: Submitting task: bfe_input_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -Mon Oct 10 10:37:25 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02.out --job-name=bfe_input_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02" --qm_setting "{'IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02': {'opt_setting_id': 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--complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db" --qm_setting "{'LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "21" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/21/ligand.sdf"]. -10-10-2022 10:37:26: Submitting task: bfe_input_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -Mon Oct 10 10:37:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd.out --job-name=bfe_input_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd" --qm_setting "{'APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "34" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/34/ligand.sdf"]. -10-10-2022 10:37:26: Submitting task: bfe_input_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -Mon Oct 10 10:37:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d.out --job-name=bfe_input_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d" --qm_setting "{'ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "18" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/18/ligand.sdf"]. -10-10-2022 10:37:26: Submitting task: bfe_input_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -Mon Oct 10 10:37:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae.out --job-name=bfe_input_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae" --qm_setting "{'WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "29" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/29/ligand.sdf"]. -10-10-2022 10:37:27: Submitting task: bfe_input_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -Mon Oct 10 10:37:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e.out --job-name=bfe_input_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e" --qm_setting "{'UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "23" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/23/ligand.sdf"]. -10-10-2022 10:37:27: Submitting task: bfe_input_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -Mon Oct 10 10:37:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f.out --job-name=bfe_input_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f" --qm_setting "{'MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "31" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/31/ligand.sdf"]. -10-10-2022 10:37:27: Submitting task: bfe_input_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -Mon Oct 10 10:37:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52.out --job-name=bfe_input_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52" --qm_setting "{'WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "45" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/45/ligand.sdf"]. -10-10-2022 10:37:28: Submitting task: bfe_input_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -Mon Oct 10 10:37:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd.out --job-name=bfe_input_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd" --qm_setting "{'MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "30" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/30/ligand.sdf"]. -10-10-2022 10:37:28: Submitting task: bfe_input_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -Mon Oct 10 10:37:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412.out --job-name=bfe_input_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412" --qm_setting "{'DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "15" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/15/ligand.sdf"]. -10-10-2022 10:37:28: Submitting task: bfe_input_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -Mon Oct 10 10:37:29 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286.out --job-name=bfe_input_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286" --qm_setting "{'KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "17" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/17/ligand.sdf"]. -10-10-2022 10:37:29: Submitting task: bfe_input_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042654 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042655 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042656 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042657 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042658 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042659 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042660 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042661 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042662 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042663 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042664 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042665 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042666 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042667 -Mon Oct 10 10:37:29 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049.out --job-name=bfe_input_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049" --qm_setting "{'BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "22" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/22/ligand.sdf"]. -10-10-2022 10:37:29: Submitting task: bfe_input_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -Mon Oct 10 10:37:29 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077.out --job-name=bfe_input_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077" --qm_setting "{'SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "14" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/14/ligand.sdf"]. -10-10-2022 10:37:30: Submitting task: bfe_input_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -Mon Oct 10 10:37:30 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1.out --job-name=bfe_input_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1" --qm_setting "{'MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "13" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/13/ligand.sdf"]. -10-10-2022 10:37:30: Submitting task: bfe_input_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -Mon Oct 10 10:37:30 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79.out --job-name=bfe_input_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79" --qm_setting "{'ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "24" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/24/ligand.sdf"]. -10-10-2022 10:37:30: Submitting task: bfe_input_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -Mon Oct 10 10:37:30 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f.out --job-name=bfe_input_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f" --qm_setting "{'HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "37" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/37/ligand.sdf"]. -10-10-2022 10:37:31: Submitting task: bfe_input_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -Mon Oct 10 10:37:31 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54.out --job-name=bfe_input_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54" --qm_setting "{'UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "28" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/28/ligand.sdf"]. -10-10-2022 10:37:31: Submitting task: bfe_input_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -Mon Oct 10 10:37:31 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03.out --job-name=bfe_input_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03" --qm_setting "{'QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "40" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/40/ligand.sdf"]. -10-10-2022 10:37:31: Submitting task: bfe_input_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -Mon Oct 10 10:37:31 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3.out --job-name=bfe_input_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3" --qm_setting "{'CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "38" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/38/ligand.sdf"]. -10-10-2022 10:37:32: Submitting task: bfe_input_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -Mon Oct 10 10:37:32 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a.out --job-name=bfe_input_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a" --qm_setting "{'FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "39" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/39/ligand.sdf"]. -10-10-2022 10:37:32: Submitting task: bfe_input_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042654 -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042655 -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042656 -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042657 -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042658 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042668 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042669 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042670 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042671 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042672 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042673 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042674 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042675 -10-10-2022 10:37:35: COMPLETED: ConformationEsp - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042621 -10-10-2022 10:37:35: COMPLETED: ChargeFitting - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042653 -Mon Oct 10 10:37:37 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7.out --job-name=bfe_input_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7" --qm_setting "{'OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "35" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/35/ligand.sdf"]. -10-10-2022 10:37:37: Submitting task: bfe_input_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -Mon Oct 10 10:37:38 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255.out --job-name=chg_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "33" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/33_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/33/ligand.sdf" --mole_inchi_key "QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255" --inchi_key_list QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 --qm_setting "{'QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:38: Submitting task: chg_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042659 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042660 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042661 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042662 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042663 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042664 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042665 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042666 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042667 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042668 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042669 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042670 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042671 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042672 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042673 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042674 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042675 -10-10-2022 10:37:39: RUNNING: BFEInput - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042676 -10-10-2022 10:37:39: RUNNING: BFEInput - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042677 -10-10-2022 10:37:39: RUNNING: BFEInput - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042678 -10-10-2022 10:37:44: COMPLETED: BFEInput - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042676 -10-10-2022 10:37:44: COMPLETED: BFEInput - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042677 -10-10-2022 10:37:44: COMPLETED: BFEInput - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042678 -10-10-2022 10:37:45: COMPLETED: ChargeFitting - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042624 -10-10-2022 10:37:45: RUNNING: ChargeFitting - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042679 -Mon Oct 10 10:37:47 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242.out --job-name=bfe_input_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242" --qm_setting "{'DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "25" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/25/ligand.sdf"]. -10-10-2022 10:37:48: Submitting task: bfe_input_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:37:49: RUNNING: BFEInput - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042680 -10-10-2022 10:37:50: COMPLETED: ChargeFitting - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042625 -10-10-2022 10:37:50: COMPLETED: ChargeFitting - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042626 -10-10-2022 10:37:50: COMPLETED: ChargeFitting - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042640 -10-10-2022 10:37:50: COMPLETED: ChargeFitting - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042679 -Mon Oct 10 10:37:53 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302.out --job-name=bfe_input_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302" --qm_setting "{'GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "42" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/42/ligand.sdf"]. -10-10-2022 10:37:53: Submitting task: bfe_input_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -Mon Oct 10 10:37:53 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28.out --job-name=bfe_input_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28" --qm_setting "{'MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "20" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/20/ligand.sdf"]. -10-10-2022 10:37:53: Submitting task: bfe_input_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -Mon Oct 10 10:37:53 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255.out --job-name=bfe_input_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255" --qm_setting "{'QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "33" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/33/ligand.sdf"]. -10-10-2022 10:37:54: Submitting task: bfe_input_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -Mon Oct 10 10:37:54 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac.out --job-name=bfe_input_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac" --qm_setting "{'GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "41" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/41/ligand.sdf"]. -10-10-2022 10:37:54: Submitting task: bfe_input_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:37:55: COMPLETED: ConformationEsp - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042617 -10-10-2022 10:37:55: COMPLETED: ConformationEsp - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042619 -10-10-2022 10:37:55: COMPLETED: ChargeFitting - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042652 -Mon Oct 10 10:37:58 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7.out --job-name=chg_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "16" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/16_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/16/ligand.sdf" --mole_inchi_key "JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7" --inchi_key_list JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 --qm_setting "{'JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:58: Submitting task: chg_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -Mon Oct 10 10:37:58 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169.out --job-name=chg_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "32" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/5_chgfit/32_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/32/ligand.sdf" --mole_inchi_key "LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169" --inchi_key_list LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 --qm_setting "{'LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -10-10-2022 10:37:58: Submitting task: chg_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -Mon Oct 10 10:37:59 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990.out --job-name=bfe_input_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990" --qm_setting "{'CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "27" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/27/ligand.sdf"]. -10-10-2022 10:37:59: COMPLETED: BFEInput - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042680 -10-10-2022 10:37:59: RUNNING: BFEInput - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042681 -10-10-2022 10:37:59: RUNNING: BFEInput - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042682 -10-10-2022 10:37:59: RUNNING: BFEInput - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042683 -10-10-2022 10:37:59: RUNNING: BFEInput - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042684 -10-10-2022 10:37:59: Submitting task: bfe_input_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:38:00: RUNNING: ChargeFitting - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042686 -10-10-2022 10:38:00: RUNNING: ChargeFitting - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042687 -10-10-2022 10:38:04: COMPLETED: BFEInput - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042681 -10-10-2022 10:38:04: COMPLETED: BFEInput - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042682 -10-10-2022 10:38:04: COMPLETED: BFEInput - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042683 -10-10-2022 10:38:04: COMPLETED: BFEInput - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042684 -10-10-2022 10:38:04: RUNNING: BFEInput - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042688 -10-10-2022 10:38:09: COMPLETED: BFEInput - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042688 -10-10-2022 10:38:10: COMPLETED: ChargeFitting - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042686 -10-10-2022 10:38:10: COMPLETED: ChargeFitting - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042687 -Mon Oct 10 10:38:14 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7.out --job-name=bfe_input_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7" --qm_setting "{'JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "16" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/16/ligand.sdf"]. -10-10-2022 10:38:15: Submitting task: bfe_input_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -Mon Oct 10 10:38:15 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169.out --job-name=bfe_input_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169" --qm_setting "{'LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "32" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/32/ligand.sdf"]. -10-10-2022 10:38:15: Submitting task: bfe_input_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:38:19: RUNNING: BFEInput - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042690 -10-10-2022 10:38:19: RUNNING: BFEInput - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042691 -10-10-2022 10:38:24: COMPLETED: BFEInput - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042691 -10-10-2022 10:38:29: COMPLETED: BFEInput - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042690 -10-10-2022 10:38:35: --------------------------------------------------- -All jobs were completed successfully --------------------------------------------------- -The ffengine workflow has finished -put/bfe_input-%A_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169.out --job-name=bfe_input_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/forcefield" --inchi_key "LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169" --qm_setting "{'LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "32" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cdk8/002_ffengine/ligands/32/ligand.sdf"]. -10-10-2022 10:38:15: Submitting task: bfe_input_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:38:19: RUNNING: BFEInput - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042690 -10-10-2022 10:38:19: RUNNING: BFEInput - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042691 -10-10-2022 10:38:24: COMPLETED: BFEInput - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042691 -10-10-2022 10:38:29: COMPLETED: BFEInput - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042690 -10-10-2022 10:38:35: --------------------------------------------------- -All jobs were completed successfully --------------------------------------------------- -The ffengine workflow has finished diff --git a/atm/cdk8/002_ffengine/ffengine.debug b/atm/cdk8/002_ffengine/ffengine.debug deleted file mode 100644 index ca8d500..0000000 --- a/atm/cdk8/002_ffengine/ffengine.debug +++ /dev/null @@ -1,1250 +0,0 @@ -10-10-2022 10:35:33 - INFO: ffengine_master, print_version - ffengine.FFEngineWorkflow: Running ffengine master on host stxcompute009 -10-10-2022 10:35:33 - INFO: ffengine_master, print_version - ffengine.FFEngineWorkflow: Versions: -10-10-2022 10:35:33 - INFO: ffengine_master, print_version - ffengine.FFEngineWorkflow: ffengine: v1.2.3-0-g32fb0fb8-dirty - -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 16 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 24 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 37 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 40 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 30 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 29 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 23 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 15 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 27 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 43 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 34 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 39 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 33 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 44 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 20 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 18 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 22 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 28 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 31 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 41 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 36 -10-10-2022 10:35:33 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 17 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 25 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 21 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 19 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 13 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 45 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 32 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 38 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 35 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 42 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 14 -10-10-2022 10:35:34 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: 26 -10-10-2022 10:35:34 - INFO: ffengine_master, create_tasks - ffengine.FFEngineWorkflow: Using charge fitter(s) {'bci', 'xtb'} - -10-10-2022 10:35:39 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_16 -10-10-2022 10:35:39 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_24 -10-10-2022 10:35:40 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_37 -10-10-2022 10:35:40 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_40 -10-10-2022 10:35:40 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_30 -10-10-2022 10:35:41 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_29 -10-10-2022 10:35:41 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_23 -10-10-2022 10:35:41 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_15 -10-10-2022 10:35:42 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_27 -10-10-2022 10:35:42 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_43 -10-10-2022 10:35:42 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_34 -10-10-2022 10:35:43 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_39 -10-10-2022 10:35:43 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_33 -10-10-2022 10:35:44 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_44 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_16, SLURM ID: 5042489 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_24, SLURM ID: 5042490 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_37, SLURM ID: 5042491 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_40, SLURM ID: 5042492 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_30, SLURM ID: 5042493 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_29, SLURM ID: 5042494 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_23, SLURM ID: 5042495 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_15, SLURM ID: 5042496 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_27, SLURM ID: 5042497 -10-10-2022 10:35:44 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_43, SLURM ID: 5042498 -10-10-2022 10:35:44 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_20 -10-10-2022 10:35:44 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_18 -10-10-2022 10:35:45 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_22 -10-10-2022 10:35:45 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_28 -10-10-2022 10:35:45 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_31 -10-10-2022 10:35:46 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_41 -10-10-2022 10:35:46 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_36 -10-10-2022 10:35:46 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_17 -10-10-2022 10:35:47 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_25 -10-10-2022 10:35:47 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_21 -10-10-2022 10:35:47 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_19 -10-10-2022 10:35:48 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_13 -10-10-2022 10:35:48 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_45 -10-10-2022 10:35:48 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_32 -10-10-2022 10:35:49 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_38 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_16, SLURM ID: 5042489 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_24, SLURM ID: 5042490 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_29, SLURM ID: 5042494 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_23, SLURM ID: 5042495 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_15, SLURM ID: 5042496 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_27, SLURM ID: 5042497 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_43, SLURM ID: 5042498 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_34, SLURM ID: 5042501 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_39, SLURM ID: 5042502 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_33, SLURM ID: 5042503 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_44, SLURM ID: 5042504 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_20, SLURM ID: 5042505 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_18, SLURM ID: 5042506 -10-10-2022 10:35:49 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_22, SLURM ID: 5042507 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_28, SLURM ID: 5042508 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_31, SLURM ID: 5042509 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_41, SLURM ID: 5042510 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_36, SLURM ID: 5042511 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_17, SLURM ID: 5042512 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_25, SLURM ID: 5042513 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_21, SLURM ID: 5042514 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_19, SLURM ID: 5042515 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_13, SLURM ID: 5042516 -10-10-2022 10:35:49 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_45, SLURM ID: 5042517 -10-10-2022 10:35:49 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_35 -10-10-2022 10:35:49 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_42 -10-10-2022 10:35:50 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_14 -10-10-2022 10:35:50 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_26 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_28, SLURM ID: 5042508 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_31, SLURM ID: 5042509 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_41, SLURM ID: 5042510 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_36, SLURM ID: 5042511 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_17, SLURM ID: 5042512 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_25, SLURM ID: 5042513 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_21, SLURM ID: 5042514 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_19, SLURM ID: 5042515 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_13, SLURM ID: 5042516 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_45, SLURM ID: 5042517 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_32, SLURM ID: 5042518 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_38, SLURM ID: 5042519 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_42, SLURM ID: 5042521 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_14, SLURM ID: 5042522 -10-10-2022 10:35:54 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_26, SLURM ID: 5042523 -10-10-2022 10:35:59 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_37, SLURM ID: 5042491 -10-10-2022 10:35:59 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_40, SLURM ID: 5042492 -10-10-2022 10:35:59 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_30, SLURM ID: 5042493 -10-10-2022 10:35:59 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_35, SLURM ID: 5042520 -10-10-2022 10:36:04 - INFO: workflow_manager, submit_task - ffengine.MoleFragsMappingWorkflow: Submitting task: mole_frag_mapping -10-10-2022 10:36:09 - INFO: workflow_manager, write_running_task_log - ffengine.MoleFragsMappingWorkflow: RUNNING: MoleFrags - mole_frag_mapping, SLURM ID: 5042524 -10-10-2022 10:36:14 - INFO: workflow_manager, write_pass_task_log - ffengine.MoleFragsMappingWorkflow: COMPLETED: MoleFrags - mole_frag_mapping, SLURM ID: 5042524 -10-10-2022 10:36:19 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:36:19 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:36:20 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:36:20 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:36:20 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:36:21 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:36:21 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:36:22 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:36:22 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:36:22 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:36:23 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:36:23 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:36:23 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:36:24 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042525 -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042526 -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042527 -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042528 -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042529 -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042530 -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042531 -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042532 -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042533 -10-10-2022 10:36:24 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042534 -10-10-2022 10:36:24 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:36:24 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:36:25 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:36:25 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:36:25 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:36:26 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:36:26 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:36:26 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:36:27 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:36:27 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:36:27 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:36:28 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:36:28 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:36:28 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:36:29 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042535 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042536 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042537 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042538 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042539 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042540 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042541 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042542 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042543 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042544 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042545 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042546 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042547 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042548 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042549 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042550 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042551 -10-10-2022 10:36:29 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042552 -10-10-2022 10:36:29 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:36:29 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:36:30 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:36:30 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:36:34 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042533 -10-10-2022 10:36:34 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042534 -10-10-2022 10:36:34 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042535 -10-10-2022 10:36:34 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042536 -10-10-2022 10:36:34 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042537 -10-10-2022 10:36:34 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042553 -10-10-2022 10:36:34 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042554 -10-10-2022 10:36:34 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042555 -10-10-2022 10:36:34 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042556 -10-10-2022 10:36:34 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042557 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042527 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042528 -10-10-2022 10:36:39 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042529 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042532 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042538 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042539 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042540 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042541 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042542 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042549 -10-10-2022 10:36:39 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042553 -10-10-2022 10:36:39 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:36:40 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:36:40 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:36:40 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:36:41 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:36:41 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:36:42 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:36:42 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:36:42 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:36:43 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:36:43 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:36:43 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:36:44 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: ZGPVOHOOXZLRKY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042558 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042559 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: JMTPOBLXKZZYCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042560 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042561 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: GPXUGZJCRBUYGZ-INIZCTEOSA-N, Parent Molecules: [], SLURM ID: 5042562 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042563 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: DALLTCCRBXGGIY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042564 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042565 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: OHNXBYACIOVGBQ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042566 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042567 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: CISPMBXZQNYLKC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042568 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042569 -10-10-2022 10:36:44 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: LJDCQQGXLNPEAO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042570 -10-10-2022 10:36:44 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042530 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042531 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042546 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042547 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042548 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042550 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042551 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042552 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042554 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042555 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042556 -10-10-2022 10:36:44 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042557 -10-10-2022 10:36:44 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:36:45 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:36:45 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:36:45 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:36:46 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:36:46 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:36:46 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:36:47 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:36:47 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:36:48 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:36:48 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:36:48 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:36:49 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042559 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: ZGPVOHOOXZLRKY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042558 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042561 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: JMTPOBLXKZZYCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042560 -10-10-2022 10:36:49 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042571 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: GPXUGZJCRBUYGZ-INIZCTEOSA-N, Parent Molecules: [], SLURM ID: 5042562 -10-10-2022 10:36:49 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042573 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: DALLTCCRBXGGIY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042564 -10-10-2022 10:36:49 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042575 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: OHNXBYACIOVGBQ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042566 -10-10-2022 10:36:49 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042577 -10-10-2022 10:36:49 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: CISPMBXZQNYLKC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042568 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: LJDCQQGXLNPEAO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042570 -10-10-2022 10:36:49 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: IIIQUEYXCDAEGD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042572 -10-10-2022 10:36:49 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: DDMBDFURJHEOSG-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042574 -10-10-2022 10:36:49 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: MJZXLJIFSOYQOU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042576 -10-10-2022 10:36:49 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: LZRZCEHXAQZTIA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042578 -10-10-2022 10:36:49 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042525 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042526 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042543 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042544 -10-10-2022 10:36:49 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042545 -10-10-2022 10:36:50 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:36:50 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:36:50 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:36:51 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:36:51 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:36:51 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:36:52 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:36:52 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:36:52 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:36:53 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:36:53 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:36:53 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:36:54 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: IIIQUEYXCDAEGD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042572 -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042563 -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: DDMBDFURJHEOSG-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042574 -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042569 -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: MJZXLJIFSOYQOU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042576 -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042571 -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: LZRZCEHXAQZTIA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042578 -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042573 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: APIRNJQTJSYXTA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042580 -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042575 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042582 -10-10-2022 10:36:54 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042577 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: WVZGDHXIWUSKHK-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042584 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042579 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: UQRFZZAOVZWDSA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042586 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042581 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: MUKGYZFIZLFCGL-LJQANCHMSA-N, Parent Molecules: [], SLURM ID: 5042588 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042583 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: WWSYRAJTUUAHEC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042590 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042585 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: MUKGYZFIZLFCGL-IBGZPJMESA-N, Parent Molecules: [], SLURM ID: 5042592 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042587 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: LCUMHIHAYAXPDL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042594 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042589 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: QOHBWKYBTSWNGX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042596 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042591 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042593 -10-10-2022 10:36:54 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042595 -10-10-2022 10:36:54 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:36:54 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:36:55 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:36:55 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:36:55 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:36:56 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:36:56 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:36:57 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:36:57 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:36:57 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:36:58 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:36:58 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:36:58 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:36:59 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:36:59 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: WVZGDHXIWUSKHK-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042584 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042565 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: UQRFZZAOVZWDSA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042586 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042567 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: MUKGYZFIZLFCGL-LJQANCHMSA-N, Parent Molecules: [], SLURM ID: 5042588 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042579 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: WWSYRAJTUUAHEC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042590 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042583 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: MUKGYZFIZLFCGL-IBGZPJMESA-N, Parent Molecules: [], SLURM ID: 5042592 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042585 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: LCUMHIHAYAXPDL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042594 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042589 -10-10-2022 10:36:59 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: QOHBWKYBTSWNGX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042596 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042597 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: OMIZKYBIVWGYBC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042598 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042599 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: GEANABGVEPQZHT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042600 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042601 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: DDLOAPULNRJWBM-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042602 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042603 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: KBXKPZZOWBAGTC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042604 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042605 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: ZWTOETHVOACJIW-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042606 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042607 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: BGVLCUOYRCTJCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042608 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042609 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: HAMWSFRMPKMULI-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042610 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042611 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: UETJKJCLDAZMNX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042612 -10-10-2022 10:36:59 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042613 -10-10-2022 10:36:59 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:37:00 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:37:00 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:37:00 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:37:01 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:37:01 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:37:02 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:37:02 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:37:02 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:37:03 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:37:03 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:37:03 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:37:04 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:37:04 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:37:04 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042581 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: APIRNJQTJSYXTA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042580 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042593 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042582 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042595 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: OMIZKYBIVWGYBC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042598 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042597 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: GEANABGVEPQZHT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042600 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042599 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: DDLOAPULNRJWBM-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042602 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042601 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: KBXKPZZOWBAGTC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042604 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042603 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: ZWTOETHVOACJIW-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042606 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042611 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: BGVLCUOYRCTJCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042608 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042613 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: HAMWSFRMPKMULI-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042610 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042615 -10-10-2022 10:37:04 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: UETJKJCLDAZMNX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042612 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042617 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: SCCHIXXWAYEQDD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042614 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042619 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: QZIQKCPFANRCTO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042616 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042621 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: CPFVIABLSKKULA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042618 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042623 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: MTAMTSBOGRBXGX-AWEZNQCLSA-N, Parent Molecules: [], SLURM ID: 5042620 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: FGWWXXXOMYTMPD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042622 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042624 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042625 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042626 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042627 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042628 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042629 -10-10-2022 10:37:04 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042630 -10-10-2022 10:37:05 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:37:05 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:37:05 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:37:06 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:37:06 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:37:06 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:37:07 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:37:07 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:37:07 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:37:08 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:37:08 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:37:09 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:37:09 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:37:09 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042587 -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042605 -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: SCCHIXXWAYEQDD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042614 -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042607 -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: QZIQKCPFANRCTO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042616 -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042609 -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: CPFVIABLSKKULA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042618 -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042615 -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: MTAMTSBOGRBXGX-AWEZNQCLSA-N, Parent Molecules: [], SLURM ID: 5042620 -10-10-2022 10:37:10 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: FGWWXXXOMYTMPD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042622 -10-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042631 -10-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042632 -10-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042633 -10-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042634 -10-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042635 -10-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042636 -10-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042637 -10-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042638 -10-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042639 -10-10-2022 10:37:10 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:37:10 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:37:10 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:37:11 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:37:11 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:37:11 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:37:12 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042640 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042641 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042642 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042643 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042644 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042645 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042646 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042647 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042648 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042649 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042650 -10-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042651 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042591 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042623 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042627 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042628 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042629 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042630 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042631 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042632 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042633 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042634 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042635 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042636 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042637 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042638 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042639 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042641 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042642 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042643 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042645 -10-10-2022 10:37:20 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042647 -10-10-2022 10:37:22 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:37:22 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:37:24 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:37:24 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:37:25 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:37:25 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042644 -10-10-2022 10:37:25 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042646 -10-10-2022 10:37:25 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042648 -10-10-2022 10:37:25 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042649 -10-10-2022 10:37:25 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042650 -10-10-2022 10:37:25 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042651 -10-10-2022 10:37:25 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042652 -10-10-2022 10:37:25 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042653 -10-10-2022 10:37:25 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:37:25 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:37:26 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:37:26 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:37:26 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:37:27 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:37:27 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:37:27 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:37:28 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:37:28 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:37:28 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:37:29 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042654 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042655 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042656 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042657 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042658 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042659 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042660 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042661 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042662 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042663 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042664 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042665 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042666 -10-10-2022 10:37:29 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042667 -10-10-2022 10:37:29 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:37:30 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:37:30 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:37:30 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:37:31 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:37:31 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:37:31 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:37:32 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:37:32 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:37:34 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042654 -10-10-2022 10:37:34 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042655 -10-10-2022 10:37:34 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042656 -10-10-2022 10:37:34 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042657 -10-10-2022 10:37:34 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042658 -10-10-2022 10:37:34 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042668 -10-10-2022 10:37:34 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042669 -10-10-2022 10:37:34 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042670 -10-10-2022 10:37:34 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042671 -10-10-2022 10:37:34 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042672 -10-10-2022 10:37:34 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042673 -10-10-2022 10:37:34 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042674 -10-10-2022 10:37:34 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042675 -10-10-2022 10:37:35 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042621 -10-10-2022 10:37:35 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042653 -10-10-2022 10:37:37 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:37:38 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042659 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042660 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042661 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042662 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042663 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042664 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042665 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042666 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042667 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042668 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042669 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042670 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042671 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042672 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042673 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042674 -10-10-2022 10:37:39 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042675 -10-10-2022 10:37:39 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042676 -10-10-2022 10:37:39 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042677 -10-10-2022 10:37:39 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042678 -10-10-2022 10:37:44 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042676 -10-10-2022 10:37:44 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042677 -10-10-2022 10:37:44 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042678 -10-10-2022 10:37:45 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042624 -10-10-2022 10:37:45 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042679 -10-10-2022 10:37:48 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:37:49 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042680 -10-10-2022 10:37:50 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042625 -10-10-2022 10:37:50 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042626 -10-10-2022 10:37:50 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042640 -10-10-2022 10:37:50 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042679 -10-10-2022 10:37:53 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:37:53 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:37:54 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:37:54 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042617 -10-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042619 -10-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042652 -10-10-2022 10:37:58 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:37:58 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:37:59 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042680 -10-10-2022 10:37:59 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042681 -10-10-2022 10:37:59 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042682 -10-10-2022 10:37:59 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042683 -10-10-2022 10:37:59 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042684 -10-10-2022 10:37:59 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:38:00 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042686 -10-10-2022 10:38:00 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042687 -10-10-2022 10:38:04 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042681 -10-10-2022 10:38:04 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042682 -10-10-2022 10:38:04 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042683 -10-10-2022 10:38:04 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042684 -10-10-2022 10:38:04 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042688 -10-10-2022 10:38:09 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042688 -10-10-2022 10:38:10 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042686 -10-10-2022 10:38:10 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042687 -10-10-2022 10:38:15 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:38:15 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:38:19 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042690 -10-10-2022 10:38:19 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042691 -10-10-2022 10:38:24 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042691 -10-10-2022 10:38:29 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042690 -10-10-2022 10:38:35 - INFO: ffengine_master, post - ffengine.FFEngineWorkflow: --------------------------------------------------- -All jobs were completed successfully --------------------------------------------------- -The ffengine workflow has finished diff --git a/atm/cdk8/002_ffengine/ffengine.info b/atm/cdk8/002_ffengine/ffengine.info deleted file mode 100644 index 7c3b047..0000000 --- a/atm/cdk8/002_ffengine/ffengine.info +++ /dev/null @@ -1,628 +0,0 @@ -10-10-2022 10:35:33: Running ffengine master on host stxcompute009 -10-10-2022 10:35:33: Versions: -10-10-2022 10:35:33: ffengine: v1.2.3-0-g32fb0fb8-dirty - -10-10-2022 10:35:33: Ligand to be parameterized: 16 -10-10-2022 10:35:33: Ligand to be parameterized: 24 -10-10-2022 10:35:33: Ligand to be parameterized: 37 -10-10-2022 10:35:33: Ligand to be parameterized: 40 -10-10-2022 10:35:33: Ligand to be parameterized: 30 -10-10-2022 10:35:33: Ligand to be parameterized: 29 -10-10-2022 10:35:33: Ligand to be parameterized: 23 -10-10-2022 10:35:33: Ligand to be parameterized: 15 -10-10-2022 10:35:33: Ligand to be parameterized: 27 -10-10-2022 10:35:33: Ligand to be parameterized: 43 -10-10-2022 10:35:33: Ligand to be parameterized: 34 -10-10-2022 10:35:33: Ligand to be parameterized: 39 -10-10-2022 10:35:33: Ligand to be parameterized: 33 -10-10-2022 10:35:33: Ligand to be parameterized: 44 -10-10-2022 10:35:33: Ligand to be parameterized: 20 -10-10-2022 10:35:33: Ligand to be parameterized: 18 -10-10-2022 10:35:33: Ligand to be parameterized: 22 -10-10-2022 10:35:33: Ligand to be parameterized: 28 -10-10-2022 10:35:33: Ligand to be parameterized: 31 -10-10-2022 10:35:33: Ligand to be parameterized: 41 -10-10-2022 10:35:33: Ligand to be parameterized: 36 -10-10-2022 10:35:33: Ligand to be parameterized: 17 -10-10-2022 10:35:34: Ligand to be parameterized: 25 -10-10-2022 10:35:34: Ligand to be parameterized: 21 -10-10-2022 10:35:34: Ligand to be parameterized: 19 -10-10-2022 10:35:34: Ligand to be parameterized: 13 -10-10-2022 10:35:34: Ligand to be parameterized: 45 -10-10-2022 10:35:34: Ligand to be parameterized: 32 -10-10-2022 10:35:34: Ligand to be parameterized: 38 -10-10-2022 10:35:34: Ligand to be parameterized: 35 -10-10-2022 10:35:34: Ligand to be parameterized: 42 -10-10-2022 10:35:34: Ligand to be parameterized: 14 -10-10-2022 10:35:34: Ligand to be parameterized: 26 -10-10-2022 10:35:34: Using charge fitter(s) {'bci', 'xtb'} - -10-10-2022 10:35:39: Submitting task: frag_16 -10-10-2022 10:35:39: Submitting task: frag_24 -10-10-2022 10:35:40: Submitting task: frag_37 -10-10-2022 10:35:40: Submitting task: frag_40 -10-10-2022 10:35:40: Submitting task: frag_30 -10-10-2022 10:35:41: Submitting task: frag_29 -10-10-2022 10:35:41: Submitting task: frag_23 -10-10-2022 10:35:41: Submitting task: frag_15 -10-10-2022 10:35:42: Submitting task: frag_27 -10-10-2022 10:35:42: Submitting task: frag_43 -10-10-2022 10:35:42: Submitting task: frag_34 -10-10-2022 10:35:43: Submitting task: frag_39 -10-10-2022 10:35:43: Submitting task: frag_33 -10-10-2022 10:35:44: Submitting task: frag_44 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_16, SLURM ID: 5042489 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_24, SLURM ID: 5042490 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_37, SLURM ID: 5042491 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_40, SLURM ID: 5042492 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_30, SLURM ID: 5042493 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_29, SLURM ID: 5042494 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_23, SLURM ID: 5042495 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_15, SLURM ID: 5042496 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_27, SLURM ID: 5042497 -10-10-2022 10:35:44: RUNNING: Fragmentation - frag_43, SLURM ID: 5042498 -10-10-2022 10:35:44: Submitting task: frag_20 -10-10-2022 10:35:44: Submitting task: frag_18 -10-10-2022 10:35:45: Submitting task: frag_22 -10-10-2022 10:35:45: Submitting task: frag_28 -10-10-2022 10:35:45: Submitting task: frag_31 -10-10-2022 10:35:46: Submitting task: frag_41 -10-10-2022 10:35:46: Submitting task: frag_36 -10-10-2022 10:35:46: Submitting task: frag_17 -10-10-2022 10:35:47: Submitting task: frag_25 -10-10-2022 10:35:47: Submitting task: frag_21 -10-10-2022 10:35:47: Submitting task: frag_19 -10-10-2022 10:35:48: Submitting task: frag_13 -10-10-2022 10:35:48: Submitting task: frag_45 -10-10-2022 10:35:48: Submitting task: frag_32 -10-10-2022 10:35:49: Submitting task: frag_38 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_16, SLURM ID: 5042489 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_24, SLURM ID: 5042490 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_29, SLURM ID: 5042494 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_23, SLURM ID: 5042495 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_15, SLURM ID: 5042496 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_27, SLURM ID: 5042497 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_43, SLURM ID: 5042498 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_34, SLURM ID: 5042501 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_39, SLURM ID: 5042502 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_33, SLURM ID: 5042503 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_44, SLURM ID: 5042504 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_20, SLURM ID: 5042505 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_18, SLURM ID: 5042506 -10-10-2022 10:35:49: COMPLETED: Fragmentation - frag_22, SLURM ID: 5042507 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_28, SLURM ID: 5042508 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_31, SLURM ID: 5042509 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_41, SLURM ID: 5042510 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_36, SLURM ID: 5042511 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_17, SLURM ID: 5042512 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_25, SLURM ID: 5042513 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_21, SLURM ID: 5042514 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_19, SLURM ID: 5042515 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_13, SLURM ID: 5042516 -10-10-2022 10:35:49: RUNNING: Fragmentation - frag_45, SLURM ID: 5042517 -10-10-2022 10:35:49: Submitting task: frag_35 -10-10-2022 10:35:49: Submitting task: frag_42 -10-10-2022 10:35:50: Submitting task: frag_14 -10-10-2022 10:35:50: Submitting task: frag_26 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_28, SLURM ID: 5042508 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_31, SLURM ID: 5042509 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_41, SLURM ID: 5042510 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_36, SLURM ID: 5042511 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_17, SLURM ID: 5042512 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_25, SLURM ID: 5042513 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_21, SLURM ID: 5042514 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_19, SLURM ID: 5042515 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_13, SLURM ID: 5042516 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_45, SLURM ID: 5042517 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_32, SLURM ID: 5042518 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_38, SLURM ID: 5042519 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_42, SLURM ID: 5042521 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_14, SLURM ID: 5042522 -10-10-2022 10:35:54: COMPLETED: Fragmentation - frag_26, SLURM ID: 5042523 -10-10-2022 10:35:59: COMPLETED: Fragmentation - frag_37, SLURM ID: 5042491 -10-10-2022 10:35:59: COMPLETED: Fragmentation - frag_40, SLURM ID: 5042492 -10-10-2022 10:35:59: COMPLETED: Fragmentation - frag_30, SLURM ID: 5042493 -10-10-2022 10:35:59: COMPLETED: Fragmentation - frag_35, SLURM ID: 5042520 -10-10-2022 10:36:04: Submitting task: mole_frag_mapping -10-10-2022 10:36:09: RUNNING: MoleFrags - mole_frag_mapping, SLURM ID: 5042524 -10-10-2022 10:36:14: COMPLETED: MoleFrags - mole_frag_mapping, SLURM ID: 5042524 -10-10-2022 10:36:19: Submitting task: qmin_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:36:19: Submitting task: qmin_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:36:20: Submitting task: qmin_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:36:20: Submitting task: qmin_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:36:20: Submitting task: qmin_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:36:21: Submitting task: qmin_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:36:21: Submitting task: qmin_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:36:22: Submitting task: qmin_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:36:22: Submitting task: qmin_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:36:22: Submitting task: qmin_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:36:23: Submitting task: qmin_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:36:23: Submitting task: qmin_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:36:23: Submitting task: qmin_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:36:24: Submitting task: qmin_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042525 -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042526 -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042527 -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042528 -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042529 -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042530 -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042531 -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042532 -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042533 -10-10-2022 10:36:24: RUNNING: QMin - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042534 -10-10-2022 10:36:24: Submitting task: qmin_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:36:24: Submitting task: qmin_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:36:25: Submitting task: qmin_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:36:25: Submitting task: qmin_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:36:25: Submitting task: qmin_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:36:26: Submitting task: qmin_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:36:26: Submitting task: qmin_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:36:26: Submitting task: qmin_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:36:27: Submitting task: qmin_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:36:27: Submitting task: qmin_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:36:27: Submitting task: qmin_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:36:28: Submitting task: qmin_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:36:28: Submitting task: qmin_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:36:28: Submitting task: qmin_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:36:29: Submitting task: qmin_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042535 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042536 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042537 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042538 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042539 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042540 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042541 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042542 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042543 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042544 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042545 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042546 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042547 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042548 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042549 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042550 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042551 -10-10-2022 10:36:29: RUNNING: QMin - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042552 -10-10-2022 10:36:29: Submitting task: qmin_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:36:29: Submitting task: qmin_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:36:30: Submitting task: qmin_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:36:30: Submitting task: qmin_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042533 -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042534 -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042535 -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042536 -10-10-2022 10:36:34: COMPLETED: QMin - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042537 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042553 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042554 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042555 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042556 -10-10-2022 10:36:34: RUNNING: QMin - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042557 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042527 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042528 -10-10-2022 10:36:39: Submitting task: chg_frag_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042529 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042532 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042538 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042539 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042540 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042541 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042542 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042549 -10-10-2022 10:36:39: COMPLETED: QMin - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042553 -10-10-2022 10:36:39: Submitting task: esp_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:36:40: Submitting task: chg_frag_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:36:40: Submitting task: esp_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:36:40: Submitting task: chg_frag_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:36:41: Submitting task: esp_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:36:41: Submitting task: chg_frag_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:36:42: Submitting task: esp_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:36:42: Submitting task: chg_frag_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:36:42: Submitting task: esp_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:36:43: Submitting task: chg_frag_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:36:43: Submitting task: esp_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:36:43: Submitting task: chg_frag_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:36:44: Submitting task: esp_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: ZGPVOHOOXZLRKY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042558 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042559 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: JMTPOBLXKZZYCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042560 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042561 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: GPXUGZJCRBUYGZ-INIZCTEOSA-N, Parent Molecules: [], SLURM ID: 5042562 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042563 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: DALLTCCRBXGGIY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042564 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042565 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: OHNXBYACIOVGBQ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042566 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042567 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: CISPMBXZQNYLKC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042568 -10-10-2022 10:36:44: RUNNING: ConformationEsp - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042569 -10-10-2022 10:36:44: RUNNING: ChargeFitting - Fragment: LJDCQQGXLNPEAO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042570 -10-10-2022 10:36:44: Submitting task: chg_frag_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042530 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042531 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042546 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042547 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042548 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042550 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042551 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042552 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042554 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042555 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042556 -10-10-2022 10:36:44: COMPLETED: QMin - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042557 -10-10-2022 10:36:44: Submitting task: esp_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:36:45: Submitting task: chg_frag_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:36:45: Submitting task: esp_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:36:45: Submitting task: chg_frag_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:36:46: Submitting task: esp_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:36:46: Submitting task: chg_frag_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:36:46: Submitting task: esp_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:36:47: Submitting task: chg_frag_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:36:47: Submitting task: esp_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:36:48: Submitting task: chg_frag_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:36:48: Submitting task: esp_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:36:48: Submitting task: chg_frag_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:36:49: Submitting task: esp_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:36:49: COMPLETED: ConformationEsp - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042559 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: ZGPVOHOOXZLRKY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042558 -10-10-2022 10:36:49: COMPLETED: ConformationEsp - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042561 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: JMTPOBLXKZZYCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042560 -10-10-2022 10:36:49: RUNNING: ConformationEsp - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042571 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: GPXUGZJCRBUYGZ-INIZCTEOSA-N, Parent Molecules: [], SLURM ID: 5042562 -10-10-2022 10:36:49: RUNNING: ConformationEsp - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042573 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: DALLTCCRBXGGIY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042564 -10-10-2022 10:36:49: RUNNING: ConformationEsp - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042575 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: OHNXBYACIOVGBQ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042566 -10-10-2022 10:36:49: RUNNING: ConformationEsp - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042577 -10-10-2022 10:36:49: Submitting task: chg_frag_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: CISPMBXZQNYLKC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042568 -10-10-2022 10:36:49: COMPLETED: ChargeFitting - Fragment: LJDCQQGXLNPEAO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042570 -10-10-2022 10:36:49: RUNNING: ChargeFitting - Fragment: IIIQUEYXCDAEGD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042572 -10-10-2022 10:36:49: RUNNING: ChargeFitting - Fragment: DDMBDFURJHEOSG-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042574 -10-10-2022 10:36:49: RUNNING: ChargeFitting - Fragment: MJZXLJIFSOYQOU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042576 -10-10-2022 10:36:49: RUNNING: ChargeFitting - Fragment: LZRZCEHXAQZTIA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042578 -10-10-2022 10:36:49: Submitting task: esp_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042525 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042526 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042543 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042544 -10-10-2022 10:36:49: COMPLETED: QMin - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042545 -10-10-2022 10:36:50: Submitting task: chg_frag_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:36:50: Submitting task: esp_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:36:50: Submitting task: chg_frag_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:36:51: Submitting task: esp_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:36:51: Submitting task: chg_frag_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:36:51: Submitting task: esp_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:36:52: Submitting task: chg_frag_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:36:52: Submitting task: esp_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:36:52: Submitting task: chg_frag_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:36:53: Submitting task: esp_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:36:53: Submitting task: chg_frag_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:36:53: Submitting task: esp_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:36:54: Submitting task: chg_frag_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:36:54: COMPLETED: ChargeFitting - Fragment: IIIQUEYXCDAEGD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042572 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042563 -10-10-2022 10:36:54: COMPLETED: ChargeFitting - Fragment: DDMBDFURJHEOSG-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042574 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042569 -10-10-2022 10:36:54: COMPLETED: ChargeFitting - Fragment: MJZXLJIFSOYQOU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042576 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042571 -10-10-2022 10:36:54: COMPLETED: ChargeFitting - Fragment: LZRZCEHXAQZTIA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042578 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042573 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: APIRNJQTJSYXTA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042580 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042575 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042582 -10-10-2022 10:36:54: COMPLETED: ConformationEsp - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042577 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: WVZGDHXIWUSKHK-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042584 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042579 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: UQRFZZAOVZWDSA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042586 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042581 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: MUKGYZFIZLFCGL-LJQANCHMSA-N, Parent Molecules: [], SLURM ID: 5042588 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042583 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: WWSYRAJTUUAHEC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042590 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042585 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: MUKGYZFIZLFCGL-IBGZPJMESA-N, Parent Molecules: [], SLURM ID: 5042592 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042587 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: LCUMHIHAYAXPDL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042594 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042589 -10-10-2022 10:36:54: RUNNING: ChargeFitting - Fragment: QOHBWKYBTSWNGX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042596 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042591 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042593 -10-10-2022 10:36:54: RUNNING: ConformationEsp - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042595 -10-10-2022 10:36:54: Submitting task: esp_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:36:54: Submitting task: chg_frag_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:36:55: Submitting task: esp_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:36:55: Submitting task: chg_frag_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:36:55: Submitting task: esp_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:36:56: Submitting task: chg_frag_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:36:56: Submitting task: esp_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:36:57: Submitting task: chg_frag_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:36:57: Submitting task: esp_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:36:57: Submitting task: chg_frag_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:36:58: Submitting task: esp_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:36:58: Submitting task: chg_frag_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:36:58: Submitting task: esp_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:36:59: Submitting task: chg_frag_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:36:59: Submitting task: esp_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: WVZGDHXIWUSKHK-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042584 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042565 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: UQRFZZAOVZWDSA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042586 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042567 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: MUKGYZFIZLFCGL-LJQANCHMSA-N, Parent Molecules: [], SLURM ID: 5042588 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042579 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: WWSYRAJTUUAHEC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042590 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042583 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: MUKGYZFIZLFCGL-IBGZPJMESA-N, Parent Molecules: [], SLURM ID: 5042592 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042585 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: LCUMHIHAYAXPDL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042594 -10-10-2022 10:36:59: COMPLETED: ConformationEsp - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042589 -10-10-2022 10:36:59: COMPLETED: ChargeFitting - Fragment: QOHBWKYBTSWNGX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042596 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042597 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: OMIZKYBIVWGYBC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042598 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042599 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: GEANABGVEPQZHT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042600 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042601 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: DDLOAPULNRJWBM-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042602 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042603 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: KBXKPZZOWBAGTC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042604 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042605 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: ZWTOETHVOACJIW-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042606 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042607 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: BGVLCUOYRCTJCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042608 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042609 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: HAMWSFRMPKMULI-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042610 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042611 -10-10-2022 10:36:59: RUNNING: ChargeFitting - Fragment: UETJKJCLDAZMNX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042612 -10-10-2022 10:36:59: RUNNING: ConformationEsp - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042613 -10-10-2022 10:36:59: Submitting task: chg_frag_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:37:00: Submitting task: esp_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:37:00: Submitting task: chg_frag_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:37:00: Submitting task: esp_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:37:01: Submitting task: chg_frag_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:37:01: Submitting task: esp_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:37:02: Submitting task: chg_frag_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:37:02: Submitting task: esp_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:37:02: Submitting task: chg_mole_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:37:03: Submitting task: chg_mole_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:37:03: Submitting task: chg_mole_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:37:03: Submitting task: chg_mole_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:37:04: Submitting task: chg_mole_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:37:04: Submitting task: chg_mole_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:37:04: Submitting task: chg_mole_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042581 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: APIRNJQTJSYXTA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042580 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042593 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042582 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042595 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: OMIZKYBIVWGYBC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042598 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042597 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: GEANABGVEPQZHT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042600 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042599 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: DDLOAPULNRJWBM-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042602 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042601 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: KBXKPZZOWBAGTC-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042604 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042603 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: ZWTOETHVOACJIW-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042606 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042611 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: BGVLCUOYRCTJCU-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042608 -10-10-2022 10:37:04: COMPLETED: ConformationEsp - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042613 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: HAMWSFRMPKMULI-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042610 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042615 -10-10-2022 10:37:04: COMPLETED: ChargeFitting - Fragment: UETJKJCLDAZMNX-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042612 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042617 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: SCCHIXXWAYEQDD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042614 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042619 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: QZIQKCPFANRCTO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042616 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042621 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: CPFVIABLSKKULA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042618 -10-10-2022 10:37:04: RUNNING: ConformationEsp - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042623 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: MTAMTSBOGRBXGX-AWEZNQCLSA-N, Parent Molecules: [], SLURM ID: 5042620 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Fragment: FGWWXXXOMYTMPD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042622 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042624 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042625 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042626 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042627 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042628 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042629 -10-10-2022 10:37:04: RUNNING: ChargeFitting - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042630 -10-10-2022 10:37:05: Submitting task: chg_mole_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:37:05: Submitting task: chg_mole_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:37:05: Submitting task: chg_mole_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:37:06: Submitting task: chg_mole_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:37:06: Submitting task: chg_mole_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:37:06: Submitting task: chg_mole_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:37:07: Submitting task: chg_mole_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:37:07: Submitting task: chg_mole_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:37:07: Submitting task: chg_mole_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:37:08: Submitting task: chg_mole_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:37:08: Submitting task: chg_mole_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:37:09: Submitting task: chg_mole_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:37:09: Submitting task: chg_mole_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:37:09: Submitting task: chg_mole_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042587 -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042605 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: SCCHIXXWAYEQDD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042614 -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042607 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: QZIQKCPFANRCTO-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042616 -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042609 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: CPFVIABLSKKULA-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042618 -10-10-2022 10:37:10: COMPLETED: ConformationEsp - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042615 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: MTAMTSBOGRBXGX-AWEZNQCLSA-N, Parent Molecules: [], SLURM ID: 5042620 -10-10-2022 10:37:10: COMPLETED: ChargeFitting - Fragment: FGWWXXXOMYTMPD-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5042622 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042631 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042632 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042633 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042634 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042635 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042636 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042637 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042638 -10-10-2022 10:37:10: RUNNING: ChargeFitting - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042639 -10-10-2022 10:37:10: Submitting task: chg_mole_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:37:10: Submitting task: chg_mole_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:37:10: Submitting task: chg_mole_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:37:11: Submitting task: chg_mole_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:37:11: Submitting task: chg_mole_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:37:11: Submitting task: chg_mole_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:37:12: Submitting task: chg_mole_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042640 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042641 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042642 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042643 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042644 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042645 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042646 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042647 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042648 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042649 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042650 -10-10-2022 10:37:15: RUNNING: ChargeFitting - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042651 -10-10-2022 10:37:20: COMPLETED: ConformationEsp - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042591 -10-10-2022 10:37:20: COMPLETED: ConformationEsp - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042623 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042627 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042628 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042629 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042630 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042631 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042632 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042633 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042634 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042635 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042636 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042637 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042638 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042639 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042641 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042642 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042643 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042645 -10-10-2022 10:37:20: COMPLETED: ChargeFitting - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042647 -10-10-2022 10:37:22: Submitting task: chg_mole_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:37:22: Submitting task: chg_mole_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:37:24: Submitting task: bfe_input_ZGPVOHOOXZLRKY-UHFFFAOYSA-N_965cd78368a1b5c4fa96564ac576497c -10-10-2022 10:37:24: Submitting task: bfe_input_DALLTCCRBXGGIY-UHFFFAOYSA-N_99b5dd6fb8e7ded34a973969571c1af2 -10-10-2022 10:37:25: Submitting task: bfe_input_OHNXBYACIOVGBQ-UHFFFAOYSA-N_021e7407f0b5508216e6cf9dfcb9f129 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042644 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042646 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042648 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042649 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042650 -10-10-2022 10:37:25: COMPLETED: ChargeFitting - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042651 -10-10-2022 10:37:25: RUNNING: ChargeFitting - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042652 -10-10-2022 10:37:25: RUNNING: ChargeFitting - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042653 -10-10-2022 10:37:25: Submitting task: bfe_input_LJDCQQGXLNPEAO-UHFFFAOYSA-N_00f1d0104f279477908aa392b602817d -10-10-2022 10:37:25: Submitting task: bfe_input_IIIQUEYXCDAEGD-UHFFFAOYSA-N_e8af83814970f05167163e118ebbdf02 -10-10-2022 10:37:26: Submitting task: bfe_input_LZRZCEHXAQZTIA-UHFFFAOYSA-N_91bb2496894c955903fcca6ab3fc15db -10-10-2022 10:37:26: Submitting task: bfe_input_APIRNJQTJSYXTA-UHFFFAOYSA-N_4a27f96fb420cbc1f7b239a4111f68fd -10-10-2022 10:37:26: Submitting task: bfe_input_ZKGWDQMQMQRGLJ-UHFFFAOYSA-N_0c4406487489008e74ad6a17b8b0998d -10-10-2022 10:37:27: Submitting task: bfe_input_WVZGDHXIWUSKHK-UHFFFAOYSA-N_f4805c7edaad7295b8efe9a393cb0eae -10-10-2022 10:37:27: Submitting task: bfe_input_UQRFZZAOVZWDSA-UHFFFAOYSA-N_04ebaac8a12bb36cecd9edc32255510e -10-10-2022 10:37:27: Submitting task: bfe_input_MUKGYZFIZLFCGL-LJQANCHMSA-N_e6388c068ece0e4950d0ce8b4240209f -10-10-2022 10:37:28: Submitting task: bfe_input_WWSYRAJTUUAHEC-UHFFFAOYSA-N_609d7dadb3d8e56b6577285890780e52 -10-10-2022 10:37:28: Submitting task: bfe_input_MUKGYZFIZLFCGL-IBGZPJMESA-N_e9c9a965a065f063a065654f57866cbd -10-10-2022 10:37:28: Submitting task: bfe_input_DDLOAPULNRJWBM-UHFFFAOYSA-N_5b9bc3659b05d7c8f33420810d53b412 -10-10-2022 10:37:29: Submitting task: bfe_input_KBXKPZZOWBAGTC-UHFFFAOYSA-N_dbbedbe8d6a58d5434d91e4ad5ec4286 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042654 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042655 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042656 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042657 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042658 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042659 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042660 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042661 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042662 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042663 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042664 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042665 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042666 -10-10-2022 10:37:29: RUNNING: BFEInput - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042667 -10-10-2022 10:37:29: Submitting task: bfe_input_BGVLCUOYRCTJCU-UHFFFAOYSA-N_a2806bb9096caac99215c17da9508049 -10-10-2022 10:37:30: Submitting task: bfe_input_SCCHIXXWAYEQDD-UHFFFAOYSA-N_ce6ac47b90c12ad78ca9ea53135ca077 -10-10-2022 10:37:30: Submitting task: bfe_input_MTAMTSBOGRBXGX-AWEZNQCLSA-N_77c4c97f803f293d6518df89e39d4ce1 -10-10-2022 10:37:30: Submitting task: bfe_input_ZWTOETHVOACJIW-UHFFFAOYSA-N_37a8fbb6894683409db9294bbf7a3a79 -10-10-2022 10:37:31: Submitting task: bfe_input_HAMWSFRMPKMULI-UHFFFAOYSA-N_8fd088c95d156ca276329db8b12d005f -10-10-2022 10:37:31: Submitting task: bfe_input_UETJKJCLDAZMNX-UHFFFAOYSA-N_42310391fc3bd8e7e0d95a3b4dd30a54 -10-10-2022 10:37:31: Submitting task: bfe_input_QZIQKCPFANRCTO-UHFFFAOYSA-N_bb1d034cca080868ca19f3a859461e03 -10-10-2022 10:37:32: Submitting task: bfe_input_CPFVIABLSKKULA-UHFFFAOYSA-N_93fec2ce4de46502f27c6f95ae5c29f3 -10-10-2022 10:37:32: Submitting task: bfe_input_FGWWXXXOMYTMPD-UHFFFAOYSA-N_a066fd67d350881543f6adcfe307d54a -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 44, ZGPVOHOOXZLRKY-UHFFFAOYSA-N, SLURM ID: 5042654 -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 26, DALLTCCRBXGGIY-UHFFFAOYSA-N, SLURM ID: 5042655 -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 19, OHNXBYACIOVGBQ-UHFFFAOYSA-N, SLURM ID: 5042656 -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 43, LJDCQQGXLNPEAO-UHFFFAOYSA-N, SLURM ID: 5042657 -10-10-2022 10:37:34: COMPLETED: BFEInput - Molecule: 36, IIIQUEYXCDAEGD-UHFFFAOYSA-N, SLURM ID: 5042658 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042668 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042669 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042670 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042671 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042672 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042673 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042674 -10-10-2022 10:37:34: RUNNING: BFEInput - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042675 -10-10-2022 10:37:35: COMPLETED: ConformationEsp - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042621 -10-10-2022 10:37:35: COMPLETED: ChargeFitting - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042653 -10-10-2022 10:37:37: Submitting task: bfe_input_OMIZKYBIVWGYBC-UHFFFAOYSA-N_688e1999a356092b9f871e5dbea314f7 -10-10-2022 10:37:38: Submitting task: chg_mole_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 21, LZRZCEHXAQZTIA-UHFFFAOYSA-N, SLURM ID: 5042659 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 34, APIRNJQTJSYXTA-UHFFFAOYSA-N, SLURM ID: 5042660 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 18, ZKGWDQMQMQRGLJ-UHFFFAOYSA-N, SLURM ID: 5042661 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 29, WVZGDHXIWUSKHK-UHFFFAOYSA-N, SLURM ID: 5042662 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 23, UQRFZZAOVZWDSA-UHFFFAOYSA-N, SLURM ID: 5042663 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 31, MUKGYZFIZLFCGL-LJQANCHMSA-N, SLURM ID: 5042664 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 45, WWSYRAJTUUAHEC-UHFFFAOYSA-N, SLURM ID: 5042665 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 30, MUKGYZFIZLFCGL-IBGZPJMESA-N, SLURM ID: 5042666 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 15, DDLOAPULNRJWBM-UHFFFAOYSA-N, SLURM ID: 5042667 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 17, KBXKPZZOWBAGTC-UHFFFAOYSA-N, SLURM ID: 5042668 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 22, BGVLCUOYRCTJCU-UHFFFAOYSA-N, SLURM ID: 5042669 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 14, SCCHIXXWAYEQDD-UHFFFAOYSA-N, SLURM ID: 5042670 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 13, MTAMTSBOGRBXGX-AWEZNQCLSA-N, SLURM ID: 5042671 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 24, ZWTOETHVOACJIW-UHFFFAOYSA-N, SLURM ID: 5042672 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 37, HAMWSFRMPKMULI-UHFFFAOYSA-N, SLURM ID: 5042673 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 28, UETJKJCLDAZMNX-UHFFFAOYSA-N, SLURM ID: 5042674 -10-10-2022 10:37:39: COMPLETED: BFEInput - Molecule: 40, QZIQKCPFANRCTO-UHFFFAOYSA-N, SLURM ID: 5042675 -10-10-2022 10:37:39: RUNNING: BFEInput - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042676 -10-10-2022 10:37:39: RUNNING: BFEInput - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042677 -10-10-2022 10:37:39: RUNNING: BFEInput - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042678 -10-10-2022 10:37:44: COMPLETED: BFEInput - Molecule: 38, CPFVIABLSKKULA-UHFFFAOYSA-N, SLURM ID: 5042676 -10-10-2022 10:37:44: COMPLETED: BFEInput - Molecule: 39, FGWWXXXOMYTMPD-UHFFFAOYSA-N, SLURM ID: 5042677 -10-10-2022 10:37:44: COMPLETED: BFEInput - Molecule: 35, OMIZKYBIVWGYBC-UHFFFAOYSA-N, SLURM ID: 5042678 -10-10-2022 10:37:45: COMPLETED: ChargeFitting - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042624 -10-10-2022 10:37:45: RUNNING: ChargeFitting - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042679 -10-10-2022 10:37:48: Submitting task: bfe_input_DDMBDFURJHEOSG-UHFFFAOYSA-N_789add5d31ed81843d48fca6828c2242 -10-10-2022 10:37:49: RUNNING: BFEInput - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042680 -10-10-2022 10:37:50: COMPLETED: ChargeFitting - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042625 -10-10-2022 10:37:50: COMPLETED: ChargeFitting - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042626 -10-10-2022 10:37:50: COMPLETED: ChargeFitting - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042640 -10-10-2022 10:37:50: COMPLETED: ChargeFitting - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042679 -10-10-2022 10:37:53: Submitting task: bfe_input_GPXUGZJCRBUYGZ-INIZCTEOSA-N_79aa10604c41b118f70e856b06c24302 -10-10-2022 10:37:53: Submitting task: bfe_input_MJZXLJIFSOYQOU-UHFFFAOYSA-N_f7d0ba34ad2b45a5b4cdbede492f9d28 -10-10-2022 10:37:54: Submitting task: bfe_input_QOHBWKYBTSWNGX-UHFFFAOYSA-N_48838be879c0844a36b51465b0daa255 -10-10-2022 10:37:54: Submitting task: bfe_input_GEANABGVEPQZHT-UHFFFAOYSA-N_cdafbf4c8631113cd2b76eefcb6699ac -10-10-2022 10:37:55: COMPLETED: ConformationEsp - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042617 -10-10-2022 10:37:55: COMPLETED: ConformationEsp - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042619 -10-10-2022 10:37:55: COMPLETED: ChargeFitting - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042652 -10-10-2022 10:37:58: Submitting task: chg_mole_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:37:58: Submitting task: chg_mole_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:37:59: COMPLETED: BFEInput - Molecule: 25, DDMBDFURJHEOSG-UHFFFAOYSA-N, SLURM ID: 5042680 -10-10-2022 10:37:59: RUNNING: BFEInput - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042681 -10-10-2022 10:37:59: RUNNING: BFEInput - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042682 -10-10-2022 10:37:59: RUNNING: BFEInput - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042683 -10-10-2022 10:37:59: RUNNING: BFEInput - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042684 -10-10-2022 10:37:59: Submitting task: bfe_input_CISPMBXZQNYLKC-UHFFFAOYSA-N_1a812c2a7d5c29729a31a56c00a6e990 -10-10-2022 10:38:00: RUNNING: ChargeFitting - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042686 -10-10-2022 10:38:00: RUNNING: ChargeFitting - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042687 -10-10-2022 10:38:04: COMPLETED: BFEInput - Molecule: 42, GPXUGZJCRBUYGZ-INIZCTEOSA-N, SLURM ID: 5042681 -10-10-2022 10:38:04: COMPLETED: BFEInput - Molecule: 20, MJZXLJIFSOYQOU-UHFFFAOYSA-N, SLURM ID: 5042682 -10-10-2022 10:38:04: COMPLETED: BFEInput - Molecule: 33, QOHBWKYBTSWNGX-UHFFFAOYSA-N, SLURM ID: 5042683 -10-10-2022 10:38:04: COMPLETED: BFEInput - Molecule: 41, GEANABGVEPQZHT-UHFFFAOYSA-N, SLURM ID: 5042684 -10-10-2022 10:38:04: RUNNING: BFEInput - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042688 -10-10-2022 10:38:09: COMPLETED: BFEInput - Molecule: 27, CISPMBXZQNYLKC-UHFFFAOYSA-N, SLURM ID: 5042688 -10-10-2022 10:38:10: COMPLETED: ChargeFitting - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042686 -10-10-2022 10:38:10: COMPLETED: ChargeFitting - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042687 -10-10-2022 10:38:15: Submitting task: bfe_input_JMTPOBLXKZZYCU-UHFFFAOYSA-N_7b6491977127df5afdf0a24d15f33de7 -10-10-2022 10:38:15: Submitting task: bfe_input_LCUMHIHAYAXPDL-UHFFFAOYSA-N_7191837979ed6a29fcab9bf8c0acd169 -10-10-2022 10:38:19: RUNNING: BFEInput - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042690 -10-10-2022 10:38:19: RUNNING: BFEInput - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042691 -10-10-2022 10:38:24: COMPLETED: BFEInput - Molecule: 32, LCUMHIHAYAXPDL-UHFFFAOYSA-N, SLURM ID: 5042691 -10-10-2022 10:38:29: COMPLETED: BFEInput - Molecule: 16, JMTPOBLXKZZYCU-UHFFFAOYSA-N, SLURM ID: 5042690 -10-10-2022 10:38:35: --------------------------------------------------- -All jobs were completed successfully --------------------------------------------------- -The ffengine workflow has finished diff --git a/atm/cdk8/002_ffengine/ffengine_config.yaml b/atm/cdk8/002_ffengine/ffengine_config.yaml deleted file mode 100644 index ca1a166..0000000 --- a/atm/cdk8/002_ffengine/ffengine_config.yaml +++ /dev/null @@ -1,30 +0,0 @@ -common: - debug: false - max_submit_count: 500 - opt_group: 20 - task_log: true -input: - gaff_type: rbfe - input_type: sdf - quick: true - vs_mode: false -slurm_parameter: - Conformation: - cpus-per-task: 2 - exclude: '' - gres: gpu:1 - nodes: 1 - ntasks: 1 - oversubscribe: true - partition: project-gpu - qos: maxjobs - time: '12:00:00' - default: - cpus-per-task: 2 - exclude: '' - nodes: 1 - ntasks: 1 - oversubscribe: true - partition: project-cpu - qos: maxjobs - time: '12:00:00' diff --git a/atm/cdk8/002_ffengine/forcefield/13/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/13/L1.frcmod deleted file mode 100644 index 9727dde..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/L1.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of MTAMTSBOGRBXGX-AWEZNQCLSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 15.999 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 15.999 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 14.007 -ay 14.007 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ad 232.500 1.538 -aa-ae 293.400 1.423 -aa-bl 375.900 1.097 -ab-af 232.500 1.538 -ab-bm 375.900 1.097 -ab-bn 375.900 1.097 -ad-ah 263.800 1.462 -ad-bo 375.900 1.097 -ad-bp 375.900 1.097 -ae-bq 563.500 0.973 -af-ah 263.800 1.462 -af-bs 375.900 1.097 -af-bt 375.900 1.097 -ah-ap 356.200 1.379 -ai-aj 378.600 1.398 -ai-an 378.600 1.398 -ai-ap 272.700 1.491 -aj-ak 378.600 1.398 -aj-ao 365.600 1.364 -ak-aw 378.600 1.398 -ak-bu 395.700 1.086 -an-av 378.600 1.398 -an-bv 395.700 1.086 -ao-bw 563.500 0.973 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-az 308.200 1.456 -aw-ax 349.500 1.384 -ax-ay 300.500 1.356 -ax-bx 535.100 1.010 -ay-az 450.700 1.317 -az-bb 262.600 1.502 -bb-bc 250.300 1.516 -bb-by 375.900 1.097 -bb-bz 375.900 1.097 -bc-bd 378.600 1.398 -bc-bj 378.600 1.398 -bd-bh 378.600 1.398 -bd-cb 395.700 1.086 -bf-bg 378.600 1.398 -bf-bh 378.600 1.398 -bf-ci 395.700 1.086 -bg-bj 378.600 1.398 -bg-bk 250.300 1.516 -bh-cj 395.700 1.086 -bj-ck 395.700 1.086 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 - -ANGLE -aa-ab-af 64.900 111.510 -aa-ab-bm 46.800 109.800 -aa-ab-bn 46.800 109.800 -aa-ad-ah 83.200 111.610 -aa-ad-bo 46.900 109.560 -aa-ad-bp 46.900 109.560 -aa-ae-bq 49.000 107.260 -ab-aa-ad 64.900 111.510 -ab-aa-ae 84.600 110.190 -ab-aa-bl 46.900 109.560 -ab-af-ah 83.200 111.610 -ab-af-bs 46.900 109.560 -ab-af-bt 46.900 109.560 -ad-aa-ae 84.600 110.190 -ad-aa-bl 46.900 109.560 -ad-ah-af 64.900 115.640 -ad-ah-ap 65.300 120.690 -ae-aa-bl 62.500 110.260 -af-ab-bm 46.800 109.800 -af-ab-bn 46.800 109.800 -af-ah-ap 65.300 120.690 -ah-ad-bo 61.500 108.880 -ah-ad-bp 61.500 108.880 -ah-af-bs 61.500 108.880 -ah-af-bt 61.500 108.880 -ah-ap-ai 85.400 115.250 -ah-ap-aq 113.800 123.050 -ai-aj-ak 68.800 120.020 -ai-aj-ao 87.200 119.900 -ai-an-av 68.800 120.020 -ai-an-bv 48.700 119.880 -ai-ap-aq 86.200 122.600 -aj-ai-an 68.800 120.020 -aj-ai-ap 66.400 120.330 -aj-ak-aw 68.800 120.020 -aj-ak-bu 48.700 119.880 -aj-ao-bw 50.700 108.580 -ak-aj-ao 87.200 119.900 -ak-aw-av 68.800 120.020 -ak-aw-ax 87.200 118.340 -an-ai-ap 66.400 120.330 -an-av-aw 68.800 120.020 -an-av-az 67.100 120.790 -av-an-bv 48.700 119.880 -av-aw-ax 87.200 118.340 -av-az-ay 85.300 123.240 -av-az-bb 63.300 126.520 -aw-ak-bu 48.700 119.880 -aw-av-az 67.100 120.790 -aw-ax-ay 85.900 117.850 -aw-ax-bx 47.000 125.540 -ax-ay-az 93.800 103.820 -ay-ax-bx 61.400 119.550 -ay-az-bb 83.900 122.410 -az-bb-bc 65.700 112.880 -az-bb-by 47.700 110.490 -az-bb-bz 47.700 110.490 -bb-bc-bd 65.600 120.770 -bb-bc-bj 65.600 120.770 -bc-bb-by 47.300 110.470 -bc-bb-bz 47.300 110.470 -bc-bd-bh 68.800 120.020 -bc-bd-cb 48.700 119.880 -bc-bj-bg 68.800 120.020 -bc-bj-ck 48.700 119.880 -bd-bc-bj 68.800 120.020 -bd-bh-bf 68.800 120.020 -bd-bh-cj 48.700 119.880 -bf-bg-bj 68.800 120.020 -bf-bg-bk 65.600 120.770 -bf-bh-cj 48.700 119.880 -bg-bf-bh 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-ck 48.700 119.880 -bg-bk-cm 47.300 110.470 -bg-bk-cn 47.300 110.470 -bg-bk-ct 47.300 110.470 -bh-bd-cb 48.700 119.880 -bh-bf-ci 48.700 119.880 -bj-bg-bk 65.600 120.770 -bm-ab-bn 39.000 107.580 -bo-ad-bp 38.800 108.460 -bs-af-bt 38.800 108.460 -by-bb-bz 39.000 107.580 -cm-bk-cn 39.000 107.580 -cm-bk-ct 39.000 107.580 -cn-bk-ct 39.000 107.580 - -DIHE -aa-ab-af-ah 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-ah 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ad 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-bm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ae-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-af-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-af-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-ap-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-ah 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-bo 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-bp 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ad-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ad-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ap-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ad-aa-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ab-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ab-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ap-ai-aj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ap-ai-an 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ao-bw 1 0.835000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ao-bw 1 0.835000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-av-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-ax-ay 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-ax-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ai-aj-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ai-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-az-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-az-bb 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ai-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ak-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-ad-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-ad-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-af-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-af-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ai-an-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ai-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-ay-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-bb 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-av-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bh-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bh-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bh-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bd-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-aa-ab-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ab-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ad-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ad-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ae-bq 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-bd-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aj-an-ai-ap 1.100000 180.000 2.0 -ai-ak-aj-ao 1.100000 180.000 2.0 -aj-aw-ak-bu 1.100000 180.000 2.0 -ai-av-an-bv 1.100000 180.000 2.0 -ah-ai-ap-aq 1.100000 180.000 2.0 -an-aw-av-az 1.100000 180.000 2.0 -ak-av-aw-ax 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -av-ay-az-bb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bh-bd-cb 1.100000 180.000 2.0 -bg-bh-bf-ci 1.100000 180.000 2.0 -bf-bj-bg-bk 1.100000 180.000 2.0 -bd-bf-bh-cj 1.100000 180.000 2.0 -bc-bg-bj-ck 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.90689 0.10780 -ae 1.82001 0.09300 -af 1.90689 0.10780 -ah 1.78522 0.16360 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.82001 0.09300 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.89931 0.09410 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.35930 0.02080 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 0.30189 0.00470 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.30189 0.00470 -bx 0.62100 0.01000 -by 1.45931 0.02080 -bz 1.45931 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/13/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/13/L1.mol2 deleted file mode 100644 index 24f3b5a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/L1.mol2 +++ /dev/null @@ -1,106 +0,0 @@ -@MOLECULE -L1 -47 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.209 12.942 -10.970 aa 1 L1 0.194828 - 2 C2 -2.190 14.467 -10.942 ab 1 L1 -0.039904 - 3 C3 -3.699 12.588 -10.838 ad 1 L1 0.024468 - 4 O1 -1.683 12.474 -12.180 ae 1 L1 -0.701364 - 5 C4 -3.511 14.914 -11.609 af 1 L1 0.027771 - 6 N1 -4.344 13.720 -11.524 ah 1 L1 -0.343599 - 7 C5 -6.353 12.360 -12.034 ai 1 L1 -0.054091 - 8 C6 -6.973 11.756 -13.137 aj 1 L1 0.249569 - 9 C7 -7.710 10.563 -13.034 ak 1 L1 -0.299982 - 10 C8 -6.500 11.806 -10.749 an 1 L1 -0.243806 - 11 O2 -6.851 12.307 -14.382 ao 1 L1 -0.605337 - 12 C9 -5.538 13.638 -12.200 ap 1 L1 0.679714 - 13 O3 -5.950 14.544 -12.918 aq 1 L1 -0.609476 - 14 C10 -7.231 10.616 -10.613 av 1 L1 0.047386 - 15 C11 -7.808 10.011 -11.752 aw 1 L1 0.070752 - 16 N2 -8.420 8.867 -11.288 ax 1 L1 -0.027791 - 17 N3 -8.285 8.740 -9.976 ay 1 L1 -0.426650 - 18 C12 -7.605 9.747 -9.514 az 1 L1 0.101246 - 19 C13 -7.326 9.895 -8.024 bb 1 L1 0.032077 - 20 C14 -5.960 10.480 -7.735 bc 1 L1 0.092238 - 21 C15 -4.808 9.760 -8.049 bd 1 L1 -0.202550 - 22 C16 -3.436 11.581 -7.242 bf 1 L1 -0.200129 - 23 C17 -4.583 12.306 -6.923 bg 1 L1 0.148357 - 24 C18 -3.548 10.311 -7.802 bh 1 L1 -0.140028 - 25 C19 -5.847 11.754 -7.167 bj 1 L1 -0.254612 - 26 C20 -4.465 13.695 -6.324 bk 1 L1 -0.240808 - 27 H1 -1.613 12.484 -10.162 bl 1 L1 0.024012 - 28 H2 -2.155 14.818 -9.925 bm 1 L1 0.030123 - 29 H3 -1.316 14.898 -11.457 bn 1 L1 0.030123 - 30 H4 -3.946 12.568 -9.774 bo 1 L1 0.077203 - 31 H5 -3.874 11.602 -11.300 bp 1 L1 0.077203 - 32 H6 -0.832 12.897 -12.331 bq 1 L1 0.467460 - 33 H7 -3.314 15.210 -12.638 bs 1 L1 0.050033 - 34 H8 -3.941 15.745 -11.042 bt 1 L1 0.050033 - 35 H9 -8.176 10.101 -13.896 bu 1 L1 0.138217 - 36 H10 -6.059 12.279 -9.876 bv 1 L1 0.156121 - 37 H11 -7.383 11.857 -15.046 bw 1 L1 0.479600 - 38 H12 -8.926 8.174 -11.831 bx 1 L1 0.283133 - 39 H13 -8.095 10.528 -7.580 by 1 L1 0.039418 - 40 H14 -7.423 8.916 -7.519 bz 1 L1 0.039418 - 41 H15 -4.883 8.777 -8.490 cb 1 L1 0.129529 - 42 H16 -2.458 12.002 -7.053 ci 1 L1 0.137733 - 43 H17 -2.653 9.749 -8.047 cj 1 L1 0.134712 - 44 H18 -6.737 12.319 -6.923 ck 1 L1 0.139261 - 45 H19 -3.536 14.175 -6.630 cm 1 L1 0.079463 - 46 H20 -4.503 13.656 -5.233 cn 1 L1 0.079463 - 47 H21 -5.273 14.330 -6.681 ct 1 L1 0.079463 -@BOND - 1 1 2 1 - 2 1 3 1 - 3 1 4 1 - 4 1 27 1 - 5 2 5 1 - 6 2 28 1 - 7 2 29 1 - 8 3 6 1 - 9 3 30 1 - 10 3 31 1 - 11 4 32 1 - 12 5 6 1 - 13 5 33 1 - 14 5 34 1 - 15 6 12 1 - 16 7 8 2 - 17 7 10 1 - 18 7 12 1 - 19 8 9 1 - 20 8 11 1 - 21 9 15 2 - 22 9 35 1 - 23 10 14 2 - 24 10 36 1 - 25 11 37 1 - 26 12 13 2 - 27 14 15 1 - 28 14 18 1 - 29 15 16 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 18 19 1 - 34 19 20 1 - 35 19 39 1 - 36 19 40 1 - 37 20 21 2 - 38 20 25 1 - 39 21 24 1 - 40 21 41 1 - 41 22 23 1 - 42 22 24 2 - 43 22 42 1 - 44 23 25 2 - 45 23 26 1 - 46 24 43 1 - 47 25 44 1 - 48 26 45 1 - 49 26 46 1 - 50 26 47 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/13/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/13/L2.frcmod deleted file mode 100644 index 9727dde..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/L2.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of MTAMTSBOGRBXGX-AWEZNQCLSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 15.999 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 15.999 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 14.007 -ay 14.007 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ad 232.500 1.538 -aa-ae 293.400 1.423 -aa-bl 375.900 1.097 -ab-af 232.500 1.538 -ab-bm 375.900 1.097 -ab-bn 375.900 1.097 -ad-ah 263.800 1.462 -ad-bo 375.900 1.097 -ad-bp 375.900 1.097 -ae-bq 563.500 0.973 -af-ah 263.800 1.462 -af-bs 375.900 1.097 -af-bt 375.900 1.097 -ah-ap 356.200 1.379 -ai-aj 378.600 1.398 -ai-an 378.600 1.398 -ai-ap 272.700 1.491 -aj-ak 378.600 1.398 -aj-ao 365.600 1.364 -ak-aw 378.600 1.398 -ak-bu 395.700 1.086 -an-av 378.600 1.398 -an-bv 395.700 1.086 -ao-bw 563.500 0.973 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-az 308.200 1.456 -aw-ax 349.500 1.384 -ax-ay 300.500 1.356 -ax-bx 535.100 1.010 -ay-az 450.700 1.317 -az-bb 262.600 1.502 -bb-bc 250.300 1.516 -bb-by 375.900 1.097 -bb-bz 375.900 1.097 -bc-bd 378.600 1.398 -bc-bj 378.600 1.398 -bd-bh 378.600 1.398 -bd-cb 395.700 1.086 -bf-bg 378.600 1.398 -bf-bh 378.600 1.398 -bf-ci 395.700 1.086 -bg-bj 378.600 1.398 -bg-bk 250.300 1.516 -bh-cj 395.700 1.086 -bj-ck 395.700 1.086 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 - -ANGLE -aa-ab-af 64.900 111.510 -aa-ab-bm 46.800 109.800 -aa-ab-bn 46.800 109.800 -aa-ad-ah 83.200 111.610 -aa-ad-bo 46.900 109.560 -aa-ad-bp 46.900 109.560 -aa-ae-bq 49.000 107.260 -ab-aa-ad 64.900 111.510 -ab-aa-ae 84.600 110.190 -ab-aa-bl 46.900 109.560 -ab-af-ah 83.200 111.610 -ab-af-bs 46.900 109.560 -ab-af-bt 46.900 109.560 -ad-aa-ae 84.600 110.190 -ad-aa-bl 46.900 109.560 -ad-ah-af 64.900 115.640 -ad-ah-ap 65.300 120.690 -ae-aa-bl 62.500 110.260 -af-ab-bm 46.800 109.800 -af-ab-bn 46.800 109.800 -af-ah-ap 65.300 120.690 -ah-ad-bo 61.500 108.880 -ah-ad-bp 61.500 108.880 -ah-af-bs 61.500 108.880 -ah-af-bt 61.500 108.880 -ah-ap-ai 85.400 115.250 -ah-ap-aq 113.800 123.050 -ai-aj-ak 68.800 120.020 -ai-aj-ao 87.200 119.900 -ai-an-av 68.800 120.020 -ai-an-bv 48.700 119.880 -ai-ap-aq 86.200 122.600 -aj-ai-an 68.800 120.020 -aj-ai-ap 66.400 120.330 -aj-ak-aw 68.800 120.020 -aj-ak-bu 48.700 119.880 -aj-ao-bw 50.700 108.580 -ak-aj-ao 87.200 119.900 -ak-aw-av 68.800 120.020 -ak-aw-ax 87.200 118.340 -an-ai-ap 66.400 120.330 -an-av-aw 68.800 120.020 -an-av-az 67.100 120.790 -av-an-bv 48.700 119.880 -av-aw-ax 87.200 118.340 -av-az-ay 85.300 123.240 -av-az-bb 63.300 126.520 -aw-ak-bu 48.700 119.880 -aw-av-az 67.100 120.790 -aw-ax-ay 85.900 117.850 -aw-ax-bx 47.000 125.540 -ax-ay-az 93.800 103.820 -ay-ax-bx 61.400 119.550 -ay-az-bb 83.900 122.410 -az-bb-bc 65.700 112.880 -az-bb-by 47.700 110.490 -az-bb-bz 47.700 110.490 -bb-bc-bd 65.600 120.770 -bb-bc-bj 65.600 120.770 -bc-bb-by 47.300 110.470 -bc-bb-bz 47.300 110.470 -bc-bd-bh 68.800 120.020 -bc-bd-cb 48.700 119.880 -bc-bj-bg 68.800 120.020 -bc-bj-ck 48.700 119.880 -bd-bc-bj 68.800 120.020 -bd-bh-bf 68.800 120.020 -bd-bh-cj 48.700 119.880 -bf-bg-bj 68.800 120.020 -bf-bg-bk 65.600 120.770 -bf-bh-cj 48.700 119.880 -bg-bf-bh 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-ck 48.700 119.880 -bg-bk-cm 47.300 110.470 -bg-bk-cn 47.300 110.470 -bg-bk-ct 47.300 110.470 -bh-bd-cb 48.700 119.880 -bh-bf-ci 48.700 119.880 -bj-bg-bk 65.600 120.770 -bm-ab-bn 39.000 107.580 -bo-ad-bp 38.800 108.460 -bs-af-bt 38.800 108.460 -by-bb-bz 39.000 107.580 -cm-bk-cn 39.000 107.580 -cm-bk-ct 39.000 107.580 -cn-bk-ct 39.000 107.580 - -DIHE -aa-ab-af-ah 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-ah 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ad 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-bm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ae-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-af-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-af-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-ap-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-ah 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-bo 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-bp 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ad-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ad-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ap-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ad-aa-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ab-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ab-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ap-ai-aj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ap-ai-an 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ao-bw 1 0.835000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ao-bw 1 0.835000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-av-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-ax-ay 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-ax-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ai-aj-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ai-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-az-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-az-bb 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ai-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ak-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-ad-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-ad-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-af-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-af-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ai-an-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ai-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-ay-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-bb 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-av-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bh-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bh-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bh-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bd-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-aa-ab-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ab-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ad-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ad-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ae-bq 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-bd-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aj-an-ai-ap 1.100000 180.000 2.0 -ai-ak-aj-ao 1.100000 180.000 2.0 -aj-aw-ak-bu 1.100000 180.000 2.0 -ai-av-an-bv 1.100000 180.000 2.0 -ah-ai-ap-aq 1.100000 180.000 2.0 -an-aw-av-az 1.100000 180.000 2.0 -ak-av-aw-ax 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -av-ay-az-bb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bh-bd-cb 1.100000 180.000 2.0 -bg-bh-bf-ci 1.100000 180.000 2.0 -bf-bj-bg-bk 1.100000 180.000 2.0 -bd-bf-bh-cj 1.100000 180.000 2.0 -bc-bg-bj-ck 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.90689 0.10780 -ae 1.82001 0.09300 -af 1.90689 0.10780 -ah 1.78522 0.16360 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.82001 0.09300 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.89931 0.09410 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.35930 0.02080 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 0.30189 0.00470 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.30189 0.00470 -bx 0.62100 0.01000 -by 1.45931 0.02080 -bz 1.45931 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/13/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/13/L2.mol2 deleted file mode 100644 index b7c00a9..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/L2.mol2 +++ /dev/null @@ -1,106 +0,0 @@ -@MOLECULE -L2 -47 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.209 12.942 -10.970 aa 1 L2 0.194828 - 2 C2 -2.190 14.467 -10.942 ab 1 L2 -0.039904 - 3 C3 -3.699 12.588 -10.838 ad 1 L2 0.024468 - 4 O1 -1.683 12.474 -12.180 ae 1 L2 -0.701364 - 5 C4 -3.511 14.914 -11.609 af 1 L2 0.027771 - 6 N1 -4.344 13.720 -11.524 ah 1 L2 -0.343599 - 7 C5 -6.353 12.360 -12.034 ai 1 L2 -0.054091 - 8 C6 -6.973 11.756 -13.137 aj 1 L2 0.249569 - 9 C7 -7.710 10.563 -13.034 ak 1 L2 -0.299982 - 10 C8 -6.500 11.806 -10.749 an 1 L2 -0.243806 - 11 O2 -6.851 12.307 -14.382 ao 1 L2 -0.605337 - 12 C9 -5.538 13.638 -12.200 ap 1 L2 0.679714 - 13 O3 -5.950 14.544 -12.918 aq 1 L2 -0.609476 - 14 C10 -7.231 10.616 -10.613 av 1 L2 0.047386 - 15 C11 -7.808 10.011 -11.752 aw 1 L2 0.070752 - 16 N2 -8.420 8.867 -11.288 ax 1 L2 -0.027791 - 17 N3 -8.285 8.740 -9.976 ay 1 L2 -0.426650 - 18 C12 -7.605 9.747 -9.514 az 1 L2 0.101246 - 19 C13 -7.326 9.895 -8.024 bb 1 L2 0.032077 - 20 C14 -5.960 10.480 -7.735 bc 1 L2 0.092238 - 21 C15 -4.808 9.760 -8.049 bd 1 L2 -0.202550 - 22 C16 -3.436 11.581 -7.242 bf 1 L2 -0.200129 - 23 C17 -4.583 12.306 -6.923 bg 1 L2 0.148357 - 24 C18 -3.548 10.311 -7.802 bh 1 L2 -0.140028 - 25 C19 -5.847 11.754 -7.167 bj 1 L2 -0.254612 - 26 C20 -4.465 13.695 -6.324 bk 1 L2 -0.240808 - 27 H1 -1.613 12.484 -10.162 bl 1 L2 0.024012 - 28 H2 -2.155 14.818 -9.925 bm 1 L2 0.030123 - 29 H3 -1.316 14.898 -11.457 bn 1 L2 0.030123 - 30 H4 -3.946 12.568 -9.774 bo 1 L2 0.077203 - 31 H5 -3.874 11.602 -11.300 bp 1 L2 0.077203 - 32 H6 -0.832 12.897 -12.331 bq 1 L2 0.467460 - 33 H7 -3.314 15.210 -12.638 bs 1 L2 0.050033 - 34 H8 -3.941 15.745 -11.042 bt 1 L2 0.050033 - 35 H9 -8.176 10.101 -13.896 bu 1 L2 0.138217 - 36 H10 -6.059 12.279 -9.876 bv 1 L2 0.156121 - 37 H11 -7.383 11.857 -15.046 bw 1 L2 0.479600 - 38 H12 -8.926 8.174 -11.831 bx 1 L2 0.283133 - 39 H13 -8.095 10.528 -7.580 by 1 L2 0.039418 - 40 H14 -7.423 8.916 -7.519 bz 1 L2 0.039418 - 41 H15 -4.883 8.777 -8.490 cb 1 L2 0.129529 - 42 H16 -2.458 12.002 -7.053 ci 1 L2 0.137733 - 43 H17 -2.653 9.749 -8.047 cj 1 L2 0.134712 - 44 H18 -6.737 12.319 -6.923 ck 1 L2 0.139261 - 45 H19 -3.536 14.175 -6.630 cm 1 L2 0.079463 - 46 H20 -4.503 13.656 -5.233 cn 1 L2 0.079463 - 47 H21 -5.273 14.330 -6.681 ct 1 L2 0.079463 -@BOND - 1 1 2 1 - 2 1 3 1 - 3 1 4 1 - 4 1 27 1 - 5 2 5 1 - 6 2 28 1 - 7 2 29 1 - 8 3 6 1 - 9 3 30 1 - 10 3 31 1 - 11 4 32 1 - 12 5 6 1 - 13 5 33 1 - 14 5 34 1 - 15 6 12 1 - 16 7 8 2 - 17 7 10 1 - 18 7 12 1 - 19 8 9 1 - 20 8 11 1 - 21 9 15 2 - 22 9 35 1 - 23 10 14 2 - 24 10 36 1 - 25 11 37 1 - 26 12 13 2 - 27 14 15 1 - 28 14 18 1 - 29 15 16 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 18 19 1 - 34 19 20 1 - 35 19 39 1 - 36 19 40 1 - 37 20 21 2 - 38 20 25 1 - 39 21 24 1 - 40 21 41 1 - 41 22 23 1 - 42 22 24 2 - 43 22 42 1 - 44 23 25 2 - 45 23 26 1 - 46 24 43 1 - 47 25 44 1 - 48 26 45 1 - 49 26 46 1 - 50 26 47 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/13/leaprc_header b/atm/cdk8/002_ffengine/forcefield/13/leaprc_header deleted file mode 100644 index 5c3ca1c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/leaprc_header +++ /dev/null @@ -1,50 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "C" "sp3" } - { "ae" "O" "sp3" } - { "af" "C" "sp3" } - { "ah" "N" "sp3" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "O" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "N" "sp3" } - { "ay" "N" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp3" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp3" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/13/ligand.ac b/atm/cdk8/002_ffengine/forcefield/13/ligand.ac deleted file mode 100644 index 745c1d0..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/ligand.ac +++ /dev/null @@ -1,99 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C20 N3 O3 -ATOM 1 C1 MOL 1 -2.209 12.942 -10.970 0.000000 c3 -ATOM 2 C2 MOL 1 -2.190 14.467 -10.942 0.000000 c3 -ATOM 3 C3 MOL 1 -3.699 12.588 -10.838 0.000000 c3 -ATOM 4 O1 MOL 1 -1.683 12.474 -12.180 0.000000 oh -ATOM 5 C4 MOL 1 -3.511 14.914 -11.609 0.000000 c3 -ATOM 6 N1 MOL 1 -4.344 13.720 -11.524 0.000000 n -ATOM 7 C5 MOL 1 -6.353 12.360 -12.034 0.000000 ca -ATOM 8 C6 MOL 1 -6.973 11.756 -13.137 0.000000 ca -ATOM 9 C7 MOL 1 -7.710 10.563 -13.034 0.000000 ca -ATOM 10 C8 MOL 1 -6.500 11.806 -10.749 0.000000 ca -ATOM 11 O2 MOL 1 -6.851 12.307 -14.382 0.000000 oh -ATOM 12 C9 MOL 1 -5.538 13.638 -12.200 0.000000 c -ATOM 13 O3 MOL 1 -5.950 14.544 -12.918 0.000000 o -ATOM 14 C10 MOL 1 -7.231 10.616 -10.613 0.000000 ca -ATOM 15 C11 MOL 1 -7.808 10.011 -11.752 0.000000 ca -ATOM 16 N2 MOL 1 -8.420 8.867 -11.288 0.000000 na -ATOM 17 N3 MOL 1 -8.285 8.740 -9.976 0.000000 nc -ATOM 18 C12 MOL 1 -7.605 9.747 -9.514 0.000000 cd -ATOM 19 C13 MOL 1 -7.326 9.895 -8.024 0.000000 c3 -ATOM 20 C14 MOL 1 -5.960 10.480 -7.735 0.000000 ca -ATOM 21 C15 MOL 1 -4.808 9.760 -8.049 0.000000 ca -ATOM 22 C16 MOL 1 -3.436 11.581 -7.242 0.000000 ca -ATOM 23 C17 MOL 1 -4.583 12.306 -6.923 0.000000 ca -ATOM 24 C18 MOL 1 -3.548 10.311 -7.802 0.000000 ca -ATOM 25 C19 MOL 1 -5.847 11.754 -7.167 0.000000 ca -ATOM 26 C20 MOL 1 -4.465 13.695 -6.324 0.000000 c3 -ATOM 27 H1 MOL 1 -1.613 12.484 -10.162 0.000000 h1 -ATOM 28 H2 MOL 1 -2.155 14.818 -9.925 0.000000 hc -ATOM 29 H3 MOL 1 -1.316 14.898 -11.457 0.000000 hc -ATOM 30 H4 MOL 1 -3.946 12.568 -9.774 0.000000 h1 -ATOM 31 H5 MOL 1 -3.874 11.602 -11.300 0.000000 h1 -ATOM 32 H6 MOL 1 -0.832 12.897 -12.331 0.000000 ho -ATOM 33 H7 MOL 1 -3.314 15.210 -12.638 0.000000 h1 -ATOM 34 H8 MOL 1 -3.941 15.745 -11.042 0.000000 h1 -ATOM 35 H9 MOL 1 -8.176 10.101 -13.896 0.000000 ha -ATOM 36 H10 MOL 1 -6.059 12.279 -9.876 0.000000 ha -ATOM 37 H11 MOL 1 -7.383 11.857 -15.046 0.000000 ho -ATOM 38 H12 MOL 1 -8.926 8.174 -11.831 0.000000 hn -ATOM 39 H13 MOL 1 -8.095 10.528 -7.580 0.000000 hc -ATOM 40 H14 MOL 1 -7.423 8.916 -7.519 0.000000 hc -ATOM 41 H15 MOL 1 -4.883 8.777 -8.490 0.000000 ha -ATOM 42 H16 MOL 1 -2.458 12.002 -7.053 0.000000 ha -ATOM 43 H17 MOL 1 -2.653 9.749 -8.047 0.000000 ha -ATOM 44 H18 MOL 1 -6.737 12.319 -6.923 0.000000 ha -ATOM 45 H19 MOL 1 -3.536 14.175 -6.630 0.000000 hc -ATOM 46 H20 MOL 1 -4.503 13.656 -5.233 0.000000 hc -ATOM 47 H21 MOL 1 -5.273 14.330 -6.681 0.000000 hc -BOND 1 1 2 1 C1 C2 -BOND 2 1 3 1 C1 C3 -BOND 3 1 4 1 C1 O1 -BOND 4 1 27 1 C1 H1 -BOND 5 2 5 1 C2 C4 -BOND 6 2 28 1 C2 H2 -BOND 7 2 29 1 C2 H3 -BOND 8 3 6 1 C3 N1 -BOND 9 3 30 1 C3 H4 -BOND 10 3 31 1 C3 H5 -BOND 11 4 32 1 O1 H6 -BOND 12 5 6 1 C4 N1 -BOND 13 5 33 1 C4 H7 -BOND 14 5 34 1 C4 H8 -BOND 15 6 12 1 N1 C9 -BOND 16 7 8 7 C5 C6 -BOND 17 7 10 8 C5 C8 -BOND 18 7 12 1 C5 C9 -BOND 19 8 9 8 C6 C7 -BOND 20 8 11 1 C6 O2 -BOND 21 9 15 7 C7 C11 -BOND 22 9 35 1 C7 H9 -BOND 23 10 14 7 C8 C10 -BOND 24 10 36 1 C8 H10 -BOND 25 11 37 1 O2 H11 -BOND 26 12 13 2 C9 O3 -BOND 27 14 15 8 C10 C11 -BOND 28 14 18 1 C10 C12 -BOND 29 15 16 1 C11 N2 -BOND 30 16 17 1 N2 N3 -BOND 31 16 38 1 N2 H12 -BOND 32 17 18 2 N3 C12 -BOND 33 18 19 1 C12 C13 -BOND 34 19 20 1 C13 C14 -BOND 35 19 39 1 C13 H13 -BOND 36 19 40 1 C13 H14 -BOND 37 20 21 7 C14 C15 -BOND 38 20 25 8 C14 C19 -BOND 39 21 24 8 C15 C18 -BOND 40 21 41 1 C15 H15 -BOND 41 22 23 8 C16 C17 -BOND 42 22 24 7 C16 C18 -BOND 43 22 42 1 C16 H16 -BOND 44 23 25 7 C17 C19 -BOND 45 23 26 1 C17 C20 -BOND 46 24 43 1 C18 H17 -BOND 47 25 44 1 C19 H18 -BOND 48 26 45 1 C20 H19 -BOND 49 26 46 1 C20 H20 -BOND 50 26 47 1 C20 H21 diff --git a/atm/cdk8/002_ffengine/forcefield/13/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/13/ligand.stxff deleted file mode 100644 index 7bfd07b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/ligand.stxff +++ /dev/null @@ -1,144 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan - -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 oh harmonic 1.423 293.40 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca oh harmonic 1.364 365.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm na nc harmonic 1.356 300.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm c3 cd harmonic 1.502 262.60 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan - -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 oh ho harmonic 107.260 49.000 gaff nan nan -angleterm c3 c3 oh harmonic 110.190 84.600 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 oh harmonic 110.260 62.500 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca oh harmonic 119.900 87.200 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca oh ho harmonic 108.580 50.700 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm c3 cd ca harmonic 126.520 63.300 gaff nan nan -angleterm ca na nc harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm cd nc na harmonic 103.820 93.800 gaff nan nan -angleterm hn na nc harmonic 119.550 61.400 gaff nan nan -angleterm c3 cd nc harmonic 122.410 83.900 gaff nan nan -angleterm ca c3 cd harmonic 112.880 65.700 gaff nan nan -angleterm cd c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 c3 n amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm c3 c3 oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 oh amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 oh amber 0.5100 0.0000 0.1800 0.0000 gaff nan nan -dihedralterm n c3 c3 oh amber 0.0000 0.0000 0.1010 0.0000 gaff nan nan -dihedralterm h1 c3 c3 oh amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca oh ho amber 0.0000 0.8350 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nc amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca oh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca oh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca oh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cd ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cd ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 cd nc na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cd nc amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cd nc amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 oh ho amber 0.0000 0.0000 0.1130 0.0000 gaff nan nan -dihedralterm hc c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hn na nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan - -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca oh amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca hn na nc amber 1.1 gaff nan nan -improperterm c3 ca cd nc amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/13/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/13/vacuum.frcmod deleted file mode 100644 index 9727dde..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/vacuum.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of MTAMTSBOGRBXGX-AWEZNQCLSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 15.999 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 15.999 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 14.007 -ay 14.007 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ad 232.500 1.538 -aa-ae 293.400 1.423 -aa-bl 375.900 1.097 -ab-af 232.500 1.538 -ab-bm 375.900 1.097 -ab-bn 375.900 1.097 -ad-ah 263.800 1.462 -ad-bo 375.900 1.097 -ad-bp 375.900 1.097 -ae-bq 563.500 0.973 -af-ah 263.800 1.462 -af-bs 375.900 1.097 -af-bt 375.900 1.097 -ah-ap 356.200 1.379 -ai-aj 378.600 1.398 -ai-an 378.600 1.398 -ai-ap 272.700 1.491 -aj-ak 378.600 1.398 -aj-ao 365.600 1.364 -ak-aw 378.600 1.398 -ak-bu 395.700 1.086 -an-av 378.600 1.398 -an-bv 395.700 1.086 -ao-bw 563.500 0.973 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-az 308.200 1.456 -aw-ax 349.500 1.384 -ax-ay 300.500 1.356 -ax-bx 535.100 1.010 -ay-az 450.700 1.317 -az-bb 262.600 1.502 -bb-bc 250.300 1.516 -bb-by 375.900 1.097 -bb-bz 375.900 1.097 -bc-bd 378.600 1.398 -bc-bj 378.600 1.398 -bd-bh 378.600 1.398 -bd-cb 395.700 1.086 -bf-bg 378.600 1.398 -bf-bh 378.600 1.398 -bf-ci 395.700 1.086 -bg-bj 378.600 1.398 -bg-bk 250.300 1.516 -bh-cj 395.700 1.086 -bj-ck 395.700 1.086 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 - -ANGLE -aa-ab-af 64.900 111.510 -aa-ab-bm 46.800 109.800 -aa-ab-bn 46.800 109.800 -aa-ad-ah 83.200 111.610 -aa-ad-bo 46.900 109.560 -aa-ad-bp 46.900 109.560 -aa-ae-bq 49.000 107.260 -ab-aa-ad 64.900 111.510 -ab-aa-ae 84.600 110.190 -ab-aa-bl 46.900 109.560 -ab-af-ah 83.200 111.610 -ab-af-bs 46.900 109.560 -ab-af-bt 46.900 109.560 -ad-aa-ae 84.600 110.190 -ad-aa-bl 46.900 109.560 -ad-ah-af 64.900 115.640 -ad-ah-ap 65.300 120.690 -ae-aa-bl 62.500 110.260 -af-ab-bm 46.800 109.800 -af-ab-bn 46.800 109.800 -af-ah-ap 65.300 120.690 -ah-ad-bo 61.500 108.880 -ah-ad-bp 61.500 108.880 -ah-af-bs 61.500 108.880 -ah-af-bt 61.500 108.880 -ah-ap-ai 85.400 115.250 -ah-ap-aq 113.800 123.050 -ai-aj-ak 68.800 120.020 -ai-aj-ao 87.200 119.900 -ai-an-av 68.800 120.020 -ai-an-bv 48.700 119.880 -ai-ap-aq 86.200 122.600 -aj-ai-an 68.800 120.020 -aj-ai-ap 66.400 120.330 -aj-ak-aw 68.800 120.020 -aj-ak-bu 48.700 119.880 -aj-ao-bw 50.700 108.580 -ak-aj-ao 87.200 119.900 -ak-aw-av 68.800 120.020 -ak-aw-ax 87.200 118.340 -an-ai-ap 66.400 120.330 -an-av-aw 68.800 120.020 -an-av-az 67.100 120.790 -av-an-bv 48.700 119.880 -av-aw-ax 87.200 118.340 -av-az-ay 85.300 123.240 -av-az-bb 63.300 126.520 -aw-ak-bu 48.700 119.880 -aw-av-az 67.100 120.790 -aw-ax-ay 85.900 117.850 -aw-ax-bx 47.000 125.540 -ax-ay-az 93.800 103.820 -ay-ax-bx 61.400 119.550 -ay-az-bb 83.900 122.410 -az-bb-bc 65.700 112.880 -az-bb-by 47.700 110.490 -az-bb-bz 47.700 110.490 -bb-bc-bd 65.600 120.770 -bb-bc-bj 65.600 120.770 -bc-bb-by 47.300 110.470 -bc-bb-bz 47.300 110.470 -bc-bd-bh 68.800 120.020 -bc-bd-cb 48.700 119.880 -bc-bj-bg 68.800 120.020 -bc-bj-ck 48.700 119.880 -bd-bc-bj 68.800 120.020 -bd-bh-bf 68.800 120.020 -bd-bh-cj 48.700 119.880 -bf-bg-bj 68.800 120.020 -bf-bg-bk 65.600 120.770 -bf-bh-cj 48.700 119.880 -bg-bf-bh 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-ck 48.700 119.880 -bg-bk-cm 47.300 110.470 -bg-bk-cn 47.300 110.470 -bg-bk-ct 47.300 110.470 -bh-bd-cb 48.700 119.880 -bh-bf-ci 48.700 119.880 -bj-bg-bk 65.600 120.770 -bm-ab-bn 39.000 107.580 -bo-ad-bp 38.800 108.460 -bs-af-bt 38.800 108.460 -by-bb-bz 39.000 107.580 -cm-bk-cn 39.000 107.580 -cm-bk-ct 39.000 107.580 -cn-bk-ct 39.000 107.580 - -DIHE -aa-ab-af-ah 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-ah 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ad 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-bm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ae-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-af-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-af-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-ap-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-ah 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-bo 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-bp 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ad-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ad-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ap-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ad-aa-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ab-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ab-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ap-ai-aj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ap-ai-an 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ao-bw 1 0.835000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ao-bw 1 0.835000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-av-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-ax-ay 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-ax-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ai-aj-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ai-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-az-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-az-bb 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ai-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ak-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-ad-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-ad-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-af-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-af-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ai-an-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ai-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-ay-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-bb 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-av-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bh-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bh-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bh-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bd-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-aa-ab-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ab-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ad-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ad-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ae-bq 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-bd-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aj-an-ai-ap 1.100000 180.000 2.0 -ai-ak-aj-ao 1.100000 180.000 2.0 -aj-aw-ak-bu 1.100000 180.000 2.0 -ai-av-an-bv 1.100000 180.000 2.0 -ah-ai-ap-aq 1.100000 180.000 2.0 -an-aw-av-az 1.100000 180.000 2.0 -ak-av-aw-ax 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -av-ay-az-bb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bh-bd-cb 1.100000 180.000 2.0 -bg-bh-bf-ci 1.100000 180.000 2.0 -bf-bj-bg-bk 1.100000 180.000 2.0 -bd-bf-bh-cj 1.100000 180.000 2.0 -bc-bg-bj-ck 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.90689 0.10780 -ae 1.82001 0.09300 -af 1.90689 0.10780 -ah 1.78522 0.16360 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.82001 0.09300 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.89931 0.09410 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.35930 0.02080 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 0.30189 0.00470 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.30189 0.00470 -bx 0.62100 0.01000 -by 1.45931 0.02080 -bz 1.45931 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/13/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/13/vacuum.mol2 deleted file mode 100644 index 726243e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/vacuum.mol2 +++ /dev/null @@ -1,106 +0,0 @@ -@MOLECULE -LIG -47 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.209 12.942 -10.970 aa 1 LIG 0.194828 - 2 C2 -2.190 14.467 -10.942 ab 1 LIG -0.039904 - 3 C3 -3.699 12.588 -10.838 ad 1 LIG 0.024468 - 4 O1 -1.683 12.474 -12.180 ae 1 LIG -0.701364 - 5 C4 -3.511 14.914 -11.609 af 1 LIG 0.027771 - 6 N1 -4.344 13.720 -11.524 ah 1 LIG -0.343599 - 7 C5 -6.353 12.360 -12.034 ai 1 LIG -0.054091 - 8 C6 -6.973 11.756 -13.137 aj 1 LIG 0.249569 - 9 C7 -7.710 10.563 -13.034 ak 1 LIG -0.299982 - 10 C8 -6.500 11.806 -10.749 an 1 LIG -0.243806 - 11 O2 -6.851 12.307 -14.382 ao 1 LIG -0.605337 - 12 C9 -5.538 13.638 -12.200 ap 1 LIG 0.679714 - 13 O3 -5.950 14.544 -12.918 aq 1 LIG -0.609476 - 14 C10 -7.231 10.616 -10.613 av 1 LIG 0.047386 - 15 C11 -7.808 10.011 -11.752 aw 1 LIG 0.070752 - 16 N2 -8.420 8.867 -11.288 ax 1 LIG -0.027791 - 17 N3 -8.285 8.740 -9.976 ay 1 LIG -0.426650 - 18 C12 -7.605 9.747 -9.514 az 1 LIG 0.101246 - 19 C13 -7.326 9.895 -8.024 bb 1 LIG 0.032077 - 20 C14 -5.960 10.480 -7.735 bc 1 LIG 0.092238 - 21 C15 -4.808 9.760 -8.049 bd 1 LIG -0.202550 - 22 C16 -3.436 11.581 -7.242 bf 1 LIG -0.200129 - 23 C17 -4.583 12.306 -6.923 bg 1 LIG 0.148357 - 24 C18 -3.548 10.311 -7.802 bh 1 LIG -0.140028 - 25 C19 -5.847 11.754 -7.167 bj 1 LIG -0.254612 - 26 C20 -4.465 13.695 -6.324 bk 1 LIG -0.240808 - 27 H1 -1.613 12.484 -10.162 bl 1 LIG 0.024012 - 28 H2 -2.155 14.818 -9.925 bm 1 LIG 0.030123 - 29 H3 -1.316 14.898 -11.457 bn 1 LIG 0.030123 - 30 H4 -3.946 12.568 -9.774 bo 1 LIG 0.077203 - 31 H5 -3.874 11.602 -11.300 bp 1 LIG 0.077203 - 32 H6 -0.832 12.897 -12.331 bq 1 LIG 0.467460 - 33 H7 -3.314 15.210 -12.638 bs 1 LIG 0.050033 - 34 H8 -3.941 15.745 -11.042 bt 1 LIG 0.050033 - 35 H9 -8.176 10.101 -13.896 bu 1 LIG 0.138217 - 36 H10 -6.059 12.279 -9.876 bv 1 LIG 0.156121 - 37 H11 -7.383 11.857 -15.046 bw 1 LIG 0.479600 - 38 H12 -8.926 8.174 -11.831 bx 1 LIG 0.283133 - 39 H13 -8.095 10.528 -7.580 by 1 LIG 0.039418 - 40 H14 -7.423 8.916 -7.519 bz 1 LIG 0.039418 - 41 H15 -4.883 8.777 -8.490 cb 1 LIG 0.129529 - 42 H16 -2.458 12.002 -7.053 ci 1 LIG 0.137733 - 43 H17 -2.653 9.749 -8.047 cj 1 LIG 0.134712 - 44 H18 -6.737 12.319 -6.923 ck 1 LIG 0.139261 - 45 H19 -3.536 14.175 -6.630 cm 1 LIG 0.079463 - 46 H20 -4.503 13.656 -5.233 cn 1 LIG 0.079463 - 47 H21 -5.273 14.330 -6.681 ct 1 LIG 0.079463 -@BOND - 1 1 2 1 - 2 1 3 1 - 3 1 4 1 - 4 1 27 1 - 5 2 5 1 - 6 2 28 1 - 7 2 29 1 - 8 3 6 1 - 9 3 30 1 - 10 3 31 1 - 11 4 32 1 - 12 5 6 1 - 13 5 33 1 - 14 5 34 1 - 15 6 12 1 - 16 7 8 2 - 17 7 10 1 - 18 7 12 1 - 19 8 9 1 - 20 8 11 1 - 21 9 15 2 - 22 9 35 1 - 23 10 14 2 - 24 10 36 1 - 25 11 37 1 - 26 12 13 2 - 27 14 15 1 - 28 14 18 1 - 29 15 16 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 18 19 1 - 34 19 20 1 - 35 19 39 1 - 36 19 40 1 - 37 20 21 2 - 38 20 25 1 - 39 21 24 1 - 40 21 41 1 - 41 22 23 1 - 42 22 24 2 - 43 22 42 1 - 44 23 25 2 - 45 23 26 1 - 46 24 43 1 - 47 25 44 1 - 48 26 45 1 - 49 26 46 1 - 50 26 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/13/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/13/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/13/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/13/vacuum_gaff.frcmod deleted file mode 100644 index 9727dde..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/vacuum_gaff.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of MTAMTSBOGRBXGX-AWEZNQCLSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 15.999 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 15.999 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 14.007 -ay 14.007 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ad 232.500 1.538 -aa-ae 293.400 1.423 -aa-bl 375.900 1.097 -ab-af 232.500 1.538 -ab-bm 375.900 1.097 -ab-bn 375.900 1.097 -ad-ah 263.800 1.462 -ad-bo 375.900 1.097 -ad-bp 375.900 1.097 -ae-bq 563.500 0.973 -af-ah 263.800 1.462 -af-bs 375.900 1.097 -af-bt 375.900 1.097 -ah-ap 356.200 1.379 -ai-aj 378.600 1.398 -ai-an 378.600 1.398 -ai-ap 272.700 1.491 -aj-ak 378.600 1.398 -aj-ao 365.600 1.364 -ak-aw 378.600 1.398 -ak-bu 395.700 1.086 -an-av 378.600 1.398 -an-bv 395.700 1.086 -ao-bw 563.500 0.973 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-az 308.200 1.456 -aw-ax 349.500 1.384 -ax-ay 300.500 1.356 -ax-bx 535.100 1.010 -ay-az 450.700 1.317 -az-bb 262.600 1.502 -bb-bc 250.300 1.516 -bb-by 375.900 1.097 -bb-bz 375.900 1.097 -bc-bd 378.600 1.398 -bc-bj 378.600 1.398 -bd-bh 378.600 1.398 -bd-cb 395.700 1.086 -bf-bg 378.600 1.398 -bf-bh 378.600 1.398 -bf-ci 395.700 1.086 -bg-bj 378.600 1.398 -bg-bk 250.300 1.516 -bh-cj 395.700 1.086 -bj-ck 395.700 1.086 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 - -ANGLE -aa-ab-af 64.900 111.510 -aa-ab-bm 46.800 109.800 -aa-ab-bn 46.800 109.800 -aa-ad-ah 83.200 111.610 -aa-ad-bo 46.900 109.560 -aa-ad-bp 46.900 109.560 -aa-ae-bq 49.000 107.260 -ab-aa-ad 64.900 111.510 -ab-aa-ae 84.600 110.190 -ab-aa-bl 46.900 109.560 -ab-af-ah 83.200 111.610 -ab-af-bs 46.900 109.560 -ab-af-bt 46.900 109.560 -ad-aa-ae 84.600 110.190 -ad-aa-bl 46.900 109.560 -ad-ah-af 64.900 115.640 -ad-ah-ap 65.300 120.690 -ae-aa-bl 62.500 110.260 -af-ab-bm 46.800 109.800 -af-ab-bn 46.800 109.800 -af-ah-ap 65.300 120.690 -ah-ad-bo 61.500 108.880 -ah-ad-bp 61.500 108.880 -ah-af-bs 61.500 108.880 -ah-af-bt 61.500 108.880 -ah-ap-ai 85.400 115.250 -ah-ap-aq 113.800 123.050 -ai-aj-ak 68.800 120.020 -ai-aj-ao 87.200 119.900 -ai-an-av 68.800 120.020 -ai-an-bv 48.700 119.880 -ai-ap-aq 86.200 122.600 -aj-ai-an 68.800 120.020 -aj-ai-ap 66.400 120.330 -aj-ak-aw 68.800 120.020 -aj-ak-bu 48.700 119.880 -aj-ao-bw 50.700 108.580 -ak-aj-ao 87.200 119.900 -ak-aw-av 68.800 120.020 -ak-aw-ax 87.200 118.340 -an-ai-ap 66.400 120.330 -an-av-aw 68.800 120.020 -an-av-az 67.100 120.790 -av-an-bv 48.700 119.880 -av-aw-ax 87.200 118.340 -av-az-ay 85.300 123.240 -av-az-bb 63.300 126.520 -aw-ak-bu 48.700 119.880 -aw-av-az 67.100 120.790 -aw-ax-ay 85.900 117.850 -aw-ax-bx 47.000 125.540 -ax-ay-az 93.800 103.820 -ay-ax-bx 61.400 119.550 -ay-az-bb 83.900 122.410 -az-bb-bc 65.700 112.880 -az-bb-by 47.700 110.490 -az-bb-bz 47.700 110.490 -bb-bc-bd 65.600 120.770 -bb-bc-bj 65.600 120.770 -bc-bb-by 47.300 110.470 -bc-bb-bz 47.300 110.470 -bc-bd-bh 68.800 120.020 -bc-bd-cb 48.700 119.880 -bc-bj-bg 68.800 120.020 -bc-bj-ck 48.700 119.880 -bd-bc-bj 68.800 120.020 -bd-bh-bf 68.800 120.020 -bd-bh-cj 48.700 119.880 -bf-bg-bj 68.800 120.020 -bf-bg-bk 65.600 120.770 -bf-bh-cj 48.700 119.880 -bg-bf-bh 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-ck 48.700 119.880 -bg-bk-cm 47.300 110.470 -bg-bk-cn 47.300 110.470 -bg-bk-ct 47.300 110.470 -bh-bd-cb 48.700 119.880 -bh-bf-ci 48.700 119.880 -bj-bg-bk 65.600 120.770 -bm-ab-bn 39.000 107.580 -bo-ad-bp 38.800 108.460 -bs-af-bt 38.800 108.460 -by-bb-bz 39.000 107.580 -cm-bk-cn 39.000 107.580 -cm-bk-ct 39.000 107.580 -cn-bk-ct 39.000 107.580 - -DIHE -aa-ab-af-ah 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -aa-ad-ah-ap 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-ah 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ad-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ad 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ap 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-bm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ab-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-aa-ae-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-af-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-af-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-ap-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ah-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-ah 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-bo 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ae-aa-ad-bp 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ad-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ad-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ap-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ad-aa-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ab-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ab-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ap-ai-aj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ap-ai-an 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ao-bw 1 0.835000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ao-bw 1 0.835000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-av-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-ax-ay 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aw-ax-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ai-aj-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ai-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-az-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-az-bb 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ai-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ak-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-ad-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-ad-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-af-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ah-af-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ai-an-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ai-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-ay-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-bb 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-av-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bh-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bh-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bh-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bd-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-aa-ab-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ab-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ad-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ad-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-aa-ae-bq 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ab-af-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ab-af-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-bd-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aj-an-ai-ap 1.100000 180.000 2.0 -ai-ak-aj-ao 1.100000 180.000 2.0 -aj-aw-ak-bu 1.100000 180.000 2.0 -ai-av-an-bv 1.100000 180.000 2.0 -ah-ai-ap-aq 1.100000 180.000 2.0 -an-aw-av-az 1.100000 180.000 2.0 -ak-av-aw-ax 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -av-ay-az-bb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bh-bd-cb 1.100000 180.000 2.0 -bg-bh-bf-ci 1.100000 180.000 2.0 -bf-bj-bg-bk 1.100000 180.000 2.0 -bd-bf-bh-cj 1.100000 180.000 2.0 -bc-bg-bj-ck 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.90689 0.10780 -ae 1.82001 0.09300 -af 1.90689 0.10780 -ah 1.78522 0.16360 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.82001 0.09300 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.89931 0.09410 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.35930 0.02080 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 0.30189 0.00470 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.30189 0.00470 -bx 0.62100 0.01000 -by 1.45931 0.02080 -bz 1.45931 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/13/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/13/vacuum_stxat.mol2 deleted file mode 100644 index 0a8c8de..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/vacuum_stxat.mol2 +++ /dev/null @@ -1,106 +0,0 @@ -@MOLECULE -LIG -47 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.209 12.942 -10.970 c3 1 LIG 0.194828 - 2 C2 -2.190 14.467 -10.942 c3 1 LIG -0.039904 - 3 C3 -3.699 12.588 -10.838 c3 1 LIG 0.024468 - 4 O1 -1.683 12.474 -12.180 oh 1 LIG -0.701364 - 5 C4 -3.511 14.914 -11.609 c3 1 LIG 0.027771 - 6 N1 -4.344 13.720 -11.524 n 1 LIG -0.343599 - 7 C5 -6.353 12.360 -12.034 ca 1 LIG -0.054091 - 8 C6 -6.973 11.756 -13.137 ca 1 LIG 0.249569 - 9 C7 -7.710 10.563 -13.034 ca 1 LIG -0.299982 - 10 C8 -6.500 11.806 -10.749 ca 1 LIG -0.243806 - 11 O2 -6.851 12.307 -14.382 oh 1 LIG -0.605337 - 12 C9 -5.538 13.638 -12.200 c 1 LIG 0.679714 - 13 O3 -5.950 14.544 -12.918 o 1 LIG -0.609476 - 14 C10 -7.231 10.616 -10.613 ca 1 LIG 0.047386 - 15 C11 -7.808 10.011 -11.752 ca 1 LIG 0.070752 - 16 N2 -8.420 8.867 -11.288 na 1 LIG -0.027791 - 17 N3 -8.285 8.740 -9.976 nc 1 LIG -0.426650 - 18 C12 -7.605 9.747 -9.514 cd 1 LIG 0.101246 - 19 C13 -7.326 9.895 -8.024 c3 1 LIG 0.032077 - 20 C14 -5.960 10.480 -7.735 ca 1 LIG 0.092238 - 21 C15 -4.808 9.760 -8.049 ca 1 LIG -0.202550 - 22 C16 -3.436 11.581 -7.242 ca 1 LIG -0.200129 - 23 C17 -4.583 12.306 -6.923 ca 1 LIG 0.148357 - 24 C18 -3.548 10.311 -7.802 ca 1 LIG -0.140028 - 25 C19 -5.847 11.754 -7.167 ca 1 LIG -0.254612 - 26 C20 -4.465 13.695 -6.324 c3 1 LIG -0.240808 - 27 H1 -1.613 12.484 -10.162 h1 1 LIG 0.024012 - 28 H2 -2.155 14.818 -9.925 hc 1 LIG 0.030123 - 29 H3 -1.316 14.898 -11.457 hc 1 LIG 0.030123 - 30 H4 -3.946 12.568 -9.774 h1 1 LIG 0.077203 - 31 H5 -3.874 11.602 -11.300 h1 1 LIG 0.077203 - 32 H6 -0.832 12.897 -12.331 ho 1 LIG 0.467460 - 33 H7 -3.314 15.210 -12.638 h1 1 LIG 0.050033 - 34 H8 -3.941 15.745 -11.042 h1 1 LIG 0.050033 - 35 H9 -8.176 10.101 -13.896 ha 1 LIG 0.138217 - 36 H10 -6.059 12.279 -9.876 ha 1 LIG 0.156121 - 37 H11 -7.383 11.857 -15.046 ho 1 LIG 0.479600 - 38 H12 -8.926 8.174 -11.831 hn 1 LIG 0.283133 - 39 H13 -8.095 10.528 -7.580 hc 1 LIG 0.039418 - 40 H14 -7.423 8.916 -7.519 hc 1 LIG 0.039418 - 41 H15 -4.883 8.777 -8.490 ha 1 LIG 0.129529 - 42 H16 -2.458 12.002 -7.053 ha 1 LIG 0.137733 - 43 H17 -2.653 9.749 -8.047 ha 1 LIG 0.134712 - 44 H18 -6.737 12.319 -6.923 ha 1 LIG 0.139261 - 45 H19 -3.536 14.175 -6.630 hc 1 LIG 0.079463 - 46 H20 -4.503 13.656 -5.233 hc 1 LIG 0.079463 - 47 H21 -5.273 14.330 -6.681 hc 1 LIG 0.079463 -@BOND - 1 1 2 1 - 2 1 3 1 - 3 1 4 1 - 4 1 27 1 - 5 2 5 1 - 6 2 28 1 - 7 2 29 1 - 8 3 6 1 - 9 3 30 1 - 10 3 31 1 - 11 4 32 1 - 12 5 6 1 - 13 5 33 1 - 14 5 34 1 - 15 6 12 1 - 16 7 8 2 - 17 7 10 1 - 18 7 12 1 - 19 8 9 1 - 20 8 11 1 - 21 9 15 2 - 22 9 35 1 - 23 10 14 2 - 24 10 36 1 - 25 11 37 1 - 26 12 13 2 - 27 14 15 1 - 28 14 18 1 - 29 15 16 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 18 19 1 - 34 19 20 1 - 35 19 39 1 - 36 19 40 1 - 37 20 21 2 - 38 20 25 1 - 39 21 24 1 - 40 21 41 1 - 41 22 23 1 - 42 22 24 2 - 43 22 42 1 - 44 23 25 2 - 45 23 26 1 - 46 24 43 1 - 47 25 44 1 - 48 26 45 1 - 49 26 46 1 - 50 26 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/13/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/13/vacuum_sybyl.mol2 deleted file mode 100644 index 29f0fb8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/13/vacuum_sybyl.mol2 +++ /dev/null @@ -1,106 +0,0 @@ -@MOLECULE -LIG -47 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.209 12.942 -10.970 C.aa 1 LIG 0.194828 - 2 C2 -2.190 14.467 -10.942 C.ab 1 LIG -0.039904 - 3 C3 -3.699 12.588 -10.838 C.ad 1 LIG 0.024468 - 4 O1 -1.683 12.474 -12.180 O.ae 1 LIG -0.701364 - 5 C4 -3.511 14.914 -11.609 C.af 1 LIG 0.027771 - 6 N1 -4.344 13.720 -11.524 N.ah 1 LIG -0.343599 - 7 C5 -6.353 12.360 -12.034 C.ai 1 LIG -0.054091 - 8 C6 -6.973 11.756 -13.137 C.aj 1 LIG 0.249569 - 9 C7 -7.710 10.563 -13.034 C.ak 1 LIG -0.299982 - 10 C8 -6.500 11.806 -10.749 C.an 1 LIG -0.243806 - 11 O2 -6.851 12.307 -14.382 O.ao 1 LIG -0.605337 - 12 C9 -5.538 13.638 -12.200 C.ap 1 LIG 0.679714 - 13 O3 -5.950 14.544 -12.918 O.aq 1 LIG -0.609476 - 14 C10 -7.231 10.616 -10.613 C.av 1 LIG 0.047386 - 15 C11 -7.808 10.011 -11.752 C.aw 1 LIG 0.070752 - 16 N2 -8.420 8.867 -11.288 N.ax 1 LIG -0.027791 - 17 N3 -8.285 8.740 -9.976 N.ay 1 LIG -0.426650 - 18 C12 -7.605 9.747 -9.514 C.az 1 LIG 0.101246 - 19 C13 -7.326 9.895 -8.024 C.bb 1 LIG 0.032077 - 20 C14 -5.960 10.480 -7.735 C.bc 1 LIG 0.092238 - 21 C15 -4.808 9.760 -8.049 C.bd 1 LIG -0.202550 - 22 C16 -3.436 11.581 -7.242 C.bf 1 LIG -0.200129 - 23 C17 -4.583 12.306 -6.923 C.bg 1 LIG 0.148357 - 24 C18 -3.548 10.311 -7.802 C.bh 1 LIG -0.140028 - 25 C19 -5.847 11.754 -7.167 C.bj 1 LIG -0.254612 - 26 C20 -4.465 13.695 -6.324 C.bk 1 LIG -0.240808 - 27 H1 -1.613 12.484 -10.162 H.bl 1 LIG 0.024012 - 28 H2 -2.155 14.818 -9.925 H.bm 1 LIG 0.030123 - 29 H3 -1.316 14.898 -11.457 H.bn 1 LIG 0.030123 - 30 H4 -3.946 12.568 -9.774 H.bo 1 LIG 0.077203 - 31 H5 -3.874 11.602 -11.300 H.bp 1 LIG 0.077203 - 32 H6 -0.832 12.897 -12.331 H.bq 1 LIG 0.467460 - 33 H7 -3.314 15.210 -12.638 H.bs 1 LIG 0.050033 - 34 H8 -3.941 15.745 -11.042 H.bt 1 LIG 0.050033 - 35 H9 -8.176 10.101 -13.896 H.bu 1 LIG 0.138217 - 36 H10 -6.059 12.279 -9.876 H.bv 1 LIG 0.156121 - 37 H11 -7.383 11.857 -15.046 H.bw 1 LIG 0.479600 - 38 H12 -8.926 8.174 -11.831 H.bx 1 LIG 0.283133 - 39 H13 -8.095 10.528 -7.580 H.by 1 LIG 0.039418 - 40 H14 -7.423 8.916 -7.519 H.bz 1 LIG 0.039418 - 41 H15 -4.883 8.777 -8.490 H.cb 1 LIG 0.129529 - 42 H16 -2.458 12.002 -7.053 H.ci 1 LIG 0.137733 - 43 H17 -2.653 9.749 -8.047 H.cj 1 LIG 0.134712 - 44 H18 -6.737 12.319 -6.923 H.ck 1 LIG 0.139261 - 45 H19 -3.536 14.175 -6.630 H.cm 1 LIG 0.079463 - 46 H20 -4.503 13.656 -5.233 H.cn 1 LIG 0.079463 - 47 H21 -5.273 14.330 -6.681 H.ct 1 LIG 0.079463 -@BOND - 1 1 2 1 - 2 1 3 1 - 3 1 4 1 - 4 1 27 1 - 5 2 5 1 - 6 2 28 1 - 7 2 29 1 - 8 3 6 1 - 9 3 30 1 - 10 3 31 1 - 11 4 32 1 - 12 5 6 1 - 13 5 33 1 - 14 5 34 1 - 15 6 12 1 - 16 7 8 2 - 17 7 10 1 - 18 7 12 1 - 19 8 9 1 - 20 8 11 1 - 21 9 15 2 - 22 9 35 1 - 23 10 14 2 - 24 10 36 1 - 25 11 37 1 - 26 12 13 2 - 27 14 15 1 - 28 14 18 1 - 29 15 16 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 18 19 1 - 34 19 20 1 - 35 19 39 1 - 36 19 40 1 - 37 20 21 2 - 38 20 25 1 - 39 21 24 1 - 40 21 41 1 - 41 22 23 1 - 42 22 24 2 - 43 22 42 1 - 44 23 25 2 - 45 23 26 1 - 46 24 43 1 - 47 25 44 1 - 48 26 45 1 - 49 26 46 1 - 50 26 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/14/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/14/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/14/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/14/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/14/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/14/L2.frcmod deleted file mode 100644 index fb03177..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/L2.frcmod +++ /dev/null @@ -1,270 +0,0 @@ -Force Field parameters of SCCHIXXWAYEQDD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 1.008 -bb 1.008 -bc 1.008 -bd 1.008 -bf 1.008 -bg 1.008 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-az 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bb 395.700 1.086 -ae-bc 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bd 535.100 1.010 -an-aw 232.500 1.538 -an-bf 375.900 1.097 -an-bg 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bh 527.300 1.013 -ap-bj 375.900 1.097 -ap-bk 375.900 1.097 -ap-bl 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 232.500 1.538 -aw-ay 232.500 1.538 -aw-bm 375.900 1.097 -ax-bn 375.900 1.097 -ax-bo 375.900 1.097 -ax-bp 375.900 1.097 -ay-bq 375.900 1.097 -ay-bs 375.900 1.097 -ay-bt 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-az 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bc 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bc 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bb 48.700 119.880 -af-ad-bb 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bd 47.000 125.540 -ah-ab-az 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.500 111.930 -ai-an-bf 47.700 110.490 -ai-an-bg 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bd 61.400 119.550 -an-aw-ax 64.900 111.510 -an-aw-ay 64.900 111.510 -an-aw-bm 46.800 109.800 -ao-ap-bj 61.500 108.880 -ao-ap-bk 61.500 108.880 -ao-ap-bl 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bh 46.100 117.680 -aq-ao-bh 48.700 117.550 -aw-an-bf 46.800 109.800 -aw-an-bg 46.800 109.800 -aw-ax-bn 46.800 109.800 -aw-ax-bo 46.800 109.800 -aw-ax-bp 46.800 109.800 -aw-ay-bq 46.800 109.800 -aw-ay-bs 46.800 109.800 -aw-ay-bt 46.800 109.800 -ax-aw-ay 64.900 111.510 -ax-aw-bm 46.800 109.800 -ay-aw-bm 46.800 109.800 -bf-an-bg 39.000 107.580 -bj-ap-bk 38.800 108.460 -bj-ap-bl 38.800 108.460 -bk-ap-bl 38.800 108.460 -bn-ax-bo 39.000 107.580 -bn-ax-bp 39.000 107.580 -bo-ax-bp 39.000 107.580 -bq-ay-bs 39.000 107.580 -bq-ay-bt 39.000 107.580 -bs-ay-bt 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.082000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ay 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bo 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bp 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ay-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ay-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ay-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bh 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bf 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-ay-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-ay-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-ay-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-an-bf 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-an-bg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-ax-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-ax-bo 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-ax-bp 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-ad-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-an-aw-bm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-an-aw-bm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-ao-ap-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-ap-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-ap-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-aw-ax-bn 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ax-bo 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ax-bp 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ay-bq 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ay-bs 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ay-bt 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-az 1.100000 180.000 2.0 -ae-af-ad-bb 1.100000 180.000 2.0 -aa-ad-ae-bc 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bd 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.90689 0.10780 -ax 1.90689 0.10780 -ay 1.90689 0.10780 -az 1.47351 0.01610 -bb 1.47351 0.01610 -bc 1.47351 0.01610 -bd 0.62100 0.01000 -bf 1.45931 0.02080 -bg 1.45931 0.02080 -bh 0.62100 0.01000 -bj 1.35930 0.02080 -bk 1.35930 0.02080 -bl 1.35930 0.02080 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/14/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/14/L2.mol2 deleted file mode 100644 index fcb8a6d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/L2.mol2 +++ /dev/null @@ -1,78 +0,0 @@ -@MOLECULE -L2 -34 35 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.365 -12.080 aa 1 L2 0.003528 - 2 C2 -6.496 11.820 -10.802 ab 1 L2 -0.244085 - 3 C3 -7.746 10.586 -13.057 ad 1 L2 -0.204561 - 4 C4 -7.013 11.772 -13.178 ae 1 L2 -0.177949 - 5 C5 -7.834 10.028 -11.788 af 1 L2 0.070893 - 6 C6 -7.247 10.629 -10.626 ah 1 L2 0.055987 - 7 C7 -7.610 9.774 -9.537 ai 1 L2 0.096712 - 8 N1 -8.297 8.750 -10.000 aj 1 L2 -0.421333 - 9 N2 -8.432 8.880 -11.316 ak 1 L2 -0.024330 - 10 C8 -7.332 9.904 -8.039 an 1 L2 -0.014134 - 11 N3 -4.408 13.637 -11.516 ao 1 L2 -0.498073 - 12 C9 -3.440 14.736 -11.560 ap 1 L2 -0.132487 - 13 C10 -5.508 13.594 -12.235 aq 1 L2 0.698381 - 14 O1 -5.859 14.490 -13.051 av 1 L2 -0.627206 - 15 C11 -5.927 10.444 -7.635 aw 1 L2 0.219457 - 16 C12 -4.788 9.999 -8.581 ax 1 L2 -0.289799 - 17 C13 -5.922 11.964 -7.335 ay 1 L2 -0.289799 - 18 H1 -6.038 12.273 -9.961 az 1 L2 0.141098 - 19 H2 -8.210 10.127 -13.928 bb 1 L2 0.142560 - 20 H3 -6.907 12.236 -14.152 bc 1 L2 0.169120 - 21 H4 -8.932 8.167 -11.839 bd 1 L2 0.284312 - 22 H5 -8.090 10.561 -7.609 bf 1 L2 0.027419 - 23 H6 -7.505 8.955 -7.530 bg 1 L2 0.027419 - 24 H7 -4.163 12.837 -10.930 bh 1 L2 0.287824 - 25 H8 -2.428 14.356 -11.433 bj 1 L2 0.094285 - 26 H9 -3.622 15.441 -10.750 bk 1 L2 0.094285 - 27 H10 -3.453 15.284 -12.502 bl 1 L2 0.094285 - 28 H11 -5.688 9.983 -6.676 bm 1 L2 0.000971 - 29 H12 -3.814 10.348 -8.244 bn 1 L2 0.069204 - 30 H13 -4.895 10.401 -9.578 bo 1 L2 0.069204 - 31 H14 -4.748 8.910 -8.683 bp 1 L2 0.069204 - 32 H15 -4.928 12.307 -7.040 bq 1 L2 0.069204 - 33 H16 -6.651 12.222 -6.566 bs 1 L2 0.069204 - 34 H17 -6.227 12.588 -8.148 bt 1 L2 0.069204 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 18 1 - 6 3 4 2 - 7 3 5 1 - 8 3 19 1 - 9 4 20 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 21 1 - 17 10 15 1 - 18 10 22 1 - 19 10 23 1 - 20 11 12 1 - 21 11 13 1 - 22 11 24 1 - 23 12 25 1 - 24 12 26 1 - 25 12 27 1 - 26 13 14 2 - 27 15 16 1 - 28 15 17 1 - 29 15 28 1 - 30 16 29 1 - 31 16 30 1 - 32 16 31 1 - 33 17 32 1 - 34 17 33 1 - 35 17 34 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/14/leaprc_header b/atm/cdk8/002_ffengine/forcefield/14/leaprc_header deleted file mode 100644 index aa432a0..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/leaprc_header +++ /dev/null @@ -1,37 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp3" } - { "aq" "C" "sp2" } - { "av" "O" "sp2" } - { "aw" "C" "sp3" } - { "ax" "C" "sp3" } - { "ay" "C" "sp3" } - { "az" "H" "sp3" } - { "bb" "H" "sp3" } - { "bc" "H" "sp3" } - { "bd" "H" "sp3" } - { "bf" "H" "sp3" } - { "bg" "H" "sp3" } - { "bh" "H" "sp3" } - { "bj" "H" "sp3" } - { "bk" "H" "sp3" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/14/ligand.ac b/atm/cdk8/002_ffengine/forcefield/14/ligand.ac deleted file mode 100644 index cfc487f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/ligand.ac +++ /dev/null @@ -1,71 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H17 C13 N3 O1 -ATOM 1 C1 MOL 1 -6.389 12.365 -12.080 0.000000 ca -ATOM 2 C2 MOL 1 -6.496 11.820 -10.802 0.000000 ca -ATOM 3 C3 MOL 1 -7.746 10.586 -13.057 0.000000 ca -ATOM 4 C4 MOL 1 -7.013 11.772 -13.178 0.000000 ca -ATOM 5 C5 MOL 1 -7.834 10.028 -11.788 0.000000 ca -ATOM 6 C6 MOL 1 -7.247 10.629 -10.626 0.000000 ca -ATOM 7 C7 MOL 1 -7.610 9.774 -9.537 0.000000 cc -ATOM 8 N1 MOL 1 -8.297 8.750 -10.000 0.000000 nd -ATOM 9 N2 MOL 1 -8.432 8.880 -11.316 0.000000 na -ATOM 10 C8 MOL 1 -7.332 9.904 -8.039 0.000000 c3 -ATOM 11 N3 MOL 1 -4.408 13.637 -11.516 0.000000 ns -ATOM 12 C9 MOL 1 -3.440 14.736 -11.560 0.000000 c3 -ATOM 13 C10 MOL 1 -5.508 13.594 -12.235 0.000000 c -ATOM 14 O1 MOL 1 -5.859 14.490 -13.051 0.000000 o -ATOM 15 C11 MOL 1 -5.927 10.444 -7.635 0.000000 c3 -ATOM 16 C12 MOL 1 -4.788 9.999 -8.581 0.000000 c3 -ATOM 17 C13 MOL 1 -5.922 11.964 -7.335 0.000000 c3 -ATOM 18 H1 MOL 1 -6.038 12.273 -9.961 0.000000 ha -ATOM 19 H2 MOL 1 -8.210 10.127 -13.928 0.000000 ha -ATOM 20 H3 MOL 1 -6.907 12.236 -14.152 0.000000 ha -ATOM 21 H4 MOL 1 -8.932 8.167 -11.839 0.000000 hn -ATOM 22 H5 MOL 1 -8.090 10.561 -7.609 0.000000 hc -ATOM 23 H6 MOL 1 -7.505 8.955 -7.530 0.000000 hc -ATOM 24 H7 MOL 1 -4.163 12.837 -10.930 0.000000 hn -ATOM 25 H8 MOL 1 -2.428 14.356 -11.433 0.000000 h1 -ATOM 26 H9 MOL 1 -3.622 15.441 -10.750 0.000000 h1 -ATOM 27 H10 MOL 1 -3.453 15.284 -12.502 0.000000 h1 -ATOM 28 H11 MOL 1 -5.688 9.983 -6.676 0.000000 hc -ATOM 29 H12 MOL 1 -3.814 10.348 -8.244 0.000000 hc -ATOM 30 H13 MOL 1 -4.895 10.401 -9.578 0.000000 hc -ATOM 31 H14 MOL 1 -4.748 8.910 -8.683 0.000000 hc -ATOM 32 H15 MOL 1 -4.928 12.307 -7.040 0.000000 hc -ATOM 33 H16 MOL 1 -6.651 12.222 -6.566 0.000000 hc -ATOM 34 H17 MOL 1 -6.227 12.588 -8.148 0.000000 hc -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 C10 -BOND 4 2 6 8 C2 C6 -BOND 5 2 18 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 19 1 C3 H2 -BOND 9 4 20 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 21 1 N2 H4 -BOND 17 10 15 1 C8 C11 -BOND 18 10 22 1 C8 H5 -BOND 19 10 23 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 13 1 N3 C10 -BOND 22 11 24 1 N3 H7 -BOND 23 12 25 1 C9 H8 -BOND 24 12 26 1 C9 H9 -BOND 25 12 27 1 C9 H10 -BOND 26 13 14 2 C10 O1 -BOND 27 15 16 1 C11 C12 -BOND 28 15 17 1 C11 C13 -BOND 29 15 28 1 C11 H11 -BOND 30 16 29 1 C12 H12 -BOND 31 16 30 1 C12 H13 -BOND 32 16 31 1 C12 H14 -BOND 33 17 32 1 C13 H15 -BOND 34 17 33 1 C13 H16 -BOND 35 17 34 1 C13 H17 diff --git a/atm/cdk8/002_ffengine/forcefield/14/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/14/ligand.stxff deleted file mode 100644 index e882f22..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/ligand.stxff +++ /dev/null @@ -1,111 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 ns harmonic 1.462 263.80 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm c3 c3 cc harmonic 111.930 65.500 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm h1 c3 ns harmonic 108.880 61.500 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm c ns c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ns hn harmonic 117.680 46.100 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 cc ca amber 0.0000 0.0000 0.0820 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 cc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cc c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm ca c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 c3 hc amber 0.0000 0.0000 0.1200 0.0000 gaff nan nan -dihedralterm h1 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/14/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/14/vacuum.frcmod deleted file mode 100644 index fb03177..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/vacuum.frcmod +++ /dev/null @@ -1,270 +0,0 @@ -Force Field parameters of SCCHIXXWAYEQDD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 1.008 -bb 1.008 -bc 1.008 -bd 1.008 -bf 1.008 -bg 1.008 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-az 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bb 395.700 1.086 -ae-bc 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bd 535.100 1.010 -an-aw 232.500 1.538 -an-bf 375.900 1.097 -an-bg 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bh 527.300 1.013 -ap-bj 375.900 1.097 -ap-bk 375.900 1.097 -ap-bl 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 232.500 1.538 -aw-ay 232.500 1.538 -aw-bm 375.900 1.097 -ax-bn 375.900 1.097 -ax-bo 375.900 1.097 -ax-bp 375.900 1.097 -ay-bq 375.900 1.097 -ay-bs 375.900 1.097 -ay-bt 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-az 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bc 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bc 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bb 48.700 119.880 -af-ad-bb 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bd 47.000 125.540 -ah-ab-az 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.500 111.930 -ai-an-bf 47.700 110.490 -ai-an-bg 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bd 61.400 119.550 -an-aw-ax 64.900 111.510 -an-aw-ay 64.900 111.510 -an-aw-bm 46.800 109.800 -ao-ap-bj 61.500 108.880 -ao-ap-bk 61.500 108.880 -ao-ap-bl 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bh 46.100 117.680 -aq-ao-bh 48.700 117.550 -aw-an-bf 46.800 109.800 -aw-an-bg 46.800 109.800 -aw-ax-bn 46.800 109.800 -aw-ax-bo 46.800 109.800 -aw-ax-bp 46.800 109.800 -aw-ay-bq 46.800 109.800 -aw-ay-bs 46.800 109.800 -aw-ay-bt 46.800 109.800 -ax-aw-ay 64.900 111.510 -ax-aw-bm 46.800 109.800 -ay-aw-bm 46.800 109.800 -bf-an-bg 39.000 107.580 -bj-ap-bk 38.800 108.460 -bj-ap-bl 38.800 108.460 -bk-ap-bl 38.800 108.460 -bn-ax-bo 39.000 107.580 -bn-ax-bp 39.000 107.580 -bo-ax-bp 39.000 107.580 -bq-ay-bs 39.000 107.580 -bq-ay-bt 39.000 107.580 -bs-ay-bt 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.082000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ay 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bo 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bp 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ay-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ay-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ay-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bh 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bf 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-ay-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-ay-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-ay-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-an-bf 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-an-bg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-ax-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-ax-bo 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-ax-bp 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-ad-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-an-aw-bm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-an-aw-bm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-ao-ap-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-ap-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-ap-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-aw-ax-bn 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ax-bo 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ax-bp 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ay-bq 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ay-bs 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ay-bt 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-az 1.100000 180.000 2.0 -ae-af-ad-bb 1.100000 180.000 2.0 -aa-ad-ae-bc 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bd 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.90689 0.10780 -ax 1.90689 0.10780 -ay 1.90689 0.10780 -az 1.47351 0.01610 -bb 1.47351 0.01610 -bc 1.47351 0.01610 -bd 0.62100 0.01000 -bf 1.45931 0.02080 -bg 1.45931 0.02080 -bh 0.62100 0.01000 -bj 1.35930 0.02080 -bk 1.35930 0.02080 -bl 1.35930 0.02080 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/14/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/14/vacuum.mol2 deleted file mode 100644 index 36b25dc..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/vacuum.mol2 +++ /dev/null @@ -1,78 +0,0 @@ -@MOLECULE -LIG -34 35 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.365 -12.080 aa 1 LIG 0.003528 - 2 C2 -6.496 11.820 -10.802 ab 1 LIG -0.244085 - 3 C3 -7.746 10.586 -13.057 ad 1 LIG -0.204561 - 4 C4 -7.013 11.772 -13.178 ae 1 LIG -0.177949 - 5 C5 -7.834 10.028 -11.788 af 1 LIG 0.070893 - 6 C6 -7.247 10.629 -10.626 ah 1 LIG 0.055987 - 7 C7 -7.610 9.774 -9.537 ai 1 LIG 0.096712 - 8 N1 -8.297 8.750 -10.000 aj 1 LIG -0.421333 - 9 N2 -8.432 8.880 -11.316 ak 1 LIG -0.024330 - 10 C8 -7.332 9.904 -8.039 an 1 LIG -0.014134 - 11 N3 -4.408 13.637 -11.516 ao 1 LIG -0.498073 - 12 C9 -3.440 14.736 -11.560 ap 1 LIG -0.132487 - 13 C10 -5.508 13.594 -12.235 aq 1 LIG 0.698381 - 14 O1 -5.859 14.490 -13.051 av 1 LIG -0.627206 - 15 C11 -5.927 10.444 -7.635 aw 1 LIG 0.219457 - 16 C12 -4.788 9.999 -8.581 ax 1 LIG -0.289799 - 17 C13 -5.922 11.964 -7.335 ay 1 LIG -0.289799 - 18 H1 -6.038 12.273 -9.961 az 1 LIG 0.141098 - 19 H2 -8.210 10.127 -13.928 bb 1 LIG 0.142560 - 20 H3 -6.907 12.236 -14.152 bc 1 LIG 0.169120 - 21 H4 -8.932 8.167 -11.839 bd 1 LIG 0.284312 - 22 H5 -8.090 10.561 -7.609 bf 1 LIG 0.027419 - 23 H6 -7.505 8.955 -7.530 bg 1 LIG 0.027419 - 24 H7 -4.163 12.837 -10.930 bh 1 LIG 0.287824 - 25 H8 -2.428 14.356 -11.433 bj 1 LIG 0.094285 - 26 H9 -3.622 15.441 -10.750 bk 1 LIG 0.094285 - 27 H10 -3.453 15.284 -12.502 bl 1 LIG 0.094285 - 28 H11 -5.688 9.983 -6.676 bm 1 LIG 0.000971 - 29 H12 -3.814 10.348 -8.244 bn 1 LIG 0.069204 - 30 H13 -4.895 10.401 -9.578 bo 1 LIG 0.069204 - 31 H14 -4.748 8.910 -8.683 bp 1 LIG 0.069204 - 32 H15 -4.928 12.307 -7.040 bq 1 LIG 0.069204 - 33 H16 -6.651 12.222 -6.566 bs 1 LIG 0.069204 - 34 H17 -6.227 12.588 -8.148 bt 1 LIG 0.069204 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 18 1 - 6 3 4 2 - 7 3 5 1 - 8 3 19 1 - 9 4 20 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 21 1 - 17 10 15 1 - 18 10 22 1 - 19 10 23 1 - 20 11 12 1 - 21 11 13 1 - 22 11 24 1 - 23 12 25 1 - 24 12 26 1 - 25 12 27 1 - 26 13 14 2 - 27 15 16 1 - 28 15 17 1 - 29 15 28 1 - 30 16 29 1 - 31 16 30 1 - 32 16 31 1 - 33 17 32 1 - 34 17 33 1 - 35 17 34 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/14/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/14/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/14/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/14/vacuum_gaff.frcmod deleted file mode 100644 index fb03177..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/vacuum_gaff.frcmod +++ /dev/null @@ -1,270 +0,0 @@ -Force Field parameters of SCCHIXXWAYEQDD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 1.008 -bb 1.008 -bc 1.008 -bd 1.008 -bf 1.008 -bg 1.008 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-az 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bb 395.700 1.086 -ae-bc 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bd 535.100 1.010 -an-aw 232.500 1.538 -an-bf 375.900 1.097 -an-bg 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bh 527.300 1.013 -ap-bj 375.900 1.097 -ap-bk 375.900 1.097 -ap-bl 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 232.500 1.538 -aw-ay 232.500 1.538 -aw-bm 375.900 1.097 -ax-bn 375.900 1.097 -ax-bo 375.900 1.097 -ax-bp 375.900 1.097 -ay-bq 375.900 1.097 -ay-bs 375.900 1.097 -ay-bt 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-az 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bc 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bc 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bb 48.700 119.880 -af-ad-bb 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bd 47.000 125.540 -ah-ab-az 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.500 111.930 -ai-an-bf 47.700 110.490 -ai-an-bg 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bd 61.400 119.550 -an-aw-ax 64.900 111.510 -an-aw-ay 64.900 111.510 -an-aw-bm 46.800 109.800 -ao-ap-bj 61.500 108.880 -ao-ap-bk 61.500 108.880 -ao-ap-bl 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bh 46.100 117.680 -aq-ao-bh 48.700 117.550 -aw-an-bf 46.800 109.800 -aw-an-bg 46.800 109.800 -aw-ax-bn 46.800 109.800 -aw-ax-bo 46.800 109.800 -aw-ax-bp 46.800 109.800 -aw-ay-bq 46.800 109.800 -aw-ay-bs 46.800 109.800 -aw-ay-bt 46.800 109.800 -ax-aw-ay 64.900 111.510 -ax-aw-bm 46.800 109.800 -ay-aw-bm 46.800 109.800 -bf-an-bg 39.000 107.580 -bj-ap-bk 38.800 108.460 -bj-ap-bl 38.800 108.460 -bk-ap-bl 38.800 108.460 -bn-ax-bo 39.000 107.580 -bn-ax-bp 39.000 107.580 -bo-ax-bp 39.000 107.580 -bq-ay-bs 39.000 107.580 -bq-ay-bt 39.000 107.580 -bs-ay-bt 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.082000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ay 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bo 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bp 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ay-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ay-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-aw-ay-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bh 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bf 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-ay-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-ay-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ax-aw-ay-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-an-bf 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-an-bg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-ax-bn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-ax-bo 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-aw-ax-bp 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-ad-ae-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-an-aw-bm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-an-aw-bm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-ao-ap-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-ap-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-ap-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-aw-ax-bn 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ax-bo 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ax-bp 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ay-bq 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ay-bs 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-aw-ay-bt 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-az 1.100000 180.000 2.0 -ae-af-ad-bb 1.100000 180.000 2.0 -aa-ad-ae-bc 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bd 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.90689 0.10780 -ax 1.90689 0.10780 -ay 1.90689 0.10780 -az 1.47351 0.01610 -bb 1.47351 0.01610 -bc 1.47351 0.01610 -bd 0.62100 0.01000 -bf 1.45931 0.02080 -bg 1.45931 0.02080 -bh 0.62100 0.01000 -bj 1.35930 0.02080 -bk 1.35930 0.02080 -bl 1.35930 0.02080 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/14/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/14/vacuum_stxat.mol2 deleted file mode 100644 index d62b8e5..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/vacuum_stxat.mol2 +++ /dev/null @@ -1,78 +0,0 @@ -@MOLECULE -LIG -34 35 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.365 -12.080 ca 1 LIG 0.003528 - 2 C2 -6.496 11.820 -10.802 ca 1 LIG -0.244085 - 3 C3 -7.746 10.586 -13.057 ca 1 LIG -0.204561 - 4 C4 -7.013 11.772 -13.178 ca 1 LIG -0.177949 - 5 C5 -7.834 10.028 -11.788 ca 1 LIG 0.070893 - 6 C6 -7.247 10.629 -10.626 ca 1 LIG 0.055987 - 7 C7 -7.610 9.774 -9.537 cc 1 LIG 0.096712 - 8 N1 -8.297 8.750 -10.000 nd 1 LIG -0.421333 - 9 N2 -8.432 8.880 -11.316 na 1 LIG -0.024330 - 10 C8 -7.332 9.904 -8.039 c3 1 LIG -0.014134 - 11 N3 -4.408 13.637 -11.516 ns 1 LIG -0.498073 - 12 C9 -3.440 14.736 -11.560 c3 1 LIG -0.132487 - 13 C10 -5.508 13.594 -12.235 c 1 LIG 0.698381 - 14 O1 -5.859 14.490 -13.051 o 1 LIG -0.627206 - 15 C11 -5.927 10.444 -7.635 c3 1 LIG 0.219457 - 16 C12 -4.788 9.999 -8.581 c3 1 LIG -0.289799 - 17 C13 -5.922 11.964 -7.335 c3 1 LIG -0.289799 - 18 H1 -6.038 12.273 -9.961 ha 1 LIG 0.141098 - 19 H2 -8.210 10.127 -13.928 ha 1 LIG 0.142560 - 20 H3 -6.907 12.236 -14.152 ha 1 LIG 0.169120 - 21 H4 -8.932 8.167 -11.839 hn 1 LIG 0.284312 - 22 H5 -8.090 10.561 -7.609 hc 1 LIG 0.027419 - 23 H6 -7.505 8.955 -7.530 hc 1 LIG 0.027419 - 24 H7 -4.163 12.837 -10.930 hn 1 LIG 0.287824 - 25 H8 -2.428 14.356 -11.433 h1 1 LIG 0.094285 - 26 H9 -3.622 15.441 -10.750 h1 1 LIG 0.094285 - 27 H10 -3.453 15.284 -12.502 h1 1 LIG 0.094285 - 28 H11 -5.688 9.983 -6.676 hc 1 LIG 0.000971 - 29 H12 -3.814 10.348 -8.244 hc 1 LIG 0.069204 - 30 H13 -4.895 10.401 -9.578 hc 1 LIG 0.069204 - 31 H14 -4.748 8.910 -8.683 hc 1 LIG 0.069204 - 32 H15 -4.928 12.307 -7.040 hc 1 LIG 0.069204 - 33 H16 -6.651 12.222 -6.566 hc 1 LIG 0.069204 - 34 H17 -6.227 12.588 -8.148 hc 1 LIG 0.069204 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 18 1 - 6 3 4 2 - 7 3 5 1 - 8 3 19 1 - 9 4 20 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 21 1 - 17 10 15 1 - 18 10 22 1 - 19 10 23 1 - 20 11 12 1 - 21 11 13 1 - 22 11 24 1 - 23 12 25 1 - 24 12 26 1 - 25 12 27 1 - 26 13 14 2 - 27 15 16 1 - 28 15 17 1 - 29 15 28 1 - 30 16 29 1 - 31 16 30 1 - 32 16 31 1 - 33 17 32 1 - 34 17 33 1 - 35 17 34 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/14/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/14/vacuum_sybyl.mol2 deleted file mode 100644 index 07650c9..0000000 --- a/atm/cdk8/002_ffengine/forcefield/14/vacuum_sybyl.mol2 +++ /dev/null @@ -1,78 +0,0 @@ -@MOLECULE -LIG -34 35 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.365 -12.080 C.aa 1 LIG 0.003528 - 2 C2 -6.496 11.820 -10.802 C.ab 1 LIG -0.244085 - 3 C3 -7.746 10.586 -13.057 C.ad 1 LIG -0.204561 - 4 C4 -7.013 11.772 -13.178 C.ae 1 LIG -0.177949 - 5 C5 -7.834 10.028 -11.788 C.af 1 LIG 0.070893 - 6 C6 -7.247 10.629 -10.626 C.ah 1 LIG 0.055987 - 7 C7 -7.610 9.774 -9.537 C.ai 1 LIG 0.096712 - 8 N1 -8.297 8.750 -10.000 N.aj 1 LIG -0.421333 - 9 N2 -8.432 8.880 -11.316 N.ak 1 LIG -0.024330 - 10 C8 -7.332 9.904 -8.039 C.an 1 LIG -0.014134 - 11 N3 -4.408 13.637 -11.516 N.ao 1 LIG -0.498073 - 12 C9 -3.440 14.736 -11.560 C.ap 1 LIG -0.132487 - 13 C10 -5.508 13.594 -12.235 C.aq 1 LIG 0.698381 - 14 O1 -5.859 14.490 -13.051 O.av 1 LIG -0.627206 - 15 C11 -5.927 10.444 -7.635 C.aw 1 LIG 0.219457 - 16 C12 -4.788 9.999 -8.581 C.ax 1 LIG -0.289799 - 17 C13 -5.922 11.964 -7.335 C.ay 1 LIG -0.289799 - 18 H1 -6.038 12.273 -9.961 H.az 1 LIG 0.141098 - 19 H2 -8.210 10.127 -13.928 H.bb 1 LIG 0.142560 - 20 H3 -6.907 12.236 -14.152 H.bc 1 LIG 0.169120 - 21 H4 -8.932 8.167 -11.839 H.bd 1 LIG 0.284312 - 22 H5 -8.090 10.561 -7.609 H.bf 1 LIG 0.027419 - 23 H6 -7.505 8.955 -7.530 H.bg 1 LIG 0.027419 - 24 H7 -4.163 12.837 -10.930 H.bh 1 LIG 0.287824 - 25 H8 -2.428 14.356 -11.433 H.bj 1 LIG 0.094285 - 26 H9 -3.622 15.441 -10.750 H.bk 1 LIG 0.094285 - 27 H10 -3.453 15.284 -12.502 H.bl 1 LIG 0.094285 - 28 H11 -5.688 9.983 -6.676 H.bm 1 LIG 0.000971 - 29 H12 -3.814 10.348 -8.244 H.bn 1 LIG 0.069204 - 30 H13 -4.895 10.401 -9.578 H.bo 1 LIG 0.069204 - 31 H14 -4.748 8.910 -8.683 H.bp 1 LIG 0.069204 - 32 H15 -4.928 12.307 -7.040 H.bq 1 LIG 0.069204 - 33 H16 -6.651 12.222 -6.566 H.bs 1 LIG 0.069204 - 34 H17 -6.227 12.588 -8.148 H.bt 1 LIG 0.069204 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 18 1 - 6 3 4 2 - 7 3 5 1 - 8 3 19 1 - 9 4 20 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 21 1 - 17 10 15 1 - 18 10 22 1 - 19 10 23 1 - 20 11 12 1 - 21 11 13 1 - 22 11 24 1 - 23 12 25 1 - 24 12 26 1 - 25 12 27 1 - 26 13 14 2 - 27 15 16 1 - 28 15 17 1 - 29 15 28 1 - 30 16 29 1 - 31 16 30 1 - 32 16 31 1 - 33 17 32 1 - 34 17 33 1 - 35 17 34 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/15/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/15/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/15/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/15/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/15/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/15/L2.frcmod deleted file mode 100644 index 45794e4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/L2.frcmod +++ /dev/null @@ -1,331 +0,0 @@ -Force Field parameters of DDLOAPULNRJWBM-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 15.999 -bh 12.011 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bj 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bk 395.700 1.086 -ae-bl 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bm 535.100 1.010 -an-aw 250.300 1.516 -an-bn 375.900 1.097 -an-bo 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bp 527.300 1.013 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 357.500 1.370 -az-bb 378.600 1.398 -az-bg 357.500 1.370 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bw 395.700 1.086 -bd-bf 284.800 1.432 -bf-bx 375.900 1.097 -bf-by 375.900 1.097 -bf-bz 375.900 1.097 -bg-bh 284.800 1.432 -bh-cb 375.900 1.097 -bh-ci 375.900 1.097 -bh-cj 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bj 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bl 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bl 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bk 48.700 119.880 -af-ad-bk 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bm 47.000 125.540 -ah-ab-bj 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bn 47.700 110.490 -ai-an-bo 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bm 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-ap-bt 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bp 46.100 117.680 -aq-ao-bp 48.700 117.550 -aw-an-bn 47.300 110.470 -aw-an-bo 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bw 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 87.300 119.200 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 87.300 119.200 -ay-bd-bf 66.100 117.960 -az-ay-bd 87.300 119.200 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -az-bg-bh 66.100 117.960 -bb-az-bg 87.300 119.200 -bb-bc-bw 48.700 119.880 -bc-bb-bv 48.700 119.880 -bd-bf-bx 62.400 109.780 -bd-bf-by 62.400 109.780 -bd-bf-bz 62.400 109.780 -bg-bh-cb 62.400 109.780 -bg-bh-ci 62.400 109.780 -bg-bh-cj 62.400 109.780 -bn-an-bo 39.000 107.580 -bq-ap-bs 38.800 108.460 -bq-ap-bt 38.800 108.460 -bs-ap-bt 38.800 108.460 -bx-bf-by 38.800 108.460 -bx-bf-bz 38.800 108.460 -by-bf-bz 38.800 108.460 -cb-bh-ci 38.800 108.460 -cb-bh-cj 38.800 108.460 -ci-bh-cj 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bx 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bj 1.100000 180.000 2.0 -ae-af-ad-bk 1.100000 180.000 2.0 -aa-ad-ae-bl 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bm 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -aw-bb-bc-bw 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.77130 0.07260 -bh 1.90689 0.10780 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 0.62100 0.01000 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 0.62100 0.01000 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/15/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/15/L2.mol2 deleted file mode 100644 index e980897..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/L2.mol2 +++ /dev/null @@ -1,97 +0,0 @@ -@MOLECULE -L2 -43 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.373 12.365 -12.012 aa 1 L2 -0.000279 - 2 C2 -6.525 11.817 -10.738 ab 1 L2 -0.229002 - 3 C3 -7.723 10.582 -13.027 ad 1 L2 -0.204407 - 4 C4 -6.987 11.781 -13.132 ae 1 L2 -0.193782 - 5 C5 -7.821 10.015 -11.754 af 1 L2 0.070517 - 6 C6 -7.251 10.622 -10.609 ah 1 L2 0.057757 - 7 C7 -7.611 9.746 -9.512 ai 1 L2 0.100836 - 8 N1 -8.284 8.728 -9.977 aj 1 L2 -0.417448 - 9 N2 -8.417 8.861 -11.298 ak 1 L2 -0.023002 - 10 C8 -7.328 9.896 -8.027 an 1 L2 0.033934 - 11 N3 -4.400 13.649 -11.454 ao 1 L2 -0.495183 - 12 C9 -3.459 14.771 -11.492 ap 1 L2 -0.134275 - 13 C10 -5.536 13.623 -12.192 aq 1 L2 0.698657 - 14 O1 -5.886 14.506 -12.956 av 1 L2 -0.632725 - 15 C11 -5.955 10.491 -7.739 aw 1 L2 0.085415 - 16 C12 -5.845 11.761 -7.166 ax 1 L2 -0.287115 - 17 C13 -4.570 12.305 -6.921 ay 1 L2 0.199749 - 18 C14 -3.431 11.580 -7.226 az 1 L2 0.195355 - 19 C15 -3.543 10.302 -7.808 bb 1 L2 -0.225178 - 20 C16 -4.802 9.766 -8.060 bc 1 L2 -0.209157 - 21 O2 -4.435 13.561 -6.364 bd 1 L2 -0.352887 - 22 C17 -3.684 14.544 -7.077 bf 1 L2 0.065183 - 23 O3 -2.193 12.140 -6.941 bg 1 L2 -0.353211 - 24 C18 -1.057 11.807 -7.739 bh 1 L2 0.066517 - 25 H1 -6.087 12.282 -9.872 bj 1 L2 0.164433 - 26 H2 -8.176 10.127 -13.899 bk 1 L2 0.140348 - 27 H3 -6.886 12.230 -14.101 bl 1 L2 0.142283 - 28 H4 -8.911 8.159 -11.840 bm 1 L2 0.285181 - 29 H5 -8.098 10.540 -7.594 bn 1 L2 0.037903 - 30 H6 -7.444 8.931 -7.516 bo 1 L2 0.037903 - 31 H7 -4.154 12.854 -10.893 bp 1 L2 0.289373 - 32 H8 -2.449 14.403 -11.339 bq 1 L2 0.095743 - 33 H9 -3.677 15.463 -10.683 bs 1 L2 0.095743 - 34 H10 -3.458 15.325 -12.432 bt 1 L2 0.095743 - 35 H11 -6.730 12.315 -6.919 bu 1 L2 0.164554 - 36 H12 -2.662 9.727 -8.055 bv 1 L2 0.150106 - 37 H13 -4.886 8.783 -8.503 bw 1 L2 0.144072 - 38 H14 -3.621 15.440 -6.462 bx 1 L2 0.059097 - 39 H15 -4.146 14.797 -8.028 by 1 L2 0.059097 - 40 H16 -2.655 14.264 -7.277 bz 1 L2 0.059097 - 41 H17 -0.213 12.398 -7.381 cb 1 L2 0.054352 - 42 H18 -1.209 12.064 -8.794 ci 1 L2 0.054352 - 43 H19 -0.778 10.751 -7.642 cj 1 L2 0.054352 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 25 1 - 6 3 4 2 - 7 3 5 1 - 8 3 26 1 - 9 4 27 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 28 1 - 17 10 15 1 - 18 10 29 1 - 19 10 30 1 - 20 11 12 1 - 21 11 13 1 - 22 11 31 1 - 23 12 32 1 - 24 12 33 1 - 25 12 34 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 35 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 36 1 - 37 20 37 1 - 38 21 22 1 - 39 22 38 1 - 40 22 39 1 - 41 22 40 1 - 42 23 24 1 - 43 24 41 1 - 44 24 42 1 - 45 24 43 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/15/leaprc_header b/atm/cdk8/002_ffengine/forcefield/15/leaprc_header deleted file mode 100644 index 11c7695..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/leaprc_header +++ /dev/null @@ -1,46 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp3" } - { "aq" "C" "sp2" } - { "av" "O" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "O" "sp3" } - { "bf" "C" "sp3" } - { "bg" "O" "sp3" } - { "bh" "C" "sp3" } - { "bj" "H" "sp3" } - { "bk" "H" "sp3" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/15/ligand.ac b/atm/cdk8/002_ffengine/forcefield/15/ligand.ac deleted file mode 100644 index 4eb6a80..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/ligand.ac +++ /dev/null @@ -1,90 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C18 N3 O3 -ATOM 1 C1 MOL 1 -6.373 12.365 -12.012 0.000000 ca -ATOM 2 C2 MOL 1 -6.525 11.817 -10.738 0.000000 ca -ATOM 3 C3 MOL 1 -7.723 10.582 -13.027 0.000000 ca -ATOM 4 C4 MOL 1 -6.987 11.781 -13.132 0.000000 ca -ATOM 5 C5 MOL 1 -7.821 10.015 -11.754 0.000000 ca -ATOM 6 C6 MOL 1 -7.251 10.622 -10.609 0.000000 ca -ATOM 7 C7 MOL 1 -7.611 9.746 -9.512 0.000000 cc -ATOM 8 N1 MOL 1 -8.284 8.728 -9.977 0.000000 nd -ATOM 9 N2 MOL 1 -8.417 8.861 -11.298 0.000000 na -ATOM 10 C8 MOL 1 -7.328 9.896 -8.027 0.000000 c3 -ATOM 11 N3 MOL 1 -4.400 13.649 -11.454 0.000000 ns -ATOM 12 C9 MOL 1 -3.459 14.771 -11.492 0.000000 c3 -ATOM 13 C10 MOL 1 -5.536 13.623 -12.192 0.000000 c -ATOM 14 O1 MOL 1 -5.886 14.506 -12.956 0.000000 o -ATOM 15 C11 MOL 1 -5.955 10.491 -7.739 0.000000 ca -ATOM 16 C12 MOL 1 -5.845 11.761 -7.166 0.000000 ca -ATOM 17 C13 MOL 1 -4.570 12.305 -6.921 0.000000 ca -ATOM 18 C14 MOL 1 -3.431 11.580 -7.226 0.000000 ca -ATOM 19 C15 MOL 1 -3.543 10.302 -7.808 0.000000 ca -ATOM 20 C16 MOL 1 -4.802 9.766 -8.060 0.000000 ca -ATOM 21 O2 MOL 1 -4.435 13.561 -6.364 0.000000 os -ATOM 22 C17 MOL 1 -3.684 14.544 -7.077 0.000000 c3 -ATOM 23 O3 MOL 1 -2.193 12.140 -6.941 0.000000 os -ATOM 24 C18 MOL 1 -1.057 11.807 -7.739 0.000000 c3 -ATOM 25 H1 MOL 1 -6.087 12.282 -9.872 0.000000 ha -ATOM 26 H2 MOL 1 -8.176 10.127 -13.899 0.000000 ha -ATOM 27 H3 MOL 1 -6.886 12.230 -14.101 0.000000 ha -ATOM 28 H4 MOL 1 -8.911 8.159 -11.840 0.000000 hn -ATOM 29 H5 MOL 1 -8.098 10.540 -7.594 0.000000 hc -ATOM 30 H6 MOL 1 -7.444 8.931 -7.516 0.000000 hc -ATOM 31 H7 MOL 1 -4.154 12.854 -10.893 0.000000 hn -ATOM 32 H8 MOL 1 -2.449 14.403 -11.339 0.000000 h1 -ATOM 33 H9 MOL 1 -3.677 15.463 -10.683 0.000000 h1 -ATOM 34 H10 MOL 1 -3.458 15.325 -12.432 0.000000 h1 -ATOM 35 H11 MOL 1 -6.730 12.315 -6.919 0.000000 ha -ATOM 36 H12 MOL 1 -2.662 9.727 -8.055 0.000000 ha -ATOM 37 H13 MOL 1 -4.886 8.783 -8.503 0.000000 ha -ATOM 38 H14 MOL 1 -3.621 15.440 -6.462 0.000000 h1 -ATOM 39 H15 MOL 1 -4.146 14.797 -8.028 0.000000 h1 -ATOM 40 H16 MOL 1 -2.655 14.264 -7.277 0.000000 h1 -ATOM 41 H17 MOL 1 -0.213 12.398 -7.381 0.000000 h1 -ATOM 42 H18 MOL 1 -1.209 12.064 -8.794 0.000000 h1 -ATOM 43 H19 MOL 1 -0.778 10.751 -7.642 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 C10 -BOND 4 2 6 8 C2 C6 -BOND 5 2 25 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 26 1 C3 H2 -BOND 9 4 27 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 28 1 N2 H4 -BOND 17 10 15 1 C8 C11 -BOND 18 10 29 1 C8 H5 -BOND 19 10 30 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 13 1 N3 C10 -BOND 22 11 31 1 N3 H7 -BOND 23 12 32 1 C9 H8 -BOND 24 12 33 1 C9 H9 -BOND 25 12 34 1 C9 H10 -BOND 26 13 14 2 C10 O1 -BOND 27 15 16 7 C11 C12 -BOND 28 15 20 8 C11 C16 -BOND 29 16 17 8 C12 C13 -BOND 30 16 35 1 C12 H11 -BOND 31 17 18 7 C13 C14 -BOND 32 17 21 1 C13 O2 -BOND 33 18 19 8 C14 C15 -BOND 34 18 23 1 C14 O3 -BOND 35 19 20 7 C15 C16 -BOND 36 19 36 1 C15 H12 -BOND 37 20 37 1 C16 H13 -BOND 38 21 22 1 O2 C17 -BOND 39 22 38 1 C17 H14 -BOND 40 22 39 1 C17 H15 -BOND 41 22 40 1 C17 H16 -BOND 42 23 24 1 O3 C18 -BOND 43 24 41 1 C18 H17 -BOND 44 24 42 1 C18 H18 -BOND 45 24 43 1 C18 H19 diff --git a/atm/cdk8/002_ffengine/forcefield/15/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/15/ligand.stxff deleted file mode 100644 index 77ce9bd..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/ligand.stxff +++ /dev/null @@ -1,124 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 ns harmonic 1.462 263.80 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm h1 c3 ns harmonic 108.880 61.500 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm c ns c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ns hn harmonic 117.680 46.100 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca os amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/15/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/15/vacuum.frcmod deleted file mode 100644 index 45794e4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/vacuum.frcmod +++ /dev/null @@ -1,331 +0,0 @@ -Force Field parameters of DDLOAPULNRJWBM-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 15.999 -bh 12.011 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bj 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bk 395.700 1.086 -ae-bl 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bm 535.100 1.010 -an-aw 250.300 1.516 -an-bn 375.900 1.097 -an-bo 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bp 527.300 1.013 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 357.500 1.370 -az-bb 378.600 1.398 -az-bg 357.500 1.370 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bw 395.700 1.086 -bd-bf 284.800 1.432 -bf-bx 375.900 1.097 -bf-by 375.900 1.097 -bf-bz 375.900 1.097 -bg-bh 284.800 1.432 -bh-cb 375.900 1.097 -bh-ci 375.900 1.097 -bh-cj 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bj 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bl 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bl 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bk 48.700 119.880 -af-ad-bk 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bm 47.000 125.540 -ah-ab-bj 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bn 47.700 110.490 -ai-an-bo 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bm 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-ap-bt 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bp 46.100 117.680 -aq-ao-bp 48.700 117.550 -aw-an-bn 47.300 110.470 -aw-an-bo 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bw 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 87.300 119.200 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 87.300 119.200 -ay-bd-bf 66.100 117.960 -az-ay-bd 87.300 119.200 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -az-bg-bh 66.100 117.960 -bb-az-bg 87.300 119.200 -bb-bc-bw 48.700 119.880 -bc-bb-bv 48.700 119.880 -bd-bf-bx 62.400 109.780 -bd-bf-by 62.400 109.780 -bd-bf-bz 62.400 109.780 -bg-bh-cb 62.400 109.780 -bg-bh-ci 62.400 109.780 -bg-bh-cj 62.400 109.780 -bn-an-bo 39.000 107.580 -bq-ap-bs 38.800 108.460 -bq-ap-bt 38.800 108.460 -bs-ap-bt 38.800 108.460 -bx-bf-by 38.800 108.460 -bx-bf-bz 38.800 108.460 -by-bf-bz 38.800 108.460 -cb-bh-ci 38.800 108.460 -cb-bh-cj 38.800 108.460 -ci-bh-cj 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bx 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bj 1.100000 180.000 2.0 -ae-af-ad-bk 1.100000 180.000 2.0 -aa-ad-ae-bl 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bm 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -aw-bb-bc-bw 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.77130 0.07260 -bh 1.90689 0.10780 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 0.62100 0.01000 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 0.62100 0.01000 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/15/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/15/vacuum.mol2 deleted file mode 100644 index 0ab8aba..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/vacuum.mol2 +++ /dev/null @@ -1,97 +0,0 @@ -@MOLECULE -LIG -43 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.373 12.365 -12.012 aa 1 LIG -0.000279 - 2 C2 -6.525 11.817 -10.738 ab 1 LIG -0.229002 - 3 C3 -7.723 10.582 -13.027 ad 1 LIG -0.204407 - 4 C4 -6.987 11.781 -13.132 ae 1 LIG -0.193782 - 5 C5 -7.821 10.015 -11.754 af 1 LIG 0.070517 - 6 C6 -7.251 10.622 -10.609 ah 1 LIG 0.057757 - 7 C7 -7.611 9.746 -9.512 ai 1 LIG 0.100836 - 8 N1 -8.284 8.728 -9.977 aj 1 LIG -0.417448 - 9 N2 -8.417 8.861 -11.298 ak 1 LIG -0.023002 - 10 C8 -7.328 9.896 -8.027 an 1 LIG 0.033934 - 11 N3 -4.400 13.649 -11.454 ao 1 LIG -0.495183 - 12 C9 -3.459 14.771 -11.492 ap 1 LIG -0.134275 - 13 C10 -5.536 13.623 -12.192 aq 1 LIG 0.698657 - 14 O1 -5.886 14.506 -12.956 av 1 LIG -0.632725 - 15 C11 -5.955 10.491 -7.739 aw 1 LIG 0.085415 - 16 C12 -5.845 11.761 -7.166 ax 1 LIG -0.287115 - 17 C13 -4.570 12.305 -6.921 ay 1 LIG 0.199749 - 18 C14 -3.431 11.580 -7.226 az 1 LIG 0.195355 - 19 C15 -3.543 10.302 -7.808 bb 1 LIG -0.225178 - 20 C16 -4.802 9.766 -8.060 bc 1 LIG -0.209157 - 21 O2 -4.435 13.561 -6.364 bd 1 LIG -0.352887 - 22 C17 -3.684 14.544 -7.077 bf 1 LIG 0.065183 - 23 O3 -2.193 12.140 -6.941 bg 1 LIG -0.353211 - 24 C18 -1.057 11.807 -7.739 bh 1 LIG 0.066517 - 25 H1 -6.087 12.282 -9.872 bj 1 LIG 0.164433 - 26 H2 -8.176 10.127 -13.899 bk 1 LIG 0.140348 - 27 H3 -6.886 12.230 -14.101 bl 1 LIG 0.142283 - 28 H4 -8.911 8.159 -11.840 bm 1 LIG 0.285181 - 29 H5 -8.098 10.540 -7.594 bn 1 LIG 0.037903 - 30 H6 -7.444 8.931 -7.516 bo 1 LIG 0.037903 - 31 H7 -4.154 12.854 -10.893 bp 1 LIG 0.289373 - 32 H8 -2.449 14.403 -11.339 bq 1 LIG 0.095743 - 33 H9 -3.677 15.463 -10.683 bs 1 LIG 0.095743 - 34 H10 -3.458 15.325 -12.432 bt 1 LIG 0.095743 - 35 H11 -6.730 12.315 -6.919 bu 1 LIG 0.164554 - 36 H12 -2.662 9.727 -8.055 bv 1 LIG 0.150106 - 37 H13 -4.886 8.783 -8.503 bw 1 LIG 0.144072 - 38 H14 -3.621 15.440 -6.462 bx 1 LIG 0.059097 - 39 H15 -4.146 14.797 -8.028 by 1 LIG 0.059097 - 40 H16 -2.655 14.264 -7.277 bz 1 LIG 0.059097 - 41 H17 -0.213 12.398 -7.381 cb 1 LIG 0.054352 - 42 H18 -1.209 12.064 -8.794 ci 1 LIG 0.054352 - 43 H19 -0.778 10.751 -7.642 cj 1 LIG 0.054352 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 25 1 - 6 3 4 2 - 7 3 5 1 - 8 3 26 1 - 9 4 27 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 28 1 - 17 10 15 1 - 18 10 29 1 - 19 10 30 1 - 20 11 12 1 - 21 11 13 1 - 22 11 31 1 - 23 12 32 1 - 24 12 33 1 - 25 12 34 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 35 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 36 1 - 37 20 37 1 - 38 21 22 1 - 39 22 38 1 - 40 22 39 1 - 41 22 40 1 - 42 23 24 1 - 43 24 41 1 - 44 24 42 1 - 45 24 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/15/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/15/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/15/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/15/vacuum_gaff.frcmod deleted file mode 100644 index 45794e4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/vacuum_gaff.frcmod +++ /dev/null @@ -1,331 +0,0 @@ -Force Field parameters of DDLOAPULNRJWBM-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 15.999 -bh 12.011 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bj 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bk 395.700 1.086 -ae-bl 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bm 535.100 1.010 -an-aw 250.300 1.516 -an-bn 375.900 1.097 -an-bo 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bp 527.300 1.013 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 357.500 1.370 -az-bb 378.600 1.398 -az-bg 357.500 1.370 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bw 395.700 1.086 -bd-bf 284.800 1.432 -bf-bx 375.900 1.097 -bf-by 375.900 1.097 -bf-bz 375.900 1.097 -bg-bh 284.800 1.432 -bh-cb 375.900 1.097 -bh-ci 375.900 1.097 -bh-cj 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bj 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bl 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bl 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bk 48.700 119.880 -af-ad-bk 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bm 47.000 125.540 -ah-ab-bj 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bn 47.700 110.490 -ai-an-bo 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bm 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-ap-bt 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bp 46.100 117.680 -aq-ao-bp 48.700 117.550 -aw-an-bn 47.300 110.470 -aw-an-bo 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bw 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 87.300 119.200 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 87.300 119.200 -ay-bd-bf 66.100 117.960 -az-ay-bd 87.300 119.200 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -az-bg-bh 66.100 117.960 -bb-az-bg 87.300 119.200 -bb-bc-bw 48.700 119.880 -bc-bb-bv 48.700 119.880 -bd-bf-bx 62.400 109.780 -bd-bf-by 62.400 109.780 -bd-bf-bz 62.400 109.780 -bg-bh-cb 62.400 109.780 -bg-bh-ci 62.400 109.780 -bg-bh-cj 62.400 109.780 -bn-an-bo 39.000 107.580 -bq-ap-bs 38.800 108.460 -bq-ap-bt 38.800 108.460 -bs-ap-bt 38.800 108.460 -bx-bf-by 38.800 108.460 -bx-bf-bz 38.800 108.460 -by-bf-bz 38.800 108.460 -cb-bh-ci 38.800 108.460 -cb-bh-cj 38.800 108.460 -ci-bh-cj 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bx 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bj 1.100000 180.000 2.0 -ae-af-ad-bk 1.100000 180.000 2.0 -aa-ad-ae-bl 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bm 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -aw-bb-bc-bw 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.77130 0.07260 -bh 1.90689 0.10780 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 0.62100 0.01000 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 0.62100 0.01000 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/15/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/15/vacuum_stxat.mol2 deleted file mode 100644 index 208f945..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/vacuum_stxat.mol2 +++ /dev/null @@ -1,97 +0,0 @@ -@MOLECULE -LIG -43 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.373 12.365 -12.012 ca 1 LIG -0.000279 - 2 C2 -6.525 11.817 -10.738 ca 1 LIG -0.229002 - 3 C3 -7.723 10.582 -13.027 ca 1 LIG -0.204407 - 4 C4 -6.987 11.781 -13.132 ca 1 LIG -0.193782 - 5 C5 -7.821 10.015 -11.754 ca 1 LIG 0.070517 - 6 C6 -7.251 10.622 -10.609 ca 1 LIG 0.057757 - 7 C7 -7.611 9.746 -9.512 cc 1 LIG 0.100836 - 8 N1 -8.284 8.728 -9.977 nd 1 LIG -0.417448 - 9 N2 -8.417 8.861 -11.298 na 1 LIG -0.023002 - 10 C8 -7.328 9.896 -8.027 c3 1 LIG 0.033934 - 11 N3 -4.400 13.649 -11.454 ns 1 LIG -0.495183 - 12 C9 -3.459 14.771 -11.492 c3 1 LIG -0.134275 - 13 C10 -5.536 13.623 -12.192 c 1 LIG 0.698657 - 14 O1 -5.886 14.506 -12.956 o 1 LIG -0.632725 - 15 C11 -5.955 10.491 -7.739 ca 1 LIG 0.085415 - 16 C12 -5.845 11.761 -7.166 ca 1 LIG -0.287115 - 17 C13 -4.570 12.305 -6.921 ca 1 LIG 0.199749 - 18 C14 -3.431 11.580 -7.226 ca 1 LIG 0.195355 - 19 C15 -3.543 10.302 -7.808 ca 1 LIG -0.225178 - 20 C16 -4.802 9.766 -8.060 ca 1 LIG -0.209157 - 21 O2 -4.435 13.561 -6.364 os 1 LIG -0.352887 - 22 C17 -3.684 14.544 -7.077 c3 1 LIG 0.065183 - 23 O3 -2.193 12.140 -6.941 os 1 LIG -0.353211 - 24 C18 -1.057 11.807 -7.739 c3 1 LIG 0.066517 - 25 H1 -6.087 12.282 -9.872 ha 1 LIG 0.164433 - 26 H2 -8.176 10.127 -13.899 ha 1 LIG 0.140348 - 27 H3 -6.886 12.230 -14.101 ha 1 LIG 0.142283 - 28 H4 -8.911 8.159 -11.840 hn 1 LIG 0.285181 - 29 H5 -8.098 10.540 -7.594 hc 1 LIG 0.037903 - 30 H6 -7.444 8.931 -7.516 hc 1 LIG 0.037903 - 31 H7 -4.154 12.854 -10.893 hn 1 LIG 0.289373 - 32 H8 -2.449 14.403 -11.339 h1 1 LIG 0.095743 - 33 H9 -3.677 15.463 -10.683 h1 1 LIG 0.095743 - 34 H10 -3.458 15.325 -12.432 h1 1 LIG 0.095743 - 35 H11 -6.730 12.315 -6.919 ha 1 LIG 0.164554 - 36 H12 -2.662 9.727 -8.055 ha 1 LIG 0.150106 - 37 H13 -4.886 8.783 -8.503 ha 1 LIG 0.144072 - 38 H14 -3.621 15.440 -6.462 h1 1 LIG 0.059097 - 39 H15 -4.146 14.797 -8.028 h1 1 LIG 0.059097 - 40 H16 -2.655 14.264 -7.277 h1 1 LIG 0.059097 - 41 H17 -0.213 12.398 -7.381 h1 1 LIG 0.054352 - 42 H18 -1.209 12.064 -8.794 h1 1 LIG 0.054352 - 43 H19 -0.778 10.751 -7.642 h1 1 LIG 0.054352 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 25 1 - 6 3 4 2 - 7 3 5 1 - 8 3 26 1 - 9 4 27 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 28 1 - 17 10 15 1 - 18 10 29 1 - 19 10 30 1 - 20 11 12 1 - 21 11 13 1 - 22 11 31 1 - 23 12 32 1 - 24 12 33 1 - 25 12 34 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 35 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 36 1 - 37 20 37 1 - 38 21 22 1 - 39 22 38 1 - 40 22 39 1 - 41 22 40 1 - 42 23 24 1 - 43 24 41 1 - 44 24 42 1 - 45 24 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/15/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/15/vacuum_sybyl.mol2 deleted file mode 100644 index 085187d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/15/vacuum_sybyl.mol2 +++ /dev/null @@ -1,97 +0,0 @@ -@MOLECULE -LIG -43 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.373 12.365 -12.012 C.aa 1 LIG -0.000279 - 2 C2 -6.525 11.817 -10.738 C.ab 1 LIG -0.229002 - 3 C3 -7.723 10.582 -13.027 C.ad 1 LIG -0.204407 - 4 C4 -6.987 11.781 -13.132 C.ae 1 LIG -0.193782 - 5 C5 -7.821 10.015 -11.754 C.af 1 LIG 0.070517 - 6 C6 -7.251 10.622 -10.609 C.ah 1 LIG 0.057757 - 7 C7 -7.611 9.746 -9.512 C.ai 1 LIG 0.100836 - 8 N1 -8.284 8.728 -9.977 N.aj 1 LIG -0.417448 - 9 N2 -8.417 8.861 -11.298 N.ak 1 LIG -0.023002 - 10 C8 -7.328 9.896 -8.027 C.an 1 LIG 0.033934 - 11 N3 -4.400 13.649 -11.454 N.ao 1 LIG -0.495183 - 12 C9 -3.459 14.771 -11.492 C.ap 1 LIG -0.134275 - 13 C10 -5.536 13.623 -12.192 C.aq 1 LIG 0.698657 - 14 O1 -5.886 14.506 -12.956 O.av 1 LIG -0.632725 - 15 C11 -5.955 10.491 -7.739 C.aw 1 LIG 0.085415 - 16 C12 -5.845 11.761 -7.166 C.ax 1 LIG -0.287115 - 17 C13 -4.570 12.305 -6.921 C.ay 1 LIG 0.199749 - 18 C14 -3.431 11.580 -7.226 C.az 1 LIG 0.195355 - 19 C15 -3.543 10.302 -7.808 C.bb 1 LIG -0.225178 - 20 C16 -4.802 9.766 -8.060 C.bc 1 LIG -0.209157 - 21 O2 -4.435 13.561 -6.364 O.bd 1 LIG -0.352887 - 22 C17 -3.684 14.544 -7.077 C.bf 1 LIG 0.065183 - 23 O3 -2.193 12.140 -6.941 O.bg 1 LIG -0.353211 - 24 C18 -1.057 11.807 -7.739 C.bh 1 LIG 0.066517 - 25 H1 -6.087 12.282 -9.872 H.bj 1 LIG 0.164433 - 26 H2 -8.176 10.127 -13.899 H.bk 1 LIG 0.140348 - 27 H3 -6.886 12.230 -14.101 H.bl 1 LIG 0.142283 - 28 H4 -8.911 8.159 -11.840 H.bm 1 LIG 0.285181 - 29 H5 -8.098 10.540 -7.594 H.bn 1 LIG 0.037903 - 30 H6 -7.444 8.931 -7.516 H.bo 1 LIG 0.037903 - 31 H7 -4.154 12.854 -10.893 H.bp 1 LIG 0.289373 - 32 H8 -2.449 14.403 -11.339 H.bq 1 LIG 0.095743 - 33 H9 -3.677 15.463 -10.683 H.bs 1 LIG 0.095743 - 34 H10 -3.458 15.325 -12.432 H.bt 1 LIG 0.095743 - 35 H11 -6.730 12.315 -6.919 H.bu 1 LIG 0.164554 - 36 H12 -2.662 9.727 -8.055 H.bv 1 LIG 0.150106 - 37 H13 -4.886 8.783 -8.503 H.bw 1 LIG 0.144072 - 38 H14 -3.621 15.440 -6.462 H.bx 1 LIG 0.059097 - 39 H15 -4.146 14.797 -8.028 H.by 1 LIG 0.059097 - 40 H16 -2.655 14.264 -7.277 H.bz 1 LIG 0.059097 - 41 H17 -0.213 12.398 -7.381 H.cb 1 LIG 0.054352 - 42 H18 -1.209 12.064 -8.794 H.ci 1 LIG 0.054352 - 43 H19 -0.778 10.751 -7.642 H.cj 1 LIG 0.054352 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 25 1 - 6 3 4 2 - 7 3 5 1 - 8 3 26 1 - 9 4 27 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 28 1 - 17 10 15 1 - 18 10 29 1 - 19 10 30 1 - 20 11 12 1 - 21 11 13 1 - 22 11 31 1 - 23 12 32 1 - 24 12 33 1 - 25 12 34 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 35 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 36 1 - 37 20 37 1 - 38 21 22 1 - 39 22 38 1 - 40 22 39 1 - 41 22 40 1 - 42 23 24 1 - 43 24 41 1 - 44 24 42 1 - 45 24 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/16/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/16/L1.frcmod deleted file mode 100644 index 749556c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/L1.frcmod +++ /dev/null @@ -1,304 +0,0 @@ -Force Field parameters of JMTPOBLXKZZYCU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 1.008 -bg 1.008 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bf 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bg 395.700 1.086 -ae-bh 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bj 535.100 1.010 -an-aw 250.300 1.516 -an-bk 375.900 1.097 -an-bl 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bm 527.300 1.013 -ap-bn 375.900 1.097 -ap-bo 375.900 1.097 -ap-bp 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bq 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 250.300 1.516 -az-bb 378.600 1.398 -az-bs 395.700 1.086 -bb-bc 378.600 1.398 -bb-bt 395.700 1.086 -bc-bu 395.700 1.086 -bd-bv 375.900 1.097 -bd-bw 375.900 1.097 -bd-bx 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bf 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bh 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bh 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bg 48.700 119.880 -af-ad-bg 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bj 47.000 125.540 -ah-ab-bf 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bk 47.700 110.490 -ai-an-bl 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bj 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bn 61.500 108.880 -ao-ap-bo 61.500 108.880 -ao-ap-bp 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bm 46.100 117.680 -aq-ao-bm 48.700 117.550 -aw-an-bk 47.300 110.470 -aw-an-bl 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bq 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bu 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 65.600 120.770 -ay-ax-bq 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bs 48.700 119.880 -ay-bd-bv 47.300 110.470 -ay-bd-bw 47.300 110.470 -ay-bd-bx 47.300 110.470 -az-ay-bd 65.600 120.770 -az-bb-bc 68.800 120.020 -az-bb-bt 48.700 119.880 -bb-az-bs 48.700 119.880 -bb-bc-bu 48.700 119.880 -bc-bb-bt 48.700 119.880 -bk-an-bl 39.000 107.580 -bn-ap-bo 38.800 108.460 -bn-ap-bp 38.800 108.460 -bo-ap-bp 38.800 108.460 -bv-bd-bw 39.000 107.580 -bv-bd-bx 39.000 107.580 -bw-bd-bx 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ad-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bb-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bf 1.100000 180.000 2.0 -ae-af-ad-bg 1.100000 180.000 2.0 -aa-ad-ae-bh 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bj 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bq 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bs 1.100000 180.000 2.0 -az-bc-bb-bt 1.100000 180.000 2.0 -aw-bb-bc-bu 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.90689 0.10780 -bf 1.47351 0.01610 -bg 1.47351 0.01610 -bh 1.47351 0.01610 -bj 0.62100 0.01000 -bk 1.45931 0.02080 -bl 1.45931 0.02080 -bm 0.62100 0.01000 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/16/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/16/L1.mol2 deleted file mode 100644 index 7201f8c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/L1.mol2 +++ /dev/null @@ -1,87 +0,0 @@ -@MOLECULE -L1 -38 40 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.371 -12.004 aa 1 L1 0.001121 - 2 C2 -6.522 11.810 -10.734 ab 1 L1 -0.226952 - 3 C3 -7.727 10.578 -13.033 ad 1 L1 -0.204819 - 4 C4 -7.000 11.777 -13.126 ae 1 L1 -0.193882 - 5 C5 -7.824 10.011 -11.759 af 1 L1 0.070619 - 6 C6 -7.245 10.624 -10.600 ah 1 L1 0.057870 - 7 C7 -7.616 9.748 -9.513 ai 1 L1 0.101578 - 8 N1 -8.282 8.733 -9.990 aj 1 L1 -0.419077 - 9 N2 -8.415 8.861 -11.301 ak 1 L1 -0.023816 - 10 C8 -7.338 9.887 -8.025 an 1 L1 0.034024 - 11 N3 -4.412 13.645 -11.446 ao 1 L1 -0.497458 - 12 C9 -3.464 14.768 -11.503 ap 1 L1 -0.132933 - 13 C10 -5.549 13.624 -12.181 aq 1 L1 0.698481 - 14 O1 -5.878 14.520 -12.961 av 1 L1 -0.629186 - 15 C11 -5.960 10.482 -7.736 aw 1 L1 0.094553 - 16 C12 -5.846 11.754 -7.160 ax 1 L1 -0.258365 - 17 C13 -4.582 12.301 -6.916 ay 1 L1 0.147089 - 18 C14 -3.433 11.575 -7.240 az 1 L1 -0.201508 - 19 C15 -3.546 10.307 -7.807 bb 1 L1 -0.139610 - 20 C16 -4.807 9.760 -8.056 bc 1 L1 -0.200271 - 21 C17 -4.457 13.681 -6.301 bd 1 L1 -0.240892 - 22 H1 -6.074 12.289 -9.873 bf 1 L1 0.167472 - 23 H2 -8.173 10.113 -13.906 bg 1 L1 0.138827 - 24 H3 -6.871 12.237 -14.095 bh 1 L1 0.141089 - 25 H4 -8.910 8.154 -11.836 bj 1 L1 0.284002 - 26 H5 -8.097 10.547 -7.600 bk 1 L1 0.036009 - 27 H6 -7.447 8.928 -7.518 bl 1 L1 0.036009 - 28 H7 -4.146 12.836 -10.899 bm 1 L1 0.288327 - 29 H8 -2.447 14.402 -11.342 bn 1 L1 0.094475 - 30 H9 -3.670 15.463 -10.691 bo 1 L1 0.094475 - 31 H10 -3.449 15.323 -12.445 bp 1 L1 0.094475 - 32 H11 -6.733 12.317 -6.912 bq 1 L1 0.145889 - 33 H12 -2.455 11.995 -7.053 bs 1 L1 0.134875 - 34 H13 -2.655 9.746 -8.053 bt 1 L1 0.135315 - 35 H14 -4.891 8.778 -8.500 bu 1 L1 0.135362 - 36 H15 -4.489 14.447 -7.075 bv 1 L1 0.078944 - 37 H16 -3.525 13.781 -5.742 bw 1 L1 0.078944 - 38 H17 -5.268 13.863 -5.599 bx 1 L1 0.078944 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 22 1 - 6 3 4 2 - 7 3 5 1 - 8 3 23 1 - 9 4 24 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 25 1 - 17 10 15 1 - 18 10 26 1 - 19 10 27 1 - 20 11 12 1 - 21 11 13 1 - 22 11 28 1 - 23 12 29 1 - 24 12 30 1 - 25 12 31 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 32 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 33 1 - 35 19 20 2 - 36 19 34 1 - 37 20 35 1 - 38 21 36 1 - 39 21 37 1 - 40 21 38 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/16/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/16/L2.frcmod deleted file mode 100644 index 749556c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/L2.frcmod +++ /dev/null @@ -1,304 +0,0 @@ -Force Field parameters of JMTPOBLXKZZYCU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 1.008 -bg 1.008 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bf 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bg 395.700 1.086 -ae-bh 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bj 535.100 1.010 -an-aw 250.300 1.516 -an-bk 375.900 1.097 -an-bl 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bm 527.300 1.013 -ap-bn 375.900 1.097 -ap-bo 375.900 1.097 -ap-bp 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bq 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 250.300 1.516 -az-bb 378.600 1.398 -az-bs 395.700 1.086 -bb-bc 378.600 1.398 -bb-bt 395.700 1.086 -bc-bu 395.700 1.086 -bd-bv 375.900 1.097 -bd-bw 375.900 1.097 -bd-bx 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bf 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bh 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bh 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bg 48.700 119.880 -af-ad-bg 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bj 47.000 125.540 -ah-ab-bf 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bk 47.700 110.490 -ai-an-bl 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bj 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bn 61.500 108.880 -ao-ap-bo 61.500 108.880 -ao-ap-bp 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bm 46.100 117.680 -aq-ao-bm 48.700 117.550 -aw-an-bk 47.300 110.470 -aw-an-bl 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bq 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bu 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 65.600 120.770 -ay-ax-bq 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bs 48.700 119.880 -ay-bd-bv 47.300 110.470 -ay-bd-bw 47.300 110.470 -ay-bd-bx 47.300 110.470 -az-ay-bd 65.600 120.770 -az-bb-bc 68.800 120.020 -az-bb-bt 48.700 119.880 -bb-az-bs 48.700 119.880 -bb-bc-bu 48.700 119.880 -bc-bb-bt 48.700 119.880 -bk-an-bl 39.000 107.580 -bn-ap-bo 38.800 108.460 -bn-ap-bp 38.800 108.460 -bo-ap-bp 38.800 108.460 -bv-bd-bw 39.000 107.580 -bv-bd-bx 39.000 107.580 -bw-bd-bx 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ad-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bb-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bf 1.100000 180.000 2.0 -ae-af-ad-bg 1.100000 180.000 2.0 -aa-ad-ae-bh 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bj 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bq 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bs 1.100000 180.000 2.0 -az-bc-bb-bt 1.100000 180.000 2.0 -aw-bb-bc-bu 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.90689 0.10780 -bf 1.47351 0.01610 -bg 1.47351 0.01610 -bh 1.47351 0.01610 -bj 0.62100 0.01000 -bk 1.45931 0.02080 -bl 1.45931 0.02080 -bm 0.62100 0.01000 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/16/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/16/L2.mol2 deleted file mode 100644 index d27ef3e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/L2.mol2 +++ /dev/null @@ -1,87 +0,0 @@ -@MOLECULE -L2 -38 40 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.371 -12.004 aa 1 L2 0.001121 - 2 C2 -6.522 11.810 -10.734 ab 1 L2 -0.226952 - 3 C3 -7.727 10.578 -13.033 ad 1 L2 -0.204819 - 4 C4 -7.000 11.777 -13.126 ae 1 L2 -0.193882 - 5 C5 -7.824 10.011 -11.759 af 1 L2 0.070619 - 6 C6 -7.245 10.624 -10.600 ah 1 L2 0.057870 - 7 C7 -7.616 9.748 -9.513 ai 1 L2 0.101578 - 8 N1 -8.282 8.733 -9.990 aj 1 L2 -0.419077 - 9 N2 -8.415 8.861 -11.301 ak 1 L2 -0.023816 - 10 C8 -7.338 9.887 -8.025 an 1 L2 0.034024 - 11 N3 -4.412 13.645 -11.446 ao 1 L2 -0.497458 - 12 C9 -3.464 14.768 -11.503 ap 1 L2 -0.132933 - 13 C10 -5.549 13.624 -12.181 aq 1 L2 0.698481 - 14 O1 -5.878 14.520 -12.961 av 1 L2 -0.629186 - 15 C11 -5.960 10.482 -7.736 aw 1 L2 0.094553 - 16 C12 -5.846 11.754 -7.160 ax 1 L2 -0.258365 - 17 C13 -4.582 12.301 -6.916 ay 1 L2 0.147089 - 18 C14 -3.433 11.575 -7.240 az 1 L2 -0.201508 - 19 C15 -3.546 10.307 -7.807 bb 1 L2 -0.139610 - 20 C16 -4.807 9.760 -8.056 bc 1 L2 -0.200271 - 21 C17 -4.457 13.681 -6.301 bd 1 L2 -0.240892 - 22 H1 -6.074 12.289 -9.873 bf 1 L2 0.167472 - 23 H2 -8.173 10.113 -13.906 bg 1 L2 0.138827 - 24 H3 -6.871 12.237 -14.095 bh 1 L2 0.141089 - 25 H4 -8.910 8.154 -11.836 bj 1 L2 0.284002 - 26 H5 -8.097 10.547 -7.600 bk 1 L2 0.036009 - 27 H6 -7.447 8.928 -7.518 bl 1 L2 0.036009 - 28 H7 -4.146 12.836 -10.899 bm 1 L2 0.288327 - 29 H8 -2.447 14.402 -11.342 bn 1 L2 0.094475 - 30 H9 -3.670 15.463 -10.691 bo 1 L2 0.094475 - 31 H10 -3.449 15.323 -12.445 bp 1 L2 0.094475 - 32 H11 -6.733 12.317 -6.912 bq 1 L2 0.145889 - 33 H12 -2.455 11.995 -7.053 bs 1 L2 0.134875 - 34 H13 -2.655 9.746 -8.053 bt 1 L2 0.135315 - 35 H14 -4.891 8.778 -8.500 bu 1 L2 0.135362 - 36 H15 -4.489 14.447 -7.075 bv 1 L2 0.078944 - 37 H16 -3.525 13.781 -5.742 bw 1 L2 0.078944 - 38 H17 -5.268 13.863 -5.599 bx 1 L2 0.078944 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 22 1 - 6 3 4 2 - 7 3 5 1 - 8 3 23 1 - 9 4 24 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 25 1 - 17 10 15 1 - 18 10 26 1 - 19 10 27 1 - 20 11 12 1 - 21 11 13 1 - 22 11 28 1 - 23 12 29 1 - 24 12 30 1 - 25 12 31 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 32 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 33 1 - 35 19 20 2 - 36 19 34 1 - 37 20 35 1 - 38 21 36 1 - 39 21 37 1 - 40 21 38 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/16/leaprc_header b/atm/cdk8/002_ffengine/forcefield/16/leaprc_header deleted file mode 100644 index e966ba0..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/leaprc_header +++ /dev/null @@ -1,41 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp3" } - { "aq" "C" "sp2" } - { "av" "O" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp3" } - { "bf" "H" "sp3" } - { "bg" "H" "sp3" } - { "bh" "H" "sp3" } - { "bj" "H" "sp3" } - { "bk" "H" "sp3" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/16/ligand.ac b/atm/cdk8/002_ffengine/forcefield/16/ligand.ac deleted file mode 100644 index 826ccd4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/ligand.ac +++ /dev/null @@ -1,80 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H17 C17 N3 O1 -ATOM 1 C1 MOL 1 -6.389 12.371 -12.004 0.000000 ca -ATOM 2 C2 MOL 1 -6.522 11.810 -10.734 0.000000 ca -ATOM 3 C3 MOL 1 -7.727 10.578 -13.033 0.000000 ca -ATOM 4 C4 MOL 1 -7.000 11.777 -13.126 0.000000 ca -ATOM 5 C5 MOL 1 -7.824 10.011 -11.759 0.000000 ca -ATOM 6 C6 MOL 1 -7.245 10.624 -10.600 0.000000 ca -ATOM 7 C7 MOL 1 -7.616 9.748 -9.513 0.000000 cc -ATOM 8 N1 MOL 1 -8.282 8.733 -9.990 0.000000 nd -ATOM 9 N2 MOL 1 -8.415 8.861 -11.301 0.000000 na -ATOM 10 C8 MOL 1 -7.338 9.887 -8.025 0.000000 c3 -ATOM 11 N3 MOL 1 -4.412 13.645 -11.446 0.000000 ns -ATOM 12 C9 MOL 1 -3.464 14.768 -11.503 0.000000 c3 -ATOM 13 C10 MOL 1 -5.549 13.624 -12.181 0.000000 c -ATOM 14 O1 MOL 1 -5.878 14.520 -12.961 0.000000 o -ATOM 15 C11 MOL 1 -5.960 10.482 -7.736 0.000000 ca -ATOM 16 C12 MOL 1 -5.846 11.754 -7.160 0.000000 ca -ATOM 17 C13 MOL 1 -4.582 12.301 -6.916 0.000000 ca -ATOM 18 C14 MOL 1 -3.433 11.575 -7.240 0.000000 ca -ATOM 19 C15 MOL 1 -3.546 10.307 -7.807 0.000000 ca -ATOM 20 C16 MOL 1 -4.807 9.760 -8.056 0.000000 ca -ATOM 21 C17 MOL 1 -4.457 13.681 -6.301 0.000000 c3 -ATOM 22 H1 MOL 1 -6.074 12.289 -9.873 0.000000 ha -ATOM 23 H2 MOL 1 -8.173 10.113 -13.906 0.000000 ha -ATOM 24 H3 MOL 1 -6.871 12.237 -14.095 0.000000 ha -ATOM 25 H4 MOL 1 -8.910 8.154 -11.836 0.000000 hn -ATOM 26 H5 MOL 1 -8.097 10.547 -7.600 0.000000 hc -ATOM 27 H6 MOL 1 -7.447 8.928 -7.518 0.000000 hc -ATOM 28 H7 MOL 1 -4.146 12.836 -10.899 0.000000 hn -ATOM 29 H8 MOL 1 -2.447 14.402 -11.342 0.000000 h1 -ATOM 30 H9 MOL 1 -3.670 15.463 -10.691 0.000000 h1 -ATOM 31 H10 MOL 1 -3.449 15.323 -12.445 0.000000 h1 -ATOM 32 H11 MOL 1 -6.733 12.317 -6.912 0.000000 ha -ATOM 33 H12 MOL 1 -2.455 11.995 -7.053 0.000000 ha -ATOM 34 H13 MOL 1 -2.655 9.746 -8.053 0.000000 ha -ATOM 35 H14 MOL 1 -4.891 8.778 -8.500 0.000000 ha -ATOM 36 H15 MOL 1 -4.489 14.447 -7.075 0.000000 hc -ATOM 37 H16 MOL 1 -3.525 13.781 -5.742 0.000000 hc -ATOM 38 H17 MOL 1 -5.268 13.863 -5.599 0.000000 hc -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 C10 -BOND 4 2 6 8 C2 C6 -BOND 5 2 22 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 23 1 C3 H2 -BOND 9 4 24 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 25 1 N2 H4 -BOND 17 10 15 1 C8 C11 -BOND 18 10 26 1 C8 H5 -BOND 19 10 27 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 13 1 N3 C10 -BOND 22 11 28 1 N3 H7 -BOND 23 12 29 1 C9 H8 -BOND 24 12 30 1 C9 H9 -BOND 25 12 31 1 C9 H10 -BOND 26 13 14 2 C10 O1 -BOND 27 15 16 7 C11 C12 -BOND 28 15 20 8 C11 C16 -BOND 29 16 17 8 C12 C13 -BOND 30 16 32 1 C12 H11 -BOND 31 17 18 7 C13 C14 -BOND 32 17 21 1 C13 C17 -BOND 33 18 19 8 C14 C15 -BOND 34 18 33 1 C14 H12 -BOND 35 19 20 7 C15 C16 -BOND 36 19 34 1 C15 H13 -BOND 37 20 35 1 C16 H14 -BOND 38 21 36 1 C17 H15 -BOND 39 21 37 1 C17 H16 -BOND 40 21 38 1 C17 H17 diff --git a/atm/cdk8/002_ffengine/forcefield/16/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/16/ligand.stxff deleted file mode 100644 index 4cdcc5c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/ligand.stxff +++ /dev/null @@ -1,112 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 ns harmonic 1.462 263.80 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm h1 c3 ns harmonic 108.880 61.500 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm c ns c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ns hn harmonic 117.680 46.100 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/16/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/16/vacuum.frcmod deleted file mode 100644 index 749556c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/vacuum.frcmod +++ /dev/null @@ -1,304 +0,0 @@ -Force Field parameters of JMTPOBLXKZZYCU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 1.008 -bg 1.008 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bf 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bg 395.700 1.086 -ae-bh 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bj 535.100 1.010 -an-aw 250.300 1.516 -an-bk 375.900 1.097 -an-bl 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bm 527.300 1.013 -ap-bn 375.900 1.097 -ap-bo 375.900 1.097 -ap-bp 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bq 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 250.300 1.516 -az-bb 378.600 1.398 -az-bs 395.700 1.086 -bb-bc 378.600 1.398 -bb-bt 395.700 1.086 -bc-bu 395.700 1.086 -bd-bv 375.900 1.097 -bd-bw 375.900 1.097 -bd-bx 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bf 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bh 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bh 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bg 48.700 119.880 -af-ad-bg 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bj 47.000 125.540 -ah-ab-bf 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bk 47.700 110.490 -ai-an-bl 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bj 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bn 61.500 108.880 -ao-ap-bo 61.500 108.880 -ao-ap-bp 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bm 46.100 117.680 -aq-ao-bm 48.700 117.550 -aw-an-bk 47.300 110.470 -aw-an-bl 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bq 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bu 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 65.600 120.770 -ay-ax-bq 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bs 48.700 119.880 -ay-bd-bv 47.300 110.470 -ay-bd-bw 47.300 110.470 -ay-bd-bx 47.300 110.470 -az-ay-bd 65.600 120.770 -az-bb-bc 68.800 120.020 -az-bb-bt 48.700 119.880 -bb-az-bs 48.700 119.880 -bb-bc-bu 48.700 119.880 -bc-bb-bt 48.700 119.880 -bk-an-bl 39.000 107.580 -bn-ap-bo 38.800 108.460 -bn-ap-bp 38.800 108.460 -bo-ap-bp 38.800 108.460 -bv-bd-bw 39.000 107.580 -bv-bd-bx 39.000 107.580 -bw-bd-bx 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ad-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bb-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bf 1.100000 180.000 2.0 -ae-af-ad-bg 1.100000 180.000 2.0 -aa-ad-ae-bh 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bj 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bq 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bs 1.100000 180.000 2.0 -az-bc-bb-bt 1.100000 180.000 2.0 -aw-bb-bc-bu 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.90689 0.10780 -bf 1.47351 0.01610 -bg 1.47351 0.01610 -bh 1.47351 0.01610 -bj 0.62100 0.01000 -bk 1.45931 0.02080 -bl 1.45931 0.02080 -bm 0.62100 0.01000 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/16/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/16/vacuum.mol2 deleted file mode 100644 index 83230b9..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/vacuum.mol2 +++ /dev/null @@ -1,87 +0,0 @@ -@MOLECULE -LIG -38 40 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.371 -12.004 aa 1 LIG 0.001121 - 2 C2 -6.522 11.810 -10.734 ab 1 LIG -0.226952 - 3 C3 -7.727 10.578 -13.033 ad 1 LIG -0.204819 - 4 C4 -7.000 11.777 -13.126 ae 1 LIG -0.193882 - 5 C5 -7.824 10.011 -11.759 af 1 LIG 0.070619 - 6 C6 -7.245 10.624 -10.600 ah 1 LIG 0.057870 - 7 C7 -7.616 9.748 -9.513 ai 1 LIG 0.101578 - 8 N1 -8.282 8.733 -9.990 aj 1 LIG -0.419077 - 9 N2 -8.415 8.861 -11.301 ak 1 LIG -0.023816 - 10 C8 -7.338 9.887 -8.025 an 1 LIG 0.034024 - 11 N3 -4.412 13.645 -11.446 ao 1 LIG -0.497458 - 12 C9 -3.464 14.768 -11.503 ap 1 LIG -0.132933 - 13 C10 -5.549 13.624 -12.181 aq 1 LIG 0.698481 - 14 O1 -5.878 14.520 -12.961 av 1 LIG -0.629186 - 15 C11 -5.960 10.482 -7.736 aw 1 LIG 0.094553 - 16 C12 -5.846 11.754 -7.160 ax 1 LIG -0.258365 - 17 C13 -4.582 12.301 -6.916 ay 1 LIG 0.147089 - 18 C14 -3.433 11.575 -7.240 az 1 LIG -0.201508 - 19 C15 -3.546 10.307 -7.807 bb 1 LIG -0.139610 - 20 C16 -4.807 9.760 -8.056 bc 1 LIG -0.200271 - 21 C17 -4.457 13.681 -6.301 bd 1 LIG -0.240892 - 22 H1 -6.074 12.289 -9.873 bf 1 LIG 0.167472 - 23 H2 -8.173 10.113 -13.906 bg 1 LIG 0.138827 - 24 H3 -6.871 12.237 -14.095 bh 1 LIG 0.141089 - 25 H4 -8.910 8.154 -11.836 bj 1 LIG 0.284002 - 26 H5 -8.097 10.547 -7.600 bk 1 LIG 0.036009 - 27 H6 -7.447 8.928 -7.518 bl 1 LIG 0.036009 - 28 H7 -4.146 12.836 -10.899 bm 1 LIG 0.288327 - 29 H8 -2.447 14.402 -11.342 bn 1 LIG 0.094475 - 30 H9 -3.670 15.463 -10.691 bo 1 LIG 0.094475 - 31 H10 -3.449 15.323 -12.445 bp 1 LIG 0.094475 - 32 H11 -6.733 12.317 -6.912 bq 1 LIG 0.145889 - 33 H12 -2.455 11.995 -7.053 bs 1 LIG 0.134875 - 34 H13 -2.655 9.746 -8.053 bt 1 LIG 0.135315 - 35 H14 -4.891 8.778 -8.500 bu 1 LIG 0.135362 - 36 H15 -4.489 14.447 -7.075 bv 1 LIG 0.078944 - 37 H16 -3.525 13.781 -5.742 bw 1 LIG 0.078944 - 38 H17 -5.268 13.863 -5.599 bx 1 LIG 0.078944 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 22 1 - 6 3 4 2 - 7 3 5 1 - 8 3 23 1 - 9 4 24 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 25 1 - 17 10 15 1 - 18 10 26 1 - 19 10 27 1 - 20 11 12 1 - 21 11 13 1 - 22 11 28 1 - 23 12 29 1 - 24 12 30 1 - 25 12 31 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 32 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 33 1 - 35 19 20 2 - 36 19 34 1 - 37 20 35 1 - 38 21 36 1 - 39 21 37 1 - 40 21 38 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/16/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/16/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/16/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/16/vacuum_gaff.frcmod deleted file mode 100644 index 749556c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/vacuum_gaff.frcmod +++ /dev/null @@ -1,304 +0,0 @@ -Force Field parameters of JMTPOBLXKZZYCU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 1.008 -bg 1.008 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bf 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bg 395.700 1.086 -ae-bh 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bj 535.100 1.010 -an-aw 250.300 1.516 -an-bk 375.900 1.097 -an-bl 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bm 527.300 1.013 -ap-bn 375.900 1.097 -ap-bo 375.900 1.097 -ap-bp 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bq 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 250.300 1.516 -az-bb 378.600 1.398 -az-bs 395.700 1.086 -bb-bc 378.600 1.398 -bb-bt 395.700 1.086 -bc-bu 395.700 1.086 -bd-bv 375.900 1.097 -bd-bw 375.900 1.097 -bd-bx 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bf 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bh 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bh 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bg 48.700 119.880 -af-ad-bg 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bj 47.000 125.540 -ah-ab-bf 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bk 47.700 110.490 -ai-an-bl 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bj 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bn 61.500 108.880 -ao-ap-bo 61.500 108.880 -ao-ap-bp 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bm 46.100 117.680 -aq-ao-bm 48.700 117.550 -aw-an-bk 47.300 110.470 -aw-an-bl 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bq 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bu 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 65.600 120.770 -ay-ax-bq 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bs 48.700 119.880 -ay-bd-bv 47.300 110.470 -ay-bd-bw 47.300 110.470 -ay-bd-bx 47.300 110.470 -az-ay-bd 65.600 120.770 -az-bb-bc 68.800 120.020 -az-bb-bt 48.700 119.880 -bb-az-bs 48.700 119.880 -bb-bc-bu 48.700 119.880 -bc-bb-bt 48.700 119.880 -bk-an-bl 39.000 107.580 -bn-ap-bo 38.800 108.460 -bn-ap-bp 38.800 108.460 -bo-ap-bp 38.800 108.460 -bv-bd-bw 39.000 107.580 -bv-bd-bx 39.000 107.580 -bw-bd-bx 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ad-ae-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bb-bc-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bf 1.100000 180.000 2.0 -ae-af-ad-bg 1.100000 180.000 2.0 -aa-ad-ae-bh 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bj 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bq 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bs 1.100000 180.000 2.0 -az-bc-bb-bt 1.100000 180.000 2.0 -aw-bb-bc-bu 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.90689 0.10780 -bf 1.47351 0.01610 -bg 1.47351 0.01610 -bh 1.47351 0.01610 -bj 0.62100 0.01000 -bk 1.45931 0.02080 -bl 1.45931 0.02080 -bm 0.62100 0.01000 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/16/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/16/vacuum_stxat.mol2 deleted file mode 100644 index ab4182c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/vacuum_stxat.mol2 +++ /dev/null @@ -1,87 +0,0 @@ -@MOLECULE -LIG -38 40 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.371 -12.004 ca 1 LIG 0.001121 - 2 C2 -6.522 11.810 -10.734 ca 1 LIG -0.226952 - 3 C3 -7.727 10.578 -13.033 ca 1 LIG -0.204819 - 4 C4 -7.000 11.777 -13.126 ca 1 LIG -0.193882 - 5 C5 -7.824 10.011 -11.759 ca 1 LIG 0.070619 - 6 C6 -7.245 10.624 -10.600 ca 1 LIG 0.057870 - 7 C7 -7.616 9.748 -9.513 cc 1 LIG 0.101578 - 8 N1 -8.282 8.733 -9.990 nd 1 LIG -0.419077 - 9 N2 -8.415 8.861 -11.301 na 1 LIG -0.023816 - 10 C8 -7.338 9.887 -8.025 c3 1 LIG 0.034024 - 11 N3 -4.412 13.645 -11.446 ns 1 LIG -0.497458 - 12 C9 -3.464 14.768 -11.503 c3 1 LIG -0.132933 - 13 C10 -5.549 13.624 -12.181 c 1 LIG 0.698481 - 14 O1 -5.878 14.520 -12.961 o 1 LIG -0.629186 - 15 C11 -5.960 10.482 -7.736 ca 1 LIG 0.094553 - 16 C12 -5.846 11.754 -7.160 ca 1 LIG -0.258365 - 17 C13 -4.582 12.301 -6.916 ca 1 LIG 0.147089 - 18 C14 -3.433 11.575 -7.240 ca 1 LIG -0.201508 - 19 C15 -3.546 10.307 -7.807 ca 1 LIG -0.139610 - 20 C16 -4.807 9.760 -8.056 ca 1 LIG -0.200271 - 21 C17 -4.457 13.681 -6.301 c3 1 LIG -0.240892 - 22 H1 -6.074 12.289 -9.873 ha 1 LIG 0.167472 - 23 H2 -8.173 10.113 -13.906 ha 1 LIG 0.138827 - 24 H3 -6.871 12.237 -14.095 ha 1 LIG 0.141089 - 25 H4 -8.910 8.154 -11.836 hn 1 LIG 0.284002 - 26 H5 -8.097 10.547 -7.600 hc 1 LIG 0.036009 - 27 H6 -7.447 8.928 -7.518 hc 1 LIG 0.036009 - 28 H7 -4.146 12.836 -10.899 hn 1 LIG 0.288327 - 29 H8 -2.447 14.402 -11.342 h1 1 LIG 0.094475 - 30 H9 -3.670 15.463 -10.691 h1 1 LIG 0.094475 - 31 H10 -3.449 15.323 -12.445 h1 1 LIG 0.094475 - 32 H11 -6.733 12.317 -6.912 ha 1 LIG 0.145889 - 33 H12 -2.455 11.995 -7.053 ha 1 LIG 0.134875 - 34 H13 -2.655 9.746 -8.053 ha 1 LIG 0.135315 - 35 H14 -4.891 8.778 -8.500 ha 1 LIG 0.135362 - 36 H15 -4.489 14.447 -7.075 hc 1 LIG 0.078944 - 37 H16 -3.525 13.781 -5.742 hc 1 LIG 0.078944 - 38 H17 -5.268 13.863 -5.599 hc 1 LIG 0.078944 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 22 1 - 6 3 4 2 - 7 3 5 1 - 8 3 23 1 - 9 4 24 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 25 1 - 17 10 15 1 - 18 10 26 1 - 19 10 27 1 - 20 11 12 1 - 21 11 13 1 - 22 11 28 1 - 23 12 29 1 - 24 12 30 1 - 25 12 31 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 32 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 33 1 - 35 19 20 2 - 36 19 34 1 - 37 20 35 1 - 38 21 36 1 - 39 21 37 1 - 40 21 38 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/16/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/16/vacuum_sybyl.mol2 deleted file mode 100644 index 5e92770..0000000 --- a/atm/cdk8/002_ffengine/forcefield/16/vacuum_sybyl.mol2 +++ /dev/null @@ -1,87 +0,0 @@ -@MOLECULE -LIG -38 40 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.371 -12.004 C.aa 1 LIG 0.001121 - 2 C2 -6.522 11.810 -10.734 C.ab 1 LIG -0.226952 - 3 C3 -7.727 10.578 -13.033 C.ad 1 LIG -0.204819 - 4 C4 -7.000 11.777 -13.126 C.ae 1 LIG -0.193882 - 5 C5 -7.824 10.011 -11.759 C.af 1 LIG 0.070619 - 6 C6 -7.245 10.624 -10.600 C.ah 1 LIG 0.057870 - 7 C7 -7.616 9.748 -9.513 C.ai 1 LIG 0.101578 - 8 N1 -8.282 8.733 -9.990 N.aj 1 LIG -0.419077 - 9 N2 -8.415 8.861 -11.301 N.ak 1 LIG -0.023816 - 10 C8 -7.338 9.887 -8.025 C.an 1 LIG 0.034024 - 11 N3 -4.412 13.645 -11.446 N.ao 1 LIG -0.497458 - 12 C9 -3.464 14.768 -11.503 C.ap 1 LIG -0.132933 - 13 C10 -5.549 13.624 -12.181 C.aq 1 LIG 0.698481 - 14 O1 -5.878 14.520 -12.961 O.av 1 LIG -0.629186 - 15 C11 -5.960 10.482 -7.736 C.aw 1 LIG 0.094553 - 16 C12 -5.846 11.754 -7.160 C.ax 1 LIG -0.258365 - 17 C13 -4.582 12.301 -6.916 C.ay 1 LIG 0.147089 - 18 C14 -3.433 11.575 -7.240 C.az 1 LIG -0.201508 - 19 C15 -3.546 10.307 -7.807 C.bb 1 LIG -0.139610 - 20 C16 -4.807 9.760 -8.056 C.bc 1 LIG -0.200271 - 21 C17 -4.457 13.681 -6.301 C.bd 1 LIG -0.240892 - 22 H1 -6.074 12.289 -9.873 H.bf 1 LIG 0.167472 - 23 H2 -8.173 10.113 -13.906 H.bg 1 LIG 0.138827 - 24 H3 -6.871 12.237 -14.095 H.bh 1 LIG 0.141089 - 25 H4 -8.910 8.154 -11.836 H.bj 1 LIG 0.284002 - 26 H5 -8.097 10.547 -7.600 H.bk 1 LIG 0.036009 - 27 H6 -7.447 8.928 -7.518 H.bl 1 LIG 0.036009 - 28 H7 -4.146 12.836 -10.899 H.bm 1 LIG 0.288327 - 29 H8 -2.447 14.402 -11.342 H.bn 1 LIG 0.094475 - 30 H9 -3.670 15.463 -10.691 H.bo 1 LIG 0.094475 - 31 H10 -3.449 15.323 -12.445 H.bp 1 LIG 0.094475 - 32 H11 -6.733 12.317 -6.912 H.bq 1 LIG 0.145889 - 33 H12 -2.455 11.995 -7.053 H.bs 1 LIG 0.134875 - 34 H13 -2.655 9.746 -8.053 H.bt 1 LIG 0.135315 - 35 H14 -4.891 8.778 -8.500 H.bu 1 LIG 0.135362 - 36 H15 -4.489 14.447 -7.075 H.bv 1 LIG 0.078944 - 37 H16 -3.525 13.781 -5.742 H.bw 1 LIG 0.078944 - 38 H17 -5.268 13.863 -5.599 H.bx 1 LIG 0.078944 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 22 1 - 6 3 4 2 - 7 3 5 1 - 8 3 23 1 - 9 4 24 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 25 1 - 17 10 15 1 - 18 10 26 1 - 19 10 27 1 - 20 11 12 1 - 21 11 13 1 - 22 11 28 1 - 23 12 29 1 - 24 12 30 1 - 25 12 31 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 32 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 33 1 - 35 19 20 2 - 36 19 34 1 - 37 20 35 1 - 38 21 36 1 - 39 21 37 1 - 40 21 38 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/17/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/17/L1.frcmod deleted file mode 100644 index 7169d9b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/L1.frcmod +++ /dev/null @@ -1,335 +0,0 @@ -Force Field parameters of KBXKPZZOWBAGTC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bh 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bj 395.700 1.086 -ae-bk 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bl 535.100 1.010 -an-aw 250.300 1.516 -an-bm 375.900 1.097 -an-bn 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bo 527.300 1.013 -ap-bp 375.900 1.097 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bt 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 349.500 1.384 -az-bb 378.600 1.398 -az-bg 308.200 1.456 -bb-bc 378.600 1.398 -bb-bu 395.700 1.086 -bc-bv 395.700 1.086 -bd-bf 300.500 1.356 -bd-bx 262.900 1.463 -bf-bg 450.700 1.317 -bg-bw 403.900 1.082 -bx-by 375.900 1.097 -bx-bz 375.900 1.097 -bx-cb 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bh 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bk 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bk 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bj 48.700 119.880 -af-ad-bj 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bl 47.000 125.540 -ah-ab-bh 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bm 47.700 110.490 -ai-an-bn 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bl 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bp 61.500 108.880 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bo 46.100 117.680 -aq-ao-bo 48.700 117.550 -aw-an-bm 47.300 110.470 -aw-an-bn 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bt 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bv 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 87.200 118.340 -ay-ax-bt 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 67.100 120.790 -ay-bd-bf 85.900 117.850 -ay-bd-bx 64.200 124.360 -az-ay-bd 87.200 118.340 -az-bb-bc 68.800 120.020 -az-bb-bu 48.700 119.880 -az-bg-bf 85.300 123.240 -az-bg-bw 45.400 129.250 -bb-az-bg 67.100 120.790 -bb-bc-bv 48.700 119.880 -bc-bb-bu 48.700 119.880 -bd-bf-bg 93.800 103.820 -bd-bx-by 61.500 108.780 -bd-bx-bz 61.500 108.780 -bd-bx-cb 61.500 108.780 -bf-bd-bx 82.400 120.180 -bf-bg-bw 64.300 118.470 -bm-an-bn 39.000 107.580 -bp-ap-bq 38.800 108.460 -bp-ap-bs 38.800 108.460 -bq-ap-bs 38.800 108.460 -by-bx-bz 38.800 108.460 -by-bx-cb 38.800 108.460 -bz-bx-cb 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bl 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bl 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bo 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bx-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bx-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bx-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bf-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bx-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bx-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bx-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ad-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bb-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bh 1.100000 180.000 2.0 -ae-af-ad-bj 1.100000 180.000 2.0 -aa-ad-ae-bk 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bl 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bt 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bu 1.100000 180.000 2.0 -aw-bb-bc-bv 1.100000 180.000 2.0 -ay-bf-bd-bx 1.100000 180.000 2.0 -az-bf-bg-bw 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.89931 0.09410 -bg 1.86059 0.09880 -bh 1.47351 0.01610 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 0.62100 0.01000 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 0.62100 0.01000 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/17/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/17/L1.mol2 deleted file mode 100644 index f6e9bad..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/L1.mol2 +++ /dev/null @@ -1,94 +0,0 @@ -@MOLECULE -L1 -41 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.381 12.369 -12.012 aa 1 L1 0.002984 - 2 C2 -6.511 11.812 -10.736 ab 1 L1 -0.226158 - 3 C3 -7.730 10.582 -13.030 ad 1 L1 -0.205678 - 4 C4 -6.999 11.778 -13.126 ae 1 L1 -0.193497 - 5 C5 -7.825 10.017 -11.754 af 1 L1 0.070623 - 6 C6 -7.241 10.627 -10.601 ah 1 L1 0.057307 - 7 C7 -7.609 9.751 -9.510 ai 1 L1 0.101593 - 8 N1 -8.285 8.740 -9.985 aj 1 L1 -0.422619 - 9 N2 -8.419 8.867 -11.298 ak 1 L1 -0.025260 - 10 C8 -7.322 9.887 -8.024 an 1 L1 0.033276 - 11 N3 -4.383 13.620 -11.493 ao 1 L1 -0.497374 - 12 C9 -3.424 14.728 -11.579 ap 1 L1 -0.133209 - 13 C10 -5.537 13.614 -12.198 aq 1 L1 0.698412 - 14 O1 -5.877 14.516 -12.965 av 1 L1 -0.626664 - 15 C11 -5.952 10.501 -7.727 aw 1 L1 0.095204 - 16 C12 -5.880 11.772 -7.154 ax 1 L1 -0.262560 - 17 C13 -4.613 12.316 -6.912 ay 1 L1 0.058524 - 18 C14 -3.442 11.562 -7.243 az 1 L1 0.055316 - 19 C15 -3.506 10.284 -7.806 bb 1 L1 -0.191565 - 20 C16 -4.793 9.778 -8.042 bc 1 L1 -0.202949 - 21 N4 -4.094 13.546 -6.366 bd 1 L1 0.195486 - 22 N5 -2.788 13.529 -6.374 bf 1 L1 -0.422736 - 23 C17 -2.383 12.368 -6.882 bg 1 L1 -0.014992 - 24 H1 -6.056 12.286 -9.879 bh 1 L1 0.169288 - 25 H2 -8.182 10.123 -13.898 bj 1 L1 0.139102 - 26 H3 -6.875 12.238 -14.096 bk 1 L1 0.142220 - 27 H4 -8.914 8.160 -11.833 bl 1 L1 0.283556 - 28 H5 -8.085 10.549 -7.605 bm 1 L1 0.042630 - 29 H6 -7.451 8.940 -7.498 bn 1 L1 0.042630 - 30 H7 -4.115 12.806 -10.957 bo 1 L1 0.287956 - 31 H8 -2.821 14.739 -10.672 bp 1 L1 0.094898 - 32 H9 -3.888 15.711 -11.672 bq 1 L1 0.094898 - 33 H10 -2.720 14.604 -12.405 bs 1 L1 0.094898 - 34 H11 -6.777 12.319 -6.913 bt 1 L1 0.136211 - 35 H12 -2.615 9.713 -8.045 bu 1 L1 0.140675 - 36 H13 -4.899 8.798 -8.480 bv 1 L1 0.138836 - 37 H14 -1.369 12.025 -7.027 bw 1 L1 0.143911 - 38 C18 -5.048 14.627 -5.887 bx 1 L1 -0.196985 - 39 H15 -4.477 15.476 -5.510 by 1 L1 0.100605 - 40 H16 -5.676 14.952 -6.716 bz 1 L1 0.100605 - 41 H17 -5.676 14.230 -5.089 cb 1 L1 0.100605 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 24 1 - 6 3 4 2 - 7 3 5 1 - 8 3 25 1 - 9 4 26 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 27 1 - 17 10 15 1 - 18 10 28 1 - 19 10 29 1 - 20 11 12 1 - 21 11 13 1 - 22 11 30 1 - 23 12 31 1 - 24 12 32 1 - 25 12 33 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 34 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 35 1 - 37 20 36 1 - 38 21 22 1 - 39 21 38 1 - 40 22 23 2 - 41 23 37 1 - 42 38 39 1 - 43 38 40 1 - 44 38 41 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/17/leaprc_header b/atm/cdk8/002_ffengine/forcefield/17/leaprc_header deleted file mode 100644 index cf48479..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/leaprc_header +++ /dev/null @@ -1,44 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp3" } - { "aq" "C" "sp2" } - { "av" "O" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp3" } - { "bf" "N" "sp2" } - { "bg" "C" "sp2" } - { "bh" "H" "sp3" } - { "bj" "H" "sp3" } - { "bk" "H" "sp3" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "C" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/17/ligand.ac b/atm/cdk8/002_ffengine/forcefield/17/ligand.ac deleted file mode 100644 index 1b67e23..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/ligand.ac +++ /dev/null @@ -1,87 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H17 C18 N5 O1 -ATOM 1 C1 MOL 1 -6.381 12.369 -12.012 0.000000 ca -ATOM 2 C2 MOL 1 -6.511 11.812 -10.736 0.000000 ca -ATOM 3 C3 MOL 1 -7.730 10.582 -13.030 0.000000 ca -ATOM 4 C4 MOL 1 -6.999 11.778 -13.126 0.000000 ca -ATOM 5 C5 MOL 1 -7.825 10.017 -11.754 0.000000 ca -ATOM 6 C6 MOL 1 -7.241 10.627 -10.601 0.000000 ca -ATOM 7 C7 MOL 1 -7.609 9.751 -9.510 0.000000 cc -ATOM 8 N1 MOL 1 -8.285 8.740 -9.985 0.000000 nd -ATOM 9 N2 MOL 1 -8.419 8.867 -11.298 0.000000 na -ATOM 10 C8 MOL 1 -7.322 9.887 -8.024 0.000000 c3 -ATOM 11 N3 MOL 1 -4.383 13.620 -11.493 0.000000 ns -ATOM 12 C9 MOL 1 -3.424 14.728 -11.579 0.000000 c3 -ATOM 13 C10 MOL 1 -5.537 13.614 -12.198 0.000000 c -ATOM 14 O1 MOL 1 -5.877 14.516 -12.965 0.000000 o -ATOM 15 C11 MOL 1 -5.952 10.501 -7.727 0.000000 ca -ATOM 16 C12 MOL 1 -5.880 11.772 -7.154 0.000000 ca -ATOM 17 C13 MOL 1 -4.613 12.316 -6.912 0.000000 ca -ATOM 18 C14 MOL 1 -3.442 11.562 -7.243 0.000000 ca -ATOM 19 C15 MOL 1 -3.506 10.284 -7.806 0.000000 ca -ATOM 20 C16 MOL 1 -4.793 9.778 -8.042 0.000000 ca -ATOM 21 N4 MOL 1 -4.094 13.546 -6.366 0.000000 na -ATOM 22 N5 MOL 1 -2.788 13.529 -6.374 0.000000 nc -ATOM 23 C17 MOL 1 -2.383 12.368 -6.882 0.000000 cd -ATOM 24 H1 MOL 1 -6.056 12.286 -9.879 0.000000 ha -ATOM 25 H2 MOL 1 -8.182 10.123 -13.898 0.000000 ha -ATOM 26 H3 MOL 1 -6.875 12.238 -14.096 0.000000 ha -ATOM 27 H4 MOL 1 -8.914 8.160 -11.833 0.000000 hn -ATOM 28 H5 MOL 1 -8.085 10.549 -7.605 0.000000 hc -ATOM 29 H6 MOL 1 -7.451 8.940 -7.498 0.000000 hc -ATOM 30 H7 MOL 1 -4.115 12.806 -10.957 0.000000 hn -ATOM 31 H8 MOL 1 -2.821 14.739 -10.672 0.000000 h1 -ATOM 32 H9 MOL 1 -3.888 15.711 -11.672 0.000000 h1 -ATOM 33 H10 MOL 1 -2.720 14.604 -12.405 0.000000 h1 -ATOM 34 H11 MOL 1 -6.777 12.319 -6.913 0.000000 ha -ATOM 35 H12 MOL 1 -2.615 9.713 -8.045 0.000000 ha -ATOM 36 H13 MOL 1 -4.899 8.798 -8.480 0.000000 ha -ATOM 37 H14 MOL 1 -1.369 12.025 -7.027 0.000000 h4 -ATOM 38 C18 MOL 1 -5.048 14.627 -5.887 0.000000 c3 -ATOM 39 H15 MOL 1 -4.477 15.476 -5.510 0.000000 h1 -ATOM 40 H16 MOL 1 -5.676 14.952 -6.716 0.000000 h1 -ATOM 41 H17 MOL 1 -5.676 14.230 -5.089 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 C10 -BOND 4 2 6 8 C2 C6 -BOND 5 2 24 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 25 1 C3 H2 -BOND 9 4 26 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 27 1 N2 H4 -BOND 17 10 15 1 C8 C11 -BOND 18 10 28 1 C8 H5 -BOND 19 10 29 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 13 1 N3 C10 -BOND 22 11 30 1 N3 H7 -BOND 23 12 31 1 C9 H8 -BOND 24 12 32 1 C9 H9 -BOND 25 12 33 1 C9 H10 -BOND 26 13 14 2 C10 O1 -BOND 27 15 16 7 C11 C12 -BOND 28 15 20 8 C11 C16 -BOND 29 16 17 8 C12 C13 -BOND 30 16 34 1 C12 H11 -BOND 31 17 18 7 C13 C14 -BOND 32 17 21 1 C13 N4 -BOND 33 18 19 8 C14 C15 -BOND 34 18 23 1 C14 C17 -BOND 35 19 20 7 C15 C16 -BOND 36 19 35 1 C15 H12 -BOND 37 20 36 1 C16 H13 -BOND 38 21 22 1 N4 N5 -BOND 39 21 38 1 N4 C18 -BOND 40 22 23 2 N5 C17 -BOND 41 23 37 1 C17 H14 -BOND 42 38 39 1 C18 H15 -BOND 43 38 40 1 C18 H16 -BOND 44 38 41 1 C18 H17 diff --git a/atm/cdk8/002_ffengine/forcefield/17/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/17/ligand.stxff deleted file mode 100644 index 55b542c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/ligand.stxff +++ /dev/null @@ -1,145 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 ns harmonic 1.462 263.80 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm na nc harmonic 1.356 300.50 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm h1 c3 ns harmonic 108.880 61.500 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm c ns c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ns hn harmonic 117.680 46.100 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca na nc harmonic 117.850 85.900 gaff nan nan -angleterm c3 na ca harmonic 124.360 64.200 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm ca cd h4 harmonic 129.250 45.400 gaff nan nan -angleterm cd nc na harmonic 103.820 93.800 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nc harmonic 120.180 82.400 gaff nan nan -angleterm h4 cd nc harmonic 118.470 64.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nc amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na c3 amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nc na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c3 ca na nc amber 1.1 gaff nan nan -improperterm ca h4 cd nc amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/17/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/17/vacuum.frcmod deleted file mode 100644 index 7169d9b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/vacuum.frcmod +++ /dev/null @@ -1,335 +0,0 @@ -Force Field parameters of KBXKPZZOWBAGTC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bh 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bj 395.700 1.086 -ae-bk 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bl 535.100 1.010 -an-aw 250.300 1.516 -an-bm 375.900 1.097 -an-bn 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bo 527.300 1.013 -ap-bp 375.900 1.097 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bt 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 349.500 1.384 -az-bb 378.600 1.398 -az-bg 308.200 1.456 -bb-bc 378.600 1.398 -bb-bu 395.700 1.086 -bc-bv 395.700 1.086 -bd-bf 300.500 1.356 -bd-bx 262.900 1.463 -bf-bg 450.700 1.317 -bg-bw 403.900 1.082 -bx-by 375.900 1.097 -bx-bz 375.900 1.097 -bx-cb 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bh 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bk 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bk 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bj 48.700 119.880 -af-ad-bj 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bl 47.000 125.540 -ah-ab-bh 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bm 47.700 110.490 -ai-an-bn 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bl 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bp 61.500 108.880 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bo 46.100 117.680 -aq-ao-bo 48.700 117.550 -aw-an-bm 47.300 110.470 -aw-an-bn 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bt 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bv 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 87.200 118.340 -ay-ax-bt 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 67.100 120.790 -ay-bd-bf 85.900 117.850 -ay-bd-bx 64.200 124.360 -az-ay-bd 87.200 118.340 -az-bb-bc 68.800 120.020 -az-bb-bu 48.700 119.880 -az-bg-bf 85.300 123.240 -az-bg-bw 45.400 129.250 -bb-az-bg 67.100 120.790 -bb-bc-bv 48.700 119.880 -bc-bb-bu 48.700 119.880 -bd-bf-bg 93.800 103.820 -bd-bx-by 61.500 108.780 -bd-bx-bz 61.500 108.780 -bd-bx-cb 61.500 108.780 -bf-bd-bx 82.400 120.180 -bf-bg-bw 64.300 118.470 -bm-an-bn 39.000 107.580 -bp-ap-bq 38.800 108.460 -bp-ap-bs 38.800 108.460 -bq-ap-bs 38.800 108.460 -by-bx-bz 38.800 108.460 -by-bx-cb 38.800 108.460 -bz-bx-cb 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bl 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bl 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bo 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bx-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bx-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bx-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bf-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bx-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bx-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bx-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ad-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bb-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bh 1.100000 180.000 2.0 -ae-af-ad-bj 1.100000 180.000 2.0 -aa-ad-ae-bk 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bl 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bt 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bu 1.100000 180.000 2.0 -aw-bb-bc-bv 1.100000 180.000 2.0 -ay-bf-bd-bx 1.100000 180.000 2.0 -az-bf-bg-bw 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.89931 0.09410 -bg 1.86059 0.09880 -bh 1.47351 0.01610 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 0.62100 0.01000 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 0.62100 0.01000 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/17/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/17/vacuum.mol2 deleted file mode 100644 index e349f14..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/vacuum.mol2 +++ /dev/null @@ -1,94 +0,0 @@ -@MOLECULE -LIG -41 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.381 12.369 -12.012 aa 1 LIG 0.002984 - 2 C2 -6.511 11.812 -10.736 ab 1 LIG -0.226158 - 3 C3 -7.730 10.582 -13.030 ad 1 LIG -0.205678 - 4 C4 -6.999 11.778 -13.126 ae 1 LIG -0.193497 - 5 C5 -7.825 10.017 -11.754 af 1 LIG 0.070623 - 6 C6 -7.241 10.627 -10.601 ah 1 LIG 0.057307 - 7 C7 -7.609 9.751 -9.510 ai 1 LIG 0.101593 - 8 N1 -8.285 8.740 -9.985 aj 1 LIG -0.422619 - 9 N2 -8.419 8.867 -11.298 ak 1 LIG -0.025260 - 10 C8 -7.322 9.887 -8.024 an 1 LIG 0.033276 - 11 N3 -4.383 13.620 -11.493 ao 1 LIG -0.497374 - 12 C9 -3.424 14.728 -11.579 ap 1 LIG -0.133209 - 13 C10 -5.537 13.614 -12.198 aq 1 LIG 0.698412 - 14 O1 -5.877 14.516 -12.965 av 1 LIG -0.626664 - 15 C11 -5.952 10.501 -7.727 aw 1 LIG 0.095204 - 16 C12 -5.880 11.772 -7.154 ax 1 LIG -0.262560 - 17 C13 -4.613 12.316 -6.912 ay 1 LIG 0.058524 - 18 C14 -3.442 11.562 -7.243 az 1 LIG 0.055316 - 19 C15 -3.506 10.284 -7.806 bb 1 LIG -0.191565 - 20 C16 -4.793 9.778 -8.042 bc 1 LIG -0.202949 - 21 N4 -4.094 13.546 -6.366 bd 1 LIG 0.195486 - 22 N5 -2.788 13.529 -6.374 bf 1 LIG -0.422736 - 23 C17 -2.383 12.368 -6.882 bg 1 LIG -0.014992 - 24 H1 -6.056 12.286 -9.879 bh 1 LIG 0.169288 - 25 H2 -8.182 10.123 -13.898 bj 1 LIG 0.139102 - 26 H3 -6.875 12.238 -14.096 bk 1 LIG 0.142220 - 27 H4 -8.914 8.160 -11.833 bl 1 LIG 0.283556 - 28 H5 -8.085 10.549 -7.605 bm 1 LIG 0.042630 - 29 H6 -7.451 8.940 -7.498 bn 1 LIG 0.042630 - 30 H7 -4.115 12.806 -10.957 bo 1 LIG 0.287956 - 31 H8 -2.821 14.739 -10.672 bp 1 LIG 0.094898 - 32 H9 -3.888 15.711 -11.672 bq 1 LIG 0.094898 - 33 H10 -2.720 14.604 -12.405 bs 1 LIG 0.094898 - 34 H11 -6.777 12.319 -6.913 bt 1 LIG 0.136211 - 35 H12 -2.615 9.713 -8.045 bu 1 LIG 0.140675 - 36 H13 -4.899 8.798 -8.480 bv 1 LIG 0.138836 - 37 H14 -1.369 12.025 -7.027 bw 1 LIG 0.143911 - 38 C18 -5.048 14.627 -5.887 bx 1 LIG -0.196985 - 39 H15 -4.477 15.476 -5.510 by 1 LIG 0.100605 - 40 H16 -5.676 14.952 -6.716 bz 1 LIG 0.100605 - 41 H17 -5.676 14.230 -5.089 cb 1 LIG 0.100605 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 24 1 - 6 3 4 2 - 7 3 5 1 - 8 3 25 1 - 9 4 26 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 27 1 - 17 10 15 1 - 18 10 28 1 - 19 10 29 1 - 20 11 12 1 - 21 11 13 1 - 22 11 30 1 - 23 12 31 1 - 24 12 32 1 - 25 12 33 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 34 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 35 1 - 37 20 36 1 - 38 21 22 1 - 39 21 38 1 - 40 22 23 2 - 41 23 37 1 - 42 38 39 1 - 43 38 40 1 - 44 38 41 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/17/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/17/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/17/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/17/vacuum_gaff.frcmod deleted file mode 100644 index 7169d9b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/vacuum_gaff.frcmod +++ /dev/null @@ -1,335 +0,0 @@ -Force Field parameters of KBXKPZZOWBAGTC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 1.008 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bh 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bj 395.700 1.086 -ae-bk 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bl 535.100 1.010 -an-aw 250.300 1.516 -an-bm 375.900 1.097 -an-bn 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bo 527.300 1.013 -ap-bp 375.900 1.097 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bt 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 349.500 1.384 -az-bb 378.600 1.398 -az-bg 308.200 1.456 -bb-bc 378.600 1.398 -bb-bu 395.700 1.086 -bc-bv 395.700 1.086 -bd-bf 300.500 1.356 -bd-bx 262.900 1.463 -bf-bg 450.700 1.317 -bg-bw 403.900 1.082 -bx-by 375.900 1.097 -bx-bz 375.900 1.097 -bx-cb 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bh 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bk 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bk 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bj 48.700 119.880 -af-ad-bj 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bl 47.000 125.540 -ah-ab-bh 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bm 47.700 110.490 -ai-an-bn 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bl 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bp 61.500 108.880 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bo 46.100 117.680 -aq-ao-bo 48.700 117.550 -aw-an-bm 47.300 110.470 -aw-an-bn 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bt 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bv 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 87.200 118.340 -ay-ax-bt 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 67.100 120.790 -ay-bd-bf 85.900 117.850 -ay-bd-bx 64.200 124.360 -az-ay-bd 87.200 118.340 -az-bb-bc 68.800 120.020 -az-bb-bu 48.700 119.880 -az-bg-bf 85.300 123.240 -az-bg-bw 45.400 129.250 -bb-az-bg 67.100 120.790 -bb-bc-bv 48.700 119.880 -bc-bb-bu 48.700 119.880 -bd-bf-bg 93.800 103.820 -bd-bx-by 61.500 108.780 -bd-bx-bz 61.500 108.780 -bd-bx-cb 61.500 108.780 -bf-bd-bx 82.400 120.180 -bf-bg-bw 64.300 118.470 -bm-an-bn 39.000 107.580 -bp-ap-bq 38.800 108.460 -bp-ap-bs 38.800 108.460 -bq-ap-bs 38.800 108.460 -by-bx-bz 38.800 108.460 -by-bx-cb 38.800 108.460 -bz-bx-cb 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bl 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bl 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bo 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bx-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bx-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bx-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bf-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bx-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bx-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bx-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ad-ae-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bb-bc-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bh 1.100000 180.000 2.0 -ae-af-ad-bj 1.100000 180.000 2.0 -aa-ad-ae-bk 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bl 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bt 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bu 1.100000 180.000 2.0 -aw-bb-bc-bv 1.100000 180.000 2.0 -ay-bf-bd-bx 1.100000 180.000 2.0 -az-bf-bg-bw 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.89931 0.09410 -bg 1.86059 0.09880 -bh 1.47351 0.01610 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 0.62100 0.01000 -bm 1.45931 0.02080 -bn 1.45931 0.02080 -bo 0.62100 0.01000 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/17/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/17/vacuum_stxat.mol2 deleted file mode 100644 index 7dad86b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/vacuum_stxat.mol2 +++ /dev/null @@ -1,94 +0,0 @@ -@MOLECULE -LIG -41 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.381 12.369 -12.012 ca 1 LIG 0.002984 - 2 C2 -6.511 11.812 -10.736 ca 1 LIG -0.226158 - 3 C3 -7.730 10.582 -13.030 ca 1 LIG -0.205678 - 4 C4 -6.999 11.778 -13.126 ca 1 LIG -0.193497 - 5 C5 -7.825 10.017 -11.754 ca 1 LIG 0.070623 - 6 C6 -7.241 10.627 -10.601 ca 1 LIG 0.057307 - 7 C7 -7.609 9.751 -9.510 cc 1 LIG 0.101593 - 8 N1 -8.285 8.740 -9.985 nd 1 LIG -0.422619 - 9 N2 -8.419 8.867 -11.298 na 1 LIG -0.025260 - 10 C8 -7.322 9.887 -8.024 c3 1 LIG 0.033276 - 11 N3 -4.383 13.620 -11.493 ns 1 LIG -0.497374 - 12 C9 -3.424 14.728 -11.579 c3 1 LIG -0.133209 - 13 C10 -5.537 13.614 -12.198 c 1 LIG 0.698412 - 14 O1 -5.877 14.516 -12.965 o 1 LIG -0.626664 - 15 C11 -5.952 10.501 -7.727 ca 1 LIG 0.095204 - 16 C12 -5.880 11.772 -7.154 ca 1 LIG -0.262560 - 17 C13 -4.613 12.316 -6.912 ca 1 LIG 0.058524 - 18 C14 -3.442 11.562 -7.243 ca 1 LIG 0.055316 - 19 C15 -3.506 10.284 -7.806 ca 1 LIG -0.191565 - 20 C16 -4.793 9.778 -8.042 ca 1 LIG -0.202949 - 21 N4 -4.094 13.546 -6.366 na 1 LIG 0.195486 - 22 N5 -2.788 13.529 -6.374 nc 1 LIG -0.422736 - 23 C17 -2.383 12.368 -6.882 cd 1 LIG -0.014992 - 24 H1 -6.056 12.286 -9.879 ha 1 LIG 0.169288 - 25 H2 -8.182 10.123 -13.898 ha 1 LIG 0.139102 - 26 H3 -6.875 12.238 -14.096 ha 1 LIG 0.142220 - 27 H4 -8.914 8.160 -11.833 hn 1 LIG 0.283556 - 28 H5 -8.085 10.549 -7.605 hc 1 LIG 0.042630 - 29 H6 -7.451 8.940 -7.498 hc 1 LIG 0.042630 - 30 H7 -4.115 12.806 -10.957 hn 1 LIG 0.287956 - 31 H8 -2.821 14.739 -10.672 h1 1 LIG 0.094898 - 32 H9 -3.888 15.711 -11.672 h1 1 LIG 0.094898 - 33 H10 -2.720 14.604 -12.405 h1 1 LIG 0.094898 - 34 H11 -6.777 12.319 -6.913 ha 1 LIG 0.136211 - 35 H12 -2.615 9.713 -8.045 ha 1 LIG 0.140675 - 36 H13 -4.899 8.798 -8.480 ha 1 LIG 0.138836 - 37 H14 -1.369 12.025 -7.027 h4 1 LIG 0.143911 - 38 C18 -5.048 14.627 -5.887 c3 1 LIG -0.196985 - 39 H15 -4.477 15.476 -5.510 h1 1 LIG 0.100605 - 40 H16 -5.676 14.952 -6.716 h1 1 LIG 0.100605 - 41 H17 -5.676 14.230 -5.089 h1 1 LIG 0.100605 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 24 1 - 6 3 4 2 - 7 3 5 1 - 8 3 25 1 - 9 4 26 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 27 1 - 17 10 15 1 - 18 10 28 1 - 19 10 29 1 - 20 11 12 1 - 21 11 13 1 - 22 11 30 1 - 23 12 31 1 - 24 12 32 1 - 25 12 33 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 34 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 35 1 - 37 20 36 1 - 38 21 22 1 - 39 21 38 1 - 40 22 23 2 - 41 23 37 1 - 42 38 39 1 - 43 38 40 1 - 44 38 41 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/17/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/17/vacuum_sybyl.mol2 deleted file mode 100644 index ec9ad0f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/17/vacuum_sybyl.mol2 +++ /dev/null @@ -1,94 +0,0 @@ -@MOLECULE -LIG -41 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.381 12.369 -12.012 C.aa 1 LIG 0.002984 - 2 C2 -6.511 11.812 -10.736 C.ab 1 LIG -0.226158 - 3 C3 -7.730 10.582 -13.030 C.ad 1 LIG -0.205678 - 4 C4 -6.999 11.778 -13.126 C.ae 1 LIG -0.193497 - 5 C5 -7.825 10.017 -11.754 C.af 1 LIG 0.070623 - 6 C6 -7.241 10.627 -10.601 C.ah 1 LIG 0.057307 - 7 C7 -7.609 9.751 -9.510 C.ai 1 LIG 0.101593 - 8 N1 -8.285 8.740 -9.985 N.aj 1 LIG -0.422619 - 9 N2 -8.419 8.867 -11.298 N.ak 1 LIG -0.025260 - 10 C8 -7.322 9.887 -8.024 C.an 1 LIG 0.033276 - 11 N3 -4.383 13.620 -11.493 N.ao 1 LIG -0.497374 - 12 C9 -3.424 14.728 -11.579 C.ap 1 LIG -0.133209 - 13 C10 -5.537 13.614 -12.198 C.aq 1 LIG 0.698412 - 14 O1 -5.877 14.516 -12.965 O.av 1 LIG -0.626664 - 15 C11 -5.952 10.501 -7.727 C.aw 1 LIG 0.095204 - 16 C12 -5.880 11.772 -7.154 C.ax 1 LIG -0.262560 - 17 C13 -4.613 12.316 -6.912 C.ay 1 LIG 0.058524 - 18 C14 -3.442 11.562 -7.243 C.az 1 LIG 0.055316 - 19 C15 -3.506 10.284 -7.806 C.bb 1 LIG -0.191565 - 20 C16 -4.793 9.778 -8.042 C.bc 1 LIG -0.202949 - 21 N4 -4.094 13.546 -6.366 N.bd 1 LIG 0.195486 - 22 N5 -2.788 13.529 -6.374 N.bf 1 LIG -0.422736 - 23 C17 -2.383 12.368 -6.882 C.bg 1 LIG -0.014992 - 24 H1 -6.056 12.286 -9.879 H.bh 1 LIG 0.169288 - 25 H2 -8.182 10.123 -13.898 H.bj 1 LIG 0.139102 - 26 H3 -6.875 12.238 -14.096 H.bk 1 LIG 0.142220 - 27 H4 -8.914 8.160 -11.833 H.bl 1 LIG 0.283556 - 28 H5 -8.085 10.549 -7.605 H.bm 1 LIG 0.042630 - 29 H6 -7.451 8.940 -7.498 H.bn 1 LIG 0.042630 - 30 H7 -4.115 12.806 -10.957 H.bo 1 LIG 0.287956 - 31 H8 -2.821 14.739 -10.672 H.bp 1 LIG 0.094898 - 32 H9 -3.888 15.711 -11.672 H.bq 1 LIG 0.094898 - 33 H10 -2.720 14.604 -12.405 H.bs 1 LIG 0.094898 - 34 H11 -6.777 12.319 -6.913 H.bt 1 LIG 0.136211 - 35 H12 -2.615 9.713 -8.045 H.bu 1 LIG 0.140675 - 36 H13 -4.899 8.798 -8.480 H.bv 1 LIG 0.138836 - 37 H14 -1.369 12.025 -7.027 H.bw 1 LIG 0.143911 - 38 C18 -5.048 14.627 -5.887 C.bx 1 LIG -0.196985 - 39 H15 -4.477 15.476 -5.510 H.by 1 LIG 0.100605 - 40 H16 -5.676 14.952 -6.716 H.bz 1 LIG 0.100605 - 41 H17 -5.676 14.230 -5.089 H.cb 1 LIG 0.100605 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 24 1 - 6 3 4 2 - 7 3 5 1 - 8 3 25 1 - 9 4 26 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 27 1 - 17 10 15 1 - 18 10 28 1 - 19 10 29 1 - 20 11 12 1 - 21 11 13 1 - 22 11 30 1 - 23 12 31 1 - 24 12 32 1 - 25 12 33 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 34 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 35 1 - 37 20 36 1 - 38 21 22 1 - 39 21 38 1 - 40 22 23 2 - 41 23 37 1 - 42 38 39 1 - 43 38 40 1 - 44 38 41 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/18/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/18/L1.frcmod deleted file mode 100644 index 0c2ff1b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/L1.frcmod +++ /dev/null @@ -1,335 +0,0 @@ -Force Field parameters of ZKGWDQMQMQRGLJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bj 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bk 395.700 1.086 -ae-bl 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bm 535.100 1.010 -an-aw 250.300 1.516 -an-bn 375.900 1.097 -an-bo 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bp 527.300 1.013 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 308.200 1.456 -az-bb 378.600 1.398 -az-bg 349.500 1.384 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bw 395.700 1.086 -bd-bf 450.700 1.317 -bd-bx 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 262.900 1.463 -bh-by 375.900 1.097 -bh-bz 375.900 1.097 -bh-cb 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bj 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bl 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bl 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bk 48.700 119.880 -af-ad-bk 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bm 47.000 125.540 -ah-ab-bj 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bn 47.700 110.490 -ai-an-bo 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bm 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-ap-bt 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bp 46.100 117.680 -aq-ao-bp 48.700 117.550 -aw-an-bn 47.300 110.470 -aw-an-bo 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bw 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 67.100 120.790 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 87.200 118.340 -ay-bd-bf 85.300 123.240 -ay-bd-bx 45.400 129.250 -az-ay-bd 67.100 120.790 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -az-bg-bf 85.900 117.850 -az-bg-bh 64.200 124.360 -bb-az-bg 87.200 118.340 -bb-bc-bw 48.700 119.880 -bc-bb-bv 48.700 119.880 -bd-bf-bg 93.800 103.820 -bf-bd-bx 64.300 118.470 -bf-bg-bh 82.500 120.180 -bg-bh-by 61.500 108.780 -bg-bh-bz 61.500 108.780 -bg-bh-cb 61.500 108.780 -bn-an-bo 39.000 107.580 -bq-ap-bs 38.800 108.460 -bq-ap-bt 38.800 108.460 -bs-ap-bt 38.800 108.460 -by-bh-bz 38.800 108.460 -by-bh-cb 38.800 108.460 -bz-bh-cb 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bf-bd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bj 1.100000 180.000 2.0 -ae-af-ad-bk 1.100000 180.000 2.0 -aa-ad-ae-bl 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bm 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -aw-bb-bc-bw 1.100000 180.000 2.0 -ay-bf-bd-bx 1.100000 180.000 2.0 -az-bf-bg-bh 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.90689 0.10780 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 0.62100 0.01000 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 0.62100 0.01000 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/18/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/18/L1.mol2 deleted file mode 100644 index 92d9dff..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/L1.mol2 +++ /dev/null @@ -1,94 +0,0 @@ -@MOLECULE -L1 -41 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.381 12.369 -12.012 aa 1 L1 0.000580 - 2 C2 -6.511 11.812 -10.736 ab 1 L1 -0.230343 - 3 C3 -7.730 10.582 -13.030 ad 1 L1 -0.205965 - 4 C4 -6.999 11.778 -13.126 ae 1 L1 -0.193701 - 5 C5 -7.825 10.017 -11.754 af 1 L1 0.070769 - 6 C6 -7.241 10.627 -10.601 ah 1 L1 0.058007 - 7 C7 -7.609 9.751 -9.510 ai 1 L1 0.101505 - 8 N1 -8.285 8.740 -9.985 aj 1 L1 -0.424744 - 9 N2 -8.419 8.867 -11.298 ak 1 L1 -0.023238 - 10 C8 -7.322 9.887 -8.024 an 1 L1 0.033207 - 11 N3 -4.383 13.620 -11.493 ao 1 L1 -0.497663 - 12 C9 -3.424 14.728 -11.579 ap 1 L1 -0.132097 - 13 C10 -5.537 13.614 -12.198 aq 1 L1 0.699088 - 14 O1 -5.877 14.516 -12.965 av 1 L1 -0.634477 - 15 C11 -5.952 10.501 -7.727 aw 1 L1 0.083199 - 16 C12 -5.880 11.772 -7.154 ax 1 L1 -0.251638 - 17 C13 -4.613 12.316 -6.912 ay 1 L1 0.057181 - 18 C14 -3.442 11.562 -7.243 az 1 L1 0.061665 - 19 C15 -3.506 10.284 -7.806 bb 1 L1 -0.197539 - 20 C16 -4.793 9.778 -8.042 bc 1 L1 -0.194799 - 21 C17 -4.094 13.546 -6.366 bd 1 L1 -0.016488 - 22 N4 -2.788 13.529 -6.374 bf 1 L1 -0.421570 - 23 N5 -2.383 12.368 -6.882 bg 1 L1 0.201584 - 24 C18 -0.954 12.102 -6.990 bh 1 L1 -0.199208 - 25 H1 -6.056 12.286 -9.879 bj 1 L1 0.173259 - 26 H2 -8.182 10.123 -13.898 bk 1 L1 0.138464 - 27 H3 -6.875 12.238 -14.096 bl 1 L1 0.140084 - 28 H4 -8.914 8.160 -11.833 bm 1 L1 0.283539 - 29 H5 -8.085 10.549 -7.605 bn 1 L1 0.040619 - 30 H6 -7.451 8.940 -7.498 bo 1 L1 0.040619 - 31 H7 -4.115 12.806 -10.957 bp 1 L1 0.289139 - 32 H8 -2.821 14.739 -10.672 bq 1 L1 0.094020 - 33 H9 -3.888 15.711 -11.672 bs 1 L1 0.094020 - 34 H10 -2.720 14.604 -12.405 bt 1 L1 0.094020 - 35 H11 -6.777 12.319 -6.913 bu 1 L1 0.135444 - 36 H12 -2.615 9.713 -8.045 bv 1 L1 0.141290 - 37 H13 -4.899 8.798 -8.480 bw 1 L1 0.140143 - 38 H14 -4.640 14.394 -5.989 bx 1 L1 0.140199 - 39 H15 -0.375 12.948 -6.613 by 1 L1 0.103943 - 40 H16 -0.686 11.939 -8.033 bz 1 L1 0.103943 - 41 H17 -0.704 11.222 -6.396 cb 1 L1 0.103943 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 25 1 - 6 3 4 2 - 7 3 5 1 - 8 3 26 1 - 9 4 27 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 28 1 - 17 10 15 1 - 18 10 29 1 - 19 10 30 1 - 20 11 12 1 - 21 11 13 1 - 22 11 31 1 - 23 12 32 1 - 24 12 33 1 - 25 12 34 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 35 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 36 1 - 37 20 37 1 - 38 21 22 2 - 39 21 38 1 - 40 22 23 1 - 41 23 24 1 - 42 24 39 1 - 43 24 40 1 - 44 24 41 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/18/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/18/L2.frcmod deleted file mode 100644 index 0c2ff1b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/L2.frcmod +++ /dev/null @@ -1,335 +0,0 @@ -Force Field parameters of ZKGWDQMQMQRGLJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bj 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bk 395.700 1.086 -ae-bl 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bm 535.100 1.010 -an-aw 250.300 1.516 -an-bn 375.900 1.097 -an-bo 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bp 527.300 1.013 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 308.200 1.456 -az-bb 378.600 1.398 -az-bg 349.500 1.384 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bw 395.700 1.086 -bd-bf 450.700 1.317 -bd-bx 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 262.900 1.463 -bh-by 375.900 1.097 -bh-bz 375.900 1.097 -bh-cb 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bj 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bl 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bl 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bk 48.700 119.880 -af-ad-bk 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bm 47.000 125.540 -ah-ab-bj 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bn 47.700 110.490 -ai-an-bo 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bm 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-ap-bt 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bp 46.100 117.680 -aq-ao-bp 48.700 117.550 -aw-an-bn 47.300 110.470 -aw-an-bo 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bw 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 67.100 120.790 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 87.200 118.340 -ay-bd-bf 85.300 123.240 -ay-bd-bx 45.400 129.250 -az-ay-bd 67.100 120.790 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -az-bg-bf 85.900 117.850 -az-bg-bh 64.200 124.360 -bb-az-bg 87.200 118.340 -bb-bc-bw 48.700 119.880 -bc-bb-bv 48.700 119.880 -bd-bf-bg 93.800 103.820 -bf-bd-bx 64.300 118.470 -bf-bg-bh 82.500 120.180 -bg-bh-by 61.500 108.780 -bg-bh-bz 61.500 108.780 -bg-bh-cb 61.500 108.780 -bn-an-bo 39.000 107.580 -bq-ap-bs 38.800 108.460 -bq-ap-bt 38.800 108.460 -bs-ap-bt 38.800 108.460 -by-bh-bz 38.800 108.460 -by-bh-cb 38.800 108.460 -bz-bh-cb 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bf-bd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bj 1.100000 180.000 2.0 -ae-af-ad-bk 1.100000 180.000 2.0 -aa-ad-ae-bl 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bm 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -aw-bb-bc-bw 1.100000 180.000 2.0 -ay-bf-bd-bx 1.100000 180.000 2.0 -az-bf-bg-bh 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.90689 0.10780 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 0.62100 0.01000 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 0.62100 0.01000 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/18/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/18/L2.mol2 deleted file mode 100644 index e8fab5e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/L2.mol2 +++ /dev/null @@ -1,94 +0,0 @@ -@MOLECULE -L2 -41 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.381 12.369 -12.012 aa 1 L2 0.000580 - 2 C2 -6.511 11.812 -10.736 ab 1 L2 -0.230343 - 3 C3 -7.730 10.582 -13.030 ad 1 L2 -0.205965 - 4 C4 -6.999 11.778 -13.126 ae 1 L2 -0.193701 - 5 C5 -7.825 10.017 -11.754 af 1 L2 0.070769 - 6 C6 -7.241 10.627 -10.601 ah 1 L2 0.058007 - 7 C7 -7.609 9.751 -9.510 ai 1 L2 0.101505 - 8 N1 -8.285 8.740 -9.985 aj 1 L2 -0.424744 - 9 N2 -8.419 8.867 -11.298 ak 1 L2 -0.023238 - 10 C8 -7.322 9.887 -8.024 an 1 L2 0.033207 - 11 N3 -4.383 13.620 -11.493 ao 1 L2 -0.497663 - 12 C9 -3.424 14.728 -11.579 ap 1 L2 -0.132097 - 13 C10 -5.537 13.614 -12.198 aq 1 L2 0.699088 - 14 O1 -5.877 14.516 -12.965 av 1 L2 -0.634477 - 15 C11 -5.952 10.501 -7.727 aw 1 L2 0.083199 - 16 C12 -5.880 11.772 -7.154 ax 1 L2 -0.251638 - 17 C13 -4.613 12.316 -6.912 ay 1 L2 0.057181 - 18 C14 -3.442 11.562 -7.243 az 1 L2 0.061665 - 19 C15 -3.506 10.284 -7.806 bb 1 L2 -0.197539 - 20 C16 -4.793 9.778 -8.042 bc 1 L2 -0.194799 - 21 C17 -4.094 13.546 -6.366 bd 1 L2 -0.016488 - 22 N4 -2.788 13.529 -6.374 bf 1 L2 -0.421570 - 23 N5 -2.383 12.368 -6.882 bg 1 L2 0.201584 - 24 C18 -0.954 12.102 -6.990 bh 1 L2 -0.199208 - 25 H1 -6.056 12.286 -9.879 bj 1 L2 0.173259 - 26 H2 -8.182 10.123 -13.898 bk 1 L2 0.138464 - 27 H3 -6.875 12.238 -14.096 bl 1 L2 0.140084 - 28 H4 -8.914 8.160 -11.833 bm 1 L2 0.283539 - 29 H5 -8.085 10.549 -7.605 bn 1 L2 0.040619 - 30 H6 -7.451 8.940 -7.498 bo 1 L2 0.040619 - 31 H7 -4.115 12.806 -10.957 bp 1 L2 0.289139 - 32 H8 -2.821 14.739 -10.672 bq 1 L2 0.094020 - 33 H9 -3.888 15.711 -11.672 bs 1 L2 0.094020 - 34 H10 -2.720 14.604 -12.405 bt 1 L2 0.094020 - 35 H11 -6.777 12.319 -6.913 bu 1 L2 0.135444 - 36 H12 -2.615 9.713 -8.045 bv 1 L2 0.141290 - 37 H13 -4.899 8.798 -8.480 bw 1 L2 0.140143 - 38 H14 -4.640 14.394 -5.989 bx 1 L2 0.140199 - 39 H15 -0.375 12.948 -6.613 by 1 L2 0.103943 - 40 H16 -0.686 11.939 -8.033 bz 1 L2 0.103943 - 41 H17 -0.704 11.222 -6.396 cb 1 L2 0.103943 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 25 1 - 6 3 4 2 - 7 3 5 1 - 8 3 26 1 - 9 4 27 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 28 1 - 17 10 15 1 - 18 10 29 1 - 19 10 30 1 - 20 11 12 1 - 21 11 13 1 - 22 11 31 1 - 23 12 32 1 - 24 12 33 1 - 25 12 34 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 35 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 36 1 - 37 20 37 1 - 38 21 22 2 - 39 21 38 1 - 40 22 23 1 - 41 23 24 1 - 42 24 39 1 - 43 24 40 1 - 44 24 41 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/18/leaprc_header b/atm/cdk8/002_ffengine/forcefield/18/leaprc_header deleted file mode 100644 index ef9e48e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/leaprc_header +++ /dev/null @@ -1,44 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp3" } - { "aq" "C" "sp2" } - { "av" "O" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp3" } - { "bj" "H" "sp3" } - { "bk" "H" "sp3" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/18/ligand.ac b/atm/cdk8/002_ffengine/forcefield/18/ligand.ac deleted file mode 100644 index 08c88c4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/ligand.ac +++ /dev/null @@ -1,87 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H17 C18 N5 O1 -ATOM 1 C1 MOL 1 -6.381 12.369 -12.012 0.000000 ca -ATOM 2 C2 MOL 1 -6.511 11.812 -10.736 0.000000 ca -ATOM 3 C3 MOL 1 -7.730 10.582 -13.030 0.000000 ca -ATOM 4 C4 MOL 1 -6.999 11.778 -13.126 0.000000 ca -ATOM 5 C5 MOL 1 -7.825 10.017 -11.754 0.000000 ca -ATOM 6 C6 MOL 1 -7.241 10.627 -10.601 0.000000 ca -ATOM 7 C7 MOL 1 -7.609 9.751 -9.510 0.000000 cc -ATOM 8 N1 MOL 1 -8.285 8.740 -9.985 0.000000 nd -ATOM 9 N2 MOL 1 -8.419 8.867 -11.298 0.000000 na -ATOM 10 C8 MOL 1 -7.322 9.887 -8.024 0.000000 c3 -ATOM 11 N3 MOL 1 -4.383 13.620 -11.493 0.000000 ns -ATOM 12 C9 MOL 1 -3.424 14.728 -11.579 0.000000 c3 -ATOM 13 C10 MOL 1 -5.537 13.614 -12.198 0.000000 c -ATOM 14 O1 MOL 1 -5.877 14.516 -12.965 0.000000 o -ATOM 15 C11 MOL 1 -5.952 10.501 -7.727 0.000000 ca -ATOM 16 C12 MOL 1 -5.880 11.772 -7.154 0.000000 ca -ATOM 17 C13 MOL 1 -4.613 12.316 -6.912 0.000000 ca -ATOM 18 C14 MOL 1 -3.442 11.562 -7.243 0.000000 ca -ATOM 19 C15 MOL 1 -3.506 10.284 -7.806 0.000000 ca -ATOM 20 C16 MOL 1 -4.793 9.778 -8.042 0.000000 ca -ATOM 21 C17 MOL 1 -4.094 13.546 -6.366 0.000000 cc -ATOM 22 N4 MOL 1 -2.788 13.529 -6.374 0.000000 nd -ATOM 23 N5 MOL 1 -2.383 12.368 -6.882 0.000000 na -ATOM 24 C18 MOL 1 -0.954 12.102 -6.990 0.000000 c3 -ATOM 25 H1 MOL 1 -6.056 12.286 -9.879 0.000000 ha -ATOM 26 H2 MOL 1 -8.182 10.123 -13.898 0.000000 ha -ATOM 27 H3 MOL 1 -6.875 12.238 -14.096 0.000000 ha -ATOM 28 H4 MOL 1 -8.914 8.160 -11.833 0.000000 hn -ATOM 29 H5 MOL 1 -8.085 10.549 -7.605 0.000000 hc -ATOM 30 H6 MOL 1 -7.451 8.940 -7.498 0.000000 hc -ATOM 31 H7 MOL 1 -4.115 12.806 -10.957 0.000000 hn -ATOM 32 H8 MOL 1 -2.821 14.739 -10.672 0.000000 h1 -ATOM 33 H9 MOL 1 -3.888 15.711 -11.672 0.000000 h1 -ATOM 34 H10 MOL 1 -2.720 14.604 -12.405 0.000000 h1 -ATOM 35 H11 MOL 1 -6.777 12.319 -6.913 0.000000 ha -ATOM 36 H12 MOL 1 -2.615 9.713 -8.045 0.000000 ha -ATOM 37 H13 MOL 1 -4.899 8.798 -8.480 0.000000 ha -ATOM 38 H14 MOL 1 -4.640 14.394 -5.989 0.000000 h4 -ATOM 39 H15 MOL 1 -0.375 12.948 -6.613 0.000000 h1 -ATOM 40 H16 MOL 1 -0.686 11.939 -8.033 0.000000 h1 -ATOM 41 H17 MOL 1 -0.704 11.222 -6.396 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 C10 -BOND 4 2 6 8 C2 C6 -BOND 5 2 25 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 26 1 C3 H2 -BOND 9 4 27 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 28 1 N2 H4 -BOND 17 10 15 1 C8 C11 -BOND 18 10 29 1 C8 H5 -BOND 19 10 30 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 13 1 N3 C10 -BOND 22 11 31 1 N3 H7 -BOND 23 12 32 1 C9 H8 -BOND 24 12 33 1 C9 H9 -BOND 25 12 34 1 C9 H10 -BOND 26 13 14 2 C10 O1 -BOND 27 15 16 7 C11 C12 -BOND 28 15 20 8 C11 C16 -BOND 29 16 17 8 C12 C13 -BOND 30 16 35 1 C12 H11 -BOND 31 17 18 7 C13 C14 -BOND 32 17 21 1 C13 C17 -BOND 33 18 19 8 C14 C15 -BOND 34 18 23 1 C14 N5 -BOND 35 19 20 7 C15 C16 -BOND 36 19 36 1 C15 H12 -BOND 37 20 37 1 C16 H13 -BOND 38 21 22 2 C17 N4 -BOND 39 21 38 1 C17 H14 -BOND 40 22 23 1 N4 N5 -BOND 41 23 24 1 N5 C18 -BOND 42 24 39 1 C18 H15 -BOND 43 24 40 1 C18 H16 -BOND 44 24 41 1 C18 H17 diff --git a/atm/cdk8/002_ffengine/forcefield/18/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/18/ligand.stxff deleted file mode 100644 index 0ea8944..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/ligand.stxff +++ /dev/null @@ -1,128 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 ns harmonic 1.462 263.80 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm h1 c3 ns harmonic 108.880 61.500 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm c ns c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ns hn harmonic 117.680 46.100 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm c3 na ca harmonic 124.360 64.200 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na c3 amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm c3 ca na nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/18/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/18/vacuum.frcmod deleted file mode 100644 index 0c2ff1b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/vacuum.frcmod +++ /dev/null @@ -1,335 +0,0 @@ -Force Field parameters of ZKGWDQMQMQRGLJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bj 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bk 395.700 1.086 -ae-bl 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bm 535.100 1.010 -an-aw 250.300 1.516 -an-bn 375.900 1.097 -an-bo 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bp 527.300 1.013 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 308.200 1.456 -az-bb 378.600 1.398 -az-bg 349.500 1.384 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bw 395.700 1.086 -bd-bf 450.700 1.317 -bd-bx 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 262.900 1.463 -bh-by 375.900 1.097 -bh-bz 375.900 1.097 -bh-cb 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bj 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bl 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bl 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bk 48.700 119.880 -af-ad-bk 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bm 47.000 125.540 -ah-ab-bj 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bn 47.700 110.490 -ai-an-bo 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bm 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-ap-bt 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bp 46.100 117.680 -aq-ao-bp 48.700 117.550 -aw-an-bn 47.300 110.470 -aw-an-bo 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bw 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 67.100 120.790 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 87.200 118.340 -ay-bd-bf 85.300 123.240 -ay-bd-bx 45.400 129.250 -az-ay-bd 67.100 120.790 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -az-bg-bf 85.900 117.850 -az-bg-bh 64.200 124.360 -bb-az-bg 87.200 118.340 -bb-bc-bw 48.700 119.880 -bc-bb-bv 48.700 119.880 -bd-bf-bg 93.800 103.820 -bf-bd-bx 64.300 118.470 -bf-bg-bh 82.500 120.180 -bg-bh-by 61.500 108.780 -bg-bh-bz 61.500 108.780 -bg-bh-cb 61.500 108.780 -bn-an-bo 39.000 107.580 -bq-ap-bs 38.800 108.460 -bq-ap-bt 38.800 108.460 -bs-ap-bt 38.800 108.460 -by-bh-bz 38.800 108.460 -by-bh-cb 38.800 108.460 -bz-bh-cb 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bf-bd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bj 1.100000 180.000 2.0 -ae-af-ad-bk 1.100000 180.000 2.0 -aa-ad-ae-bl 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bm 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -aw-bb-bc-bw 1.100000 180.000 2.0 -ay-bf-bd-bx 1.100000 180.000 2.0 -az-bf-bg-bh 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.90689 0.10780 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 0.62100 0.01000 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 0.62100 0.01000 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/18/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/18/vacuum.mol2 deleted file mode 100644 index e996ff2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/vacuum.mol2 +++ /dev/null @@ -1,94 +0,0 @@ -@MOLECULE -LIG -41 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.381 12.369 -12.012 aa 1 LIG 0.000580 - 2 C2 -6.511 11.812 -10.736 ab 1 LIG -0.230343 - 3 C3 -7.730 10.582 -13.030 ad 1 LIG -0.205965 - 4 C4 -6.999 11.778 -13.126 ae 1 LIG -0.193701 - 5 C5 -7.825 10.017 -11.754 af 1 LIG 0.070769 - 6 C6 -7.241 10.627 -10.601 ah 1 LIG 0.058007 - 7 C7 -7.609 9.751 -9.510 ai 1 LIG 0.101505 - 8 N1 -8.285 8.740 -9.985 aj 1 LIG -0.424744 - 9 N2 -8.419 8.867 -11.298 ak 1 LIG -0.023238 - 10 C8 -7.322 9.887 -8.024 an 1 LIG 0.033207 - 11 N3 -4.383 13.620 -11.493 ao 1 LIG -0.497663 - 12 C9 -3.424 14.728 -11.579 ap 1 LIG -0.132097 - 13 C10 -5.537 13.614 -12.198 aq 1 LIG 0.699088 - 14 O1 -5.877 14.516 -12.965 av 1 LIG -0.634477 - 15 C11 -5.952 10.501 -7.727 aw 1 LIG 0.083199 - 16 C12 -5.880 11.772 -7.154 ax 1 LIG -0.251638 - 17 C13 -4.613 12.316 -6.912 ay 1 LIG 0.057181 - 18 C14 -3.442 11.562 -7.243 az 1 LIG 0.061665 - 19 C15 -3.506 10.284 -7.806 bb 1 LIG -0.197539 - 20 C16 -4.793 9.778 -8.042 bc 1 LIG -0.194799 - 21 C17 -4.094 13.546 -6.366 bd 1 LIG -0.016488 - 22 N4 -2.788 13.529 -6.374 bf 1 LIG -0.421570 - 23 N5 -2.383 12.368 -6.882 bg 1 LIG 0.201584 - 24 C18 -0.954 12.102 -6.990 bh 1 LIG -0.199208 - 25 H1 -6.056 12.286 -9.879 bj 1 LIG 0.173259 - 26 H2 -8.182 10.123 -13.898 bk 1 LIG 0.138464 - 27 H3 -6.875 12.238 -14.096 bl 1 LIG 0.140084 - 28 H4 -8.914 8.160 -11.833 bm 1 LIG 0.283539 - 29 H5 -8.085 10.549 -7.605 bn 1 LIG 0.040619 - 30 H6 -7.451 8.940 -7.498 bo 1 LIG 0.040619 - 31 H7 -4.115 12.806 -10.957 bp 1 LIG 0.289139 - 32 H8 -2.821 14.739 -10.672 bq 1 LIG 0.094020 - 33 H9 -3.888 15.711 -11.672 bs 1 LIG 0.094020 - 34 H10 -2.720 14.604 -12.405 bt 1 LIG 0.094020 - 35 H11 -6.777 12.319 -6.913 bu 1 LIG 0.135444 - 36 H12 -2.615 9.713 -8.045 bv 1 LIG 0.141290 - 37 H13 -4.899 8.798 -8.480 bw 1 LIG 0.140143 - 38 H14 -4.640 14.394 -5.989 bx 1 LIG 0.140199 - 39 H15 -0.375 12.948 -6.613 by 1 LIG 0.103943 - 40 H16 -0.686 11.939 -8.033 bz 1 LIG 0.103943 - 41 H17 -0.704 11.222 -6.396 cb 1 LIG 0.103943 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 25 1 - 6 3 4 2 - 7 3 5 1 - 8 3 26 1 - 9 4 27 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 28 1 - 17 10 15 1 - 18 10 29 1 - 19 10 30 1 - 20 11 12 1 - 21 11 13 1 - 22 11 31 1 - 23 12 32 1 - 24 12 33 1 - 25 12 34 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 35 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 36 1 - 37 20 37 1 - 38 21 22 2 - 39 21 38 1 - 40 22 23 1 - 41 23 24 1 - 42 24 39 1 - 43 24 40 1 - 44 24 41 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/18/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/18/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/18/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/18/vacuum_gaff.frcmod deleted file mode 100644 index 0c2ff1b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/vacuum_gaff.frcmod +++ /dev/null @@ -1,335 +0,0 @@ -Force Field parameters of ZKGWDQMQMQRGLJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 1.008 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bj 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bk 395.700 1.086 -ae-bl 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bm 535.100 1.010 -an-aw 250.300 1.516 -an-bn 375.900 1.097 -an-bo 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bp 527.300 1.013 -ap-bq 375.900 1.097 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bd 308.200 1.456 -az-bb 378.600 1.398 -az-bg 349.500 1.384 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bw 395.700 1.086 -bd-bf 450.700 1.317 -bd-bx 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 262.900 1.463 -bh-by 375.900 1.097 -bh-bz 375.900 1.097 -bh-cb 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bj 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bl 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bl 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bk 48.700 119.880 -af-ad-bk 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bm 47.000 125.540 -ah-ab-bj 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bn 47.700 110.490 -ai-an-bo 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bm 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bq 61.500 108.880 -ao-ap-bs 61.500 108.880 -ao-ap-bt 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bp 46.100 117.680 -aq-ao-bp 48.700 117.550 -aw-an-bn 47.300 110.470 -aw-an-bo 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bw 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bd 67.100 120.790 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bg 87.200 118.340 -ay-bd-bf 85.300 123.240 -ay-bd-bx 45.400 129.250 -az-ay-bd 67.100 120.790 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -az-bg-bf 85.900 117.850 -az-bg-bh 64.200 124.360 -bb-az-bg 87.200 118.340 -bb-bc-bw 48.700 119.880 -bc-bb-bv 48.700 119.880 -bd-bf-bg 93.800 103.820 -bf-bd-bx 64.300 118.470 -bf-bg-bh 82.500 120.180 -bg-bh-by 61.500 108.780 -bg-bh-bz 61.500 108.780 -bg-bh-cb 61.500 108.780 -bn-an-bo 39.000 107.580 -bq-ap-bs 38.800 108.460 -bq-ap-bt 38.800 108.460 -bs-ap-bt 38.800 108.460 -by-bh-bz 38.800 108.460 -by-bh-cb 38.800 108.460 -bz-bh-cb 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bf-bd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bg-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ad-ae-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bj 1.100000 180.000 2.0 -ae-af-ad-bk 1.100000 180.000 2.0 -aa-ad-ae-bl 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bm 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-bg 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -aw-bb-bc-bw 1.100000 180.000 2.0 -ay-bf-bd-bx 1.100000 180.000 2.0 -az-bf-bg-bh 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.90689 0.10780 -bj 1.47351 0.01610 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 0.62100 0.01000 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 0.62100 0.01000 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/18/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/18/vacuum_stxat.mol2 deleted file mode 100644 index 8260b39..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/vacuum_stxat.mol2 +++ /dev/null @@ -1,94 +0,0 @@ -@MOLECULE -LIG -41 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.381 12.369 -12.012 ca 1 LIG 0.000580 - 2 C2 -6.511 11.812 -10.736 ca 1 LIG -0.230343 - 3 C3 -7.730 10.582 -13.030 ca 1 LIG -0.205965 - 4 C4 -6.999 11.778 -13.126 ca 1 LIG -0.193701 - 5 C5 -7.825 10.017 -11.754 ca 1 LIG 0.070769 - 6 C6 -7.241 10.627 -10.601 ca 1 LIG 0.058007 - 7 C7 -7.609 9.751 -9.510 cc 1 LIG 0.101505 - 8 N1 -8.285 8.740 -9.985 nd 1 LIG -0.424744 - 9 N2 -8.419 8.867 -11.298 na 1 LIG -0.023238 - 10 C8 -7.322 9.887 -8.024 c3 1 LIG 0.033207 - 11 N3 -4.383 13.620 -11.493 ns 1 LIG -0.497663 - 12 C9 -3.424 14.728 -11.579 c3 1 LIG -0.132097 - 13 C10 -5.537 13.614 -12.198 c 1 LIG 0.699088 - 14 O1 -5.877 14.516 -12.965 o 1 LIG -0.634477 - 15 C11 -5.952 10.501 -7.727 ca 1 LIG 0.083199 - 16 C12 -5.880 11.772 -7.154 ca 1 LIG -0.251638 - 17 C13 -4.613 12.316 -6.912 ca 1 LIG 0.057181 - 18 C14 -3.442 11.562 -7.243 ca 1 LIG 0.061665 - 19 C15 -3.506 10.284 -7.806 ca 1 LIG -0.197539 - 20 C16 -4.793 9.778 -8.042 ca 1 LIG -0.194799 - 21 C17 -4.094 13.546 -6.366 cc 1 LIG -0.016488 - 22 N4 -2.788 13.529 -6.374 nd 1 LIG -0.421570 - 23 N5 -2.383 12.368 -6.882 na 1 LIG 0.201584 - 24 C18 -0.954 12.102 -6.990 c3 1 LIG -0.199208 - 25 H1 -6.056 12.286 -9.879 ha 1 LIG 0.173259 - 26 H2 -8.182 10.123 -13.898 ha 1 LIG 0.138464 - 27 H3 -6.875 12.238 -14.096 ha 1 LIG 0.140084 - 28 H4 -8.914 8.160 -11.833 hn 1 LIG 0.283539 - 29 H5 -8.085 10.549 -7.605 hc 1 LIG 0.040619 - 30 H6 -7.451 8.940 -7.498 hc 1 LIG 0.040619 - 31 H7 -4.115 12.806 -10.957 hn 1 LIG 0.289139 - 32 H8 -2.821 14.739 -10.672 h1 1 LIG 0.094020 - 33 H9 -3.888 15.711 -11.672 h1 1 LIG 0.094020 - 34 H10 -2.720 14.604 -12.405 h1 1 LIG 0.094020 - 35 H11 -6.777 12.319 -6.913 ha 1 LIG 0.135444 - 36 H12 -2.615 9.713 -8.045 ha 1 LIG 0.141290 - 37 H13 -4.899 8.798 -8.480 ha 1 LIG 0.140143 - 38 H14 -4.640 14.394 -5.989 h4 1 LIG 0.140199 - 39 H15 -0.375 12.948 -6.613 h1 1 LIG 0.103943 - 40 H16 -0.686 11.939 -8.033 h1 1 LIG 0.103943 - 41 H17 -0.704 11.222 -6.396 h1 1 LIG 0.103943 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 25 1 - 6 3 4 2 - 7 3 5 1 - 8 3 26 1 - 9 4 27 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 28 1 - 17 10 15 1 - 18 10 29 1 - 19 10 30 1 - 20 11 12 1 - 21 11 13 1 - 22 11 31 1 - 23 12 32 1 - 24 12 33 1 - 25 12 34 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 35 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 36 1 - 37 20 37 1 - 38 21 22 2 - 39 21 38 1 - 40 22 23 1 - 41 23 24 1 - 42 24 39 1 - 43 24 40 1 - 44 24 41 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/18/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/18/vacuum_sybyl.mol2 deleted file mode 100644 index d7ccd5d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/18/vacuum_sybyl.mol2 +++ /dev/null @@ -1,94 +0,0 @@ -@MOLECULE -LIG -41 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.381 12.369 -12.012 C.aa 1 LIG 0.000580 - 2 C2 -6.511 11.812 -10.736 C.ab 1 LIG -0.230343 - 3 C3 -7.730 10.582 -13.030 C.ad 1 LIG -0.205965 - 4 C4 -6.999 11.778 -13.126 C.ae 1 LIG -0.193701 - 5 C5 -7.825 10.017 -11.754 C.af 1 LIG 0.070769 - 6 C6 -7.241 10.627 -10.601 C.ah 1 LIG 0.058007 - 7 C7 -7.609 9.751 -9.510 C.ai 1 LIG 0.101505 - 8 N1 -8.285 8.740 -9.985 N.aj 1 LIG -0.424744 - 9 N2 -8.419 8.867 -11.298 N.ak 1 LIG -0.023238 - 10 C8 -7.322 9.887 -8.024 C.an 1 LIG 0.033207 - 11 N3 -4.383 13.620 -11.493 N.ao 1 LIG -0.497663 - 12 C9 -3.424 14.728 -11.579 C.ap 1 LIG -0.132097 - 13 C10 -5.537 13.614 -12.198 C.aq 1 LIG 0.699088 - 14 O1 -5.877 14.516 -12.965 O.av 1 LIG -0.634477 - 15 C11 -5.952 10.501 -7.727 C.aw 1 LIG 0.083199 - 16 C12 -5.880 11.772 -7.154 C.ax 1 LIG -0.251638 - 17 C13 -4.613 12.316 -6.912 C.ay 1 LIG 0.057181 - 18 C14 -3.442 11.562 -7.243 C.az 1 LIG 0.061665 - 19 C15 -3.506 10.284 -7.806 C.bb 1 LIG -0.197539 - 20 C16 -4.793 9.778 -8.042 C.bc 1 LIG -0.194799 - 21 C17 -4.094 13.546 -6.366 C.bd 1 LIG -0.016488 - 22 N4 -2.788 13.529 -6.374 N.bf 1 LIG -0.421570 - 23 N5 -2.383 12.368 -6.882 N.bg 1 LIG 0.201584 - 24 C18 -0.954 12.102 -6.990 C.bh 1 LIG -0.199208 - 25 H1 -6.056 12.286 -9.879 H.bj 1 LIG 0.173259 - 26 H2 -8.182 10.123 -13.898 H.bk 1 LIG 0.138464 - 27 H3 -6.875 12.238 -14.096 H.bl 1 LIG 0.140084 - 28 H4 -8.914 8.160 -11.833 H.bm 1 LIG 0.283539 - 29 H5 -8.085 10.549 -7.605 H.bn 1 LIG 0.040619 - 30 H6 -7.451 8.940 -7.498 H.bo 1 LIG 0.040619 - 31 H7 -4.115 12.806 -10.957 H.bp 1 LIG 0.289139 - 32 H8 -2.821 14.739 -10.672 H.bq 1 LIG 0.094020 - 33 H9 -3.888 15.711 -11.672 H.bs 1 LIG 0.094020 - 34 H10 -2.720 14.604 -12.405 H.bt 1 LIG 0.094020 - 35 H11 -6.777 12.319 -6.913 H.bu 1 LIG 0.135444 - 36 H12 -2.615 9.713 -8.045 H.bv 1 LIG 0.141290 - 37 H13 -4.899 8.798 -8.480 H.bw 1 LIG 0.140143 - 38 H14 -4.640 14.394 -5.989 H.bx 1 LIG 0.140199 - 39 H15 -0.375 12.948 -6.613 H.by 1 LIG 0.103943 - 40 H16 -0.686 11.939 -8.033 H.bz 1 LIG 0.103943 - 41 H17 -0.704 11.222 -6.396 H.cb 1 LIG 0.103943 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 25 1 - 6 3 4 2 - 7 3 5 1 - 8 3 26 1 - 9 4 27 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 28 1 - 17 10 15 1 - 18 10 29 1 - 19 10 30 1 - 20 11 12 1 - 21 11 13 1 - 22 11 31 1 - 23 12 32 1 - 24 12 33 1 - 25 12 34 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 35 1 - 31 17 18 2 - 32 17 21 1 - 33 18 19 1 - 34 18 23 1 - 35 19 20 2 - 36 19 36 1 - 37 20 37 1 - 38 21 22 2 - 39 21 38 1 - 40 22 23 1 - 41 23 24 1 - 42 24 39 1 - 43 24 40 1 - 44 24 41 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/19/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/19/L1.frcmod deleted file mode 100644 index dec6625..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/L1.frcmod +++ /dev/null @@ -1,363 +0,0 @@ -Force Field parameters of OHNXBYACIOVGBQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bl 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bm 395.700 1.086 -ae-bn 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bo 535.100 1.010 -an-aw 250.300 1.516 -an-bp 375.900 1.097 -an-bq 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bs 527.300 1.013 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bx 395.700 1.086 -az-bb 378.600 1.398 -az-bd 308.200 1.456 -bb-bc 378.600 1.398 -bb-by 395.700 1.086 -bc-bz 395.700 1.086 -bd-bf 416.100 1.373 -bd-bj 340.200 1.428 -bf-bg 354.500 1.380 -bf-cb 403.900 1.082 -bg-bh 302.400 1.354 -bg-bk 262.900 1.463 -bh-bj 450.700 1.317 -bj-ci 403.900 1.082 -bk-cj 375.900 1.097 -bk-ck 375.900 1.097 -bk-cm 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bl 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bn 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bn 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bm 48.700 119.880 -af-ad-bm 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bo 47.000 125.540 -ah-ab-bl 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bp 47.700 110.490 -ai-an-bq 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bo 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bt 61.500 108.880 -ao-ap-bu 61.500 108.880 -ao-ap-bv 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bs 46.100 117.680 -aq-ao-bs 48.700 117.550 -aw-an-bp 47.300 110.470 -aw-an-bq 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bz 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bd 67.100 120.790 -az-ay-bx 48.700 119.880 -az-bb-bc 68.800 120.020 -az-bb-by 48.700 119.880 -az-bd-bf 69.800 113.510 -az-bd-bj 69.300 111.040 -bb-az-bd 67.100 120.790 -bb-bc-bz 48.700 119.880 -bc-bb-by 48.700 119.880 -bd-bf-bg 92.700 106.990 -bd-bf-cb 47.800 128.480 -bd-bj-bh 90.300 112.560 -bd-bj-ci 46.300 127.960 -bf-bd-bj 70.300 114.190 -bf-bg-bh 88.100 112.360 -bf-bg-bk 63.700 126.460 -bg-bf-cb 61.500 120.530 -bg-bh-bj 93.800 103.820 -bg-bk-cj 61.500 108.780 -bg-bk-ck 61.500 108.780 -bg-bk-cm 61.500 108.780 -bh-bg-bk 82.500 120.180 -bh-bj-ci 64.300 118.470 -bp-an-bq 39.000 107.580 -bt-ap-bu 38.800 108.460 -bt-ap-bv 38.800 108.460 -bu-ap-bv 38.800 108.460 -cj-bk-ck 38.800 108.460 -cj-bk-cm 38.800 108.460 -ck-bk-cm 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bs 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-bb-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bl 1.100000 180.000 2.0 -ae-af-ad-bm 1.100000 180.000 2.0 -aa-ad-ae-bn 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bo 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bx 1.100000 180.000 2.0 -ay-bb-az-bd 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -aw-bb-bc-bz 1.100000 180.000 2.0 -az-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-cb 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bd-bh-bj-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 0.62100 0.01000 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 0.62100 0.01000 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/19/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/19/L1.mol2 deleted file mode 100644 index acaeb1d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/L1.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -L1 -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.369 -12.011 aa 1 L1 0.004254 - 2 C2 -6.530 11.818 -10.735 ab 1 L1 -0.245889 - 3 C3 -7.727 10.575 -13.032 ad 1 L1 -0.203998 - 4 C4 -6.994 11.772 -13.129 ae 1 L1 -0.177659 - 5 C5 -7.823 10.011 -11.757 af 1 L1 0.072260 - 6 C6 -7.250 10.625 -10.603 ah 1 L1 0.053324 - 7 C7 -7.615 9.749 -9.513 ai 1 L1 0.099495 - 8 N1 -8.277 8.730 -9.987 aj 1 L1 -0.418437 - 9 N2 -8.413 8.858 -11.300 ak 1 L1 -0.023473 - 10 C8 -7.337 9.891 -8.027 an 1 L1 0.037887 - 11 N3 -4.374 13.618 -11.502 ao 1 L1 -0.497894 - 12 C9 -3.406 14.720 -11.596 ap 1 L1 -0.132627 - 13 C10 -5.541 13.620 -12.190 aq 1 L1 0.698309 - 14 O1 -5.895 14.530 -12.939 av 1 L1 -0.626765 - 15 C11 -5.961 10.485 -7.736 aw 1 L1 0.093472 - 16 C12 -4.810 9.765 -8.056 ax 1 L1 -0.193052 - 17 C13 -3.552 10.313 -7.806 ay 1 L1 -0.194415 - 18 C14 -3.443 11.587 -7.236 az 1 L1 0.106927 - 19 C15 -4.594 12.303 -6.914 bb 1 L1 -0.194415 - 20 C16 -5.850 11.754 -7.160 bc 1 L1 -0.193052 - 21 C17 -2.099 12.175 -6.969 bd 1 L1 0.035495 - 22 C18 -1.766 13.419 -6.436 bf 1 L1 -0.192784 - 23 N4 -0.429 13.478 -6.387 bg 1 L1 0.226293 - 24 N5 0.172 12.403 -6.819 bh 1 L1 -0.438778 - 25 C19 -0.803 11.595 -7.201 bj 1 L1 -0.016009 - 26 C20 0.390 14.587 -5.912 bk 1 L1 -0.203791 - 27 H1 -6.093 12.299 -9.873 bl 1 L1 0.139154 - 28 H2 -8.175 10.112 -13.903 bm 1 L1 0.143648 - 29 H3 -6.867 12.222 -14.102 bn 1 L1 0.170191 - 30 H4 -8.906 8.151 -11.835 bo 1 L1 0.285689 - 31 H5 -8.102 10.541 -7.597 bp 1 L1 0.031661 - 32 H6 -7.444 8.926 -7.525 bq 1 L1 0.031661 - 33 H7 -4.104 12.803 -10.968 bs 1 L1 0.287833 - 34 H8 -2.805 14.737 -10.688 bt 1 L1 0.094510 - 35 H9 -3.860 15.706 -11.705 bu 1 L1 0.094510 - 36 H10 -2.701 14.575 -12.419 bv 1 L1 0.094510 - 37 H11 -4.891 8.782 -8.501 bw 1 L1 0.135463 - 38 H12 -2.663 9.751 -8.054 bx 1 L1 0.136716 - 39 H13 -4.513 13.284 -6.472 by 1 L1 0.136716 - 40 H14 -6.737 12.315 -6.909 bz 1 L1 0.135463 - 41 H15 -2.368 14.248 -6.098 cb 1 L1 0.149865 - 42 H16 -0.603 10.617 -7.617 ci 1 L1 0.143076 - 43 H17 -0.233 15.413 -5.571 cj 1 L1 0.104886 - 44 H18 1.037 14.942 -6.716 ck 1 L1 0.104886 - 45 H19 1.019 14.252 -5.087 cm 1 L1 0.104886 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 27 1 - 6 3 4 2 - 7 3 5 1 - 8 3 28 1 - 9 4 29 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 30 1 - 17 10 15 1 - 18 10 31 1 - 19 10 32 1 - 20 11 12 1 - 21 11 13 1 - 22 11 33 1 - 23 12 34 1 - 24 12 35 1 - 25 12 36 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 37 1 - 31 17 18 2 - 32 17 38 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 39 1 - 37 20 40 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 41 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 42 1 - 46 26 43 1 - 47 26 44 1 - 48 26 45 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/19/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/19/L2.frcmod deleted file mode 100644 index dec6625..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/L2.frcmod +++ /dev/null @@ -1,363 +0,0 @@ -Force Field parameters of OHNXBYACIOVGBQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bl 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bm 395.700 1.086 -ae-bn 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bo 535.100 1.010 -an-aw 250.300 1.516 -an-bp 375.900 1.097 -an-bq 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bs 527.300 1.013 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bx 395.700 1.086 -az-bb 378.600 1.398 -az-bd 308.200 1.456 -bb-bc 378.600 1.398 -bb-by 395.700 1.086 -bc-bz 395.700 1.086 -bd-bf 416.100 1.373 -bd-bj 340.200 1.428 -bf-bg 354.500 1.380 -bf-cb 403.900 1.082 -bg-bh 302.400 1.354 -bg-bk 262.900 1.463 -bh-bj 450.700 1.317 -bj-ci 403.900 1.082 -bk-cj 375.900 1.097 -bk-ck 375.900 1.097 -bk-cm 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bl 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bn 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bn 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bm 48.700 119.880 -af-ad-bm 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bo 47.000 125.540 -ah-ab-bl 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bp 47.700 110.490 -ai-an-bq 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bo 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bt 61.500 108.880 -ao-ap-bu 61.500 108.880 -ao-ap-bv 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bs 46.100 117.680 -aq-ao-bs 48.700 117.550 -aw-an-bp 47.300 110.470 -aw-an-bq 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bz 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bd 67.100 120.790 -az-ay-bx 48.700 119.880 -az-bb-bc 68.800 120.020 -az-bb-by 48.700 119.880 -az-bd-bf 69.800 113.510 -az-bd-bj 69.300 111.040 -bb-az-bd 67.100 120.790 -bb-bc-bz 48.700 119.880 -bc-bb-by 48.700 119.880 -bd-bf-bg 92.700 106.990 -bd-bf-cb 47.800 128.480 -bd-bj-bh 90.300 112.560 -bd-bj-ci 46.300 127.960 -bf-bd-bj 70.300 114.190 -bf-bg-bh 88.100 112.360 -bf-bg-bk 63.700 126.460 -bg-bf-cb 61.500 120.530 -bg-bh-bj 93.800 103.820 -bg-bk-cj 61.500 108.780 -bg-bk-ck 61.500 108.780 -bg-bk-cm 61.500 108.780 -bh-bg-bk 82.500 120.180 -bh-bj-ci 64.300 118.470 -bp-an-bq 39.000 107.580 -bt-ap-bu 38.800 108.460 -bt-ap-bv 38.800 108.460 -bu-ap-bv 38.800 108.460 -cj-bk-ck 38.800 108.460 -cj-bk-cm 38.800 108.460 -ck-bk-cm 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bs 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-bb-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bl 1.100000 180.000 2.0 -ae-af-ad-bm 1.100000 180.000 2.0 -aa-ad-ae-bn 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bo 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bx 1.100000 180.000 2.0 -ay-bb-az-bd 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -aw-bb-bc-bz 1.100000 180.000 2.0 -az-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-cb 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bd-bh-bj-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 0.62100 0.01000 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 0.62100 0.01000 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/19/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/19/L2.mol2 deleted file mode 100644 index a79ba59..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/L2.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -L2 -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.369 -12.011 aa 1 L2 0.004254 - 2 C2 -6.530 11.818 -10.735 ab 1 L2 -0.245889 - 3 C3 -7.727 10.575 -13.032 ad 1 L2 -0.203998 - 4 C4 -6.994 11.772 -13.129 ae 1 L2 -0.177659 - 5 C5 -7.823 10.011 -11.757 af 1 L2 0.072260 - 6 C6 -7.250 10.625 -10.603 ah 1 L2 0.053324 - 7 C7 -7.615 9.749 -9.513 ai 1 L2 0.099495 - 8 N1 -8.277 8.730 -9.987 aj 1 L2 -0.418437 - 9 N2 -8.413 8.858 -11.300 ak 1 L2 -0.023473 - 10 C8 -7.337 9.891 -8.027 an 1 L2 0.037887 - 11 N3 -4.374 13.618 -11.502 ao 1 L2 -0.497894 - 12 C9 -3.406 14.720 -11.596 ap 1 L2 -0.132627 - 13 C10 -5.541 13.620 -12.190 aq 1 L2 0.698309 - 14 O1 -5.895 14.530 -12.939 av 1 L2 -0.626765 - 15 C11 -5.961 10.485 -7.736 aw 1 L2 0.093472 - 16 C12 -4.810 9.765 -8.056 ax 1 L2 -0.193052 - 17 C13 -3.552 10.313 -7.806 ay 1 L2 -0.194415 - 18 C14 -3.443 11.587 -7.236 az 1 L2 0.106927 - 19 C15 -4.594 12.303 -6.914 bb 1 L2 -0.194415 - 20 C16 -5.850 11.754 -7.160 bc 1 L2 -0.193052 - 21 C17 -2.099 12.175 -6.969 bd 1 L2 0.035495 - 22 C18 -1.766 13.419 -6.436 bf 1 L2 -0.192784 - 23 N4 -0.429 13.478 -6.387 bg 1 L2 0.226293 - 24 N5 0.172 12.403 -6.819 bh 1 L2 -0.438778 - 25 C19 -0.803 11.595 -7.201 bj 1 L2 -0.016009 - 26 C20 0.390 14.587 -5.912 bk 1 L2 -0.203791 - 27 H1 -6.093 12.299 -9.873 bl 1 L2 0.139154 - 28 H2 -8.175 10.112 -13.903 bm 1 L2 0.143648 - 29 H3 -6.867 12.222 -14.102 bn 1 L2 0.170191 - 30 H4 -8.906 8.151 -11.835 bo 1 L2 0.285689 - 31 H5 -8.102 10.541 -7.597 bp 1 L2 0.031661 - 32 H6 -7.444 8.926 -7.525 bq 1 L2 0.031661 - 33 H7 -4.104 12.803 -10.968 bs 1 L2 0.287833 - 34 H8 -2.805 14.737 -10.688 bt 1 L2 0.094510 - 35 H9 -3.860 15.706 -11.705 bu 1 L2 0.094510 - 36 H10 -2.701 14.575 -12.419 bv 1 L2 0.094510 - 37 H11 -4.891 8.782 -8.501 bw 1 L2 0.135463 - 38 H12 -2.663 9.751 -8.054 bx 1 L2 0.136716 - 39 H13 -4.513 13.284 -6.472 by 1 L2 0.136716 - 40 H14 -6.737 12.315 -6.909 bz 1 L2 0.135463 - 41 H15 -2.368 14.248 -6.098 cb 1 L2 0.149865 - 42 H16 -0.603 10.617 -7.617 ci 1 L2 0.143076 - 43 H17 -0.233 15.413 -5.571 cj 1 L2 0.104886 - 44 H18 1.037 14.942 -6.716 ck 1 L2 0.104886 - 45 H19 1.019 14.252 -5.087 cm 1 L2 0.104886 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 27 1 - 6 3 4 2 - 7 3 5 1 - 8 3 28 1 - 9 4 29 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 30 1 - 17 10 15 1 - 18 10 31 1 - 19 10 32 1 - 20 11 12 1 - 21 11 13 1 - 22 11 33 1 - 23 12 34 1 - 24 12 35 1 - 25 12 36 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 37 1 - 31 17 18 2 - 32 17 38 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 39 1 - 37 20 40 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 41 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 42 1 - 46 26 43 1 - 47 26 44 1 - 48 26 45 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/19/leaprc_header b/atm/cdk8/002_ffengine/forcefield/19/leaprc_header deleted file mode 100644 index 228809f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/leaprc_header +++ /dev/null @@ -1,48 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp3" } - { "aq" "C" "sp2" } - { "av" "O" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "N" "sp3" } - { "bh" "N" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp3" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/19/ligand.ac b/atm/cdk8/002_ffengine/forcefield/19/ligand.ac deleted file mode 100644 index 6cf0d0d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/ligand.ac +++ /dev/null @@ -1,95 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C20 N5 O1 -ATOM 1 C1 MOL 1 -6.386 12.369 -12.011 0.000000 ca -ATOM 2 C2 MOL 1 -6.530 11.818 -10.735 0.000000 ca -ATOM 3 C3 MOL 1 -7.727 10.575 -13.032 0.000000 ca -ATOM 4 C4 MOL 1 -6.994 11.772 -13.129 0.000000 ca -ATOM 5 C5 MOL 1 -7.823 10.011 -11.757 0.000000 ca -ATOM 6 C6 MOL 1 -7.250 10.625 -10.603 0.000000 ca -ATOM 7 C7 MOL 1 -7.615 9.749 -9.513 0.000000 cc -ATOM 8 N1 MOL 1 -8.277 8.730 -9.987 0.000000 nd -ATOM 9 N2 MOL 1 -8.413 8.858 -11.300 0.000000 na -ATOM 10 C8 MOL 1 -7.337 9.891 -8.027 0.000000 c3 -ATOM 11 N3 MOL 1 -4.374 13.618 -11.502 0.000000 ns -ATOM 12 C9 MOL 1 -3.406 14.720 -11.596 0.000000 c3 -ATOM 13 C10 MOL 1 -5.541 13.620 -12.190 0.000000 c -ATOM 14 O1 MOL 1 -5.895 14.530 -12.939 0.000000 o -ATOM 15 C11 MOL 1 -5.961 10.485 -7.736 0.000000 ca -ATOM 16 C12 MOL 1 -4.810 9.765 -8.056 0.000000 ca -ATOM 17 C13 MOL 1 -3.552 10.313 -7.806 0.000000 ca -ATOM 18 C14 MOL 1 -3.443 11.587 -7.236 0.000000 ca -ATOM 19 C15 MOL 1 -4.594 12.303 -6.914 0.000000 ca -ATOM 20 C16 MOL 1 -5.850 11.754 -7.160 0.000000 ca -ATOM 21 C17 MOL 1 -2.099 12.175 -6.969 0.000000 cc -ATOM 22 C18 MOL 1 -1.766 13.419 -6.436 0.000000 cd -ATOM 23 N4 MOL 1 -0.429 13.478 -6.387 0.000000 na -ATOM 24 N5 MOL 1 0.172 12.403 -6.819 0.000000 nd -ATOM 25 C19 MOL 1 -0.803 11.595 -7.201 0.000000 cc -ATOM 26 C20 MOL 1 0.390 14.587 -5.912 0.000000 c3 -ATOM 27 H1 MOL 1 -6.093 12.299 -9.873 0.000000 ha -ATOM 28 H2 MOL 1 -8.175 10.112 -13.903 0.000000 ha -ATOM 29 H3 MOL 1 -6.867 12.222 -14.102 0.000000 ha -ATOM 30 H4 MOL 1 -8.906 8.151 -11.835 0.000000 hn -ATOM 31 H5 MOL 1 -8.102 10.541 -7.597 0.000000 hc -ATOM 32 H6 MOL 1 -7.444 8.926 -7.525 0.000000 hc -ATOM 33 H7 MOL 1 -4.104 12.803 -10.968 0.000000 hn -ATOM 34 H8 MOL 1 -2.805 14.737 -10.688 0.000000 h1 -ATOM 35 H9 MOL 1 -3.860 15.706 -11.705 0.000000 h1 -ATOM 36 H10 MOL 1 -2.701 14.575 -12.419 0.000000 h1 -ATOM 37 H11 MOL 1 -4.891 8.782 -8.501 0.000000 ha -ATOM 38 H12 MOL 1 -2.663 9.751 -8.054 0.000000 ha -ATOM 39 H13 MOL 1 -4.513 13.284 -6.472 0.000000 ha -ATOM 40 H14 MOL 1 -6.737 12.315 -6.909 0.000000 ha -ATOM 41 H15 MOL 1 -2.368 14.248 -6.098 0.000000 h4 -ATOM 42 H16 MOL 1 -0.603 10.617 -7.617 0.000000 h4 -ATOM 43 H17 MOL 1 -0.233 15.413 -5.571 0.000000 h1 -ATOM 44 H18 MOL 1 1.037 14.942 -6.716 0.000000 h1 -ATOM 45 H19 MOL 1 1.019 14.252 -5.087 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 C10 -BOND 4 2 6 8 C2 C6 -BOND 5 2 27 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 28 1 C3 H2 -BOND 9 4 29 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 30 1 N2 H4 -BOND 17 10 15 1 C8 C11 -BOND 18 10 31 1 C8 H5 -BOND 19 10 32 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 13 1 N3 C10 -BOND 22 11 33 1 N3 H7 -BOND 23 12 34 1 C9 H8 -BOND 24 12 35 1 C9 H9 -BOND 25 12 36 1 C9 H10 -BOND 26 13 14 2 C10 O1 -BOND 27 15 16 7 C11 C12 -BOND 28 15 20 8 C11 C16 -BOND 29 16 17 8 C12 C13 -BOND 30 16 37 1 C12 H11 -BOND 31 17 18 7 C13 C14 -BOND 32 17 38 1 C13 H12 -BOND 33 18 19 8 C14 C15 -BOND 34 18 21 1 C14 C17 -BOND 35 19 20 7 C15 C16 -BOND 36 19 39 1 C15 H13 -BOND 37 20 40 1 C16 H14 -BOND 38 21 22 8 C17 C18 -BOND 39 21 25 7 C17 C19 -BOND 40 22 23 7 C18 N4 -BOND 41 22 41 1 C18 H15 -BOND 42 23 24 7 N4 N5 -BOND 43 23 26 1 N4 C20 -BOND 44 24 25 8 N5 C19 -BOND 45 25 42 1 C19 H16 -BOND 46 26 43 1 C20 H17 -BOND 47 26 44 1 C20 H18 -BOND 48 26 45 1 C20 H19 diff --git a/atm/cdk8/002_ffengine/forcefield/19/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/19/ligand.stxff deleted file mode 100644 index e6bb938..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/ligand.stxff +++ /dev/null @@ -1,157 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 ns harmonic 1.462 263.80 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm h1 c3 ns harmonic 108.880 61.500 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm c ns c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ns hn harmonic 117.680 46.100 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/19/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/19/vacuum.frcmod deleted file mode 100644 index dec6625..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/vacuum.frcmod +++ /dev/null @@ -1,363 +0,0 @@ -Force Field parameters of OHNXBYACIOVGBQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bl 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bm 395.700 1.086 -ae-bn 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bo 535.100 1.010 -an-aw 250.300 1.516 -an-bp 375.900 1.097 -an-bq 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bs 527.300 1.013 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bx 395.700 1.086 -az-bb 378.600 1.398 -az-bd 308.200 1.456 -bb-bc 378.600 1.398 -bb-by 395.700 1.086 -bc-bz 395.700 1.086 -bd-bf 416.100 1.373 -bd-bj 340.200 1.428 -bf-bg 354.500 1.380 -bf-cb 403.900 1.082 -bg-bh 302.400 1.354 -bg-bk 262.900 1.463 -bh-bj 450.700 1.317 -bj-ci 403.900 1.082 -bk-cj 375.900 1.097 -bk-ck 375.900 1.097 -bk-cm 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bl 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bn 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bn 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bm 48.700 119.880 -af-ad-bm 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bo 47.000 125.540 -ah-ab-bl 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bp 47.700 110.490 -ai-an-bq 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bo 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bt 61.500 108.880 -ao-ap-bu 61.500 108.880 -ao-ap-bv 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bs 46.100 117.680 -aq-ao-bs 48.700 117.550 -aw-an-bp 47.300 110.470 -aw-an-bq 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bz 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bd 67.100 120.790 -az-ay-bx 48.700 119.880 -az-bb-bc 68.800 120.020 -az-bb-by 48.700 119.880 -az-bd-bf 69.800 113.510 -az-bd-bj 69.300 111.040 -bb-az-bd 67.100 120.790 -bb-bc-bz 48.700 119.880 -bc-bb-by 48.700 119.880 -bd-bf-bg 92.700 106.990 -bd-bf-cb 47.800 128.480 -bd-bj-bh 90.300 112.560 -bd-bj-ci 46.300 127.960 -bf-bd-bj 70.300 114.190 -bf-bg-bh 88.100 112.360 -bf-bg-bk 63.700 126.460 -bg-bf-cb 61.500 120.530 -bg-bh-bj 93.800 103.820 -bg-bk-cj 61.500 108.780 -bg-bk-ck 61.500 108.780 -bg-bk-cm 61.500 108.780 -bh-bg-bk 82.500 120.180 -bh-bj-ci 64.300 118.470 -bp-an-bq 39.000 107.580 -bt-ap-bu 38.800 108.460 -bt-ap-bv 38.800 108.460 -bu-ap-bv 38.800 108.460 -cj-bk-ck 38.800 108.460 -cj-bk-cm 38.800 108.460 -ck-bk-cm 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bs 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-bb-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bl 1.100000 180.000 2.0 -ae-af-ad-bm 1.100000 180.000 2.0 -aa-ad-ae-bn 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bo 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bx 1.100000 180.000 2.0 -ay-bb-az-bd 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -aw-bb-bc-bz 1.100000 180.000 2.0 -az-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-cb 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bd-bh-bj-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 0.62100 0.01000 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 0.62100 0.01000 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/19/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/19/vacuum.mol2 deleted file mode 100644 index 4b9aac2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/vacuum.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.369 -12.011 aa 1 LIG 0.004254 - 2 C2 -6.530 11.818 -10.735 ab 1 LIG -0.245889 - 3 C3 -7.727 10.575 -13.032 ad 1 LIG -0.203998 - 4 C4 -6.994 11.772 -13.129 ae 1 LIG -0.177659 - 5 C5 -7.823 10.011 -11.757 af 1 LIG 0.072260 - 6 C6 -7.250 10.625 -10.603 ah 1 LIG 0.053324 - 7 C7 -7.615 9.749 -9.513 ai 1 LIG 0.099495 - 8 N1 -8.277 8.730 -9.987 aj 1 LIG -0.418437 - 9 N2 -8.413 8.858 -11.300 ak 1 LIG -0.023473 - 10 C8 -7.337 9.891 -8.027 an 1 LIG 0.037887 - 11 N3 -4.374 13.618 -11.502 ao 1 LIG -0.497894 - 12 C9 -3.406 14.720 -11.596 ap 1 LIG -0.132627 - 13 C10 -5.541 13.620 -12.190 aq 1 LIG 0.698309 - 14 O1 -5.895 14.530 -12.939 av 1 LIG -0.626765 - 15 C11 -5.961 10.485 -7.736 aw 1 LIG 0.093472 - 16 C12 -4.810 9.765 -8.056 ax 1 LIG -0.193052 - 17 C13 -3.552 10.313 -7.806 ay 1 LIG -0.194415 - 18 C14 -3.443 11.587 -7.236 az 1 LIG 0.106927 - 19 C15 -4.594 12.303 -6.914 bb 1 LIG -0.194415 - 20 C16 -5.850 11.754 -7.160 bc 1 LIG -0.193052 - 21 C17 -2.099 12.175 -6.969 bd 1 LIG 0.035495 - 22 C18 -1.766 13.419 -6.436 bf 1 LIG -0.192784 - 23 N4 -0.429 13.478 -6.387 bg 1 LIG 0.226293 - 24 N5 0.172 12.403 -6.819 bh 1 LIG -0.438778 - 25 C19 -0.803 11.595 -7.201 bj 1 LIG -0.016009 - 26 C20 0.390 14.587 -5.912 bk 1 LIG -0.203791 - 27 H1 -6.093 12.299 -9.873 bl 1 LIG 0.139154 - 28 H2 -8.175 10.112 -13.903 bm 1 LIG 0.143648 - 29 H3 -6.867 12.222 -14.102 bn 1 LIG 0.170191 - 30 H4 -8.906 8.151 -11.835 bo 1 LIG 0.285689 - 31 H5 -8.102 10.541 -7.597 bp 1 LIG 0.031661 - 32 H6 -7.444 8.926 -7.525 bq 1 LIG 0.031661 - 33 H7 -4.104 12.803 -10.968 bs 1 LIG 0.287833 - 34 H8 -2.805 14.737 -10.688 bt 1 LIG 0.094510 - 35 H9 -3.860 15.706 -11.705 bu 1 LIG 0.094510 - 36 H10 -2.701 14.575 -12.419 bv 1 LIG 0.094510 - 37 H11 -4.891 8.782 -8.501 bw 1 LIG 0.135463 - 38 H12 -2.663 9.751 -8.054 bx 1 LIG 0.136716 - 39 H13 -4.513 13.284 -6.472 by 1 LIG 0.136716 - 40 H14 -6.737 12.315 -6.909 bz 1 LIG 0.135463 - 41 H15 -2.368 14.248 -6.098 cb 1 LIG 0.149865 - 42 H16 -0.603 10.617 -7.617 ci 1 LIG 0.143076 - 43 H17 -0.233 15.413 -5.571 cj 1 LIG 0.104886 - 44 H18 1.037 14.942 -6.716 ck 1 LIG 0.104886 - 45 H19 1.019 14.252 -5.087 cm 1 LIG 0.104886 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 27 1 - 6 3 4 2 - 7 3 5 1 - 8 3 28 1 - 9 4 29 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 30 1 - 17 10 15 1 - 18 10 31 1 - 19 10 32 1 - 20 11 12 1 - 21 11 13 1 - 22 11 33 1 - 23 12 34 1 - 24 12 35 1 - 25 12 36 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 37 1 - 31 17 18 2 - 32 17 38 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 39 1 - 37 20 40 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 41 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 42 1 - 46 26 43 1 - 47 26 44 1 - 48 26 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/19/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/19/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/19/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/19/vacuum_gaff.frcmod deleted file mode 100644 index dec6625..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/vacuum_gaff.frcmod +++ /dev/null @@ -1,363 +0,0 @@ -Force Field parameters of OHNXBYACIOVGBQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bl 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bm 395.700 1.086 -ae-bn 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bo 535.100 1.010 -an-aw 250.300 1.516 -an-bp 375.900 1.097 -an-bq 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bs 527.300 1.013 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bx 395.700 1.086 -az-bb 378.600 1.398 -az-bd 308.200 1.456 -bb-bc 378.600 1.398 -bb-by 395.700 1.086 -bc-bz 395.700 1.086 -bd-bf 416.100 1.373 -bd-bj 340.200 1.428 -bf-bg 354.500 1.380 -bf-cb 403.900 1.082 -bg-bh 302.400 1.354 -bg-bk 262.900 1.463 -bh-bj 450.700 1.317 -bj-ci 403.900 1.082 -bk-cj 375.900 1.097 -bk-ck 375.900 1.097 -bk-cm 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bl 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bn 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bn 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bm 48.700 119.880 -af-ad-bm 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bo 47.000 125.540 -ah-ab-bl 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bp 47.700 110.490 -ai-an-bq 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bo 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bt 61.500 108.880 -ao-ap-bu 61.500 108.880 -ao-ap-bv 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bs 46.100 117.680 -aq-ao-bs 48.700 117.550 -aw-an-bp 47.300 110.470 -aw-an-bq 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-bz 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bd 67.100 120.790 -az-ay-bx 48.700 119.880 -az-bb-bc 68.800 120.020 -az-bb-by 48.700 119.880 -az-bd-bf 69.800 113.510 -az-bd-bj 69.300 111.040 -bb-az-bd 67.100 120.790 -bb-bc-bz 48.700 119.880 -bc-bb-by 48.700 119.880 -bd-bf-bg 92.700 106.990 -bd-bf-cb 47.800 128.480 -bd-bj-bh 90.300 112.560 -bd-bj-ci 46.300 127.960 -bf-bd-bj 70.300 114.190 -bf-bg-bh 88.100 112.360 -bf-bg-bk 63.700 126.460 -bg-bf-cb 61.500 120.530 -bg-bh-bj 93.800 103.820 -bg-bk-cj 61.500 108.780 -bg-bk-ck 61.500 108.780 -bg-bk-cm 61.500 108.780 -bh-bg-bk 82.500 120.180 -bh-bj-ci 64.300 118.470 -bp-an-bq 39.000 107.580 -bt-ap-bu 38.800 108.460 -bt-ap-bv 38.800 108.460 -bu-ap-bv 38.800 108.460 -cj-bk-ck 38.800 108.460 -cj-bk-cm 38.800 108.460 -ck-bk-cm 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bs 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-bb-bc-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bl 1.100000 180.000 2.0 -ae-af-ad-bm 1.100000 180.000 2.0 -aa-ad-ae-bn 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bo 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bx 1.100000 180.000 2.0 -ay-bb-az-bd 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -aw-bb-bc-bz 1.100000 180.000 2.0 -az-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-cb 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bd-bh-bj-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 0.62100 0.01000 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 0.62100 0.01000 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/19/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/19/vacuum_stxat.mol2 deleted file mode 100644 index 96467a8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/vacuum_stxat.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.369 -12.011 ca 1 LIG 0.004254 - 2 C2 -6.530 11.818 -10.735 ca 1 LIG -0.245889 - 3 C3 -7.727 10.575 -13.032 ca 1 LIG -0.203998 - 4 C4 -6.994 11.772 -13.129 ca 1 LIG -0.177659 - 5 C5 -7.823 10.011 -11.757 ca 1 LIG 0.072260 - 6 C6 -7.250 10.625 -10.603 ca 1 LIG 0.053324 - 7 C7 -7.615 9.749 -9.513 cc 1 LIG 0.099495 - 8 N1 -8.277 8.730 -9.987 nd 1 LIG -0.418437 - 9 N2 -8.413 8.858 -11.300 na 1 LIG -0.023473 - 10 C8 -7.337 9.891 -8.027 c3 1 LIG 0.037887 - 11 N3 -4.374 13.618 -11.502 ns 1 LIG -0.497894 - 12 C9 -3.406 14.720 -11.596 c3 1 LIG -0.132627 - 13 C10 -5.541 13.620 -12.190 c 1 LIG 0.698309 - 14 O1 -5.895 14.530 -12.939 o 1 LIG -0.626765 - 15 C11 -5.961 10.485 -7.736 ca 1 LIG 0.093472 - 16 C12 -4.810 9.765 -8.056 ca 1 LIG -0.193052 - 17 C13 -3.552 10.313 -7.806 ca 1 LIG -0.194415 - 18 C14 -3.443 11.587 -7.236 ca 1 LIG 0.106927 - 19 C15 -4.594 12.303 -6.914 ca 1 LIG -0.194415 - 20 C16 -5.850 11.754 -7.160 ca 1 LIG -0.193052 - 21 C17 -2.099 12.175 -6.969 cc 1 LIG 0.035495 - 22 C18 -1.766 13.419 -6.436 cd 1 LIG -0.192784 - 23 N4 -0.429 13.478 -6.387 na 1 LIG 0.226293 - 24 N5 0.172 12.403 -6.819 nd 1 LIG -0.438778 - 25 C19 -0.803 11.595 -7.201 cc 1 LIG -0.016009 - 26 C20 0.390 14.587 -5.912 c3 1 LIG -0.203791 - 27 H1 -6.093 12.299 -9.873 ha 1 LIG 0.139154 - 28 H2 -8.175 10.112 -13.903 ha 1 LIG 0.143648 - 29 H3 -6.867 12.222 -14.102 ha 1 LIG 0.170191 - 30 H4 -8.906 8.151 -11.835 hn 1 LIG 0.285689 - 31 H5 -8.102 10.541 -7.597 hc 1 LIG 0.031661 - 32 H6 -7.444 8.926 -7.525 hc 1 LIG 0.031661 - 33 H7 -4.104 12.803 -10.968 hn 1 LIG 0.287833 - 34 H8 -2.805 14.737 -10.688 h1 1 LIG 0.094510 - 35 H9 -3.860 15.706 -11.705 h1 1 LIG 0.094510 - 36 H10 -2.701 14.575 -12.419 h1 1 LIG 0.094510 - 37 H11 -4.891 8.782 -8.501 ha 1 LIG 0.135463 - 38 H12 -2.663 9.751 -8.054 ha 1 LIG 0.136716 - 39 H13 -4.513 13.284 -6.472 ha 1 LIG 0.136716 - 40 H14 -6.737 12.315 -6.909 ha 1 LIG 0.135463 - 41 H15 -2.368 14.248 -6.098 h4 1 LIG 0.149865 - 42 H16 -0.603 10.617 -7.617 h4 1 LIG 0.143076 - 43 H17 -0.233 15.413 -5.571 h1 1 LIG 0.104886 - 44 H18 1.037 14.942 -6.716 h1 1 LIG 0.104886 - 45 H19 1.019 14.252 -5.087 h1 1 LIG 0.104886 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 27 1 - 6 3 4 2 - 7 3 5 1 - 8 3 28 1 - 9 4 29 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 30 1 - 17 10 15 1 - 18 10 31 1 - 19 10 32 1 - 20 11 12 1 - 21 11 13 1 - 22 11 33 1 - 23 12 34 1 - 24 12 35 1 - 25 12 36 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 37 1 - 31 17 18 2 - 32 17 38 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 39 1 - 37 20 40 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 41 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 42 1 - 46 26 43 1 - 47 26 44 1 - 48 26 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/19/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/19/vacuum_sybyl.mol2 deleted file mode 100644 index f948106..0000000 --- a/atm/cdk8/002_ffengine/forcefield/19/vacuum_sybyl.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.369 -12.011 C.aa 1 LIG 0.004254 - 2 C2 -6.530 11.818 -10.735 C.ab 1 LIG -0.245889 - 3 C3 -7.727 10.575 -13.032 C.ad 1 LIG -0.203998 - 4 C4 -6.994 11.772 -13.129 C.ae 1 LIG -0.177659 - 5 C5 -7.823 10.011 -11.757 C.af 1 LIG 0.072260 - 6 C6 -7.250 10.625 -10.603 C.ah 1 LIG 0.053324 - 7 C7 -7.615 9.749 -9.513 C.ai 1 LIG 0.099495 - 8 N1 -8.277 8.730 -9.987 N.aj 1 LIG -0.418437 - 9 N2 -8.413 8.858 -11.300 N.ak 1 LIG -0.023473 - 10 C8 -7.337 9.891 -8.027 C.an 1 LIG 0.037887 - 11 N3 -4.374 13.618 -11.502 N.ao 1 LIG -0.497894 - 12 C9 -3.406 14.720 -11.596 C.ap 1 LIG -0.132627 - 13 C10 -5.541 13.620 -12.190 C.aq 1 LIG 0.698309 - 14 O1 -5.895 14.530 -12.939 O.av 1 LIG -0.626765 - 15 C11 -5.961 10.485 -7.736 C.aw 1 LIG 0.093472 - 16 C12 -4.810 9.765 -8.056 C.ax 1 LIG -0.193052 - 17 C13 -3.552 10.313 -7.806 C.ay 1 LIG -0.194415 - 18 C14 -3.443 11.587 -7.236 C.az 1 LIG 0.106927 - 19 C15 -4.594 12.303 -6.914 C.bb 1 LIG -0.194415 - 20 C16 -5.850 11.754 -7.160 C.bc 1 LIG -0.193052 - 21 C17 -2.099 12.175 -6.969 C.bd 1 LIG 0.035495 - 22 C18 -1.766 13.419 -6.436 C.bf 1 LIG -0.192784 - 23 N4 -0.429 13.478 -6.387 N.bg 1 LIG 0.226293 - 24 N5 0.172 12.403 -6.819 N.bh 1 LIG -0.438778 - 25 C19 -0.803 11.595 -7.201 C.bj 1 LIG -0.016009 - 26 C20 0.390 14.587 -5.912 C.bk 1 LIG -0.203791 - 27 H1 -6.093 12.299 -9.873 H.bl 1 LIG 0.139154 - 28 H2 -8.175 10.112 -13.903 H.bm 1 LIG 0.143648 - 29 H3 -6.867 12.222 -14.102 H.bn 1 LIG 0.170191 - 30 H4 -8.906 8.151 -11.835 H.bo 1 LIG 0.285689 - 31 H5 -8.102 10.541 -7.597 H.bp 1 LIG 0.031661 - 32 H6 -7.444 8.926 -7.525 H.bq 1 LIG 0.031661 - 33 H7 -4.104 12.803 -10.968 H.bs 1 LIG 0.287833 - 34 H8 -2.805 14.737 -10.688 H.bt 1 LIG 0.094510 - 35 H9 -3.860 15.706 -11.705 H.bu 1 LIG 0.094510 - 36 H10 -2.701 14.575 -12.419 H.bv 1 LIG 0.094510 - 37 H11 -4.891 8.782 -8.501 H.bw 1 LIG 0.135463 - 38 H12 -2.663 9.751 -8.054 H.bx 1 LIG 0.136716 - 39 H13 -4.513 13.284 -6.472 H.by 1 LIG 0.136716 - 40 H14 -6.737 12.315 -6.909 H.bz 1 LIG 0.135463 - 41 H15 -2.368 14.248 -6.098 H.cb 1 LIG 0.149865 - 42 H16 -0.603 10.617 -7.617 H.ci 1 LIG 0.143076 - 43 H17 -0.233 15.413 -5.571 H.cj 1 LIG 0.104886 - 44 H18 1.037 14.942 -6.716 H.ck 1 LIG 0.104886 - 45 H19 1.019 14.252 -5.087 H.cm 1 LIG 0.104886 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 27 1 - 6 3 4 2 - 7 3 5 1 - 8 3 28 1 - 9 4 29 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 30 1 - 17 10 15 1 - 18 10 31 1 - 19 10 32 1 - 20 11 12 1 - 21 11 13 1 - 22 11 33 1 - 23 12 34 1 - 24 12 35 1 - 25 12 36 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 37 1 - 31 17 18 2 - 32 17 38 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 39 1 - 37 20 40 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 41 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 42 1 - 46 26 43 1 - 47 26 44 1 - 48 26 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/20/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/20/L1.frcmod deleted file mode 100644 index 6b97211..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/L1.frcmod +++ /dev/null @@ -1,448 +0,0 @@ -Force Field parameters of MJZXLJIFSOYQOU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-aw 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bw 527.300 1.013 -ap-bx 375.900 1.097 -ap-by 375.900 1.097 -ap-bz 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-cb 395.700 1.086 -ay-az 378.600 1.398 -ay-ci 395.700 1.086 -az-bb 378.600 1.398 -az-bd 308.200 1.456 -bb-bc 378.600 1.398 -bb-cj 395.700 1.086 -bc-ck 395.700 1.086 -bd-bf 416.100 1.373 -bd-bj 340.200 1.428 -bf-bg 354.500 1.380 -bf-cm 403.900 1.082 -bg-bh 302.400 1.354 -bg-bk 262.900 1.463 -bh-bj 450.700 1.317 -bj-cn 403.900 1.082 -bk-bl 232.500 1.538 -bk-ct 375.900 1.097 -bk-cw 375.900 1.097 -bl-bm 293.400 1.423 -bl-bn 232.500 1.538 -bl-bo 232.500 1.538 -bm-da 563.500 0.973 -bn-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 375.900 1.097 -bo-df 375.900 1.097 -bo-dg 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bx 61.500 108.880 -ao-ap-by 61.500 108.880 -ao-ap-bz 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bw 46.100 117.680 -aq-ao-bw 48.700 117.550 -aw-an-bu 47.300 110.470 -aw-an-bv 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-cb 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-ck 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-ci 48.700 119.880 -ay-ax-cb 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bd 67.100 120.790 -az-ay-ci 48.700 119.880 -az-bb-bc 68.800 120.020 -az-bb-cj 48.700 119.880 -az-bd-bf 69.800 113.510 -az-bd-bj 69.300 111.040 -bb-az-bd 67.100 120.790 -bb-bc-ck 48.700 119.880 -bc-bb-cj 48.700 119.880 -bd-bf-bg 92.700 106.990 -bd-bf-cm 47.800 128.480 -bd-bj-bh 90.300 112.560 -bd-bj-cn 46.300 127.960 -bf-bd-bj 70.300 114.190 -bf-bg-bh 88.100 112.360 -bf-bg-bk 63.700 126.460 -bg-bf-cm 61.500 120.530 -bg-bh-bj 93.800 103.820 -bg-bk-bl 82.700 112.880 -bg-bk-ct 61.500 108.780 -bg-bk-cw 61.500 108.780 -bh-bg-bk 82.500 120.180 -bh-bj-cn 64.300 118.470 -bk-bl-bm 84.600 110.190 -bk-bl-bn 64.900 111.510 -bk-bl-bo 64.900 111.510 -bl-bk-ct 46.900 109.560 -bl-bk-cw 46.900 109.560 -bl-bm-da 49.000 107.260 -bl-bn-db 46.800 109.800 -bl-bn-dc 46.800 109.800 -bl-bn-dd 46.800 109.800 -bl-bo-de 46.800 109.800 -bl-bo-df 46.800 109.800 -bl-bo-dg 46.800 109.800 -bm-bl-bn 84.600 110.190 -bm-bl-bo 84.600 110.190 -bn-bl-bo 64.900 111.510 -bu-an-bv 39.000 107.580 -bx-ap-by 38.800 108.460 -bx-ap-bz 38.800 108.460 -by-ap-bz 38.800 108.460 -ct-bk-cw 38.800 108.460 -db-bn-dc 39.000 107.580 -db-bn-dd 39.000 107.580 -dc-bn-dd 39.000 107.580 -de-bo-df 39.000 107.580 -de-bo-dg 39.000 107.580 -df-bo-dg 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bw 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-df 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-dg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-df 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-df 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-dg 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-dg 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-df 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-dg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-bb-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-cb 1.100000 180.000 2.0 -ax-az-ay-ci 1.100000 180.000 2.0 -ay-bb-az-bd 1.100000 180.000 2.0 -az-bc-bb-cj 1.100000 180.000 2.0 -aw-bb-bc-ck 1.100000 180.000 2.0 -az-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-cm 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bd-bh-bj-cn 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.82001 0.09300 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 0.62100 0.01000 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 0.30189 0.00470 -db 1.45931 0.02080 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.45931 0.02080 -dg 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/20/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/20/L1.mol2 deleted file mode 100644 index 12d8d89..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/L1.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -L1 -55 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.374 12.352 -12.016 aa 1 L1 0.004221 - 2 C2 -6.510 11.806 -10.737 ab 1 L1 -0.245445 - 3 C3 -7.722 10.584 -13.027 ad 1 L1 -0.204561 - 4 C4 -6.989 11.776 -13.135 ae 1 L1 -0.177376 - 5 C5 -7.816 10.018 -11.756 af 1 L1 0.071592 - 6 C6 -7.242 10.618 -10.602 ah 1 L1 0.056076 - 7 C7 -7.617 9.749 -9.509 ai 1 L1 0.098743 - 8 N1 -8.285 8.729 -9.985 aj 1 L1 -0.423398 - 9 N2 -8.418 8.866 -11.297 ak 1 L1 -0.023771 - 10 C8 -7.337 9.888 -8.026 an 1 L1 0.033116 - 11 N3 -4.402 13.648 -11.458 ao 1 L1 -0.497957 - 12 C9 -3.462 14.775 -11.495 ap 1 L1 -0.132245 - 13 C10 -5.533 13.616 -12.196 aq 1 L1 0.698329 - 14 O1 -5.878 14.502 -12.973 av 1 L1 -0.627041 - 15 C11 -5.958 10.486 -7.735 aw 1 L1 0.091216 - 16 C12 -5.849 11.755 -7.160 ax 1 L1 -0.195966 - 17 C13 -4.597 12.307 -6.915 ay 1 L1 -0.195124 - 18 C14 -3.447 11.586 -7.237 az 1 L1 0.105921 - 19 C15 -3.551 10.309 -7.806 bb 1 L1 -0.195124 - 20 C16 -4.809 9.765 -8.052 bc 1 L1 -0.195966 - 21 C17 -2.090 12.167 -6.980 bd 1 L1 0.032823 - 22 C18 -1.748 13.412 -6.487 bf 1 L1 -0.191978 - 23 N4 -0.399 13.466 -6.433 bg 1 L1 0.183116 - 24 N5 0.187 12.369 -6.839 bh 1 L1 -0.441064 - 25 C19 -0.803 11.563 -7.190 bj 1 L1 -0.017083 - 26 C20 0.439 14.589 -5.964 bk 1 L1 -0.040316 - 27 C21 1.504 14.214 -4.874 bl 1 L1 0.445551 - 28 O2 2.630 13.630 -5.498 bm 1 L1 -0.731239 - 29 C22 0.950 13.161 -3.905 bn 1 L1 -0.316354 - 30 C23 2.018 15.448 -4.104 bo 1 L1 -0.316354 - 31 H1 -6.087 12.281 -9.877 bp 1 L1 0.143963 - 32 H2 -8.178 10.140 -13.892 bq 1 L1 0.143223 - 33 H3 -6.888 12.233 -14.107 bs 1 L1 0.170424 - 34 H4 -8.914 8.164 -11.838 bt 1 L1 0.284978 - 35 H5 -7.438 8.931 -7.525 bu 1 L1 0.038231 - 36 H6 -8.100 10.537 -7.591 bv 1 L1 0.038231 - 37 H7 -4.160 12.874 -10.874 bw 1 L1 0.288696 - 38 H8 -2.443 14.398 -11.339 bx 1 L1 0.094378 - 39 H9 -3.680 15.468 -10.681 by 1 L1 0.094378 - 40 H10 -3.465 15.319 -12.431 bz 1 L1 0.094378 - 41 H11 -6.736 12.316 -6.906 cb 1 L1 0.135652 - 42 H12 -4.522 13.288 -6.478 ci 1 L1 0.137365 - 43 H13 -2.672 9.746 -8.056 cj 1 L1 0.137365 - 44 H14 -4.887 8.781 -8.494 ck 1 L1 0.135652 - 45 H15 -2.346 14.264 -6.172 cm 1 L1 0.154906 - 46 H16 -0.629 10.567 -7.571 cn 1 L1 0.141406 - 47 H17 -0.227 15.366 -5.586 ct 1 L1 0.063724 - 48 H18 0.927 15.014 -6.842 cw 1 L1 0.063724 - 49 H19 3.210 13.286 -4.813 da 1 L1 0.467330 - 50 H20 0.655 12.275 -4.469 db 1 L1 0.086609 - 51 H21 0.080 13.545 -3.366 dc 1 L1 0.086609 - 52 H22 1.683 12.859 -3.158 dd 1 L1 0.086609 - 53 H23 2.521 16.162 -4.756 de 1 L1 0.086609 - 54 H24 2.734 15.165 -3.331 df 1 L1 0.086609 - 55 H25 1.202 15.975 -3.607 dg 1 L1 0.086609 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 15 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 13 1 - 22 11 37 1 - 23 12 38 1 - 24 12 39 1 - 25 12 40 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 41 1 - 31 17 18 2 - 32 17 42 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 43 1 - 37 20 44 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 45 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 49 1 - 53 29 50 1 - 54 29 51 1 - 55 29 52 1 - 56 30 53 1 - 57 30 54 1 - 58 30 55 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/20/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/20/L2.frcmod deleted file mode 100644 index 6b97211..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/L2.frcmod +++ /dev/null @@ -1,448 +0,0 @@ -Force Field parameters of MJZXLJIFSOYQOU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-aw 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bw 527.300 1.013 -ap-bx 375.900 1.097 -ap-by 375.900 1.097 -ap-bz 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-cb 395.700 1.086 -ay-az 378.600 1.398 -ay-ci 395.700 1.086 -az-bb 378.600 1.398 -az-bd 308.200 1.456 -bb-bc 378.600 1.398 -bb-cj 395.700 1.086 -bc-ck 395.700 1.086 -bd-bf 416.100 1.373 -bd-bj 340.200 1.428 -bf-bg 354.500 1.380 -bf-cm 403.900 1.082 -bg-bh 302.400 1.354 -bg-bk 262.900 1.463 -bh-bj 450.700 1.317 -bj-cn 403.900 1.082 -bk-bl 232.500 1.538 -bk-ct 375.900 1.097 -bk-cw 375.900 1.097 -bl-bm 293.400 1.423 -bl-bn 232.500 1.538 -bl-bo 232.500 1.538 -bm-da 563.500 0.973 -bn-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 375.900 1.097 -bo-df 375.900 1.097 -bo-dg 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bx 61.500 108.880 -ao-ap-by 61.500 108.880 -ao-ap-bz 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bw 46.100 117.680 -aq-ao-bw 48.700 117.550 -aw-an-bu 47.300 110.470 -aw-an-bv 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-cb 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-ck 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-ci 48.700 119.880 -ay-ax-cb 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bd 67.100 120.790 -az-ay-ci 48.700 119.880 -az-bb-bc 68.800 120.020 -az-bb-cj 48.700 119.880 -az-bd-bf 69.800 113.510 -az-bd-bj 69.300 111.040 -bb-az-bd 67.100 120.790 -bb-bc-ck 48.700 119.880 -bc-bb-cj 48.700 119.880 -bd-bf-bg 92.700 106.990 -bd-bf-cm 47.800 128.480 -bd-bj-bh 90.300 112.560 -bd-bj-cn 46.300 127.960 -bf-bd-bj 70.300 114.190 -bf-bg-bh 88.100 112.360 -bf-bg-bk 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0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 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-av-aq-ao-bw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-df 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-dg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-df 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-df 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-dg 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-dg 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-df 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-dg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-bb-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-cb 1.100000 180.000 2.0 -ax-az-ay-ci 1.100000 180.000 2.0 -ay-bb-az-bd 1.100000 180.000 2.0 -az-bc-bb-cj 1.100000 180.000 2.0 -aw-bb-bc-ck 1.100000 180.000 2.0 -az-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-cm 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bd-bh-bj-cn 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.82001 0.09300 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 0.62100 0.01000 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 0.30189 0.00470 -db 1.45931 0.02080 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.45931 0.02080 -dg 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/20/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/20/L2.mol2 deleted file mode 100644 index 5fa27b8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/L2.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -L2 -55 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.374 12.352 -12.016 aa 1 L2 0.004221 - 2 C2 -6.510 11.806 -10.737 ab 1 L2 -0.245445 - 3 C3 -7.722 10.584 -13.027 ad 1 L2 -0.204561 - 4 C4 -6.989 11.776 -13.135 ae 1 L2 -0.177376 - 5 C5 -7.816 10.018 -11.756 af 1 L2 0.071592 - 6 C6 -7.242 10.618 -10.602 ah 1 L2 0.056076 - 7 C7 -7.617 9.749 -9.509 ai 1 L2 0.098743 - 8 N1 -8.285 8.729 -9.985 aj 1 L2 -0.423398 - 9 N2 -8.418 8.866 -11.297 ak 1 L2 -0.023771 - 10 C8 -7.337 9.888 -8.026 an 1 L2 0.033116 - 11 N3 -4.402 13.648 -11.458 ao 1 L2 -0.497957 - 12 C9 -3.462 14.775 -11.495 ap 1 L2 -0.132245 - 13 C10 -5.533 13.616 -12.196 aq 1 L2 0.698329 - 14 O1 -5.878 14.502 -12.973 av 1 L2 -0.627041 - 15 C11 -5.958 10.486 -7.735 aw 1 L2 0.091216 - 16 C12 -5.849 11.755 -7.160 ax 1 L2 -0.195966 - 17 C13 -4.597 12.307 -6.915 ay 1 L2 -0.195124 - 18 C14 -3.447 11.586 -7.237 az 1 L2 0.105921 - 19 C15 -3.551 10.309 -7.806 bb 1 L2 -0.195124 - 20 C16 -4.809 9.765 -8.052 bc 1 L2 -0.195966 - 21 C17 -2.090 12.167 -6.980 bd 1 L2 0.032823 - 22 C18 -1.748 13.412 -6.487 bf 1 L2 -0.191978 - 23 N4 -0.399 13.466 -6.433 bg 1 L2 0.183116 - 24 N5 0.187 12.369 -6.839 bh 1 L2 -0.441064 - 25 C19 -0.803 11.563 -7.190 bj 1 L2 -0.017083 - 26 C20 0.439 14.589 -5.964 bk 1 L2 -0.040316 - 27 C21 1.504 14.214 -4.874 bl 1 L2 0.445551 - 28 O2 2.630 13.630 -5.498 bm 1 L2 -0.731239 - 29 C22 0.950 13.161 -3.905 bn 1 L2 -0.316354 - 30 C23 2.018 15.448 -4.104 bo 1 L2 -0.316354 - 31 H1 -6.087 12.281 -9.877 bp 1 L2 0.143963 - 32 H2 -8.178 10.140 -13.892 bq 1 L2 0.143223 - 33 H3 -6.888 12.233 -14.107 bs 1 L2 0.170424 - 34 H4 -8.914 8.164 -11.838 bt 1 L2 0.284978 - 35 H5 -7.438 8.931 -7.525 bu 1 L2 0.038231 - 36 H6 -8.100 10.537 -7.591 bv 1 L2 0.038231 - 37 H7 -4.160 12.874 -10.874 bw 1 L2 0.288696 - 38 H8 -2.443 14.398 -11.339 bx 1 L2 0.094378 - 39 H9 -3.680 15.468 -10.681 by 1 L2 0.094378 - 40 H10 -3.465 15.319 -12.431 bz 1 L2 0.094378 - 41 H11 -6.736 12.316 -6.906 cb 1 L2 0.135652 - 42 H12 -4.522 13.288 -6.478 ci 1 L2 0.137365 - 43 H13 -2.672 9.746 -8.056 cj 1 L2 0.137365 - 44 H14 -4.887 8.781 -8.494 ck 1 L2 0.135652 - 45 H15 -2.346 14.264 -6.172 cm 1 L2 0.154906 - 46 H16 -0.629 10.567 -7.571 cn 1 L2 0.141406 - 47 H17 -0.227 15.366 -5.586 ct 1 L2 0.063724 - 48 H18 0.927 15.014 -6.842 cw 1 L2 0.063724 - 49 H19 3.210 13.286 -4.813 da 1 L2 0.467330 - 50 H20 0.655 12.275 -4.469 db 1 L2 0.086609 - 51 H21 0.080 13.545 -3.366 dc 1 L2 0.086609 - 52 H22 1.683 12.859 -3.158 dd 1 L2 0.086609 - 53 H23 2.521 16.162 -4.756 de 1 L2 0.086609 - 54 H24 2.734 15.165 -3.331 df 1 L2 0.086609 - 55 H25 1.202 15.975 -3.607 dg 1 L2 0.086609 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 15 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 13 1 - 22 11 37 1 - 23 12 38 1 - 24 12 39 1 - 25 12 40 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 41 1 - 31 17 18 2 - 32 17 42 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 43 1 - 37 20 44 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 45 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 49 1 - 53 29 50 1 - 54 29 51 1 - 55 29 52 1 - 56 30 53 1 - 57 30 54 1 - 58 30 55 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/20/leaprc_header b/atm/cdk8/002_ffengine/forcefield/20/leaprc_header deleted file mode 100644 index 74546e8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/leaprc_header +++ /dev/null @@ -1,58 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp3" } - { "aq" "C" "sp2" } - { "av" "O" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "N" "sp3" } - { "bh" "N" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/20/ligand.ac b/atm/cdk8/002_ffengine/forcefield/20/ligand.ac deleted file mode 100644 index c37b238..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/ligand.ac +++ /dev/null @@ -1,115 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H25 C23 N5 O2 -ATOM 1 C1 MOL 1 -6.374 12.352 -12.016 0.000000 ca -ATOM 2 C2 MOL 1 -6.510 11.806 -10.737 0.000000 ca -ATOM 3 C3 MOL 1 -7.722 10.584 -13.027 0.000000 ca -ATOM 4 C4 MOL 1 -6.989 11.776 -13.135 0.000000 ca -ATOM 5 C5 MOL 1 -7.816 10.018 -11.756 0.000000 ca -ATOM 6 C6 MOL 1 -7.242 10.618 -10.602 0.000000 ca -ATOM 7 C7 MOL 1 -7.617 9.749 -9.509 0.000000 cc -ATOM 8 N1 MOL 1 -8.285 8.729 -9.985 0.000000 nd -ATOM 9 N2 MOL 1 -8.418 8.866 -11.297 0.000000 na -ATOM 10 C8 MOL 1 -7.337 9.888 -8.026 0.000000 c3 -ATOM 11 N3 MOL 1 -4.402 13.648 -11.458 0.000000 ns -ATOM 12 C9 MOL 1 -3.462 14.775 -11.495 0.000000 c3 -ATOM 13 C10 MOL 1 -5.533 13.616 -12.196 0.000000 c -ATOM 14 O1 MOL 1 -5.878 14.502 -12.973 0.000000 o -ATOM 15 C11 MOL 1 -5.958 10.486 -7.735 0.000000 ca -ATOM 16 C12 MOL 1 -5.849 11.755 -7.160 0.000000 ca -ATOM 17 C13 MOL 1 -4.597 12.307 -6.915 0.000000 ca -ATOM 18 C14 MOL 1 -3.447 11.586 -7.237 0.000000 ca -ATOM 19 C15 MOL 1 -3.551 10.309 -7.806 0.000000 ca -ATOM 20 C16 MOL 1 -4.809 9.765 -8.052 0.000000 ca -ATOM 21 C17 MOL 1 -2.090 12.167 -6.980 0.000000 cc -ATOM 22 C18 MOL 1 -1.748 13.412 -6.487 0.000000 cd -ATOM 23 N4 MOL 1 -0.399 13.466 -6.433 0.000000 na -ATOM 24 N5 MOL 1 0.187 12.369 -6.839 0.000000 nd -ATOM 25 C19 MOL 1 -0.803 11.563 -7.190 0.000000 cc -ATOM 26 C20 MOL 1 0.439 14.589 -5.964 0.000000 c3 -ATOM 27 C21 MOL 1 1.504 14.214 -4.874 0.000000 c3 -ATOM 28 O2 MOL 1 2.630 13.630 -5.498 0.000000 oh -ATOM 29 C22 MOL 1 0.950 13.161 -3.905 0.000000 c3 -ATOM 30 C23 MOL 1 2.018 15.448 -4.104 0.000000 c3 -ATOM 31 H1 MOL 1 -6.087 12.281 -9.877 0.000000 ha -ATOM 32 H2 MOL 1 -8.178 10.140 -13.892 0.000000 ha -ATOM 33 H3 MOL 1 -6.888 12.233 -14.107 0.000000 ha -ATOM 34 H4 MOL 1 -8.914 8.164 -11.838 0.000000 hn -ATOM 35 H5 MOL 1 -7.438 8.931 -7.525 0.000000 hc -ATOM 36 H6 MOL 1 -8.100 10.537 -7.591 0.000000 hc -ATOM 37 H7 MOL 1 -4.160 12.874 -10.874 0.000000 hn -ATOM 38 H8 MOL 1 -2.443 14.398 -11.339 0.000000 h1 -ATOM 39 H9 MOL 1 -3.680 15.468 -10.681 0.000000 h1 -ATOM 40 H10 MOL 1 -3.465 15.319 -12.431 0.000000 h1 -ATOM 41 H11 MOL 1 -6.736 12.316 -6.906 0.000000 ha -ATOM 42 H12 MOL 1 -4.522 13.288 -6.478 0.000000 ha -ATOM 43 H13 MOL 1 -2.672 9.746 -8.056 0.000000 ha -ATOM 44 H14 MOL 1 -4.887 8.781 -8.494 0.000000 ha -ATOM 45 H15 MOL 1 -2.346 14.264 -6.172 0.000000 h4 -ATOM 46 H16 MOL 1 -0.629 10.567 -7.571 0.000000 h4 -ATOM 47 H17 MOL 1 -0.227 15.366 -5.586 0.000000 h1 -ATOM 48 H18 MOL 1 0.927 15.014 -6.842 0.000000 h1 -ATOM 49 H19 MOL 1 3.210 13.286 -4.813 0.000000 ho -ATOM 50 H20 MOL 1 0.655 12.275 -4.469 0.000000 hc -ATOM 51 H21 MOL 1 0.080 13.545 -3.366 0.000000 hc -ATOM 52 H22 MOL 1 1.683 12.859 -3.158 0.000000 hc -ATOM 53 H23 MOL 1 2.521 16.162 -4.756 0.000000 hc -ATOM 54 H24 MOL 1 2.734 15.165 -3.331 0.000000 hc -ATOM 55 H25 MOL 1 1.202 15.975 -3.607 0.000000 hc -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 C10 -BOND 4 2 6 8 C2 C6 -BOND 5 2 31 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 32 1 C3 H2 -BOND 9 4 33 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 34 1 N2 H4 -BOND 17 10 15 1 C8 C11 -BOND 18 10 35 1 C8 H5 -BOND 19 10 36 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 13 1 N3 C10 -BOND 22 11 37 1 N3 H7 -BOND 23 12 38 1 C9 H8 -BOND 24 12 39 1 C9 H9 -BOND 25 12 40 1 C9 H10 -BOND 26 13 14 2 C10 O1 -BOND 27 15 16 7 C11 C12 -BOND 28 15 20 8 C11 C16 -BOND 29 16 17 8 C12 C13 -BOND 30 16 41 1 C12 H11 -BOND 31 17 18 7 C13 C14 -BOND 32 17 42 1 C13 H12 -BOND 33 18 19 8 C14 C15 -BOND 34 18 21 1 C14 C17 -BOND 35 19 20 7 C15 C16 -BOND 36 19 43 1 C15 H13 -BOND 37 20 44 1 C16 H14 -BOND 38 21 22 8 C17 C18 -BOND 39 21 25 7 C17 C19 -BOND 40 22 23 7 C18 N4 -BOND 41 22 45 1 C18 H15 -BOND 42 23 24 7 N4 N5 -BOND 43 23 26 1 N4 C20 -BOND 44 24 25 8 N5 C19 -BOND 45 25 46 1 C19 H16 -BOND 46 26 27 1 C20 C21 -BOND 47 26 47 1 C20 H17 -BOND 48 26 48 1 C20 H18 -BOND 49 27 28 1 C21 O2 -BOND 50 27 29 1 C21 C22 -BOND 51 27 30 1 C21 C23 -BOND 52 28 49 1 O2 H19 -BOND 53 29 50 1 C22 H20 -BOND 54 29 51 1 C22 H21 -BOND 55 29 52 1 C22 H22 -BOND 56 30 53 1 C23 H23 -BOND 57 30 54 1 C23 H24 -BOND 58 30 55 1 C23 H25 diff --git a/atm/cdk8/002_ffengine/forcefield/20/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/20/ligand.stxff deleted file mode 100644 index e0f1555..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/ligand.stxff +++ /dev/null @@ -1,177 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 ns harmonic 1.462 263.80 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 oh harmonic 1.423 293.40 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm h1 c3 ns harmonic 108.880 61.500 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm c ns c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ns hn harmonic 117.680 46.100 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm c3 c3 na harmonic 112.880 82.700 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 c3 oh harmonic 110.190 84.600 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 oh ho harmonic 107.260 49.000 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na c3 c3 oh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 na amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm hc c3 c3 oh amber 0.5100 0.0000 0.1800 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 oh amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/20/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/20/vacuum.frcmod deleted file mode 100644 index 6b97211..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/vacuum.frcmod +++ /dev/null @@ -1,448 +0,0 @@ -Force Field parameters of MJZXLJIFSOYQOU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-aw 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bw 527.300 1.013 -ap-bx 375.900 1.097 -ap-by 375.900 1.097 -ap-bz 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-cb 395.700 1.086 -ay-az 378.600 1.398 -ay-ci 395.700 1.086 -az-bb 378.600 1.398 -az-bd 308.200 1.456 -bb-bc 378.600 1.398 -bb-cj 395.700 1.086 -bc-ck 395.700 1.086 -bd-bf 416.100 1.373 -bd-bj 340.200 1.428 -bf-bg 354.500 1.380 -bf-cm 403.900 1.082 -bg-bh 302.400 1.354 -bg-bk 262.900 1.463 -bh-bj 450.700 1.317 -bj-cn 403.900 1.082 -bk-bl 232.500 1.538 -bk-ct 375.900 1.097 -bk-cw 375.900 1.097 -bl-bm 293.400 1.423 -bl-bn 232.500 1.538 -bl-bo 232.500 1.538 -bm-da 563.500 0.973 -bn-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 375.900 1.097 -bo-df 375.900 1.097 -bo-dg 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bx 61.500 108.880 -ao-ap-by 61.500 108.880 -ao-ap-bz 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bw 46.100 117.680 -aq-ao-bw 48.700 117.550 -aw-an-bu 47.300 110.470 -aw-an-bv 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-cb 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-ck 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-ci 48.700 119.880 -ay-ax-cb 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bd 67.100 120.790 -az-ay-ci 48.700 119.880 -az-bb-bc 68.800 120.020 -az-bb-cj 48.700 119.880 -az-bd-bf 69.800 113.510 -az-bd-bj 69.300 111.040 -bb-az-bd 67.100 120.790 -bb-bc-ck 48.700 119.880 -bc-bb-cj 48.700 119.880 -bd-bf-bg 92.700 106.990 -bd-bf-cm 47.800 128.480 -bd-bj-bh 90.300 112.560 -bd-bj-cn 46.300 127.960 -bf-bd-bj 70.300 114.190 -bf-bg-bh 88.100 112.360 -bf-bg-bk 63.700 126.460 -bg-bf-cm 61.500 120.530 -bg-bh-bj 93.800 103.820 -bg-bk-bl 82.700 112.880 -bg-bk-ct 61.500 108.780 -bg-bk-cw 61.500 108.780 -bh-bg-bk 82.500 120.180 -bh-bj-cn 64.300 118.470 -bk-bl-bm 84.600 110.190 -bk-bl-bn 64.900 111.510 -bk-bl-bo 64.900 111.510 -bl-bk-ct 46.900 109.560 -bl-bk-cw 46.900 109.560 -bl-bm-da 49.000 107.260 -bl-bn-db 46.800 109.800 -bl-bn-dc 46.800 109.800 -bl-bn-dd 46.800 109.800 -bl-bo-de 46.800 109.800 -bl-bo-df 46.800 109.800 -bl-bo-dg 46.800 109.800 -bm-bl-bn 84.600 110.190 -bm-bl-bo 84.600 110.190 -bn-bl-bo 64.900 111.510 -bu-an-bv 39.000 107.580 -bx-ap-by 38.800 108.460 -bx-ap-bz 38.800 108.460 -by-ap-bz 38.800 108.460 -ct-bk-cw 38.800 108.460 -db-bn-dc 39.000 107.580 -db-bn-dd 39.000 107.580 -dc-bn-dd 39.000 107.580 -de-bo-df 39.000 107.580 -de-bo-dg 39.000 107.580 -df-bo-dg 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bw 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-df 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-dg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-df 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-df 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-dg 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-dg 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-df 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-dg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-bb-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-cb 1.100000 180.000 2.0 -ax-az-ay-ci 1.100000 180.000 2.0 -ay-bb-az-bd 1.100000 180.000 2.0 -az-bc-bb-cj 1.100000 180.000 2.0 -aw-bb-bc-ck 1.100000 180.000 2.0 -az-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-cm 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bd-bh-bj-cn 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.82001 0.09300 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 0.62100 0.01000 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 0.30189 0.00470 -db 1.45931 0.02080 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.45931 0.02080 -dg 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/20/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/20/vacuum.mol2 deleted file mode 100644 index 8c64ee5..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/vacuum.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -LIG -55 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.374 12.352 -12.016 aa 1 LIG 0.004221 - 2 C2 -6.510 11.806 -10.737 ab 1 LIG -0.245445 - 3 C3 -7.722 10.584 -13.027 ad 1 LIG -0.204561 - 4 C4 -6.989 11.776 -13.135 ae 1 LIG -0.177376 - 5 C5 -7.816 10.018 -11.756 af 1 LIG 0.071592 - 6 C6 -7.242 10.618 -10.602 ah 1 LIG 0.056076 - 7 C7 -7.617 9.749 -9.509 ai 1 LIG 0.098743 - 8 N1 -8.285 8.729 -9.985 aj 1 LIG -0.423398 - 9 N2 -8.418 8.866 -11.297 ak 1 LIG -0.023771 - 10 C8 -7.337 9.888 -8.026 an 1 LIG 0.033116 - 11 N3 -4.402 13.648 -11.458 ao 1 LIG -0.497957 - 12 C9 -3.462 14.775 -11.495 ap 1 LIG -0.132245 - 13 C10 -5.533 13.616 -12.196 aq 1 LIG 0.698329 - 14 O1 -5.878 14.502 -12.973 av 1 LIG -0.627041 - 15 C11 -5.958 10.486 -7.735 aw 1 LIG 0.091216 - 16 C12 -5.849 11.755 -7.160 ax 1 LIG -0.195966 - 17 C13 -4.597 12.307 -6.915 ay 1 LIG -0.195124 - 18 C14 -3.447 11.586 -7.237 az 1 LIG 0.105921 - 19 C15 -3.551 10.309 -7.806 bb 1 LIG -0.195124 - 20 C16 -4.809 9.765 -8.052 bc 1 LIG -0.195966 - 21 C17 -2.090 12.167 -6.980 bd 1 LIG 0.032823 - 22 C18 -1.748 13.412 -6.487 bf 1 LIG -0.191978 - 23 N4 -0.399 13.466 -6.433 bg 1 LIG 0.183116 - 24 N5 0.187 12.369 -6.839 bh 1 LIG -0.441064 - 25 C19 -0.803 11.563 -7.190 bj 1 LIG -0.017083 - 26 C20 0.439 14.589 -5.964 bk 1 LIG -0.040316 - 27 C21 1.504 14.214 -4.874 bl 1 LIG 0.445551 - 28 O2 2.630 13.630 -5.498 bm 1 LIG -0.731239 - 29 C22 0.950 13.161 -3.905 bn 1 LIG -0.316354 - 30 C23 2.018 15.448 -4.104 bo 1 LIG -0.316354 - 31 H1 -6.087 12.281 -9.877 bp 1 LIG 0.143963 - 32 H2 -8.178 10.140 -13.892 bq 1 LIG 0.143223 - 33 H3 -6.888 12.233 -14.107 bs 1 LIG 0.170424 - 34 H4 -8.914 8.164 -11.838 bt 1 LIG 0.284978 - 35 H5 -7.438 8.931 -7.525 bu 1 LIG 0.038231 - 36 H6 -8.100 10.537 -7.591 bv 1 LIG 0.038231 - 37 H7 -4.160 12.874 -10.874 bw 1 LIG 0.288696 - 38 H8 -2.443 14.398 -11.339 bx 1 LIG 0.094378 - 39 H9 -3.680 15.468 -10.681 by 1 LIG 0.094378 - 40 H10 -3.465 15.319 -12.431 bz 1 LIG 0.094378 - 41 H11 -6.736 12.316 -6.906 cb 1 LIG 0.135652 - 42 H12 -4.522 13.288 -6.478 ci 1 LIG 0.137365 - 43 H13 -2.672 9.746 -8.056 cj 1 LIG 0.137365 - 44 H14 -4.887 8.781 -8.494 ck 1 LIG 0.135652 - 45 H15 -2.346 14.264 -6.172 cm 1 LIG 0.154906 - 46 H16 -0.629 10.567 -7.571 cn 1 LIG 0.141406 - 47 H17 -0.227 15.366 -5.586 ct 1 LIG 0.063724 - 48 H18 0.927 15.014 -6.842 cw 1 LIG 0.063724 - 49 H19 3.210 13.286 -4.813 da 1 LIG 0.467330 - 50 H20 0.655 12.275 -4.469 db 1 LIG 0.086609 - 51 H21 0.080 13.545 -3.366 dc 1 LIG 0.086609 - 52 H22 1.683 12.859 -3.158 dd 1 LIG 0.086609 - 53 H23 2.521 16.162 -4.756 de 1 LIG 0.086609 - 54 H24 2.734 15.165 -3.331 df 1 LIG 0.086609 - 55 H25 1.202 15.975 -3.607 dg 1 LIG 0.086609 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 15 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 13 1 - 22 11 37 1 - 23 12 38 1 - 24 12 39 1 - 25 12 40 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 41 1 - 31 17 18 2 - 32 17 42 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 43 1 - 37 20 44 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 45 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 49 1 - 53 29 50 1 - 54 29 51 1 - 55 29 52 1 - 56 30 53 1 - 57 30 54 1 - 58 30 55 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/20/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/20/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/20/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/20/vacuum_gaff.frcmod deleted file mode 100644 index 6b97211..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/vacuum_gaff.frcmod +++ /dev/null @@ -1,448 +0,0 @@ -Force Field parameters of MJZXLJIFSOYQOU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 15.999 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-aw 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 263.800 1.462 -ao-aq 356.200 1.379 -ao-bw 527.300 1.013 -ap-bx 375.900 1.097 -ap-by 375.900 1.097 -ap-bz 375.900 1.097 -aq-av 652.600 1.218 -aw-ax 378.600 1.398 -aw-bc 378.600 1.398 -ax-ay 378.600 1.398 -ax-cb 395.700 1.086 -ay-az 378.600 1.398 -ay-ci 395.700 1.086 -az-bb 378.600 1.398 -az-bd 308.200 1.456 -bb-bc 378.600 1.398 -bb-cj 395.700 1.086 -bc-ck 395.700 1.086 -bd-bf 416.100 1.373 -bd-bj 340.200 1.428 -bf-bg 354.500 1.380 -bf-cm 403.900 1.082 -bg-bh 302.400 1.354 -bg-bk 262.900 1.463 -bh-bj 450.700 1.317 -bj-cn 403.900 1.082 -bk-bl 232.500 1.538 -bk-ct 375.900 1.097 -bk-cw 375.900 1.097 -bl-bm 293.400 1.423 -bl-bn 232.500 1.538 -bl-bo 232.500 1.538 -bm-da 563.500 0.973 -bn-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 375.900 1.097 -bo-df 375.900 1.097 -bo-dg 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-aq-ao 85.400 115.250 -aa-aq-av 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-aq 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-aw 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-aw-ax 65.600 120.770 -an-aw-bc 65.600 120.770 -ao-ap-bx 61.500 108.880 -ao-ap-by 61.500 108.880 -ao-ap-bz 61.500 108.880 -ao-aq-av 113.800 123.050 -ap-ao-aq 65.300 120.690 -ap-ao-bw 46.100 117.680 -aq-ao-bw 48.700 117.550 -aw-an-bu 47.300 110.470 -aw-an-bv 47.300 110.470 -aw-ax-ay 68.800 120.020 -aw-ax-cb 48.700 119.880 -aw-bc-bb 68.800 120.020 -aw-bc-ck 48.700 119.880 -ax-aw-bc 68.800 120.020 -ax-ay-az 68.800 120.020 -ax-ay-ci 48.700 119.880 -ay-ax-cb 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bd 67.100 120.790 -az-ay-ci 48.700 119.880 -az-bb-bc 68.800 120.020 -az-bb-cj 48.700 119.880 -az-bd-bf 69.800 113.510 -az-bd-bj 69.300 111.040 -bb-az-bd 67.100 120.790 -bb-bc-ck 48.700 119.880 -bc-bb-cj 48.700 119.880 -bd-bf-bg 92.700 106.990 -bd-bf-cm 47.800 128.480 -bd-bj-bh 90.300 112.560 -bd-bj-cn 46.300 127.960 -bf-bd-bj 70.300 114.190 -bf-bg-bh 88.100 112.360 -bf-bg-bk 63.700 126.460 -bg-bf-cm 61.500 120.530 -bg-bh-bj 93.800 103.820 -bg-bk-bl 82.700 112.880 -bg-bk-ct 61.500 108.780 -bg-bk-cw 61.500 108.780 -bh-bg-bk 82.500 120.180 -bh-bj-cn 64.300 118.470 -bk-bl-bm 84.600 110.190 -bk-bl-bn 64.900 111.510 -bk-bl-bo 64.900 111.510 -bl-bk-ct 46.900 109.560 -bl-bk-cw 46.900 109.560 -bl-bm-da 49.000 107.260 -bl-bn-db 46.800 109.800 -bl-bn-dc 46.800 109.800 -bl-bn-dd 46.800 109.800 -bl-bo-de 46.800 109.800 -bl-bo-df 46.800 109.800 -bl-bo-dg 46.800 109.800 -bm-bl-bn 84.600 110.190 -bm-bl-bo 84.600 110.190 -bn-bl-bo 64.900 111.510 -bu-an-bv 39.000 107.580 -bx-ap-by 38.800 108.460 -bx-ap-bz 38.800 108.460 -by-ap-bz 38.800 108.460 -ct-bk-cw 38.800 108.460 -db-bn-dc 39.000 107.580 -db-bn-dd 39.000 107.580 -dc-bn-dd 39.000 107.580 -de-bo-df 39.000 107.580 -de-bo-dg 39.000 107.580 -df-bo-dg 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-av 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-ax 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-aw-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-aw-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-av 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bw 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -av-aq-ao-bw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bf-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bd-bj-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bd-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-az-bb-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-df 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-dg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-df 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-df 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-dg 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-dg 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-df 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bo-dg 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-bb-bc-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-aq-av 1.100000 180.000 2.0 -an-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-cb 1.100000 180.000 2.0 -ax-az-ay-ci 1.100000 180.000 2.0 -ay-bb-az-bd 1.100000 180.000 2.0 -az-bc-bb-cj 1.100000 180.000 2.0 -aw-bb-bc-ck 1.100000 180.000 2.0 -az-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-cm 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bd-bh-bj-cn 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.71069 0.14630 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.82001 0.09300 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 0.62100 0.01000 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 0.30189 0.00470 -db 1.45931 0.02080 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.45931 0.02080 -dg 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/20/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/20/vacuum_stxat.mol2 deleted file mode 100644 index 11945cb..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/vacuum_stxat.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -LIG -55 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.374 12.352 -12.016 ca 1 LIG 0.004221 - 2 C2 -6.510 11.806 -10.737 ca 1 LIG -0.245445 - 3 C3 -7.722 10.584 -13.027 ca 1 LIG -0.204561 - 4 C4 -6.989 11.776 -13.135 ca 1 LIG -0.177376 - 5 C5 -7.816 10.018 -11.756 ca 1 LIG 0.071592 - 6 C6 -7.242 10.618 -10.602 ca 1 LIG 0.056076 - 7 C7 -7.617 9.749 -9.509 cc 1 LIG 0.098743 - 8 N1 -8.285 8.729 -9.985 nd 1 LIG -0.423398 - 9 N2 -8.418 8.866 -11.297 na 1 LIG -0.023771 - 10 C8 -7.337 9.888 -8.026 c3 1 LIG 0.033116 - 11 N3 -4.402 13.648 -11.458 ns 1 LIG -0.497957 - 12 C9 -3.462 14.775 -11.495 c3 1 LIG -0.132245 - 13 C10 -5.533 13.616 -12.196 c 1 LIG 0.698329 - 14 O1 -5.878 14.502 -12.973 o 1 LIG -0.627041 - 15 C11 -5.958 10.486 -7.735 ca 1 LIG 0.091216 - 16 C12 -5.849 11.755 -7.160 ca 1 LIG -0.195966 - 17 C13 -4.597 12.307 -6.915 ca 1 LIG -0.195124 - 18 C14 -3.447 11.586 -7.237 ca 1 LIG 0.105921 - 19 C15 -3.551 10.309 -7.806 ca 1 LIG -0.195124 - 20 C16 -4.809 9.765 -8.052 ca 1 LIG -0.195966 - 21 C17 -2.090 12.167 -6.980 cc 1 LIG 0.032823 - 22 C18 -1.748 13.412 -6.487 cd 1 LIG -0.191978 - 23 N4 -0.399 13.466 -6.433 na 1 LIG 0.183116 - 24 N5 0.187 12.369 -6.839 nd 1 LIG -0.441064 - 25 C19 -0.803 11.563 -7.190 cc 1 LIG -0.017083 - 26 C20 0.439 14.589 -5.964 c3 1 LIG -0.040316 - 27 C21 1.504 14.214 -4.874 c3 1 LIG 0.445551 - 28 O2 2.630 13.630 -5.498 oh 1 LIG -0.731239 - 29 C22 0.950 13.161 -3.905 c3 1 LIG -0.316354 - 30 C23 2.018 15.448 -4.104 c3 1 LIG -0.316354 - 31 H1 -6.087 12.281 -9.877 ha 1 LIG 0.143963 - 32 H2 -8.178 10.140 -13.892 ha 1 LIG 0.143223 - 33 H3 -6.888 12.233 -14.107 ha 1 LIG 0.170424 - 34 H4 -8.914 8.164 -11.838 hn 1 LIG 0.284978 - 35 H5 -7.438 8.931 -7.525 hc 1 LIG 0.038231 - 36 H6 -8.100 10.537 -7.591 hc 1 LIG 0.038231 - 37 H7 -4.160 12.874 -10.874 hn 1 LIG 0.288696 - 38 H8 -2.443 14.398 -11.339 h1 1 LIG 0.094378 - 39 H9 -3.680 15.468 -10.681 h1 1 LIG 0.094378 - 40 H10 -3.465 15.319 -12.431 h1 1 LIG 0.094378 - 41 H11 -6.736 12.316 -6.906 ha 1 LIG 0.135652 - 42 H12 -4.522 13.288 -6.478 ha 1 LIG 0.137365 - 43 H13 -2.672 9.746 -8.056 ha 1 LIG 0.137365 - 44 H14 -4.887 8.781 -8.494 ha 1 LIG 0.135652 - 45 H15 -2.346 14.264 -6.172 h4 1 LIG 0.154906 - 46 H16 -0.629 10.567 -7.571 h4 1 LIG 0.141406 - 47 H17 -0.227 15.366 -5.586 h1 1 LIG 0.063724 - 48 H18 0.927 15.014 -6.842 h1 1 LIG 0.063724 - 49 H19 3.210 13.286 -4.813 ho 1 LIG 0.467330 - 50 H20 0.655 12.275 -4.469 hc 1 LIG 0.086609 - 51 H21 0.080 13.545 -3.366 hc 1 LIG 0.086609 - 52 H22 1.683 12.859 -3.158 hc 1 LIG 0.086609 - 53 H23 2.521 16.162 -4.756 hc 1 LIG 0.086609 - 54 H24 2.734 15.165 -3.331 hc 1 LIG 0.086609 - 55 H25 1.202 15.975 -3.607 hc 1 LIG 0.086609 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 15 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 13 1 - 22 11 37 1 - 23 12 38 1 - 24 12 39 1 - 25 12 40 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 41 1 - 31 17 18 2 - 32 17 42 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 43 1 - 37 20 44 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 45 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 49 1 - 53 29 50 1 - 54 29 51 1 - 55 29 52 1 - 56 30 53 1 - 57 30 54 1 - 58 30 55 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/20/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/20/vacuum_sybyl.mol2 deleted file mode 100644 index 849166b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/20/vacuum_sybyl.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -LIG -55 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.374 12.352 -12.016 C.aa 1 LIG 0.004221 - 2 C2 -6.510 11.806 -10.737 C.ab 1 LIG -0.245445 - 3 C3 -7.722 10.584 -13.027 C.ad 1 LIG -0.204561 - 4 C4 -6.989 11.776 -13.135 C.ae 1 LIG -0.177376 - 5 C5 -7.816 10.018 -11.756 C.af 1 LIG 0.071592 - 6 C6 -7.242 10.618 -10.602 C.ah 1 LIG 0.056076 - 7 C7 -7.617 9.749 -9.509 C.ai 1 LIG 0.098743 - 8 N1 -8.285 8.729 -9.985 N.aj 1 LIG -0.423398 - 9 N2 -8.418 8.866 -11.297 N.ak 1 LIG -0.023771 - 10 C8 -7.337 9.888 -8.026 C.an 1 LIG 0.033116 - 11 N3 -4.402 13.648 -11.458 N.ao 1 LIG -0.497957 - 12 C9 -3.462 14.775 -11.495 C.ap 1 LIG -0.132245 - 13 C10 -5.533 13.616 -12.196 C.aq 1 LIG 0.698329 - 14 O1 -5.878 14.502 -12.973 O.av 1 LIG -0.627041 - 15 C11 -5.958 10.486 -7.735 C.aw 1 LIG 0.091216 - 16 C12 -5.849 11.755 -7.160 C.ax 1 LIG -0.195966 - 17 C13 -4.597 12.307 -6.915 C.ay 1 LIG -0.195124 - 18 C14 -3.447 11.586 -7.237 C.az 1 LIG 0.105921 - 19 C15 -3.551 10.309 -7.806 C.bb 1 LIG -0.195124 - 20 C16 -4.809 9.765 -8.052 C.bc 1 LIG -0.195966 - 21 C17 -2.090 12.167 -6.980 C.bd 1 LIG 0.032823 - 22 C18 -1.748 13.412 -6.487 C.bf 1 LIG -0.191978 - 23 N4 -0.399 13.466 -6.433 N.bg 1 LIG 0.183116 - 24 N5 0.187 12.369 -6.839 N.bh 1 LIG -0.441064 - 25 C19 -0.803 11.563 -7.190 C.bj 1 LIG -0.017083 - 26 C20 0.439 14.589 -5.964 C.bk 1 LIG -0.040316 - 27 C21 1.504 14.214 -4.874 C.bl 1 LIG 0.445551 - 28 O2 2.630 13.630 -5.498 O.bm 1 LIG -0.731239 - 29 C22 0.950 13.161 -3.905 C.bn 1 LIG -0.316354 - 30 C23 2.018 15.448 -4.104 C.bo 1 LIG -0.316354 - 31 H1 -6.087 12.281 -9.877 H.bp 1 LIG 0.143963 - 32 H2 -8.178 10.140 -13.892 H.bq 1 LIG 0.143223 - 33 H3 -6.888 12.233 -14.107 H.bs 1 LIG 0.170424 - 34 H4 -8.914 8.164 -11.838 H.bt 1 LIG 0.284978 - 35 H5 -7.438 8.931 -7.525 H.bu 1 LIG 0.038231 - 36 H6 -8.100 10.537 -7.591 H.bv 1 LIG 0.038231 - 37 H7 -4.160 12.874 -10.874 H.bw 1 LIG 0.288696 - 38 H8 -2.443 14.398 -11.339 H.bx 1 LIG 0.094378 - 39 H9 -3.680 15.468 -10.681 H.by 1 LIG 0.094378 - 40 H10 -3.465 15.319 -12.431 H.bz 1 LIG 0.094378 - 41 H11 -6.736 12.316 -6.906 H.cb 1 LIG 0.135652 - 42 H12 -4.522 13.288 -6.478 H.ci 1 LIG 0.137365 - 43 H13 -2.672 9.746 -8.056 H.cj 1 LIG 0.137365 - 44 H14 -4.887 8.781 -8.494 H.ck 1 LIG 0.135652 - 45 H15 -2.346 14.264 -6.172 H.cm 1 LIG 0.154906 - 46 H16 -0.629 10.567 -7.571 H.cn 1 LIG 0.141406 - 47 H17 -0.227 15.366 -5.586 H.ct 1 LIG 0.063724 - 48 H18 0.927 15.014 -6.842 H.cw 1 LIG 0.063724 - 49 H19 3.210 13.286 -4.813 H.da 1 LIG 0.467330 - 50 H20 0.655 12.275 -4.469 H.db 1 LIG 0.086609 - 51 H21 0.080 13.545 -3.366 H.dc 1 LIG 0.086609 - 52 H22 1.683 12.859 -3.158 H.dd 1 LIG 0.086609 - 53 H23 2.521 16.162 -4.756 H.de 1 LIG 0.086609 - 54 H24 2.734 15.165 -3.331 H.df 1 LIG 0.086609 - 55 H25 1.202 15.975 -3.607 H.dg 1 LIG 0.086609 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 15 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 13 1 - 22 11 37 1 - 23 12 38 1 - 24 12 39 1 - 25 12 40 1 - 26 13 14 2 - 27 15 16 2 - 28 15 20 1 - 29 16 17 1 - 30 16 41 1 - 31 17 18 2 - 32 17 42 1 - 33 18 19 1 - 34 18 21 1 - 35 19 20 2 - 36 19 43 1 - 37 20 44 1 - 38 21 22 2 - 39 21 25 1 - 40 22 23 1 - 41 22 45 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 2 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 49 1 - 53 29 50 1 - 54 29 51 1 - 55 29 52 1 - 56 30 53 1 - 57 30 54 1 - 58 30 55 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/21/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/21/L1.frcmod deleted file mode 100644 index fe474f8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/L1.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of LZRZCEHXAQZTIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 12.011 -bl 14.007 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 308.200 1.456 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 416.100 1.373 -ao-bl 369.100 1.369 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 354.500 1.380 -bh-ck 403.900 1.082 -bj-bk 354.500 1.380 -bj-bm 262.900 1.463 -bk-bl 450.700 1.317 -bk-cm 403.700 1.082 -bm-cn 375.900 1.097 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 69.800 113.510 -aa-ao-bl 84.900 120.590 -ab-aa-ae 68.800 120.020 -ab-aa-ao 67.100 120.790 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 67.100 120.790 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 92.700 106.990 -ao-bh-ck 47.800 128.480 -ao-bl-bk 73.900 105.490 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bl 91.100 111.650 -bh-bj-bk 70.500 109.900 -bh-bj-bm 63.700 126.460 -bj-bh-ck 61.500 120.530 -bj-bk-bl 115.500 112.220 -bj-bk-cm 61.200 121.550 -bj-bm-cn 61.500 108.780 -bj-bm-ct 61.500 108.780 -bj-bm-cw 61.500 108.780 -bk-bj-bm 63.700 126.460 -bl-bk-cm 62.500 125.520 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -cn-bm-ct 38.800 108.460 -cn-bm-cw 38.800 108.460 -ct-bm-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-bh-ao-bl 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 -ao-bj-bh-ck 1.100000 180.000 2.0 -bh-bk-bj-bm 1.100000 180.000 2.0 -bj-bl-bk-cm 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.79919 0.20420 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.42350 0.01610 -cm 1.37350 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/21/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/21/L1.mol2 deleted file mode 100644 index df6eb62..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/L1.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -L1 -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.334 -12.043 aa 1 L1 0.100969 - 2 C2 -6.486 11.784 -10.770 ab 1 L1 -0.257181 - 3 C3 -7.747 10.564 -13.043 ad 1 L1 -0.208430 - 4 C4 -7.017 11.750 -13.146 ae 1 L1 -0.188033 - 5 C5 -7.830 10.008 -11.760 af 1 L1 0.065826 - 6 C6 -7.226 10.615 -10.616 ah 1 L1 0.054038 - 7 C7 -7.601 9.752 -9.514 ai 1 L1 0.095230 - 8 N1 -8.284 8.742 -9.983 aj 1 L1 -0.432779 - 9 N2 -8.432 8.873 -11.293 ak 1 L1 -0.027605 - 10 C8 -7.327 9.894 -8.023 an 1 L1 0.033676 - 11 C9 -5.559 13.528 -12.227 ao 1 L1 0.208234 - 12 C10 -5.962 10.491 -7.733 ap 1 L1 0.094158 - 13 C11 -5.858 11.764 -7.165 aq 1 L1 -0.193089 - 14 C12 -4.604 12.314 -6.919 av 1 L1 -0.195047 - 15 C13 -3.448 11.595 -7.236 aw 1 L1 0.103316 - 16 C14 -3.561 10.318 -7.796 ax 1 L1 -0.195047 - 17 C15 -4.811 9.768 -8.044 ay 1 L1 -0.193089 - 18 C16 -2.100 12.172 -6.978 az 1 L1 0.034896 - 19 C17 -1.749 13.428 -6.490 bb 1 L1 -0.192589 - 20 N3 -0.414 13.460 -6.433 bc 1 L1 0.223382 - 21 N4 0.174 12.366 -6.814 bd 1 L1 -0.443398 - 22 C18 -0.809 11.563 -7.180 bf 1 L1 -0.016810 - 23 C19 0.418 14.573 -6.000 bg 1 L1 -0.204088 - 24 C20 -4.428 13.905 -11.513 bh 1 L1 -0.198234 - 25 N5 -4.009 15.029 -12.068 bj 1 L1 0.040139 - 26 C21 -4.845 15.345 -13.053 bk 1 L1 0.041755 - 27 N6 -5.782 14.446 -13.208 bl 1 L1 -0.504560 - 28 C22 -2.900 15.780 -11.643 bm 1 L1 -0.188096 - 29 H1 -6.003 12.257 -9.930 bn 1 L1 0.141395 - 30 H2 -8.209 10.109 -13.904 bo 1 L1 0.133780 - 31 H3 -6.911 12.213 -14.120 bp 1 L1 0.162415 - 32 H4 -8.950 8.181 -11.816 bq 1 L1 0.278743 - 33 H5 -7.415 8.930 -7.515 bs 1 L1 0.037645 - 34 H6 -8.090 10.535 -7.577 bt 1 L1 0.037645 - 35 H7 -6.749 12.322 -6.924 bu 1 L1 0.138563 - 36 H8 -4.524 13.298 -6.481 bv 1 L1 0.134773 - 37 H9 -2.670 9.753 -8.040 bw 1 L1 0.134773 - 38 H10 -4.894 8.784 -8.482 bx 1 L1 0.138563 - 39 H11 -2.337 14.277 -6.192 by 1 L1 0.151267 - 40 H12 -0.618 10.567 -7.561 bz 1 L1 0.143569 - 41 H13 1.079 14.864 -6.820 cb 1 L1 0.105200 - 42 H14 1.026 14.259 -5.150 ci 1 L1 0.105200 - 43 H15 -0.197 15.424 -5.716 cj 1 L1 0.105200 - 44 H16 -3.895 13.466 -10.671 ck 1 L1 0.145968 - 45 H17 -4.695 16.266 -13.620 cm 1 L1 0.154570 - 46 H18 -3.268 16.392 -10.846 cn 1 L1 0.097728 - 47 H19 -2.607 16.448 -12.404 ct 1 L1 0.097728 - 48 H20 -2.036 15.157 -11.369 cw 1 L1 0.097728 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 2 - 21 11 27 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 44 1 - 46 25 26 1 - 47 25 28 1 - 48 26 27 2 - 49 26 45 1 - 50 28 46 1 - 51 28 47 1 - 52 28 48 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/21/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/21/L2.frcmod deleted file mode 100644 index fe474f8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/L2.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of LZRZCEHXAQZTIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 12.011 -bl 14.007 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 308.200 1.456 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 416.100 1.373 -ao-bl 369.100 1.369 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 354.500 1.380 -bh-ck 403.900 1.082 -bj-bk 354.500 1.380 -bj-bm 262.900 1.463 -bk-bl 450.700 1.317 -bk-cm 403.700 1.082 -bm-cn 375.900 1.097 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 69.800 113.510 -aa-ao-bl 84.900 120.590 -ab-aa-ae 68.800 120.020 -ab-aa-ao 67.100 120.790 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 67.100 120.790 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 92.700 106.990 -ao-bh-ck 47.800 128.480 -ao-bl-bk 73.900 105.490 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bl 91.100 111.650 -bh-bj-bk 70.500 109.900 -bh-bj-bm 63.700 126.460 -bj-bh-ck 61.500 120.530 -bj-bk-bl 115.500 112.220 -bj-bk-cm 61.200 121.550 -bj-bm-cn 61.500 108.780 -bj-bm-ct 61.500 108.780 -bj-bm-cw 61.500 108.780 -bk-bj-bm 63.700 126.460 -bl-bk-cm 62.500 125.520 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -cn-bm-ct 38.800 108.460 -cn-bm-cw 38.800 108.460 -ct-bm-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-bh-ao-bl 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 -ao-bj-bh-ck 1.100000 180.000 2.0 -bh-bk-bj-bm 1.100000 180.000 2.0 -bj-bl-bk-cm 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.79919 0.20420 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.42350 0.01610 -cm 1.37350 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/21/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/21/L2.mol2 deleted file mode 100644 index 85372f3..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/L2.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -L2 -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.334 -12.043 aa 1 L2 0.100969 - 2 C2 -6.486 11.784 -10.770 ab 1 L2 -0.257181 - 3 C3 -7.747 10.564 -13.043 ad 1 L2 -0.208430 - 4 C4 -7.017 11.750 -13.146 ae 1 L2 -0.188033 - 5 C5 -7.830 10.008 -11.760 af 1 L2 0.065826 - 6 C6 -7.226 10.615 -10.616 ah 1 L2 0.054038 - 7 C7 -7.601 9.752 -9.514 ai 1 L2 0.095230 - 8 N1 -8.284 8.742 -9.983 aj 1 L2 -0.432779 - 9 N2 -8.432 8.873 -11.293 ak 1 L2 -0.027605 - 10 C8 -7.327 9.894 -8.023 an 1 L2 0.033676 - 11 C9 -5.559 13.528 -12.227 ao 1 L2 0.208234 - 12 C10 -5.962 10.491 -7.733 ap 1 L2 0.094158 - 13 C11 -5.858 11.764 -7.165 aq 1 L2 -0.193089 - 14 C12 -4.604 12.314 -6.919 av 1 L2 -0.195047 - 15 C13 -3.448 11.595 -7.236 aw 1 L2 0.103316 - 16 C14 -3.561 10.318 -7.796 ax 1 L2 -0.195047 - 17 C15 -4.811 9.768 -8.044 ay 1 L2 -0.193089 - 18 C16 -2.100 12.172 -6.978 az 1 L2 0.034896 - 19 C17 -1.749 13.428 -6.490 bb 1 L2 -0.192589 - 20 N3 -0.414 13.460 -6.433 bc 1 L2 0.223382 - 21 N4 0.174 12.366 -6.814 bd 1 L2 -0.443398 - 22 C18 -0.809 11.563 -7.180 bf 1 L2 -0.016810 - 23 C19 0.418 14.573 -6.000 bg 1 L2 -0.204088 - 24 C20 -4.428 13.905 -11.513 bh 1 L2 -0.198234 - 25 N5 -4.009 15.029 -12.068 bj 1 L2 0.040139 - 26 C21 -4.845 15.345 -13.053 bk 1 L2 0.041755 - 27 N6 -5.782 14.446 -13.208 bl 1 L2 -0.504560 - 28 C22 -2.900 15.780 -11.643 bm 1 L2 -0.188096 - 29 H1 -6.003 12.257 -9.930 bn 1 L2 0.141395 - 30 H2 -8.209 10.109 -13.904 bo 1 L2 0.133780 - 31 H3 -6.911 12.213 -14.120 bp 1 L2 0.162415 - 32 H4 -8.950 8.181 -11.816 bq 1 L2 0.278743 - 33 H5 -7.415 8.930 -7.515 bs 1 L2 0.037645 - 34 H6 -8.090 10.535 -7.577 bt 1 L2 0.037645 - 35 H7 -6.749 12.322 -6.924 bu 1 L2 0.138563 - 36 H8 -4.524 13.298 -6.481 bv 1 L2 0.134773 - 37 H9 -2.670 9.753 -8.040 bw 1 L2 0.134773 - 38 H10 -4.894 8.784 -8.482 bx 1 L2 0.138563 - 39 H11 -2.337 14.277 -6.192 by 1 L2 0.151267 - 40 H12 -0.618 10.567 -7.561 bz 1 L2 0.143569 - 41 H13 1.079 14.864 -6.820 cb 1 L2 0.105200 - 42 H14 1.026 14.259 -5.150 ci 1 L2 0.105200 - 43 H15 -0.197 15.424 -5.716 cj 1 L2 0.105200 - 44 H16 -3.895 13.466 -10.671 ck 1 L2 0.145968 - 45 H17 -4.695 16.266 -13.620 cm 1 L2 0.154570 - 46 H18 -3.268 16.392 -10.846 cn 1 L2 0.097728 - 47 H19 -2.607 16.448 -12.404 ct 1 L2 0.097728 - 48 H20 -2.036 15.157 -11.369 cw 1 L2 0.097728 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 2 - 21 11 27 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 44 1 - 46 25 26 1 - 47 25 28 1 - 48 26 27 2 - 49 26 45 1 - 50 28 46 1 - 51 28 47 1 - 52 28 48 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/21/leaprc_header b/atm/cdk8/002_ffengine/forcefield/21/leaprc_header deleted file mode 100644 index d2e9819..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/leaprc_header +++ /dev/null @@ -1,51 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp3" } - { "bh" "C" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "N" "sp2" } - { "bm" "C" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/21/ligand.ac b/atm/cdk8/002_ffengine/forcefield/21/ligand.ac deleted file mode 100644 index 2592e89..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/ligand.ac +++ /dev/null @@ -1,102 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H20 C22 N6 -ATOM 1 C1 MOL 1 -6.386 12.334 -12.043 0.000000 ca -ATOM 2 C2 MOL 1 -6.486 11.784 -10.770 0.000000 ca -ATOM 3 C3 MOL 1 -7.747 10.564 -13.043 0.000000 ca -ATOM 4 C4 MOL 1 -7.017 11.750 -13.146 0.000000 ca -ATOM 5 C5 MOL 1 -7.830 10.008 -11.760 0.000000 ca -ATOM 6 C6 MOL 1 -7.226 10.615 -10.616 0.000000 ca -ATOM 7 C7 MOL 1 -7.601 9.752 -9.514 0.000000 cc -ATOM 8 N1 MOL 1 -8.284 8.742 -9.983 0.000000 nd -ATOM 9 N2 MOL 1 -8.432 8.873 -11.293 0.000000 na -ATOM 10 C8 MOL 1 -7.327 9.894 -8.023 0.000000 c3 -ATOM 11 C9 MOL 1 -5.559 13.528 -12.227 0.000000 cc -ATOM 12 C10 MOL 1 -5.962 10.491 -7.733 0.000000 ca -ATOM 13 C11 MOL 1 -5.858 11.764 -7.165 0.000000 ca -ATOM 14 C12 MOL 1 -4.604 12.314 -6.919 0.000000 ca -ATOM 15 C13 MOL 1 -3.448 11.595 -7.236 0.000000 ca -ATOM 16 C14 MOL 1 -3.561 10.318 -7.796 0.000000 ca -ATOM 17 C15 MOL 1 -4.811 9.768 -8.044 0.000000 ca -ATOM 18 C16 MOL 1 -2.100 12.172 -6.978 0.000000 cc -ATOM 19 C17 MOL 1 -1.749 13.428 -6.490 0.000000 cd -ATOM 20 N3 MOL 1 -0.414 13.460 -6.433 0.000000 na -ATOM 21 N4 MOL 1 0.174 12.366 -6.814 0.000000 nd -ATOM 22 C18 MOL 1 -0.809 11.563 -7.180 0.000000 cc -ATOM 23 C19 MOL 1 0.418 14.573 -6.000 0.000000 c3 -ATOM 24 C20 MOL 1 -4.428 13.905 -11.513 0.000000 cd -ATOM 25 N5 MOL 1 -4.009 15.029 -12.068 0.000000 na -ATOM 26 C21 MOL 1 -4.845 15.345 -13.053 0.000000 cd -ATOM 27 N6 MOL 1 -5.782 14.446 -13.208 0.000000 nc -ATOM 28 C22 MOL 1 -2.900 15.780 -11.643 0.000000 c3 -ATOM 29 H1 MOL 1 -6.003 12.257 -9.930 0.000000 ha -ATOM 30 H2 MOL 1 -8.209 10.109 -13.904 0.000000 ha -ATOM 31 H3 MOL 1 -6.911 12.213 -14.120 0.000000 ha -ATOM 32 H4 MOL 1 -8.950 8.181 -11.816 0.000000 hn -ATOM 33 H5 MOL 1 -7.415 8.930 -7.515 0.000000 hc -ATOM 34 H6 MOL 1 -8.090 10.535 -7.577 0.000000 hc -ATOM 35 H7 MOL 1 -6.749 12.322 -6.924 0.000000 ha -ATOM 36 H8 MOL 1 -4.524 13.298 -6.481 0.000000 ha -ATOM 37 H9 MOL 1 -2.670 9.753 -8.040 0.000000 ha -ATOM 38 H10 MOL 1 -4.894 8.784 -8.482 0.000000 ha -ATOM 39 H11 MOL 1 -2.337 14.277 -6.192 0.000000 h4 -ATOM 40 H12 MOL 1 -0.618 10.567 -7.561 0.000000 h4 -ATOM 41 H13 MOL 1 1.079 14.864 -6.820 0.000000 h1 -ATOM 42 H14 MOL 1 1.026 14.259 -5.150 0.000000 h1 -ATOM 43 H15 MOL 1 -0.197 15.424 -5.716 0.000000 h1 -ATOM 44 H16 MOL 1 -3.895 13.466 -10.671 0.000000 h4 -ATOM 45 H17 MOL 1 -4.695 16.266 -13.620 0.000000 h5 -ATOM 46 H18 MOL 1 -3.268 16.392 -10.846 0.000000 h1 -ATOM 47 H19 MOL 1 -2.607 16.448 -12.404 0.000000 h1 -ATOM 48 H20 MOL 1 -2.036 15.157 -11.369 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 11 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 29 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 30 1 C3 H2 -BOND 9 4 31 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 32 1 N2 H4 -BOND 17 10 12 1 C8 C10 -BOND 18 10 33 1 C8 H5 -BOND 19 10 34 1 C8 H6 -BOND 20 11 24 8 C9 C20 -BOND 21 11 27 7 C9 N6 -BOND 22 12 13 7 C10 C11 -BOND 23 12 17 8 C10 C15 -BOND 24 13 14 8 C11 C12 -BOND 25 13 35 1 C11 H7 -BOND 26 14 15 7 C12 C13 -BOND 27 14 36 1 C12 H8 -BOND 28 15 16 8 C13 C14 -BOND 29 15 18 1 C13 C16 -BOND 30 16 17 7 C14 C15 -BOND 31 16 37 1 C14 H9 -BOND 32 17 38 1 C15 H10 -BOND 33 18 19 8 C16 C17 -BOND 34 18 22 7 C16 C18 -BOND 35 19 20 7 C17 N3 -BOND 36 19 39 1 C17 H11 -BOND 37 20 21 7 N3 N4 -BOND 38 20 23 1 N3 C19 -BOND 39 21 22 8 N4 C18 -BOND 40 22 40 1 C18 H12 -BOND 41 23 41 1 C19 H13 -BOND 42 23 42 1 C19 H14 -BOND 43 23 43 1 C19 H15 -BOND 44 24 25 7 C20 N5 -BOND 45 24 44 1 C20 H16 -BOND 46 25 26 7 N5 C21 -BOND 47 25 28 1 N5 C22 -BOND 48 26 27 8 C21 N6 -BOND 49 26 45 1 C21 H17 -BOND 50 28 46 1 C22 H18 -BOND 51 28 47 1 C22 H19 -BOND 52 28 48 1 C22 H20 diff --git a/atm/cdk8/002_ffengine/forcefield/21/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/21/ligand.stxff deleted file mode 100644 index b77f68f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/ligand.stxff +++ /dev/null @@ -1,156 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h5 LJ12_6 1.008 2.4473 0.0161 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc nc harmonic 1.369 369.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd h5 harmonic 1.082 403.70 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc nc harmonic 120.590 84.900 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc nc cd harmonic 105.490 73.900 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm cd cc nc harmonic 111.650 91.100 gaff nan nan -angleterm cd na cd harmonic 109.900 70.500 gaff nan nan -angleterm na cd nc harmonic 112.220 115.500 gaff nan nan -angleterm h5 cd na harmonic 121.550 61.200 gaff nan nan -angleterm h5 cd nc harmonic 125.520 62.500 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nc cd na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h5 cd na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h5 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h5 cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca cd cc nc amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan -improperterm c3 cd na cd amber 1.1 gaff nan nan -improperterm h5 na cd nc amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/21/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/21/vacuum.frcmod deleted file mode 100644 index fe474f8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/vacuum.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of LZRZCEHXAQZTIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 12.011 -bl 14.007 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 308.200 1.456 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 416.100 1.373 -ao-bl 369.100 1.369 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 354.500 1.380 -bh-ck 403.900 1.082 -bj-bk 354.500 1.380 -bj-bm 262.900 1.463 -bk-bl 450.700 1.317 -bk-cm 403.700 1.082 -bm-cn 375.900 1.097 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 69.800 113.510 -aa-ao-bl 84.900 120.590 -ab-aa-ae 68.800 120.020 -ab-aa-ao 67.100 120.790 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 67.100 120.790 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 92.700 106.990 -ao-bh-ck 47.800 128.480 -ao-bl-bk 73.900 105.490 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bl 91.100 111.650 -bh-bj-bk 70.500 109.900 -bh-bj-bm 63.700 126.460 -bj-bh-ck 61.500 120.530 -bj-bk-bl 115.500 112.220 -bj-bk-cm 61.200 121.550 -bj-bm-cn 61.500 108.780 -bj-bm-ct 61.500 108.780 -bj-bm-cw 61.500 108.780 -bk-bj-bm 63.700 126.460 -bl-bk-cm 62.500 125.520 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -cn-bm-ct 38.800 108.460 -cn-bm-cw 38.800 108.460 -ct-bm-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-bh-ao-bl 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 -ao-bj-bh-ck 1.100000 180.000 2.0 -bh-bk-bj-bm 1.100000 180.000 2.0 -bj-bl-bk-cm 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.79919 0.20420 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.42350 0.01610 -cm 1.37350 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/21/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/21/vacuum.mol2 deleted file mode 100644 index 3ad5b31..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/vacuum.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.334 -12.043 aa 1 LIG 0.100969 - 2 C2 -6.486 11.784 -10.770 ab 1 LIG -0.257181 - 3 C3 -7.747 10.564 -13.043 ad 1 LIG -0.208430 - 4 C4 -7.017 11.750 -13.146 ae 1 LIG -0.188033 - 5 C5 -7.830 10.008 -11.760 af 1 LIG 0.065826 - 6 C6 -7.226 10.615 -10.616 ah 1 LIG 0.054038 - 7 C7 -7.601 9.752 -9.514 ai 1 LIG 0.095230 - 8 N1 -8.284 8.742 -9.983 aj 1 LIG -0.432779 - 9 N2 -8.432 8.873 -11.293 ak 1 LIG -0.027605 - 10 C8 -7.327 9.894 -8.023 an 1 LIG 0.033676 - 11 C9 -5.559 13.528 -12.227 ao 1 LIG 0.208234 - 12 C10 -5.962 10.491 -7.733 ap 1 LIG 0.094158 - 13 C11 -5.858 11.764 -7.165 aq 1 LIG -0.193089 - 14 C12 -4.604 12.314 -6.919 av 1 LIG -0.195047 - 15 C13 -3.448 11.595 -7.236 aw 1 LIG 0.103316 - 16 C14 -3.561 10.318 -7.796 ax 1 LIG -0.195047 - 17 C15 -4.811 9.768 -8.044 ay 1 LIG -0.193089 - 18 C16 -2.100 12.172 -6.978 az 1 LIG 0.034896 - 19 C17 -1.749 13.428 -6.490 bb 1 LIG -0.192589 - 20 N3 -0.414 13.460 -6.433 bc 1 LIG 0.223382 - 21 N4 0.174 12.366 -6.814 bd 1 LIG -0.443398 - 22 C18 -0.809 11.563 -7.180 bf 1 LIG -0.016810 - 23 C19 0.418 14.573 -6.000 bg 1 LIG -0.204088 - 24 C20 -4.428 13.905 -11.513 bh 1 LIG -0.198234 - 25 N5 -4.009 15.029 -12.068 bj 1 LIG 0.040139 - 26 C21 -4.845 15.345 -13.053 bk 1 LIG 0.041755 - 27 N6 -5.782 14.446 -13.208 bl 1 LIG -0.504560 - 28 C22 -2.900 15.780 -11.643 bm 1 LIG -0.188096 - 29 H1 -6.003 12.257 -9.930 bn 1 LIG 0.141395 - 30 H2 -8.209 10.109 -13.904 bo 1 LIG 0.133780 - 31 H3 -6.911 12.213 -14.120 bp 1 LIG 0.162415 - 32 H4 -8.950 8.181 -11.816 bq 1 LIG 0.278743 - 33 H5 -7.415 8.930 -7.515 bs 1 LIG 0.037645 - 34 H6 -8.090 10.535 -7.577 bt 1 LIG 0.037645 - 35 H7 -6.749 12.322 -6.924 bu 1 LIG 0.138563 - 36 H8 -4.524 13.298 -6.481 bv 1 LIG 0.134773 - 37 H9 -2.670 9.753 -8.040 bw 1 LIG 0.134773 - 38 H10 -4.894 8.784 -8.482 bx 1 LIG 0.138563 - 39 H11 -2.337 14.277 -6.192 by 1 LIG 0.151267 - 40 H12 -0.618 10.567 -7.561 bz 1 LIG 0.143569 - 41 H13 1.079 14.864 -6.820 cb 1 LIG 0.105200 - 42 H14 1.026 14.259 -5.150 ci 1 LIG 0.105200 - 43 H15 -0.197 15.424 -5.716 cj 1 LIG 0.105200 - 44 H16 -3.895 13.466 -10.671 ck 1 LIG 0.145968 - 45 H17 -4.695 16.266 -13.620 cm 1 LIG 0.154570 - 46 H18 -3.268 16.392 -10.846 cn 1 LIG 0.097728 - 47 H19 -2.607 16.448 -12.404 ct 1 LIG 0.097728 - 48 H20 -2.036 15.157 -11.369 cw 1 LIG 0.097728 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 2 - 21 11 27 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 44 1 - 46 25 26 1 - 47 25 28 1 - 48 26 27 2 - 49 26 45 1 - 50 28 46 1 - 51 28 47 1 - 52 28 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/21/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/21/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/21/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/21/vacuum_gaff.frcmod deleted file mode 100644 index fe474f8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/vacuum_gaff.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of LZRZCEHXAQZTIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 12.011 -bl 14.007 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 308.200 1.456 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 416.100 1.373 -ao-bl 369.100 1.369 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 354.500 1.380 -bh-ck 403.900 1.082 -bj-bk 354.500 1.380 -bj-bm 262.900 1.463 -bk-bl 450.700 1.317 -bk-cm 403.700 1.082 -bm-cn 375.900 1.097 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 69.800 113.510 -aa-ao-bl 84.900 120.590 -ab-aa-ae 68.800 120.020 -ab-aa-ao 67.100 120.790 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 67.100 120.790 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 92.700 106.990 -ao-bh-ck 47.800 128.480 -ao-bl-bk 73.900 105.490 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bl 91.100 111.650 -bh-bj-bk 70.500 109.900 -bh-bj-bm 63.700 126.460 -bj-bh-ck 61.500 120.530 -bj-bk-bl 115.500 112.220 -bj-bk-cm 61.200 121.550 -bj-bm-cn 61.500 108.780 -bj-bm-ct 61.500 108.780 -bj-bm-cw 61.500 108.780 -bk-bj-bm 63.700 126.460 -bl-bk-cm 62.500 125.520 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -cn-bm-ct 38.800 108.460 -cn-bm-cw 38.800 108.460 -ct-bm-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-bh-ao-bl 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 -ao-bj-bh-ck 1.100000 180.000 2.0 -bh-bk-bj-bm 1.100000 180.000 2.0 -bj-bl-bk-cm 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.79919 0.20420 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.42350 0.01610 -cm 1.37350 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/21/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/21/vacuum_stxat.mol2 deleted file mode 100644 index 5cb7477..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/vacuum_stxat.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.334 -12.043 ca 1 LIG 0.100969 - 2 C2 -6.486 11.784 -10.770 ca 1 LIG -0.257181 - 3 C3 -7.747 10.564 -13.043 ca 1 LIG -0.208430 - 4 C4 -7.017 11.750 -13.146 ca 1 LIG -0.188033 - 5 C5 -7.830 10.008 -11.760 ca 1 LIG 0.065826 - 6 C6 -7.226 10.615 -10.616 ca 1 LIG 0.054038 - 7 C7 -7.601 9.752 -9.514 cc 1 LIG 0.095230 - 8 N1 -8.284 8.742 -9.983 nd 1 LIG -0.432779 - 9 N2 -8.432 8.873 -11.293 na 1 LIG -0.027605 - 10 C8 -7.327 9.894 -8.023 c3 1 LIG 0.033676 - 11 C9 -5.559 13.528 -12.227 cc 1 LIG 0.208234 - 12 C10 -5.962 10.491 -7.733 ca 1 LIG 0.094158 - 13 C11 -5.858 11.764 -7.165 ca 1 LIG -0.193089 - 14 C12 -4.604 12.314 -6.919 ca 1 LIG -0.195047 - 15 C13 -3.448 11.595 -7.236 ca 1 LIG 0.103316 - 16 C14 -3.561 10.318 -7.796 ca 1 LIG -0.195047 - 17 C15 -4.811 9.768 -8.044 ca 1 LIG -0.193089 - 18 C16 -2.100 12.172 -6.978 cc 1 LIG 0.034896 - 19 C17 -1.749 13.428 -6.490 cd 1 LIG -0.192589 - 20 N3 -0.414 13.460 -6.433 na 1 LIG 0.223382 - 21 N4 0.174 12.366 -6.814 nd 1 LIG -0.443398 - 22 C18 -0.809 11.563 -7.180 cc 1 LIG -0.016810 - 23 C19 0.418 14.573 -6.000 c3 1 LIG -0.204088 - 24 C20 -4.428 13.905 -11.513 cd 1 LIG -0.198234 - 25 N5 -4.009 15.029 -12.068 na 1 LIG 0.040139 - 26 C21 -4.845 15.345 -13.053 cd 1 LIG 0.041755 - 27 N6 -5.782 14.446 -13.208 nc 1 LIG -0.504560 - 28 C22 -2.900 15.780 -11.643 c3 1 LIG -0.188096 - 29 H1 -6.003 12.257 -9.930 ha 1 LIG 0.141395 - 30 H2 -8.209 10.109 -13.904 ha 1 LIG 0.133780 - 31 H3 -6.911 12.213 -14.120 ha 1 LIG 0.162415 - 32 H4 -8.950 8.181 -11.816 hn 1 LIG 0.278743 - 33 H5 -7.415 8.930 -7.515 hc 1 LIG 0.037645 - 34 H6 -8.090 10.535 -7.577 hc 1 LIG 0.037645 - 35 H7 -6.749 12.322 -6.924 ha 1 LIG 0.138563 - 36 H8 -4.524 13.298 -6.481 ha 1 LIG 0.134773 - 37 H9 -2.670 9.753 -8.040 ha 1 LIG 0.134773 - 38 H10 -4.894 8.784 -8.482 ha 1 LIG 0.138563 - 39 H11 -2.337 14.277 -6.192 h4 1 LIG 0.151267 - 40 H12 -0.618 10.567 -7.561 h4 1 LIG 0.143569 - 41 H13 1.079 14.864 -6.820 h1 1 LIG 0.105200 - 42 H14 1.026 14.259 -5.150 h1 1 LIG 0.105200 - 43 H15 -0.197 15.424 -5.716 h1 1 LIG 0.105200 - 44 H16 -3.895 13.466 -10.671 h4 1 LIG 0.145968 - 45 H17 -4.695 16.266 -13.620 h5 1 LIG 0.154570 - 46 H18 -3.268 16.392 -10.846 h1 1 LIG 0.097728 - 47 H19 -2.607 16.448 -12.404 h1 1 LIG 0.097728 - 48 H20 -2.036 15.157 -11.369 h1 1 LIG 0.097728 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 2 - 21 11 27 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 44 1 - 46 25 26 1 - 47 25 28 1 - 48 26 27 2 - 49 26 45 1 - 50 28 46 1 - 51 28 47 1 - 52 28 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/21/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/21/vacuum_sybyl.mol2 deleted file mode 100644 index d244d19..0000000 --- a/atm/cdk8/002_ffengine/forcefield/21/vacuum_sybyl.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.334 -12.043 C.aa 1 LIG 0.100969 - 2 C2 -6.486 11.784 -10.770 C.ab 1 LIG -0.257181 - 3 C3 -7.747 10.564 -13.043 C.ad 1 LIG -0.208430 - 4 C4 -7.017 11.750 -13.146 C.ae 1 LIG -0.188033 - 5 C5 -7.830 10.008 -11.760 C.af 1 LIG 0.065826 - 6 C6 -7.226 10.615 -10.616 C.ah 1 LIG 0.054038 - 7 C7 -7.601 9.752 -9.514 C.ai 1 LIG 0.095230 - 8 N1 -8.284 8.742 -9.983 N.aj 1 LIG -0.432779 - 9 N2 -8.432 8.873 -11.293 N.ak 1 LIG -0.027605 - 10 C8 -7.327 9.894 -8.023 C.an 1 LIG 0.033676 - 11 C9 -5.559 13.528 -12.227 C.ao 1 LIG 0.208234 - 12 C10 -5.962 10.491 -7.733 C.ap 1 LIG 0.094158 - 13 C11 -5.858 11.764 -7.165 C.aq 1 LIG -0.193089 - 14 C12 -4.604 12.314 -6.919 C.av 1 LIG -0.195047 - 15 C13 -3.448 11.595 -7.236 C.aw 1 LIG 0.103316 - 16 C14 -3.561 10.318 -7.796 C.ax 1 LIG -0.195047 - 17 C15 -4.811 9.768 -8.044 C.ay 1 LIG -0.193089 - 18 C16 -2.100 12.172 -6.978 C.az 1 LIG 0.034896 - 19 C17 -1.749 13.428 -6.490 C.bb 1 LIG -0.192589 - 20 N3 -0.414 13.460 -6.433 N.bc 1 LIG 0.223382 - 21 N4 0.174 12.366 -6.814 N.bd 1 LIG -0.443398 - 22 C18 -0.809 11.563 -7.180 C.bf 1 LIG -0.016810 - 23 C19 0.418 14.573 -6.000 C.bg 1 LIG -0.204088 - 24 C20 -4.428 13.905 -11.513 C.bh 1 LIG -0.198234 - 25 N5 -4.009 15.029 -12.068 N.bj 1 LIG 0.040139 - 26 C21 -4.845 15.345 -13.053 C.bk 1 LIG 0.041755 - 27 N6 -5.782 14.446 -13.208 N.bl 1 LIG -0.504560 - 28 C22 -2.900 15.780 -11.643 C.bm 1 LIG -0.188096 - 29 H1 -6.003 12.257 -9.930 H.bn 1 LIG 0.141395 - 30 H2 -8.209 10.109 -13.904 H.bo 1 LIG 0.133780 - 31 H3 -6.911 12.213 -14.120 H.bp 1 LIG 0.162415 - 32 H4 -8.950 8.181 -11.816 H.bq 1 LIG 0.278743 - 33 H5 -7.415 8.930 -7.515 H.bs 1 LIG 0.037645 - 34 H6 -8.090 10.535 -7.577 H.bt 1 LIG 0.037645 - 35 H7 -6.749 12.322 -6.924 H.bu 1 LIG 0.138563 - 36 H8 -4.524 13.298 -6.481 H.bv 1 LIG 0.134773 - 37 H9 -2.670 9.753 -8.040 H.bw 1 LIG 0.134773 - 38 H10 -4.894 8.784 -8.482 H.bx 1 LIG 0.138563 - 39 H11 -2.337 14.277 -6.192 H.by 1 LIG 0.151267 - 40 H12 -0.618 10.567 -7.561 H.bz 1 LIG 0.143569 - 41 H13 1.079 14.864 -6.820 H.cb 1 LIG 0.105200 - 42 H14 1.026 14.259 -5.150 H.ci 1 LIG 0.105200 - 43 H15 -0.197 15.424 -5.716 H.cj 1 LIG 0.105200 - 44 H16 -3.895 13.466 -10.671 H.ck 1 LIG 0.145968 - 45 H17 -4.695 16.266 -13.620 H.cm 1 LIG 0.154570 - 46 H18 -3.268 16.392 -10.846 H.cn 1 LIG 0.097728 - 47 H19 -2.607 16.448 -12.404 H.ct 1 LIG 0.097728 - 48 H20 -2.036 15.157 -11.369 H.cw 1 LIG 0.097728 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 2 - 21 11 27 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 44 1 - 46 25 26 1 - 47 25 28 1 - 48 26 27 2 - 49 26 45 1 - 50 28 46 1 - 51 28 47 1 - 52 28 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/22/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/22/L1.frcmod deleted file mode 100644 index b818025..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/L1.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of BGVLCUOYRCTJCU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 14.007 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 308.200 1.456 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 354.500 1.380 -ao-bl 450.700 1.317 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 354.500 1.380 -bh-bm 262.900 1.463 -bj-bk 416.100 1.373 -bj-ck 403.900 1.082 -bk-bl 369.100 1.369 -bk-cm 403.900 1.082 -bm-cn 375.900 1.097 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 83.600 123.450 -aa-ao-bl 85.300 123.240 -ab-aa-ae 68.800 120.020 -ab-aa-ao 67.100 120.790 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 67.100 120.790 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 70.500 109.900 -ao-bh-bm 63.700 126.460 -ao-bl-bk 73.900 105.490 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bl 115.500 112.220 -bh-bj-bk 92.700 106.990 -bh-bj-ck 61.500 120.530 -bh-bm-cn 61.500 108.780 -bh-bm-ct 61.500 108.780 -bh-bm-cw 61.500 108.780 -bj-bh-bm 63.700 126.460 -bj-bk-bl 91.100 111.650 -bj-bk-cm 47.800 128.480 -bk-bj-ck 47.800 128.480 -bl-bk-cm 61.700 121.140 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -cn-bm-ct 38.800 108.460 -cn-bm-cw 38.800 108.460 -ct-bm-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-bh-ao-bl 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 -ao-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-ck 1.100000 180.000 2.0 -bj-bl-bk-cm 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.79919 0.20420 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/22/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/22/L1.mol2 deleted file mode 100644 index 903f0f4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/L1.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -L1 -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.394 12.331 -11.984 aa 1 L1 0.096769 - 2 C2 -6.545 11.762 -10.722 ab 1 L1 -0.238782 - 3 C3 -7.739 10.532 -13.049 ad 1 L1 -0.207865 - 4 C4 -6.989 11.742 -13.122 ae 1 L1 -0.196591 - 5 C5 -7.845 9.976 -11.783 af 1 L1 0.067017 - 6 C6 -7.276 10.570 -10.614 ah 1 L1 0.056791 - 7 C7 -7.640 9.711 -9.525 ai 1 L1 0.099967 - 8 N1 -8.307 8.685 -10.013 aj 1 L1 -0.425310 - 9 N2 -8.454 8.825 -11.316 ak 1 L1 -0.027794 - 10 C8 -7.347 9.868 -8.045 an 1 L1 0.033842 - 11 C9 -5.557 13.609 -12.174 ao 1 L1 0.227295 - 12 C10 -5.969 10.480 -7.744 ap 1 L1 0.091403 - 13 C11 -5.862 11.750 -7.162 aq 1 L1 -0.195135 - 14 C12 -4.600 12.299 -6.907 av 1 L1 -0.194005 - 15 C13 -3.450 11.583 -7.229 aw 1 L1 0.106741 - 16 C14 -3.555 10.309 -7.803 ax 1 L1 -0.194005 - 17 C15 -4.821 9.767 -8.055 ay 1 L1 -0.195135 - 18 C16 -2.096 12.166 -6.965 az 1 L1 0.035853 - 19 C17 -1.738 13.413 -6.468 bb 1 L1 -0.192978 - 20 N3 -0.407 13.450 -6.413 bc 1 L1 0.225038 - 21 N4 0.181 12.357 -6.817 bd 1 L1 -0.439209 - 22 C18 -0.799 11.548 -7.187 bf 1 L1 -0.015577 - 23 C19 0.428 14.555 -5.966 bg 1 L1 -0.203210 - 24 N5 -4.771 14.211 -11.203 bh 1 L1 0.012057 - 25 C20 -4.206 15.285 -11.786 bj 1 L1 -0.159284 - 26 C21 -4.688 15.327 -13.100 bk 1 L1 0.014325 - 27 N6 -5.503 14.277 -13.310 bl 1 L1 -0.507558 - 28 C22 -4.536 13.823 -9.799 bm 1 L1 -0.184914 - 29 H1 -6.122 12.169 -9.864 bn 1 L1 0.162386 - 30 H2 -8.166 10.092 -13.937 bo 1 L1 0.134332 - 31 H3 -6.869 12.208 -14.081 bp 1 L1 0.140906 - 32 H4 -8.953 8.122 -11.866 bq 1 L1 0.280135 - 33 H5 -7.431 8.917 -7.516 bs 1 L1 0.035273 - 34 H6 -8.094 10.533 -7.601 bt 1 L1 0.035273 - 35 H7 -6.751 12.313 -6.915 bu 1 L1 0.137124 - 36 H8 -4.519 13.280 -6.458 bv 1 L1 0.136997 - 37 H9 -2.673 9.753 -8.047 bw 1 L1 0.136997 - 38 H10 -4.892 8.784 -8.503 bx 1 L1 0.137124 - 39 H11 -2.332 14.265 -6.160 by 1 L1 0.149271 - 40 H12 -0.615 10.572 -7.581 bz 1 L1 0.145122 - 41 H13 1.043 14.227 -5.133 cb 1 L1 0.104119 - 42 H14 -0.188 15.401 -5.657 ci 1 L1 0.104119 - 43 H15 1.079 14.865 -6.782 cj 1 L1 0.104119 - 44 H16 -3.538 15.934 -11.248 ck 1 L1 0.139577 - 45 H17 -4.439 16.056 -13.857 cm 1 L1 0.139483 - 46 H18 -4.052 14.659 -9.291 cn 1 L1 0.095966 - 47 H19 -3.844 12.969 -9.755 ct 1 L1 0.095966 - 48 H20 -5.421 13.799 -9.188 cw 1 L1 0.095966 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 1 - 21 11 27 2 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 28 1 - 46 25 26 2 - 47 25 44 1 - 48 26 27 1 - 49 26 45 1 - 50 28 46 1 - 51 28 47 1 - 52 28 48 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/22/leaprc_header b/atm/cdk8/002_ffengine/forcefield/22/leaprc_header deleted file mode 100644 index 157f85e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/leaprc_header +++ /dev/null @@ -1,51 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp3" } - { "bh" "N" "sp3" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "N" "sp2" } - { "bm" "C" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/22/ligand.ac b/atm/cdk8/002_ffengine/forcefield/22/ligand.ac deleted file mode 100644 index 3b1628d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/ligand.ac +++ /dev/null @@ -1,102 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H20 C22 N6 -ATOM 1 C1 MOL 1 -6.394 12.331 -11.984 0.000000 ca -ATOM 2 C2 MOL 1 -6.545 11.762 -10.722 0.000000 ca -ATOM 3 C3 MOL 1 -7.739 10.532 -13.049 0.000000 ca -ATOM 4 C4 MOL 1 -6.989 11.742 -13.122 0.000000 ca -ATOM 5 C5 MOL 1 -7.845 9.976 -11.783 0.000000 ca -ATOM 6 C6 MOL 1 -7.276 10.570 -10.614 0.000000 ca -ATOM 7 C7 MOL 1 -7.640 9.711 -9.525 0.000000 cc -ATOM 8 N1 MOL 1 -8.307 8.685 -10.013 0.000000 nd -ATOM 9 N2 MOL 1 -8.454 8.825 -11.316 0.000000 na -ATOM 10 C8 MOL 1 -7.347 9.868 -8.045 0.000000 c3 -ATOM 11 C9 MOL 1 -5.557 13.609 -12.174 0.000000 cc -ATOM 12 C10 MOL 1 -5.969 10.480 -7.744 0.000000 ca -ATOM 13 C11 MOL 1 -5.862 11.750 -7.162 0.000000 ca -ATOM 14 C12 MOL 1 -4.600 12.299 -6.907 0.000000 ca -ATOM 15 C13 MOL 1 -3.450 11.583 -7.229 0.000000 ca -ATOM 16 C14 MOL 1 -3.555 10.309 -7.803 0.000000 ca -ATOM 17 C15 MOL 1 -4.821 9.767 -8.055 0.000000 ca -ATOM 18 C16 MOL 1 -2.096 12.166 -6.965 0.000000 cc -ATOM 19 C17 MOL 1 -1.738 13.413 -6.468 0.000000 cd -ATOM 20 N3 MOL 1 -0.407 13.450 -6.413 0.000000 na -ATOM 21 N4 MOL 1 0.181 12.357 -6.817 0.000000 nd -ATOM 22 C18 MOL 1 -0.799 11.548 -7.187 0.000000 cc -ATOM 23 C19 MOL 1 0.428 14.555 -5.966 0.000000 c3 -ATOM 24 N5 MOL 1 -4.771 14.211 -11.203 0.000000 na -ATOM 25 C20 MOL 1 -4.206 15.285 -11.786 0.000000 cc -ATOM 26 C21 MOL 1 -4.688 15.327 -13.100 0.000000 cd -ATOM 27 N6 MOL 1 -5.503 14.277 -13.310 0.000000 nd -ATOM 28 C22 MOL 1 -4.536 13.823 -9.799 0.000000 c3 -ATOM 29 H1 MOL 1 -6.122 12.169 -9.864 0.000000 ha -ATOM 30 H2 MOL 1 -8.166 10.092 -13.937 0.000000 ha -ATOM 31 H3 MOL 1 -6.869 12.208 -14.081 0.000000 ha -ATOM 32 H4 MOL 1 -8.953 8.122 -11.866 0.000000 hn -ATOM 33 H5 MOL 1 -7.431 8.917 -7.516 0.000000 hc -ATOM 34 H6 MOL 1 -8.094 10.533 -7.601 0.000000 hc -ATOM 35 H7 MOL 1 -6.751 12.313 -6.915 0.000000 ha -ATOM 36 H8 MOL 1 -4.519 13.280 -6.458 0.000000 ha -ATOM 37 H9 MOL 1 -2.673 9.753 -8.047 0.000000 ha -ATOM 38 H10 MOL 1 -4.892 8.784 -8.503 0.000000 ha -ATOM 39 H11 MOL 1 -2.332 14.265 -6.160 0.000000 h4 -ATOM 40 H12 MOL 1 -0.615 10.572 -7.581 0.000000 h4 -ATOM 41 H13 MOL 1 1.043 14.227 -5.133 0.000000 h1 -ATOM 42 H14 MOL 1 -0.188 15.401 -5.657 0.000000 h1 -ATOM 43 H15 MOL 1 1.079 14.865 -6.782 0.000000 h1 -ATOM 44 H16 MOL 1 -3.538 15.934 -11.248 0.000000 h4 -ATOM 45 H17 MOL 1 -4.439 16.056 -13.857 0.000000 h4 -ATOM 46 H18 MOL 1 -4.052 14.659 -9.291 0.000000 h1 -ATOM 47 H19 MOL 1 -3.844 12.969 -9.755 0.000000 h1 -ATOM 48 H20 MOL 1 -5.421 13.799 -9.188 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 11 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 29 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 30 1 C3 H2 -BOND 9 4 31 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 32 1 N2 H4 -BOND 17 10 12 1 C8 C10 -BOND 18 10 33 1 C8 H5 -BOND 19 10 34 1 C8 H6 -BOND 20 11 24 7 C9 N5 -BOND 21 11 27 8 C9 N6 -BOND 22 12 13 7 C10 C11 -BOND 23 12 17 8 C10 C15 -BOND 24 13 14 8 C11 C12 -BOND 25 13 35 1 C11 H7 -BOND 26 14 15 7 C12 C13 -BOND 27 14 36 1 C12 H8 -BOND 28 15 16 8 C13 C14 -BOND 29 15 18 1 C13 C16 -BOND 30 16 17 7 C14 C15 -BOND 31 16 37 1 C14 H9 -BOND 32 17 38 1 C15 H10 -BOND 33 18 19 8 C16 C17 -BOND 34 18 22 7 C16 C18 -BOND 35 19 20 7 C17 N3 -BOND 36 19 39 1 C17 H11 -BOND 37 20 21 7 N3 N4 -BOND 38 20 23 1 N3 C19 -BOND 39 21 22 8 N4 C18 -BOND 40 22 40 1 C18 H12 -BOND 41 23 41 1 C19 H13 -BOND 42 23 42 1 C19 H14 -BOND 43 23 43 1 C19 H15 -BOND 44 24 25 7 N5 C20 -BOND 45 24 28 1 N5 C22 -BOND 46 25 26 8 C20 C21 -BOND 47 25 44 1 C20 H16 -BOND 48 26 27 7 C21 N6 -BOND 49 26 45 1 C21 H17 -BOND 50 28 46 1 C22 H18 -BOND 51 28 47 1 C22 H19 -BOND 52 28 48 1 C22 H20 diff --git a/atm/cdk8/002_ffengine/forcefield/22/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/22/ligand.stxff deleted file mode 100644 index 8b2ef82..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/ligand.stxff +++ /dev/null @@ -1,162 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca cc na harmonic 123.450 83.600 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm c3 na cc harmonic 126.460 63.700 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc na amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cc amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca na cc nd amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan -improperterm c3 cc na cc amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/22/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/22/vacuum.frcmod deleted file mode 100644 index b818025..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/vacuum.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of BGVLCUOYRCTJCU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 14.007 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 308.200 1.456 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 354.500 1.380 -ao-bl 450.700 1.317 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 354.500 1.380 -bh-bm 262.900 1.463 -bj-bk 416.100 1.373 -bj-ck 403.900 1.082 -bk-bl 369.100 1.369 -bk-cm 403.900 1.082 -bm-cn 375.900 1.097 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 83.600 123.450 -aa-ao-bl 85.300 123.240 -ab-aa-ae 68.800 120.020 -ab-aa-ao 67.100 120.790 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 67.100 120.790 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 70.500 109.900 -ao-bh-bm 63.700 126.460 -ao-bl-bk 73.900 105.490 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bl 115.500 112.220 -bh-bj-bk 92.700 106.990 -bh-bj-ck 61.500 120.530 -bh-bm-cn 61.500 108.780 -bh-bm-ct 61.500 108.780 -bh-bm-cw 61.500 108.780 -bj-bh-bm 63.700 126.460 -bj-bk-bl 91.100 111.650 -bj-bk-cm 47.800 128.480 -bk-bj-ck 47.800 128.480 -bl-bk-cm 61.700 121.140 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -cn-bm-ct 38.800 108.460 -cn-bm-cw 38.800 108.460 -ct-bm-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-bh-ao-bl 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 -ao-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-ck 1.100000 180.000 2.0 -bj-bl-bk-cm 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.79919 0.20420 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/22/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/22/vacuum.mol2 deleted file mode 100644 index 38daff2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/vacuum.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.394 12.331 -11.984 aa 1 LIG 0.096769 - 2 C2 -6.545 11.762 -10.722 ab 1 LIG -0.238782 - 3 C3 -7.739 10.532 -13.049 ad 1 LIG -0.207865 - 4 C4 -6.989 11.742 -13.122 ae 1 LIG -0.196591 - 5 C5 -7.845 9.976 -11.783 af 1 LIG 0.067017 - 6 C6 -7.276 10.570 -10.614 ah 1 LIG 0.056791 - 7 C7 -7.640 9.711 -9.525 ai 1 LIG 0.099967 - 8 N1 -8.307 8.685 -10.013 aj 1 LIG -0.425310 - 9 N2 -8.454 8.825 -11.316 ak 1 LIG -0.027794 - 10 C8 -7.347 9.868 -8.045 an 1 LIG 0.033842 - 11 C9 -5.557 13.609 -12.174 ao 1 LIG 0.227295 - 12 C10 -5.969 10.480 -7.744 ap 1 LIG 0.091403 - 13 C11 -5.862 11.750 -7.162 aq 1 LIG -0.195135 - 14 C12 -4.600 12.299 -6.907 av 1 LIG -0.194005 - 15 C13 -3.450 11.583 -7.229 aw 1 LIG 0.106741 - 16 C14 -3.555 10.309 -7.803 ax 1 LIG -0.194005 - 17 C15 -4.821 9.767 -8.055 ay 1 LIG -0.195135 - 18 C16 -2.096 12.166 -6.965 az 1 LIG 0.035853 - 19 C17 -1.738 13.413 -6.468 bb 1 LIG -0.192978 - 20 N3 -0.407 13.450 -6.413 bc 1 LIG 0.225038 - 21 N4 0.181 12.357 -6.817 bd 1 LIG -0.439209 - 22 C18 -0.799 11.548 -7.187 bf 1 LIG -0.015577 - 23 C19 0.428 14.555 -5.966 bg 1 LIG -0.203210 - 24 N5 -4.771 14.211 -11.203 bh 1 LIG 0.012057 - 25 C20 -4.206 15.285 -11.786 bj 1 LIG -0.159284 - 26 C21 -4.688 15.327 -13.100 bk 1 LIG 0.014325 - 27 N6 -5.503 14.277 -13.310 bl 1 LIG -0.507558 - 28 C22 -4.536 13.823 -9.799 bm 1 LIG -0.184914 - 29 H1 -6.122 12.169 -9.864 bn 1 LIG 0.162386 - 30 H2 -8.166 10.092 -13.937 bo 1 LIG 0.134332 - 31 H3 -6.869 12.208 -14.081 bp 1 LIG 0.140906 - 32 H4 -8.953 8.122 -11.866 bq 1 LIG 0.280135 - 33 H5 -7.431 8.917 -7.516 bs 1 LIG 0.035273 - 34 H6 -8.094 10.533 -7.601 bt 1 LIG 0.035273 - 35 H7 -6.751 12.313 -6.915 bu 1 LIG 0.137124 - 36 H8 -4.519 13.280 -6.458 bv 1 LIG 0.136997 - 37 H9 -2.673 9.753 -8.047 bw 1 LIG 0.136997 - 38 H10 -4.892 8.784 -8.503 bx 1 LIG 0.137124 - 39 H11 -2.332 14.265 -6.160 by 1 LIG 0.149271 - 40 H12 -0.615 10.572 -7.581 bz 1 LIG 0.145122 - 41 H13 1.043 14.227 -5.133 cb 1 LIG 0.104119 - 42 H14 -0.188 15.401 -5.657 ci 1 LIG 0.104119 - 43 H15 1.079 14.865 -6.782 cj 1 LIG 0.104119 - 44 H16 -3.538 15.934 -11.248 ck 1 LIG 0.139577 - 45 H17 -4.439 16.056 -13.857 cm 1 LIG 0.139483 - 46 H18 -4.052 14.659 -9.291 cn 1 LIG 0.095966 - 47 H19 -3.844 12.969 -9.755 ct 1 LIG 0.095966 - 48 H20 -5.421 13.799 -9.188 cw 1 LIG 0.095966 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 1 - 21 11 27 2 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 28 1 - 46 25 26 2 - 47 25 44 1 - 48 26 27 1 - 49 26 45 1 - 50 28 46 1 - 51 28 47 1 - 52 28 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/22/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/22/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/22/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/22/vacuum_gaff.frcmod deleted file mode 100644 index b818025..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/vacuum_gaff.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of BGVLCUOYRCTJCU-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 14.007 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 308.200 1.456 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 354.500 1.380 -ao-bl 450.700 1.317 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 354.500 1.380 -bh-bm 262.900 1.463 -bj-bk 416.100 1.373 -bj-ck 403.900 1.082 -bk-bl 369.100 1.369 -bk-cm 403.900 1.082 -bm-cn 375.900 1.097 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 83.600 123.450 -aa-ao-bl 85.300 123.240 -ab-aa-ae 68.800 120.020 -ab-aa-ao 67.100 120.790 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 67.100 120.790 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 70.500 109.900 -ao-bh-bm 63.700 126.460 -ao-bl-bk 73.900 105.490 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bl 115.500 112.220 -bh-bj-bk 92.700 106.990 -bh-bj-ck 61.500 120.530 -bh-bm-cn 61.500 108.780 -bh-bm-ct 61.500 108.780 -bh-bm-cw 61.500 108.780 -bj-bh-bm 63.700 126.460 -bj-bk-bl 91.100 111.650 -bj-bk-cm 47.800 128.480 -bk-bj-ck 47.800 128.480 -bl-bk-cm 61.700 121.140 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -cn-bm-ct 38.800 108.460 -cn-bm-cw 38.800 108.460 -ct-bm-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-bh-ao-bl 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 -ao-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-ck 1.100000 180.000 2.0 -bj-bl-bk-cm 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.79919 0.20420 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/22/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/22/vacuum_stxat.mol2 deleted file mode 100644 index f3f4767..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/vacuum_stxat.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.394 12.331 -11.984 ca 1 LIG 0.096769 - 2 C2 -6.545 11.762 -10.722 ca 1 LIG -0.238782 - 3 C3 -7.739 10.532 -13.049 ca 1 LIG -0.207865 - 4 C4 -6.989 11.742 -13.122 ca 1 LIG -0.196591 - 5 C5 -7.845 9.976 -11.783 ca 1 LIG 0.067017 - 6 C6 -7.276 10.570 -10.614 ca 1 LIG 0.056791 - 7 C7 -7.640 9.711 -9.525 cc 1 LIG 0.099967 - 8 N1 -8.307 8.685 -10.013 nd 1 LIG -0.425310 - 9 N2 -8.454 8.825 -11.316 na 1 LIG -0.027794 - 10 C8 -7.347 9.868 -8.045 c3 1 LIG 0.033842 - 11 C9 -5.557 13.609 -12.174 cc 1 LIG 0.227295 - 12 C10 -5.969 10.480 -7.744 ca 1 LIG 0.091403 - 13 C11 -5.862 11.750 -7.162 ca 1 LIG -0.195135 - 14 C12 -4.600 12.299 -6.907 ca 1 LIG -0.194005 - 15 C13 -3.450 11.583 -7.229 ca 1 LIG 0.106741 - 16 C14 -3.555 10.309 -7.803 ca 1 LIG -0.194005 - 17 C15 -4.821 9.767 -8.055 ca 1 LIG -0.195135 - 18 C16 -2.096 12.166 -6.965 cc 1 LIG 0.035853 - 19 C17 -1.738 13.413 -6.468 cd 1 LIG -0.192978 - 20 N3 -0.407 13.450 -6.413 na 1 LIG 0.225038 - 21 N4 0.181 12.357 -6.817 nd 1 LIG -0.439209 - 22 C18 -0.799 11.548 -7.187 cc 1 LIG -0.015577 - 23 C19 0.428 14.555 -5.966 c3 1 LIG -0.203210 - 24 N5 -4.771 14.211 -11.203 na 1 LIG 0.012057 - 25 C20 -4.206 15.285 -11.786 cc 1 LIG -0.159284 - 26 C21 -4.688 15.327 -13.100 cd 1 LIG 0.014325 - 27 N6 -5.503 14.277 -13.310 nd 1 LIG -0.507558 - 28 C22 -4.536 13.823 -9.799 c3 1 LIG -0.184914 - 29 H1 -6.122 12.169 -9.864 ha 1 LIG 0.162386 - 30 H2 -8.166 10.092 -13.937 ha 1 LIG 0.134332 - 31 H3 -6.869 12.208 -14.081 ha 1 LIG 0.140906 - 32 H4 -8.953 8.122 -11.866 hn 1 LIG 0.280135 - 33 H5 -7.431 8.917 -7.516 hc 1 LIG 0.035273 - 34 H6 -8.094 10.533 -7.601 hc 1 LIG 0.035273 - 35 H7 -6.751 12.313 -6.915 ha 1 LIG 0.137124 - 36 H8 -4.519 13.280 -6.458 ha 1 LIG 0.136997 - 37 H9 -2.673 9.753 -8.047 ha 1 LIG 0.136997 - 38 H10 -4.892 8.784 -8.503 ha 1 LIG 0.137124 - 39 H11 -2.332 14.265 -6.160 h4 1 LIG 0.149271 - 40 H12 -0.615 10.572 -7.581 h4 1 LIG 0.145122 - 41 H13 1.043 14.227 -5.133 h1 1 LIG 0.104119 - 42 H14 -0.188 15.401 -5.657 h1 1 LIG 0.104119 - 43 H15 1.079 14.865 -6.782 h1 1 LIG 0.104119 - 44 H16 -3.538 15.934 -11.248 h4 1 LIG 0.139577 - 45 H17 -4.439 16.056 -13.857 h4 1 LIG 0.139483 - 46 H18 -4.052 14.659 -9.291 h1 1 LIG 0.095966 - 47 H19 -3.844 12.969 -9.755 h1 1 LIG 0.095966 - 48 H20 -5.421 13.799 -9.188 h1 1 LIG 0.095966 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 1 - 21 11 27 2 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 28 1 - 46 25 26 2 - 47 25 44 1 - 48 26 27 1 - 49 26 45 1 - 50 28 46 1 - 51 28 47 1 - 52 28 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/22/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/22/vacuum_sybyl.mol2 deleted file mode 100644 index 7068664..0000000 --- a/atm/cdk8/002_ffengine/forcefield/22/vacuum_sybyl.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.394 12.331 -11.984 C.aa 1 LIG 0.096769 - 2 C2 -6.545 11.762 -10.722 C.ab 1 LIG -0.238782 - 3 C3 -7.739 10.532 -13.049 C.ad 1 LIG -0.207865 - 4 C4 -6.989 11.742 -13.122 C.ae 1 LIG -0.196591 - 5 C5 -7.845 9.976 -11.783 C.af 1 LIG 0.067017 - 6 C6 -7.276 10.570 -10.614 C.ah 1 LIG 0.056791 - 7 C7 -7.640 9.711 -9.525 C.ai 1 LIG 0.099967 - 8 N1 -8.307 8.685 -10.013 N.aj 1 LIG -0.425310 - 9 N2 -8.454 8.825 -11.316 N.ak 1 LIG -0.027794 - 10 C8 -7.347 9.868 -8.045 C.an 1 LIG 0.033842 - 11 C9 -5.557 13.609 -12.174 C.ao 1 LIG 0.227295 - 12 C10 -5.969 10.480 -7.744 C.ap 1 LIG 0.091403 - 13 C11 -5.862 11.750 -7.162 C.aq 1 LIG -0.195135 - 14 C12 -4.600 12.299 -6.907 C.av 1 LIG -0.194005 - 15 C13 -3.450 11.583 -7.229 C.aw 1 LIG 0.106741 - 16 C14 -3.555 10.309 -7.803 C.ax 1 LIG -0.194005 - 17 C15 -4.821 9.767 -8.055 C.ay 1 LIG -0.195135 - 18 C16 -2.096 12.166 -6.965 C.az 1 LIG 0.035853 - 19 C17 -1.738 13.413 -6.468 C.bb 1 LIG -0.192978 - 20 N3 -0.407 13.450 -6.413 N.bc 1 LIG 0.225038 - 21 N4 0.181 12.357 -6.817 N.bd 1 LIG -0.439209 - 22 C18 -0.799 11.548 -7.187 C.bf 1 LIG -0.015577 - 23 C19 0.428 14.555 -5.966 C.bg 1 LIG -0.203210 - 24 N5 -4.771 14.211 -11.203 N.bh 1 LIG 0.012057 - 25 C20 -4.206 15.285 -11.786 C.bj 1 LIG -0.159284 - 26 C21 -4.688 15.327 -13.100 C.bk 1 LIG 0.014325 - 27 N6 -5.503 14.277 -13.310 N.bl 1 LIG -0.507558 - 28 C22 -4.536 13.823 -9.799 C.bm 1 LIG -0.184914 - 29 H1 -6.122 12.169 -9.864 H.bn 1 LIG 0.162386 - 30 H2 -8.166 10.092 -13.937 H.bo 1 LIG 0.134332 - 31 H3 -6.869 12.208 -14.081 H.bp 1 LIG 0.140906 - 32 H4 -8.953 8.122 -11.866 H.bq 1 LIG 0.280135 - 33 H5 -7.431 8.917 -7.516 H.bs 1 LIG 0.035273 - 34 H6 -8.094 10.533 -7.601 H.bt 1 LIG 0.035273 - 35 H7 -6.751 12.313 -6.915 H.bu 1 LIG 0.137124 - 36 H8 -4.519 13.280 -6.458 H.bv 1 LIG 0.136997 - 37 H9 -2.673 9.753 -8.047 H.bw 1 LIG 0.136997 - 38 H10 -4.892 8.784 -8.503 H.bx 1 LIG 0.137124 - 39 H11 -2.332 14.265 -6.160 H.by 1 LIG 0.149271 - 40 H12 -0.615 10.572 -7.581 H.bz 1 LIG 0.145122 - 41 H13 1.043 14.227 -5.133 H.cb 1 LIG 0.104119 - 42 H14 -0.188 15.401 -5.657 H.ci 1 LIG 0.104119 - 43 H15 1.079 14.865 -6.782 H.cj 1 LIG 0.104119 - 44 H16 -3.538 15.934 -11.248 H.ck 1 LIG 0.139577 - 45 H17 -4.439 16.056 -13.857 H.cm 1 LIG 0.139483 - 46 H18 -4.052 14.659 -9.291 H.cn 1 LIG 0.095966 - 47 H19 -3.844 12.969 -9.755 H.ct 1 LIG 0.095966 - 48 H20 -5.421 13.799 -9.188 H.cw 1 LIG 0.095966 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 1 - 21 11 27 2 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 28 1 - 46 25 26 2 - 47 25 44 1 - 48 26 27 1 - 49 26 45 1 - 50 28 46 1 - 51 28 47 1 - 52 28 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/23/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/23/L1.frcmod deleted file mode 100644 index 1ae8abf..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/L1.frcmod +++ /dev/null @@ -1,400 +0,0 @@ -Force Field parameters of UQRFZZAOVZWDSA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 14.007 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 368.400 1.406 -aa-ae 368.400 1.406 -aa-ao 277.600 1.485 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 414.700 1.339 -ao-bm 368.400 1.406 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bv 395.700 1.086 -av-aw 378.600 1.398 -av-bw 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-by 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-bz 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-cb 403.900 1.082 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bh-bj 414.200 1.339 -bj-bk 378.600 1.398 -bj-cm 390.100 1.089 -bk-bl 378.600 1.398 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-bn 347.100 1.386 -bm-ct 395.700 1.086 -bn-cw 529.500 1.012 -bn-da 529.500 1.012 - -ANGLE -aa-ab-ah 68.400 120.690 -aa-ab-bo 48.500 119.860 -aa-ae-ad 68.400 120.690 -aa-ae-bq 48.500 119.860 -aa-ao-bh 86.100 116.610 -aa-ao-bm 66.100 121.110 -ab-aa-ae 68.900 118.380 -ab-aa-ao 66.100 121.110 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 66.100 121.110 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 70.100 118.050 -ao-bm-bl 68.400 120.690 -ao-bm-ct 48.500 119.860 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bv 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-by 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bw 48.700 119.880 -av-aq-bv 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bw 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-by 48.700 119.880 -ay-ax-bx 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-bz 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-cb 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-bz 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-cb 64.300 118.470 -bh-ao-bm 87.100 121.620 -bh-bj-bk 86.800 122.940 -bh-bj-cm 64.100 116.030 -bj-bk-bl 68.800 120.020 -bj-bk-cn 48.700 119.880 -bk-bj-cm 48.600 120.340 -bk-bl-bm 68.800 120.020 -bk-bl-bn 86.200 120.950 -bl-bk-cn 48.700 119.880 -bl-bm-ct 48.700 119.880 -bl-bn-cw 48.800 116.070 -bl-bn-da 48.800 116.070 -bm-bl-bn 86.200 120.950 -bt-an-bu 39.000 107.580 -ci-bg-cj 38.800 108.460 -ci-bg-ck 38.800 108.460 -cj-bg-ck 38.800 108.460 -cw-bn-da 39.500 115.120 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bm 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bm 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bm 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-da 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-da 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-bh-ao-bm 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-bw 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-by 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-cb 1.100000 180.000 2.0 -bh-bk-bj-cm 1.100000 180.000 2.0 -bj-bl-bk-cn 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 -ao-bl-bm-ct 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.89028 0.11200 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 0.62100 0.01000 -da 0.62100 0.01000 - diff --git a/atm/cdk8/002_ffengine/forcefield/23/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/23/L1.mol2 deleted file mode 100644 index 7fd2f42..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/L1.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -L1 -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.378 12.330 -12.002 aa 1 L1 -0.028139 - 2 C2 -6.510 11.763 -10.740 ab 1 L1 -0.218062 - 3 C3 -7.725 10.566 -13.027 ad 1 L1 -0.208225 - 4 C4 -6.994 11.749 -13.119 ae 1 L1 -0.172318 - 5 C5 -7.831 10.006 -11.754 af 1 L1 0.067510 - 6 C6 -7.244 10.602 -10.607 ah 1 L1 0.055883 - 7 C7 -7.617 9.745 -9.515 ai 1 L1 0.099627 - 8 N1 -8.296 8.737 -9.979 aj 1 L1 -0.429560 - 9 N2 -8.440 8.872 -11.294 ak 1 L1 -0.027501 - 10 C8 -7.332 9.895 -8.025 an 1 L1 0.033025 - 11 C9 -5.548 13.511 -12.157 ao 1 L1 0.431652 - 12 C10 -5.971 10.487 -7.735 ap 1 L1 0.091544 - 13 C11 -5.864 11.759 -7.169 aq 1 L1 -0.194647 - 14 C12 -4.602 12.314 -6.919 av 1 L1 -0.193900 - 15 C13 -3.450 11.596 -7.236 aw 1 L1 0.106267 - 16 C14 -3.560 10.322 -7.800 ax 1 L1 -0.193900 - 17 C15 -4.821 9.772 -8.044 ay 1 L1 -0.194647 - 18 C16 -2.100 12.171 -6.976 az 1 L1 0.035791 - 19 C17 -1.749 13.424 -6.477 bb 1 L1 -0.193019 - 20 N3 -0.412 13.467 -6.426 bc 1 L1 0.224756 - 21 N4 0.171 12.366 -6.822 bd 1 L1 -0.440037 - 22 C18 -0.809 11.562 -7.193 bf 1 L1 -0.015564 - 23 C19 0.422 14.566 -5.982 bg 1 L1 -0.203144 - 24 N5 -5.697 14.242 -13.261 bh 1 L1 -0.559608 - 25 C20 -4.951 15.315 -13.540 bj 1 L1 0.252018 - 26 C21 -3.938 15.690 -12.678 bk 1 L1 -0.308519 - 27 C22 -3.726 14.954 -11.537 bl 1 L1 0.378915 - 28 C23 -4.551 13.877 -11.244 bm 1 L1 -0.319924 - 29 N6 -2.698 15.261 -10.714 bn 1 L1 -0.916623 - 30 H1 -6.041 12.216 -9.876 bo 1 L1 0.166604 - 31 H2 -8.173 10.108 -13.899 bp 1 L1 0.133130 - 32 H3 -6.881 12.202 -14.091 bq 1 L1 0.139939 - 33 H4 -8.954 8.181 -11.828 bs 1 L1 0.279234 - 34 H5 -7.413 8.923 -7.509 bt 1 L1 0.038360 - 35 H6 -8.089 10.534 -7.573 bu 1 L1 0.038360 - 36 H7 -6.753 12.325 -6.926 bv 1 L1 0.136421 - 37 H8 -4.533 13.299 -6.477 bw 1 L1 0.135999 - 38 H9 -2.675 9.754 -8.041 bx 1 L1 0.135999 - 39 H10 -4.893 8.785 -8.484 by 1 L1 0.136421 - 40 H11 -2.341 14.268 -6.171 bz 1 L1 0.149307 - 41 H12 -0.617 10.582 -7.583 cb 1 L1 0.143988 - 42 H13 1.069 14.864 -6.806 ci 1 L1 0.104060 - 43 H14 1.025 14.243 -5.144 cj 1 L1 0.104060 - 44 H15 -0.203 15.415 -5.688 ck 1 L1 0.104060 - 45 H16 -5.169 15.811 -14.427 cm 1 L1 0.052523 - 46 H17 -3.313 16.539 -12.922 cn 1 L1 0.131783 - 47 H18 -4.378 13.312 -10.353 ct 1 L1 0.133549 - 48 H19 -2.692 14.869 -9.789 cw 1 L1 0.388277 - 49 H20 -2.269 16.158 -10.879 da 1 L1 0.388277 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 28 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 36 1 - 26 14 15 2 - 27 14 37 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 38 1 - 32 17 39 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 40 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 41 1 - 41 23 42 1 - 42 23 43 1 - 43 23 44 1 - 44 24 25 1 - 45 25 26 2 - 46 25 45 1 - 47 26 27 1 - 48 26 46 1 - 49 27 28 2 - 50 27 29 1 - 51 28 47 1 - 52 29 48 1 - 53 29 49 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/23/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/23/L2.frcmod deleted file mode 100644 index 1ae8abf..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/L2.frcmod +++ /dev/null @@ -1,400 +0,0 @@ -Force Field parameters of UQRFZZAOVZWDSA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 14.007 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 368.400 1.406 -aa-ae 368.400 1.406 -aa-ao 277.600 1.485 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 414.700 1.339 -ao-bm 368.400 1.406 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bv 395.700 1.086 -av-aw 378.600 1.398 -av-bw 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-by 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-bz 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-cb 403.900 1.082 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bh-bj 414.200 1.339 -bj-bk 378.600 1.398 -bj-cm 390.100 1.089 -bk-bl 378.600 1.398 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-bn 347.100 1.386 -bm-ct 395.700 1.086 -bn-cw 529.500 1.012 -bn-da 529.500 1.012 - -ANGLE -aa-ab-ah 68.400 120.690 -aa-ab-bo 48.500 119.860 -aa-ae-ad 68.400 120.690 -aa-ae-bq 48.500 119.860 -aa-ao-bh 86.100 116.610 -aa-ao-bm 66.100 121.110 -ab-aa-ae 68.900 118.380 -ab-aa-ao 66.100 121.110 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 66.100 121.110 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 70.100 118.050 -ao-bm-bl 68.400 120.690 -ao-bm-ct 48.500 119.860 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bv 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-by 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bw 48.700 119.880 -av-aq-bv 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bw 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-by 48.700 119.880 -ay-ax-bx 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-bz 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-cb 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-bz 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-cb 64.300 118.470 -bh-ao-bm 87.100 121.620 -bh-bj-bk 86.800 122.940 -bh-bj-cm 64.100 116.030 -bj-bk-bl 68.800 120.020 -bj-bk-cn 48.700 119.880 -bk-bj-cm 48.600 120.340 -bk-bl-bm 68.800 120.020 -bk-bl-bn 86.200 120.950 -bl-bk-cn 48.700 119.880 -bl-bm-ct 48.700 119.880 -bl-bn-cw 48.800 116.070 -bl-bn-da 48.800 116.070 -bm-bl-bn 86.200 120.950 -bt-an-bu 39.000 107.580 -ci-bg-cj 38.800 108.460 -ci-bg-ck 38.800 108.460 -cj-bg-ck 38.800 108.460 -cw-bn-da 39.500 115.120 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bm 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bm 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bm 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-da 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-da 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-bh-ao-bm 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-bw 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-by 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-cb 1.100000 180.000 2.0 -bh-bk-bj-cm 1.100000 180.000 2.0 -bj-bl-bk-cn 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 -ao-bl-bm-ct 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.89028 0.11200 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 0.62100 0.01000 -da 0.62100 0.01000 - diff --git a/atm/cdk8/002_ffengine/forcefield/23/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/23/L2.mol2 deleted file mode 100644 index 6940b0a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/L2.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -L2 -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.378 12.330 -12.002 aa 1 L2 -0.028139 - 2 C2 -6.510 11.763 -10.740 ab 1 L2 -0.218062 - 3 C3 -7.725 10.566 -13.027 ad 1 L2 -0.208225 - 4 C4 -6.994 11.749 -13.119 ae 1 L2 -0.172318 - 5 C5 -7.831 10.006 -11.754 af 1 L2 0.067510 - 6 C6 -7.244 10.602 -10.607 ah 1 L2 0.055883 - 7 C7 -7.617 9.745 -9.515 ai 1 L2 0.099627 - 8 N1 -8.296 8.737 -9.979 aj 1 L2 -0.429560 - 9 N2 -8.440 8.872 -11.294 ak 1 L2 -0.027501 - 10 C8 -7.332 9.895 -8.025 an 1 L2 0.033025 - 11 C9 -5.548 13.511 -12.157 ao 1 L2 0.431652 - 12 C10 -5.971 10.487 -7.735 ap 1 L2 0.091544 - 13 C11 -5.864 11.759 -7.169 aq 1 L2 -0.194647 - 14 C12 -4.602 12.314 -6.919 av 1 L2 -0.193900 - 15 C13 -3.450 11.596 -7.236 aw 1 L2 0.106267 - 16 C14 -3.560 10.322 -7.800 ax 1 L2 -0.193900 - 17 C15 -4.821 9.772 -8.044 ay 1 L2 -0.194647 - 18 C16 -2.100 12.171 -6.976 az 1 L2 0.035791 - 19 C17 -1.749 13.424 -6.477 bb 1 L2 -0.193019 - 20 N3 -0.412 13.467 -6.426 bc 1 L2 0.224756 - 21 N4 0.171 12.366 -6.822 bd 1 L2 -0.440037 - 22 C18 -0.809 11.562 -7.193 bf 1 L2 -0.015564 - 23 C19 0.422 14.566 -5.982 bg 1 L2 -0.203144 - 24 N5 -5.697 14.242 -13.261 bh 1 L2 -0.559608 - 25 C20 -4.951 15.315 -13.540 bj 1 L2 0.252018 - 26 C21 -3.938 15.690 -12.678 bk 1 L2 -0.308519 - 27 C22 -3.726 14.954 -11.537 bl 1 L2 0.378915 - 28 C23 -4.551 13.877 -11.244 bm 1 L2 -0.319924 - 29 N6 -2.698 15.261 -10.714 bn 1 L2 -0.916623 - 30 H1 -6.041 12.216 -9.876 bo 1 L2 0.166604 - 31 H2 -8.173 10.108 -13.899 bp 1 L2 0.133130 - 32 H3 -6.881 12.202 -14.091 bq 1 L2 0.139939 - 33 H4 -8.954 8.181 -11.828 bs 1 L2 0.279234 - 34 H5 -7.413 8.923 -7.509 bt 1 L2 0.038360 - 35 H6 -8.089 10.534 -7.573 bu 1 L2 0.038360 - 36 H7 -6.753 12.325 -6.926 bv 1 L2 0.136421 - 37 H8 -4.533 13.299 -6.477 bw 1 L2 0.135999 - 38 H9 -2.675 9.754 -8.041 bx 1 L2 0.135999 - 39 H10 -4.893 8.785 -8.484 by 1 L2 0.136421 - 40 H11 -2.341 14.268 -6.171 bz 1 L2 0.149307 - 41 H12 -0.617 10.582 -7.583 cb 1 L2 0.143988 - 42 H13 1.069 14.864 -6.806 ci 1 L2 0.104060 - 43 H14 1.025 14.243 -5.144 cj 1 L2 0.104060 - 44 H15 -0.203 15.415 -5.688 ck 1 L2 0.104060 - 45 H16 -5.169 15.811 -14.427 cm 1 L2 0.052523 - 46 H17 -3.313 16.539 -12.922 cn 1 L2 0.131783 - 47 H18 -4.378 13.312 -10.353 ct 1 L2 0.133549 - 48 H19 -2.692 14.869 -9.789 cw 1 L2 0.388277 - 49 H20 -2.269 16.158 -10.879 da 1 L2 0.388277 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 28 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 36 1 - 26 14 15 2 - 27 14 37 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 38 1 - 32 17 39 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 40 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 41 1 - 41 23 42 1 - 42 23 43 1 - 43 23 44 1 - 44 24 25 1 - 45 25 26 2 - 46 25 45 1 - 47 26 27 1 - 48 26 46 1 - 49 27 28 2 - 50 27 29 1 - 51 28 47 1 - 52 29 48 1 - 53 29 49 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/23/leaprc_header b/atm/cdk8/002_ffengine/forcefield/23/leaprc_header deleted file mode 100644 index 55b1082..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/leaprc_header +++ /dev/null @@ -1,52 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp3" } - { "bh" "N" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "N" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/23/ligand.ac b/atm/cdk8/002_ffengine/forcefield/23/ligand.ac deleted file mode 100644 index 2176ce2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/ligand.ac +++ /dev/null @@ -1,104 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H20 C23 N6 -ATOM 1 C1 MOL 1 -6.378 12.330 -12.002 0.000000 cp -ATOM 2 C2 MOL 1 -6.510 11.763 -10.740 0.000000 ca -ATOM 3 C3 MOL 1 -7.725 10.566 -13.027 0.000000 ca -ATOM 4 C4 MOL 1 -6.994 11.749 -13.119 0.000000 ca -ATOM 5 C5 MOL 1 -7.831 10.006 -11.754 0.000000 ca -ATOM 6 C6 MOL 1 -7.244 10.602 -10.607 0.000000 ca -ATOM 7 C7 MOL 1 -7.617 9.745 -9.515 0.000000 cc -ATOM 8 N1 MOL 1 -8.296 8.737 -9.979 0.000000 nd -ATOM 9 N2 MOL 1 -8.440 8.872 -11.294 0.000000 na -ATOM 10 C8 MOL 1 -7.332 9.895 -8.025 0.000000 c3 -ATOM 11 C9 MOL 1 -5.548 13.511 -12.157 0.000000 cp -ATOM 12 C10 MOL 1 -5.971 10.487 -7.735 0.000000 ca -ATOM 13 C11 MOL 1 -5.864 11.759 -7.169 0.000000 ca -ATOM 14 C12 MOL 1 -4.602 12.314 -6.919 0.000000 ca -ATOM 15 C13 MOL 1 -3.450 11.596 -7.236 0.000000 ca -ATOM 16 C14 MOL 1 -3.560 10.322 -7.800 0.000000 ca -ATOM 17 C15 MOL 1 -4.821 9.772 -8.044 0.000000 ca -ATOM 18 C16 MOL 1 -2.100 12.171 -6.976 0.000000 cc -ATOM 19 C17 MOL 1 -1.749 13.424 -6.477 0.000000 cd -ATOM 20 N3 MOL 1 -0.412 13.467 -6.426 0.000000 na -ATOM 21 N4 MOL 1 0.171 12.366 -6.822 0.000000 nd -ATOM 22 C18 MOL 1 -0.809 11.562 -7.193 0.000000 cc -ATOM 23 C19 MOL 1 0.422 14.566 -5.982 0.000000 c3 -ATOM 24 N5 MOL 1 -5.697 14.242 -13.261 0.000000 nb -ATOM 25 C20 MOL 1 -4.951 15.315 -13.540 0.000000 ca -ATOM 26 C21 MOL 1 -3.938 15.690 -12.678 0.000000 ca -ATOM 27 C22 MOL 1 -3.726 14.954 -11.537 0.000000 ca -ATOM 28 C23 MOL 1 -4.551 13.877 -11.244 0.000000 ca -ATOM 29 N6 MOL 1 -2.698 15.261 -10.714 0.000000 nv -ATOM 30 H1 MOL 1 -6.041 12.216 -9.876 0.000000 ha -ATOM 31 H2 MOL 1 -8.173 10.108 -13.899 0.000000 ha -ATOM 32 H3 MOL 1 -6.881 12.202 -14.091 0.000000 ha -ATOM 33 H4 MOL 1 -8.954 8.181 -11.828 0.000000 hn -ATOM 34 H5 MOL 1 -7.413 8.923 -7.509 0.000000 hc -ATOM 35 H6 MOL 1 -8.089 10.534 -7.573 0.000000 hc -ATOM 36 H7 MOL 1 -6.753 12.325 -6.926 0.000000 ha -ATOM 37 H8 MOL 1 -4.533 13.299 -6.477 0.000000 ha -ATOM 38 H9 MOL 1 -2.675 9.754 -8.041 0.000000 ha -ATOM 39 H10 MOL 1 -4.893 8.785 -8.484 0.000000 ha -ATOM 40 H11 MOL 1 -2.341 14.268 -6.171 0.000000 h4 -ATOM 41 H12 MOL 1 -0.617 10.582 -7.583 0.000000 h4 -ATOM 42 H13 MOL 1 1.069 14.864 -6.806 0.000000 h1 -ATOM 43 H14 MOL 1 1.025 14.243 -5.144 0.000000 h1 -ATOM 44 H15 MOL 1 -0.203 15.415 -5.688 0.000000 h1 -ATOM 45 H16 MOL 1 -5.169 15.811 -14.427 0.000000 h4 -ATOM 46 H17 MOL 1 -3.313 16.539 -12.922 0.000000 ha -ATOM 47 H18 MOL 1 -4.378 13.312 -10.353 0.000000 ha -ATOM 48 H19 MOL 1 -2.692 14.869 -9.789 0.000000 hn -ATOM 49 H20 MOL 1 -2.269 16.158 -10.879 0.000000 hn -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 11 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 30 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 31 1 C3 H2 -BOND 9 4 32 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 33 1 N2 H4 -BOND 17 10 12 1 C8 C10 -BOND 18 10 34 1 C8 H5 -BOND 19 10 35 1 C8 H6 -BOND 20 11 24 7 C9 N5 -BOND 21 11 28 8 C9 C23 -BOND 22 12 13 7 C10 C11 -BOND 23 12 17 8 C10 C15 -BOND 24 13 14 8 C11 C12 -BOND 25 13 36 1 C11 H7 -BOND 26 14 15 7 C12 C13 -BOND 27 14 37 1 C12 H8 -BOND 28 15 16 8 C13 C14 -BOND 29 15 18 1 C13 C16 -BOND 30 16 17 7 C14 C15 -BOND 31 16 38 1 C14 H9 -BOND 32 17 39 1 C15 H10 -BOND 33 18 19 8 C16 C17 -BOND 34 18 22 7 C16 C18 -BOND 35 19 20 7 C17 N3 -BOND 36 19 40 1 C17 H11 -BOND 37 20 21 7 N3 N4 -BOND 38 20 23 1 N3 C19 -BOND 39 21 22 8 N4 C18 -BOND 40 22 41 1 C18 H12 -BOND 41 23 42 1 C19 H13 -BOND 42 23 43 1 C19 H14 -BOND 43 23 44 1 C19 H15 -BOND 44 24 25 8 N5 C20 -BOND 45 25 26 7 C20 C21 -BOND 46 25 45 1 C20 H16 -BOND 47 26 27 8 C21 C22 -BOND 48 26 46 1 C21 H17 -BOND 49 27 28 7 C22 C23 -BOND 50 27 29 1 C22 N6 -BOND 51 28 47 1 C23 H18 -BOND 52 29 48 1 N6 H19 -BOND 53 29 49 1 N6 H20 diff --git a/atm/cdk8/002_ffengine/forcefield/23/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/23/ligand.stxff deleted file mode 100644 index 13fd56c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/ligand.stxff +++ /dev/null @@ -1,180 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype nv LJ12_6 14.010 3.3681 0.1120 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm ca nv harmonic 1.386 347.10 gaff nan nan -bondterm hn nv harmonic 1.012 529.50 gaff nan nan - -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca cp nb harmonic 121.620 87.100 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm ca ca nv harmonic 120.950 86.200 gaff nan nan -angleterm ca nv hn harmonic 116.070 48.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hn nv hn harmonic 115.120 39.500 gaff nan nan - -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cp cp ca amber 0.0000 0.7950 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nv amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nv hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm cp ca ca nv amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nv amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan - -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca cp cp nb amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm ca ca ca nv amber 1.1 gaff nan nan -improperterm ca hn nv hn amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/23/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/23/vacuum.frcmod deleted file mode 100644 index 1ae8abf..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/vacuum.frcmod +++ /dev/null @@ -1,400 +0,0 @@ -Force Field parameters of UQRFZZAOVZWDSA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 14.007 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 368.400 1.406 -aa-ae 368.400 1.406 -aa-ao 277.600 1.485 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 414.700 1.339 -ao-bm 368.400 1.406 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bv 395.700 1.086 -av-aw 378.600 1.398 -av-bw 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-by 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-bz 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-cb 403.900 1.082 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bh-bj 414.200 1.339 -bj-bk 378.600 1.398 -bj-cm 390.100 1.089 -bk-bl 378.600 1.398 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-bn 347.100 1.386 -bm-ct 395.700 1.086 -bn-cw 529.500 1.012 -bn-da 529.500 1.012 - -ANGLE -aa-ab-ah 68.400 120.690 -aa-ab-bo 48.500 119.860 -aa-ae-ad 68.400 120.690 -aa-ae-bq 48.500 119.860 -aa-ao-bh 86.100 116.610 -aa-ao-bm 66.100 121.110 -ab-aa-ae 68.900 118.380 -ab-aa-ao 66.100 121.110 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 66.100 121.110 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 70.100 118.050 -ao-bm-bl 68.400 120.690 -ao-bm-ct 48.500 119.860 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bv 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-by 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bw 48.700 119.880 -av-aq-bv 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bw 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-by 48.700 119.880 -ay-ax-bx 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-bz 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-cb 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-bz 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-cb 64.300 118.470 -bh-ao-bm 87.100 121.620 -bh-bj-bk 86.800 122.940 -bh-bj-cm 64.100 116.030 -bj-bk-bl 68.800 120.020 -bj-bk-cn 48.700 119.880 -bk-bj-cm 48.600 120.340 -bk-bl-bm 68.800 120.020 -bk-bl-bn 86.200 120.950 -bl-bk-cn 48.700 119.880 -bl-bm-ct 48.700 119.880 -bl-bn-cw 48.800 116.070 -bl-bn-da 48.800 116.070 -bm-bl-bn 86.200 120.950 -bt-an-bu 39.000 107.580 -ci-bg-cj 38.800 108.460 -ci-bg-ck 38.800 108.460 -cj-bg-ck 38.800 108.460 -cw-bn-da 39.500 115.120 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bm 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bm 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bm 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-da 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-da 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-bh-ao-bm 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-bw 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-by 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-cb 1.100000 180.000 2.0 -bh-bk-bj-cm 1.100000 180.000 2.0 -bj-bl-bk-cn 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 -ao-bl-bm-ct 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.89028 0.11200 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 0.62100 0.01000 -da 0.62100 0.01000 - diff --git a/atm/cdk8/002_ffengine/forcefield/23/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/23/vacuum.mol2 deleted file mode 100644 index e545f56..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/vacuum.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.378 12.330 -12.002 aa 1 LIG -0.028139 - 2 C2 -6.510 11.763 -10.740 ab 1 LIG -0.218062 - 3 C3 -7.725 10.566 -13.027 ad 1 LIG -0.208225 - 4 C4 -6.994 11.749 -13.119 ae 1 LIG -0.172318 - 5 C5 -7.831 10.006 -11.754 af 1 LIG 0.067510 - 6 C6 -7.244 10.602 -10.607 ah 1 LIG 0.055883 - 7 C7 -7.617 9.745 -9.515 ai 1 LIG 0.099627 - 8 N1 -8.296 8.737 -9.979 aj 1 LIG -0.429560 - 9 N2 -8.440 8.872 -11.294 ak 1 LIG -0.027501 - 10 C8 -7.332 9.895 -8.025 an 1 LIG 0.033025 - 11 C9 -5.548 13.511 -12.157 ao 1 LIG 0.431652 - 12 C10 -5.971 10.487 -7.735 ap 1 LIG 0.091544 - 13 C11 -5.864 11.759 -7.169 aq 1 LIG -0.194647 - 14 C12 -4.602 12.314 -6.919 av 1 LIG -0.193900 - 15 C13 -3.450 11.596 -7.236 aw 1 LIG 0.106267 - 16 C14 -3.560 10.322 -7.800 ax 1 LIG -0.193900 - 17 C15 -4.821 9.772 -8.044 ay 1 LIG -0.194647 - 18 C16 -2.100 12.171 -6.976 az 1 LIG 0.035791 - 19 C17 -1.749 13.424 -6.477 bb 1 LIG -0.193019 - 20 N3 -0.412 13.467 -6.426 bc 1 LIG 0.224756 - 21 N4 0.171 12.366 -6.822 bd 1 LIG -0.440037 - 22 C18 -0.809 11.562 -7.193 bf 1 LIG -0.015564 - 23 C19 0.422 14.566 -5.982 bg 1 LIG -0.203144 - 24 N5 -5.697 14.242 -13.261 bh 1 LIG -0.559608 - 25 C20 -4.951 15.315 -13.540 bj 1 LIG 0.252018 - 26 C21 -3.938 15.690 -12.678 bk 1 LIG -0.308519 - 27 C22 -3.726 14.954 -11.537 bl 1 LIG 0.378915 - 28 C23 -4.551 13.877 -11.244 bm 1 LIG -0.319924 - 29 N6 -2.698 15.261 -10.714 bn 1 LIG -0.916623 - 30 H1 -6.041 12.216 -9.876 bo 1 LIG 0.166604 - 31 H2 -8.173 10.108 -13.899 bp 1 LIG 0.133130 - 32 H3 -6.881 12.202 -14.091 bq 1 LIG 0.139939 - 33 H4 -8.954 8.181 -11.828 bs 1 LIG 0.279234 - 34 H5 -7.413 8.923 -7.509 bt 1 LIG 0.038360 - 35 H6 -8.089 10.534 -7.573 bu 1 LIG 0.038360 - 36 H7 -6.753 12.325 -6.926 bv 1 LIG 0.136421 - 37 H8 -4.533 13.299 -6.477 bw 1 LIG 0.135999 - 38 H9 -2.675 9.754 -8.041 bx 1 LIG 0.135999 - 39 H10 -4.893 8.785 -8.484 by 1 LIG 0.136421 - 40 H11 -2.341 14.268 -6.171 bz 1 LIG 0.149307 - 41 H12 -0.617 10.582 -7.583 cb 1 LIG 0.143988 - 42 H13 1.069 14.864 -6.806 ci 1 LIG 0.104060 - 43 H14 1.025 14.243 -5.144 cj 1 LIG 0.104060 - 44 H15 -0.203 15.415 -5.688 ck 1 LIG 0.104060 - 45 H16 -5.169 15.811 -14.427 cm 1 LIG 0.052523 - 46 H17 -3.313 16.539 -12.922 cn 1 LIG 0.131783 - 47 H18 -4.378 13.312 -10.353 ct 1 LIG 0.133549 - 48 H19 -2.692 14.869 -9.789 cw 1 LIG 0.388277 - 49 H20 -2.269 16.158 -10.879 da 1 LIG 0.388277 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 28 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 36 1 - 26 14 15 2 - 27 14 37 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 38 1 - 32 17 39 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 40 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 41 1 - 41 23 42 1 - 42 23 43 1 - 43 23 44 1 - 44 24 25 1 - 45 25 26 2 - 46 25 45 1 - 47 26 27 1 - 48 26 46 1 - 49 27 28 2 - 50 27 29 1 - 51 28 47 1 - 52 29 48 1 - 53 29 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/23/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/23/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/23/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/23/vacuum_gaff.frcmod deleted file mode 100644 index 1ae8abf..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/vacuum_gaff.frcmod +++ /dev/null @@ -1,400 +0,0 @@ -Force Field parameters of UQRFZZAOVZWDSA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 14.007 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 368.400 1.406 -aa-ae 368.400 1.406 -aa-ao 277.600 1.485 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 414.700 1.339 -ao-bm 368.400 1.406 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bv 395.700 1.086 -av-aw 378.600 1.398 -av-bw 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-by 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-bz 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-cb 403.900 1.082 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bh-bj 414.200 1.339 -bj-bk 378.600 1.398 -bj-cm 390.100 1.089 -bk-bl 378.600 1.398 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-bn 347.100 1.386 -bm-ct 395.700 1.086 -bn-cw 529.500 1.012 -bn-da 529.500 1.012 - -ANGLE -aa-ab-ah 68.400 120.690 -aa-ab-bo 48.500 119.860 -aa-ae-ad 68.400 120.690 -aa-ae-bq 48.500 119.860 -aa-ao-bh 86.100 116.610 -aa-ao-bm 66.100 121.110 -ab-aa-ae 68.900 118.380 -ab-aa-ao 66.100 121.110 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 66.100 121.110 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 70.100 118.050 -ao-bm-bl 68.400 120.690 -ao-bm-ct 48.500 119.860 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bv 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-by 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bw 48.700 119.880 -av-aq-bv 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bw 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-by 48.700 119.880 -ay-ax-bx 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-bz 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-cb 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-bz 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-cb 64.300 118.470 -bh-ao-bm 87.100 121.620 -bh-bj-bk 86.800 122.940 -bh-bj-cm 64.100 116.030 -bj-bk-bl 68.800 120.020 -bj-bk-cn 48.700 119.880 -bk-bj-cm 48.600 120.340 -bk-bl-bm 68.800 120.020 -bk-bl-bn 86.200 120.950 -bl-bk-cn 48.700 119.880 -bl-bm-ct 48.700 119.880 -bl-bn-cw 48.800 116.070 -bl-bn-da 48.800 116.070 -bm-bl-bn 86.200 120.950 -bt-an-bu 39.000 107.580 -ci-bg-cj 38.800 108.460 -ci-bg-ck 38.800 108.460 -cj-bg-ck 38.800 108.460 -cw-bn-da 39.500 115.120 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bm 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bm 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bm 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-da 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-da 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-bh-ao-bm 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-bw 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-by 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-cb 1.100000 180.000 2.0 -bh-bk-bj-cm 1.100000 180.000 2.0 -bj-bl-bk-cn 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 -ao-bl-bm-ct 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.89931 0.09410 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.89028 0.11200 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 0.62100 0.01000 -da 0.62100 0.01000 - diff --git a/atm/cdk8/002_ffengine/forcefield/23/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/23/vacuum_stxat.mol2 deleted file mode 100644 index 1cf0b09..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/vacuum_stxat.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.378 12.330 -12.002 cp 1 LIG -0.028139 - 2 C2 -6.510 11.763 -10.740 ca 1 LIG -0.218062 - 3 C3 -7.725 10.566 -13.027 ca 1 LIG -0.208225 - 4 C4 -6.994 11.749 -13.119 ca 1 LIG -0.172318 - 5 C5 -7.831 10.006 -11.754 ca 1 LIG 0.067510 - 6 C6 -7.244 10.602 -10.607 ca 1 LIG 0.055883 - 7 C7 -7.617 9.745 -9.515 cc 1 LIG 0.099627 - 8 N1 -8.296 8.737 -9.979 nd 1 LIG -0.429560 - 9 N2 -8.440 8.872 -11.294 na 1 LIG -0.027501 - 10 C8 -7.332 9.895 -8.025 c3 1 LIG 0.033025 - 11 C9 -5.548 13.511 -12.157 cp 1 LIG 0.431652 - 12 C10 -5.971 10.487 -7.735 ca 1 LIG 0.091544 - 13 C11 -5.864 11.759 -7.169 ca 1 LIG -0.194647 - 14 C12 -4.602 12.314 -6.919 ca 1 LIG -0.193900 - 15 C13 -3.450 11.596 -7.236 ca 1 LIG 0.106267 - 16 C14 -3.560 10.322 -7.800 ca 1 LIG -0.193900 - 17 C15 -4.821 9.772 -8.044 ca 1 LIG -0.194647 - 18 C16 -2.100 12.171 -6.976 cc 1 LIG 0.035791 - 19 C17 -1.749 13.424 -6.477 cd 1 LIG -0.193019 - 20 N3 -0.412 13.467 -6.426 na 1 LIG 0.224756 - 21 N4 0.171 12.366 -6.822 nd 1 LIG -0.440037 - 22 C18 -0.809 11.562 -7.193 cc 1 LIG -0.015564 - 23 C19 0.422 14.566 -5.982 c3 1 LIG -0.203144 - 24 N5 -5.697 14.242 -13.261 nb 1 LIG -0.559608 - 25 C20 -4.951 15.315 -13.540 ca 1 LIG 0.252018 - 26 C21 -3.938 15.690 -12.678 ca 1 LIG -0.308519 - 27 C22 -3.726 14.954 -11.537 ca 1 LIG 0.378915 - 28 C23 -4.551 13.877 -11.244 ca 1 LIG -0.319924 - 29 N6 -2.698 15.261 -10.714 nv 1 LIG -0.916623 - 30 H1 -6.041 12.216 -9.876 ha 1 LIG 0.166604 - 31 H2 -8.173 10.108 -13.899 ha 1 LIG 0.133130 - 32 H3 -6.881 12.202 -14.091 ha 1 LIG 0.139939 - 33 H4 -8.954 8.181 -11.828 hn 1 LIG 0.279234 - 34 H5 -7.413 8.923 -7.509 hc 1 LIG 0.038360 - 35 H6 -8.089 10.534 -7.573 hc 1 LIG 0.038360 - 36 H7 -6.753 12.325 -6.926 ha 1 LIG 0.136421 - 37 H8 -4.533 13.299 -6.477 ha 1 LIG 0.135999 - 38 H9 -2.675 9.754 -8.041 ha 1 LIG 0.135999 - 39 H10 -4.893 8.785 -8.484 ha 1 LIG 0.136421 - 40 H11 -2.341 14.268 -6.171 h4 1 LIG 0.149307 - 41 H12 -0.617 10.582 -7.583 h4 1 LIG 0.143988 - 42 H13 1.069 14.864 -6.806 h1 1 LIG 0.104060 - 43 H14 1.025 14.243 -5.144 h1 1 LIG 0.104060 - 44 H15 -0.203 15.415 -5.688 h1 1 LIG 0.104060 - 45 H16 -5.169 15.811 -14.427 h4 1 LIG 0.052523 - 46 H17 -3.313 16.539 -12.922 ha 1 LIG 0.131783 - 47 H18 -4.378 13.312 -10.353 ha 1 LIG 0.133549 - 48 H19 -2.692 14.869 -9.789 hn 1 LIG 0.388277 - 49 H20 -2.269 16.158 -10.879 hn 1 LIG 0.388277 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 28 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 36 1 - 26 14 15 2 - 27 14 37 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 38 1 - 32 17 39 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 40 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 41 1 - 41 23 42 1 - 42 23 43 1 - 43 23 44 1 - 44 24 25 1 - 45 25 26 2 - 46 25 45 1 - 47 26 27 1 - 48 26 46 1 - 49 27 28 2 - 50 27 29 1 - 51 28 47 1 - 52 29 48 1 - 53 29 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/23/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/23/vacuum_sybyl.mol2 deleted file mode 100644 index 8e0ac4d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/23/vacuum_sybyl.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.378 12.330 -12.002 C.aa 1 LIG -0.028139 - 2 C2 -6.510 11.763 -10.740 C.ab 1 LIG -0.218062 - 3 C3 -7.725 10.566 -13.027 C.ad 1 LIG -0.208225 - 4 C4 -6.994 11.749 -13.119 C.ae 1 LIG -0.172318 - 5 C5 -7.831 10.006 -11.754 C.af 1 LIG 0.067510 - 6 C6 -7.244 10.602 -10.607 C.ah 1 LIG 0.055883 - 7 C7 -7.617 9.745 -9.515 C.ai 1 LIG 0.099627 - 8 N1 -8.296 8.737 -9.979 N.aj 1 LIG -0.429560 - 9 N2 -8.440 8.872 -11.294 N.ak 1 LIG -0.027501 - 10 C8 -7.332 9.895 -8.025 C.an 1 LIG 0.033025 - 11 C9 -5.548 13.511 -12.157 C.ao 1 LIG 0.431652 - 12 C10 -5.971 10.487 -7.735 C.ap 1 LIG 0.091544 - 13 C11 -5.864 11.759 -7.169 C.aq 1 LIG -0.194647 - 14 C12 -4.602 12.314 -6.919 C.av 1 LIG -0.193900 - 15 C13 -3.450 11.596 -7.236 C.aw 1 LIG 0.106267 - 16 C14 -3.560 10.322 -7.800 C.ax 1 LIG -0.193900 - 17 C15 -4.821 9.772 -8.044 C.ay 1 LIG -0.194647 - 18 C16 -2.100 12.171 -6.976 C.az 1 LIG 0.035791 - 19 C17 -1.749 13.424 -6.477 C.bb 1 LIG -0.193019 - 20 N3 -0.412 13.467 -6.426 N.bc 1 LIG 0.224756 - 21 N4 0.171 12.366 -6.822 N.bd 1 LIG -0.440037 - 22 C18 -0.809 11.562 -7.193 C.bf 1 LIG -0.015564 - 23 C19 0.422 14.566 -5.982 C.bg 1 LIG -0.203144 - 24 N5 -5.697 14.242 -13.261 N.bh 1 LIG -0.559608 - 25 C20 -4.951 15.315 -13.540 C.bj 1 LIG 0.252018 - 26 C21 -3.938 15.690 -12.678 C.bk 1 LIG -0.308519 - 27 C22 -3.726 14.954 -11.537 C.bl 1 LIG 0.378915 - 28 C23 -4.551 13.877 -11.244 C.bm 1 LIG -0.319924 - 29 N6 -2.698 15.261 -10.714 N.bn 1 LIG -0.916623 - 30 H1 -6.041 12.216 -9.876 H.bo 1 LIG 0.166604 - 31 H2 -8.173 10.108 -13.899 H.bp 1 LIG 0.133130 - 32 H3 -6.881 12.202 -14.091 H.bq 1 LIG 0.139939 - 33 H4 -8.954 8.181 -11.828 H.bs 1 LIG 0.279234 - 34 H5 -7.413 8.923 -7.509 H.bt 1 LIG 0.038360 - 35 H6 -8.089 10.534 -7.573 H.bu 1 LIG 0.038360 - 36 H7 -6.753 12.325 -6.926 H.bv 1 LIG 0.136421 - 37 H8 -4.533 13.299 -6.477 H.bw 1 LIG 0.135999 - 38 H9 -2.675 9.754 -8.041 H.bx 1 LIG 0.135999 - 39 H10 -4.893 8.785 -8.484 H.by 1 LIG 0.136421 - 40 H11 -2.341 14.268 -6.171 H.bz 1 LIG 0.149307 - 41 H12 -0.617 10.582 -7.583 H.cb 1 LIG 0.143988 - 42 H13 1.069 14.864 -6.806 H.ci 1 LIG 0.104060 - 43 H14 1.025 14.243 -5.144 H.cj 1 LIG 0.104060 - 44 H15 -0.203 15.415 -5.688 H.ck 1 LIG 0.104060 - 45 H16 -5.169 15.811 -14.427 H.cm 1 LIG 0.052523 - 46 H17 -3.313 16.539 -12.922 H.cn 1 LIG 0.131783 - 47 H18 -4.378 13.312 -10.353 H.ct 1 LIG 0.133549 - 48 H19 -2.692 14.869 -9.789 H.cw 1 LIG 0.388277 - 49 H20 -2.269 16.158 -10.879 H.da 1 LIG 0.388277 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 28 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 36 1 - 26 14 15 2 - 27 14 37 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 38 1 - 32 17 39 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 40 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 41 1 - 41 23 42 1 - 42 23 43 1 - 43 23 44 1 - 44 24 25 1 - 45 25 26 2 - 46 25 45 1 - 47 26 27 1 - 48 26 46 1 - 49 27 28 2 - 50 27 29 1 - 51 28 47 1 - 52 29 48 1 - 53 29 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/24/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/24/L1.frcmod deleted file mode 100644 index 8823a5d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/L1.frcmod +++ /dev/null @@ -1,367 +0,0 @@ -Force Field parameters of ZWTOETHVOACJIW-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 15.999 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 315.200 1.412 -ab-ah 378.600 1.398 -ab-bl 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bm 395.700 1.086 -ae-bn 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bo 535.100 1.010 -an-av 250.300 1.516 -an-bp 375.900 1.097 -an-bq 375.900 1.097 -ao-ap 243.200 1.524 -ao-aq 356.200 1.379 -ao-bk 652.600 1.218 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -aq-bv 527.300 1.013 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bl 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bn 48.700 119.880 -aa-aq-ao 65.700 123.710 -aa-aq-bv 48.000 116.000 -ab-aa-ae 68.800 120.020 -ab-aa-aq 85.600 120.190 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bn 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 85.600 120.190 -ae-ad-af 68.800 120.020 -ae-ad-bm 48.700 119.880 -af-ad-bm 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bo 47.000 125.540 -ah-ab-bl 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bp 47.700 110.490 -ai-an-bq 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bo 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-bs 47.400 108.770 -ao-ap-bt 47.400 108.770 -ao-ap-bu 47.400 108.770 -ao-aq-bv 48.700 117.550 -ap-ao-aq 84.300 115.180 -ap-ao-bk 84.600 123.200 -aq-ao-bk 113.800 123.050 -av-an-bp 47.300 110.470 -av-an-bq 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bp-an-bq 39.000 107.580 -bs-ap-bt 39.000 107.580 -bs-ap-bu 39.000 107.580 -bt-ap-bu 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-bv 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-bv 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bv 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bs 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bs 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bt 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bt 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bv 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bv 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bl 1.100000 180.000 2.0 -ae-af-ad-bm 1.100000 180.000 2.0 -aa-ad-ae-bn 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bo 1.100000 180.000 2.0 -ap-aq-ao-bk 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.83522 0.11740 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.71069 0.14630 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 0.62100 0.01000 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 0.62100 0.01000 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/24/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/24/L1.mol2 deleted file mode 100644 index 5042001..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/L1.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -L1 -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.351 12.353 -11.981 aa 1 L1 0.200426 - 2 C2 -6.508 11.791 -10.725 ab 1 L1 -0.264201 - 3 C3 -7.680 10.572 -13.044 ad 1 L1 -0.205510 - 4 C4 -6.930 11.766 -13.124 ae 1 L1 -0.209324 - 5 C5 -7.798 10.004 -11.767 af 1 L1 0.062606 - 6 C6 -7.233 10.611 -10.599 ah 1 L1 0.054653 - 7 C7 -7.621 9.738 -9.516 ai 1 L1 0.100373 - 8 N1 -8.275 8.745 -9.997 aj 1 L1 -0.421142 - 9 N2 -8.423 8.880 -11.322 ak 1 L1 -0.027523 - 10 C8 -7.333 9.881 -8.030 an 1 L1 0.034564 - 11 C9 -5.300 14.277 -13.150 ao 1 L1 0.734425 - 12 C10 -4.435 15.526 -12.900 ap 1 L1 -0.338256 - 13 N3 -5.590 13.559 -12.034 aq 1 L1 -0.501541 - 14 C11 -5.971 10.491 -7.732 av 1 L1 0.095598 - 15 C12 -5.862 11.763 -7.168 aw 1 L1 -0.193100 - 16 C13 -4.605 12.313 -6.918 ax 1 L1 -0.194750 - 17 C14 -3.454 11.595 -7.229 ay 1 L1 0.105566 - 18 C15 -3.563 10.313 -7.801 az 1 L1 -0.194750 - 19 C16 -4.816 9.771 -8.043 bb 1 L1 -0.193100 - 20 C17 -2.108 12.174 -6.969 bc 1 L1 0.035826 - 21 C18 -1.750 13.425 -6.486 bd 1 L1 -0.193147 - 22 N4 -0.413 13.467 -6.419 bf 1 L1 0.225149 - 23 N5 0.176 12.373 -6.806 bg 1 L1 -0.440404 - 24 C19 -0.809 11.562 -7.179 bh 1 L1 -0.016197 - 25 C20 0.406 14.570 -5.990 bj 1 L1 -0.203291 - 26 O1 -5.653 14.007 -14.275 bk 1 L1 -0.609843 - 27 H1 -6.062 12.258 -9.861 bl 1 L1 0.190043 - 28 H2 -8.117 10.117 -13.916 bm 1 L1 0.138058 - 29 H3 -6.826 12.201 -14.096 bn 1 L1 0.135538 - 30 H4 -8.943 8.190 -11.847 bo 1 L1 0.280272 - 31 H5 -8.099 10.539 -7.583 bp 1 L1 0.037654 - 32 H6 -7.425 8.930 -7.516 bq 1 L1 0.037654 - 33 H7 -4.182 15.608 -11.842 bs 1 L1 0.098010 - 34 H8 -4.991 16.410 -13.190 bt 1 L1 0.098010 - 35 H9 -3.494 15.484 -13.427 bu 1 L1 0.098010 - 36 H10 -5.220 13.887 -11.144 bv 1 L1 0.297050 - 37 H11 -6.753 12.321 -6.923 bw 1 L1 0.136150 - 38 H12 -4.531 13.297 -6.479 bx 1 L1 0.135074 - 39 H13 -2.673 9.753 -8.037 by 1 L1 0.135074 - 40 H14 -4.895 8.783 -8.485 bz 1 L1 0.136150 - 41 H15 -2.345 14.275 -6.181 cb 1 L1 0.149475 - 42 H16 -0.619 10.573 -7.559 ci 1 L1 0.142350 - 43 H17 -0.206 15.426 -5.700 cj 1 L1 0.104107 - 44 H18 1.075 14.870 -6.806 ck 1 L1 0.104107 - 45 H19 1.020 14.259 -5.133 cm 1 L1 0.104107 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 27 1 - 6 3 4 2 - 7 3 5 1 - 8 3 28 1 - 9 4 29 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 30 1 - 17 10 14 1 - 18 10 31 1 - 19 10 32 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 12 33 1 - 24 12 34 1 - 25 12 35 1 - 26 13 36 1 - 27 14 15 2 - 28 14 19 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 16 38 1 - 33 17 18 1 - 34 17 20 1 - 35 18 19 2 - 36 18 39 1 - 37 19 40 1 - 38 20 21 2 - 39 20 24 1 - 40 21 22 1 - 41 21 41 1 - 42 22 23 1 - 43 22 25 1 - 44 23 24 2 - 45 24 42 1 - 46 25 43 1 - 47 25 44 1 - 48 25 45 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/24/leaprc_header b/atm/cdk8/002_ffengine/forcefield/24/leaprc_header deleted file mode 100644 index efda3b5..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/leaprc_header +++ /dev/null @@ -1,48 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "C" "sp2" } - { "ap" "C" "sp3" } - { "aq" "N" "sp3" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "O" "sp2" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/24/ligand.ac b/atm/cdk8/002_ffengine/forcefield/24/ligand.ac deleted file mode 100644 index b75597f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/ligand.ac +++ /dev/null @@ -1,95 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C20 N5 O1 -ATOM 1 C1 MOL 1 -6.351 12.353 -11.981 0.000000 ca -ATOM 2 C2 MOL 1 -6.508 11.791 -10.725 0.000000 ca -ATOM 3 C3 MOL 1 -7.680 10.572 -13.044 0.000000 ca -ATOM 4 C4 MOL 1 -6.930 11.766 -13.124 0.000000 ca -ATOM 5 C5 MOL 1 -7.798 10.004 -11.767 0.000000 ca -ATOM 6 C6 MOL 1 -7.233 10.611 -10.599 0.000000 ca -ATOM 7 C7 MOL 1 -7.621 9.738 -9.516 0.000000 cc -ATOM 8 N1 MOL 1 -8.275 8.745 -9.997 0.000000 nd -ATOM 9 N2 MOL 1 -8.423 8.880 -11.322 0.000000 na -ATOM 10 C8 MOL 1 -7.333 9.881 -8.030 0.000000 c3 -ATOM 11 C9 MOL 1 -5.300 14.277 -13.150 0.000000 c -ATOM 12 C10 MOL 1 -4.435 15.526 -12.900 0.000000 c3 -ATOM 13 N3 MOL 1 -5.590 13.559 -12.034 0.000000 ns -ATOM 14 C11 MOL 1 -5.971 10.491 -7.732 0.000000 ca -ATOM 15 C12 MOL 1 -5.862 11.763 -7.168 0.000000 ca -ATOM 16 C13 MOL 1 -4.605 12.313 -6.918 0.000000 ca -ATOM 17 C14 MOL 1 -3.454 11.595 -7.229 0.000000 ca -ATOM 18 C15 MOL 1 -3.563 10.313 -7.801 0.000000 ca -ATOM 19 C16 MOL 1 -4.816 9.771 -8.043 0.000000 ca -ATOM 20 C17 MOL 1 -2.108 12.174 -6.969 0.000000 cc -ATOM 21 C18 MOL 1 -1.750 13.425 -6.486 0.000000 cd -ATOM 22 N4 MOL 1 -0.413 13.467 -6.419 0.000000 na -ATOM 23 N5 MOL 1 0.176 12.373 -6.806 0.000000 nd -ATOM 24 C19 MOL 1 -0.809 11.562 -7.179 0.000000 cc -ATOM 25 C20 MOL 1 0.406 14.570 -5.990 0.000000 c3 -ATOM 26 O1 MOL 1 -5.653 14.007 -14.275 0.000000 o -ATOM 27 H1 MOL 1 -6.062 12.258 -9.861 0.000000 ha -ATOM 28 H2 MOL 1 -8.117 10.117 -13.916 0.000000 ha -ATOM 29 H3 MOL 1 -6.826 12.201 -14.096 0.000000 ha -ATOM 30 H4 MOL 1 -8.943 8.190 -11.847 0.000000 hn -ATOM 31 H5 MOL 1 -8.099 10.539 -7.583 0.000000 hc -ATOM 32 H6 MOL 1 -7.425 8.930 -7.516 0.000000 hc -ATOM 33 H7 MOL 1 -4.182 15.608 -11.842 0.000000 hc -ATOM 34 H8 MOL 1 -4.991 16.410 -13.190 0.000000 hc -ATOM 35 H9 MOL 1 -3.494 15.484 -13.427 0.000000 hc -ATOM 36 H10 MOL 1 -5.220 13.887 -11.144 0.000000 hn -ATOM 37 H11 MOL 1 -6.753 12.321 -6.923 0.000000 ha -ATOM 38 H12 MOL 1 -4.531 13.297 -6.479 0.000000 ha -ATOM 39 H13 MOL 1 -2.673 9.753 -8.037 0.000000 ha -ATOM 40 H14 MOL 1 -4.895 8.783 -8.485 0.000000 ha -ATOM 41 H15 MOL 1 -2.345 14.275 -6.181 0.000000 h4 -ATOM 42 H16 MOL 1 -0.619 10.573 -7.559 0.000000 h4 -ATOM 43 H17 MOL 1 -0.206 15.426 -5.700 0.000000 h1 -ATOM 44 H18 MOL 1 1.075 14.870 -6.806 0.000000 h1 -ATOM 45 H19 MOL 1 1.020 14.259 -5.133 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 N3 -BOND 4 2 6 8 C2 C6 -BOND 5 2 27 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 28 1 C3 H2 -BOND 9 4 29 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 30 1 N2 H4 -BOND 17 10 14 1 C8 C11 -BOND 18 10 31 1 C8 H5 -BOND 19 10 32 1 C8 H6 -BOND 20 11 12 1 C9 C10 -BOND 21 11 13 1 C9 N3 -BOND 22 11 26 2 C9 O1 -BOND 23 12 33 1 C10 H7 -BOND 24 12 34 1 C10 H8 -BOND 25 12 35 1 C10 H9 -BOND 26 13 36 1 N3 H10 -BOND 27 14 15 7 C11 C12 -BOND 28 14 19 8 C11 C16 -BOND 29 15 16 8 C12 C13 -BOND 30 15 37 1 C12 H11 -BOND 31 16 17 7 C13 C14 -BOND 32 16 38 1 C13 H12 -BOND 33 17 18 8 C14 C15 -BOND 34 17 20 1 C14 C17 -BOND 35 18 19 7 C15 C16 -BOND 36 18 39 1 C15 H13 -BOND 37 19 40 1 C16 H14 -BOND 38 20 21 8 C17 C18 -BOND 39 20 24 7 C17 C19 -BOND 40 21 22 7 C18 N4 -BOND 41 21 41 1 C18 H15 -BOND 42 22 23 7 N4 N5 -BOND 43 22 25 1 N4 C20 -BOND 44 23 24 8 N5 C19 -BOND 45 24 42 1 C19 H16 -BOND 46 25 43 1 C20 H17 -BOND 47 25 44 1 C20 H18 -BOND 48 25 45 1 C20 H19 diff --git a/atm/cdk8/002_ffengine/forcefield/24/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/24/ligand.stxff deleted file mode 100644 index a99ba93..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/ligand.stxff +++ /dev/null @@ -1,157 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c c3 harmonic 1.524 243.20 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm c c3 hc harmonic 108.770 47.400 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm c3 c ns harmonic 115.180 84.300 gaff nan nan -angleterm c3 c o harmonic 123.200 84.600 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c ns ca amber 0.0000 0.7500 0.5000 0.0000 gaff nan nan -dihedralterm c3 c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c c3 hc amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm o c c3 hc amber 0.8300 0.0000 -0.0400 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c3 ns c o amber 10.5 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/24/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/24/vacuum.frcmod deleted file mode 100644 index 8823a5d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/vacuum.frcmod +++ /dev/null @@ -1,367 +0,0 @@ -Force Field parameters of ZWTOETHVOACJIW-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 15.999 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 315.200 1.412 -ab-ah 378.600 1.398 -ab-bl 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bm 395.700 1.086 -ae-bn 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bo 535.100 1.010 -an-av 250.300 1.516 -an-bp 375.900 1.097 -an-bq 375.900 1.097 -ao-ap 243.200 1.524 -ao-aq 356.200 1.379 -ao-bk 652.600 1.218 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -aq-bv 527.300 1.013 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bl 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bn 48.700 119.880 -aa-aq-ao 65.700 123.710 -aa-aq-bv 48.000 116.000 -ab-aa-ae 68.800 120.020 -ab-aa-aq 85.600 120.190 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bn 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 85.600 120.190 -ae-ad-af 68.800 120.020 -ae-ad-bm 48.700 119.880 -af-ad-bm 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bo 47.000 125.540 -ah-ab-bl 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bp 47.700 110.490 -ai-an-bq 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bo 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-bs 47.400 108.770 -ao-ap-bt 47.400 108.770 -ao-ap-bu 47.400 108.770 -ao-aq-bv 48.700 117.550 -ap-ao-aq 84.300 115.180 -ap-ao-bk 84.600 123.200 -aq-ao-bk 113.800 123.050 -av-an-bp 47.300 110.470 -av-an-bq 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bp-an-bq 39.000 107.580 -bs-ap-bt 39.000 107.580 -bs-ap-bu 39.000 107.580 -bt-ap-bu 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-bv 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-bv 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bv 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bs 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bs 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bt 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bt 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bv 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bv 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bl 1.100000 180.000 2.0 -ae-af-ad-bm 1.100000 180.000 2.0 -aa-ad-ae-bn 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bo 1.100000 180.000 2.0 -ap-aq-ao-bk 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.83522 0.11740 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.71069 0.14630 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 0.62100 0.01000 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 0.62100 0.01000 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/24/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/24/vacuum.mol2 deleted file mode 100644 index c90bf27..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/vacuum.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.351 12.353 -11.981 aa 1 LIG 0.200426 - 2 C2 -6.508 11.791 -10.725 ab 1 LIG -0.264201 - 3 C3 -7.680 10.572 -13.044 ad 1 LIG -0.205510 - 4 C4 -6.930 11.766 -13.124 ae 1 LIG -0.209324 - 5 C5 -7.798 10.004 -11.767 af 1 LIG 0.062606 - 6 C6 -7.233 10.611 -10.599 ah 1 LIG 0.054653 - 7 C7 -7.621 9.738 -9.516 ai 1 LIG 0.100373 - 8 N1 -8.275 8.745 -9.997 aj 1 LIG -0.421142 - 9 N2 -8.423 8.880 -11.322 ak 1 LIG -0.027523 - 10 C8 -7.333 9.881 -8.030 an 1 LIG 0.034564 - 11 C9 -5.300 14.277 -13.150 ao 1 LIG 0.734425 - 12 C10 -4.435 15.526 -12.900 ap 1 LIG -0.338256 - 13 N3 -5.590 13.559 -12.034 aq 1 LIG -0.501541 - 14 C11 -5.971 10.491 -7.732 av 1 LIG 0.095598 - 15 C12 -5.862 11.763 -7.168 aw 1 LIG -0.193100 - 16 C13 -4.605 12.313 -6.918 ax 1 LIG -0.194750 - 17 C14 -3.454 11.595 -7.229 ay 1 LIG 0.105566 - 18 C15 -3.563 10.313 -7.801 az 1 LIG -0.194750 - 19 C16 -4.816 9.771 -8.043 bb 1 LIG -0.193100 - 20 C17 -2.108 12.174 -6.969 bc 1 LIG 0.035826 - 21 C18 -1.750 13.425 -6.486 bd 1 LIG -0.193147 - 22 N4 -0.413 13.467 -6.419 bf 1 LIG 0.225149 - 23 N5 0.176 12.373 -6.806 bg 1 LIG -0.440404 - 24 C19 -0.809 11.562 -7.179 bh 1 LIG -0.016197 - 25 C20 0.406 14.570 -5.990 bj 1 LIG -0.203291 - 26 O1 -5.653 14.007 -14.275 bk 1 LIG -0.609843 - 27 H1 -6.062 12.258 -9.861 bl 1 LIG 0.190043 - 28 H2 -8.117 10.117 -13.916 bm 1 LIG 0.138058 - 29 H3 -6.826 12.201 -14.096 bn 1 LIG 0.135538 - 30 H4 -8.943 8.190 -11.847 bo 1 LIG 0.280272 - 31 H5 -8.099 10.539 -7.583 bp 1 LIG 0.037654 - 32 H6 -7.425 8.930 -7.516 bq 1 LIG 0.037654 - 33 H7 -4.182 15.608 -11.842 bs 1 LIG 0.098010 - 34 H8 -4.991 16.410 -13.190 bt 1 LIG 0.098010 - 35 H9 -3.494 15.484 -13.427 bu 1 LIG 0.098010 - 36 H10 -5.220 13.887 -11.144 bv 1 LIG 0.297050 - 37 H11 -6.753 12.321 -6.923 bw 1 LIG 0.136150 - 38 H12 -4.531 13.297 -6.479 bx 1 LIG 0.135074 - 39 H13 -2.673 9.753 -8.037 by 1 LIG 0.135074 - 40 H14 -4.895 8.783 -8.485 bz 1 LIG 0.136150 - 41 H15 -2.345 14.275 -6.181 cb 1 LIG 0.149475 - 42 H16 -0.619 10.573 -7.559 ci 1 LIG 0.142350 - 43 H17 -0.206 15.426 -5.700 cj 1 LIG 0.104107 - 44 H18 1.075 14.870 -6.806 ck 1 LIG 0.104107 - 45 H19 1.020 14.259 -5.133 cm 1 LIG 0.104107 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 27 1 - 6 3 4 2 - 7 3 5 1 - 8 3 28 1 - 9 4 29 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 30 1 - 17 10 14 1 - 18 10 31 1 - 19 10 32 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 12 33 1 - 24 12 34 1 - 25 12 35 1 - 26 13 36 1 - 27 14 15 2 - 28 14 19 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 16 38 1 - 33 17 18 1 - 34 17 20 1 - 35 18 19 2 - 36 18 39 1 - 37 19 40 1 - 38 20 21 2 - 39 20 24 1 - 40 21 22 1 - 41 21 41 1 - 42 22 23 1 - 43 22 25 1 - 44 23 24 2 - 45 24 42 1 - 46 25 43 1 - 47 25 44 1 - 48 25 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/24/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/24/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/24/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/24/vacuum_gaff.frcmod deleted file mode 100644 index 8823a5d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/vacuum_gaff.frcmod +++ /dev/null @@ -1,367 +0,0 @@ -Force Field parameters of ZWTOETHVOACJIW-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 15.999 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 315.200 1.412 -ab-ah 378.600 1.398 -ab-bl 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bm 395.700 1.086 -ae-bn 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bo 535.100 1.010 -an-av 250.300 1.516 -an-bp 375.900 1.097 -an-bq 375.900 1.097 -ao-ap 243.200 1.524 -ao-aq 356.200 1.379 -ao-bk 652.600 1.218 -ap-bs 375.900 1.097 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -aq-bv 527.300 1.013 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bl 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bn 48.700 119.880 -aa-aq-ao 65.700 123.710 -aa-aq-bv 48.000 116.000 -ab-aa-ae 68.800 120.020 -ab-aa-aq 85.600 120.190 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bn 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 85.600 120.190 -ae-ad-af 68.800 120.020 -ae-ad-bm 48.700 119.880 -af-ad-bm 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bo 47.000 125.540 -ah-ab-bl 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bp 47.700 110.490 -ai-an-bq 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bo 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-bs 47.400 108.770 -ao-ap-bt 47.400 108.770 -ao-ap-bu 47.400 108.770 -ao-aq-bv 48.700 117.550 -ap-ao-aq 84.300 115.180 -ap-ao-bk 84.600 123.200 -aq-ao-bk 113.800 123.050 -av-an-bp 47.300 110.470 -av-an-bq 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bp-an-bq 39.000 107.580 -bs-ap-bt 39.000 107.580 -bs-ap-bu 39.000 107.580 -bt-ap-bu 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-bv 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-bv 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bv 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bs 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bs 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bt 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bt 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bv 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bv 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bl 1.100000 180.000 2.0 -ae-af-ad-bm 1.100000 180.000 2.0 -aa-ad-ae-bn 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bo 1.100000 180.000 2.0 -ap-aq-ao-bk 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.83522 0.11740 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.71069 0.14630 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 0.62100 0.01000 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 0.62100 0.01000 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/24/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/24/vacuum_stxat.mol2 deleted file mode 100644 index c4c56fa..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/vacuum_stxat.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.351 12.353 -11.981 ca 1 LIG 0.200426 - 2 C2 -6.508 11.791 -10.725 ca 1 LIG -0.264201 - 3 C3 -7.680 10.572 -13.044 ca 1 LIG -0.205510 - 4 C4 -6.930 11.766 -13.124 ca 1 LIG -0.209324 - 5 C5 -7.798 10.004 -11.767 ca 1 LIG 0.062606 - 6 C6 -7.233 10.611 -10.599 ca 1 LIG 0.054653 - 7 C7 -7.621 9.738 -9.516 cc 1 LIG 0.100373 - 8 N1 -8.275 8.745 -9.997 nd 1 LIG -0.421142 - 9 N2 -8.423 8.880 -11.322 na 1 LIG -0.027523 - 10 C8 -7.333 9.881 -8.030 c3 1 LIG 0.034564 - 11 C9 -5.300 14.277 -13.150 c 1 LIG 0.734425 - 12 C10 -4.435 15.526 -12.900 c3 1 LIG -0.338256 - 13 N3 -5.590 13.559 -12.034 ns 1 LIG -0.501541 - 14 C11 -5.971 10.491 -7.732 ca 1 LIG 0.095598 - 15 C12 -5.862 11.763 -7.168 ca 1 LIG -0.193100 - 16 C13 -4.605 12.313 -6.918 ca 1 LIG -0.194750 - 17 C14 -3.454 11.595 -7.229 ca 1 LIG 0.105566 - 18 C15 -3.563 10.313 -7.801 ca 1 LIG -0.194750 - 19 C16 -4.816 9.771 -8.043 ca 1 LIG -0.193100 - 20 C17 -2.108 12.174 -6.969 cc 1 LIG 0.035826 - 21 C18 -1.750 13.425 -6.486 cd 1 LIG -0.193147 - 22 N4 -0.413 13.467 -6.419 na 1 LIG 0.225149 - 23 N5 0.176 12.373 -6.806 nd 1 LIG -0.440404 - 24 C19 -0.809 11.562 -7.179 cc 1 LIG -0.016197 - 25 C20 0.406 14.570 -5.990 c3 1 LIG -0.203291 - 26 O1 -5.653 14.007 -14.275 o 1 LIG -0.609843 - 27 H1 -6.062 12.258 -9.861 ha 1 LIG 0.190043 - 28 H2 -8.117 10.117 -13.916 ha 1 LIG 0.138058 - 29 H3 -6.826 12.201 -14.096 ha 1 LIG 0.135538 - 30 H4 -8.943 8.190 -11.847 hn 1 LIG 0.280272 - 31 H5 -8.099 10.539 -7.583 hc 1 LIG 0.037654 - 32 H6 -7.425 8.930 -7.516 hc 1 LIG 0.037654 - 33 H7 -4.182 15.608 -11.842 hc 1 LIG 0.098010 - 34 H8 -4.991 16.410 -13.190 hc 1 LIG 0.098010 - 35 H9 -3.494 15.484 -13.427 hc 1 LIG 0.098010 - 36 H10 -5.220 13.887 -11.144 hn 1 LIG 0.297050 - 37 H11 -6.753 12.321 -6.923 ha 1 LIG 0.136150 - 38 H12 -4.531 13.297 -6.479 ha 1 LIG 0.135074 - 39 H13 -2.673 9.753 -8.037 ha 1 LIG 0.135074 - 40 H14 -4.895 8.783 -8.485 ha 1 LIG 0.136150 - 41 H15 -2.345 14.275 -6.181 h4 1 LIG 0.149475 - 42 H16 -0.619 10.573 -7.559 h4 1 LIG 0.142350 - 43 H17 -0.206 15.426 -5.700 h1 1 LIG 0.104107 - 44 H18 1.075 14.870 -6.806 h1 1 LIG 0.104107 - 45 H19 1.020 14.259 -5.133 h1 1 LIG 0.104107 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 27 1 - 6 3 4 2 - 7 3 5 1 - 8 3 28 1 - 9 4 29 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 30 1 - 17 10 14 1 - 18 10 31 1 - 19 10 32 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 12 33 1 - 24 12 34 1 - 25 12 35 1 - 26 13 36 1 - 27 14 15 2 - 28 14 19 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 16 38 1 - 33 17 18 1 - 34 17 20 1 - 35 18 19 2 - 36 18 39 1 - 37 19 40 1 - 38 20 21 2 - 39 20 24 1 - 40 21 22 1 - 41 21 41 1 - 42 22 23 1 - 43 22 25 1 - 44 23 24 2 - 45 24 42 1 - 46 25 43 1 - 47 25 44 1 - 48 25 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/24/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/24/vacuum_sybyl.mol2 deleted file mode 100644 index d397bb9..0000000 --- a/atm/cdk8/002_ffengine/forcefield/24/vacuum_sybyl.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.351 12.353 -11.981 C.aa 1 LIG 0.200426 - 2 C2 -6.508 11.791 -10.725 C.ab 1 LIG -0.264201 - 3 C3 -7.680 10.572 -13.044 C.ad 1 LIG -0.205510 - 4 C4 -6.930 11.766 -13.124 C.ae 1 LIG -0.209324 - 5 C5 -7.798 10.004 -11.767 C.af 1 LIG 0.062606 - 6 C6 -7.233 10.611 -10.599 C.ah 1 LIG 0.054653 - 7 C7 -7.621 9.738 -9.516 C.ai 1 LIG 0.100373 - 8 N1 -8.275 8.745 -9.997 N.aj 1 LIG -0.421142 - 9 N2 -8.423 8.880 -11.322 N.ak 1 LIG -0.027523 - 10 C8 -7.333 9.881 -8.030 C.an 1 LIG 0.034564 - 11 C9 -5.300 14.277 -13.150 C.ao 1 LIG 0.734425 - 12 C10 -4.435 15.526 -12.900 C.ap 1 LIG -0.338256 - 13 N3 -5.590 13.559 -12.034 N.aq 1 LIG -0.501541 - 14 C11 -5.971 10.491 -7.732 C.av 1 LIG 0.095598 - 15 C12 -5.862 11.763 -7.168 C.aw 1 LIG -0.193100 - 16 C13 -4.605 12.313 -6.918 C.ax 1 LIG -0.194750 - 17 C14 -3.454 11.595 -7.229 C.ay 1 LIG 0.105566 - 18 C15 -3.563 10.313 -7.801 C.az 1 LIG -0.194750 - 19 C16 -4.816 9.771 -8.043 C.bb 1 LIG -0.193100 - 20 C17 -2.108 12.174 -6.969 C.bc 1 LIG 0.035826 - 21 C18 -1.750 13.425 -6.486 C.bd 1 LIG -0.193147 - 22 N4 -0.413 13.467 -6.419 N.bf 1 LIG 0.225149 - 23 N5 0.176 12.373 -6.806 N.bg 1 LIG -0.440404 - 24 C19 -0.809 11.562 -7.179 C.bh 1 LIG -0.016197 - 25 C20 0.406 14.570 -5.990 C.bj 1 LIG -0.203291 - 26 O1 -5.653 14.007 -14.275 O.bk 1 LIG -0.609843 - 27 H1 -6.062 12.258 -9.861 H.bl 1 LIG 0.190043 - 28 H2 -8.117 10.117 -13.916 H.bm 1 LIG 0.138058 - 29 H3 -6.826 12.201 -14.096 H.bn 1 LIG 0.135538 - 30 H4 -8.943 8.190 -11.847 H.bo 1 LIG 0.280272 - 31 H5 -8.099 10.539 -7.583 H.bp 1 LIG 0.037654 - 32 H6 -7.425 8.930 -7.516 H.bq 1 LIG 0.037654 - 33 H7 -4.182 15.608 -11.842 H.bs 1 LIG 0.098010 - 34 H8 -4.991 16.410 -13.190 H.bt 1 LIG 0.098010 - 35 H9 -3.494 15.484 -13.427 H.bu 1 LIG 0.098010 - 36 H10 -5.220 13.887 -11.144 H.bv 1 LIG 0.297050 - 37 H11 -6.753 12.321 -6.923 H.bw 1 LIG 0.136150 - 38 H12 -4.531 13.297 -6.479 H.bx 1 LIG 0.135074 - 39 H13 -2.673 9.753 -8.037 H.by 1 LIG 0.135074 - 40 H14 -4.895 8.783 -8.485 H.bz 1 LIG 0.136150 - 41 H15 -2.345 14.275 -6.181 H.cb 1 LIG 0.149475 - 42 H16 -0.619 10.573 -7.559 H.ci 1 LIG 0.142350 - 43 H17 -0.206 15.426 -5.700 H.cj 1 LIG 0.104107 - 44 H18 1.075 14.870 -6.806 H.ck 1 LIG 0.104107 - 45 H19 1.020 14.259 -5.133 H.cm 1 LIG 0.104107 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 27 1 - 6 3 4 2 - 7 3 5 1 - 8 3 28 1 - 9 4 29 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 30 1 - 17 10 14 1 - 18 10 31 1 - 19 10 32 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 12 33 1 - 24 12 34 1 - 25 12 35 1 - 26 13 36 1 - 27 14 15 2 - 28 14 19 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 16 38 1 - 33 17 18 1 - 34 17 20 1 - 35 18 19 2 - 36 18 39 1 - 37 19 40 1 - 38 20 21 2 - 39 20 24 1 - 40 21 22 1 - 41 21 41 1 - 42 22 23 1 - 43 22 25 1 - 44 23 24 2 - 45 24 42 1 - 46 25 43 1 - 47 25 44 1 - 48 25 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/25/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/25/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/25/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/25/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/25/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/25/L2.frcmod deleted file mode 100644 index d111d0d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/L2.frcmod +++ /dev/null @@ -1,372 +0,0 @@ -Force Field parameters of DDMBDFURJHEOSG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 32.060 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 15.999 -bl 15.999 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 347.100 1.386 -ab-ah 378.600 1.398 -ab-bm 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bn 395.700 1.086 -ae-bo 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bp 535.100 1.010 -an-av 250.300 1.516 -an-bq 375.900 1.097 -an-bs 375.900 1.097 -ao-ap 200.100 1.808 -ao-aq 301.900 1.698 -ao-bk 683.000 1.453 -ao-bl 683.000 1.453 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-bw 529.500 1.012 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bx 395.700 1.086 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-cb 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cj 403.900 1.082 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bm 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bo 48.700 119.880 -aa-aq-ao 63.200 122.850 -aa-aq-bw 48.800 116.070 -ab-aa-ae 68.800 120.020 -ab-aa-aq 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bo 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bn 48.700 119.880 -af-ad-bn 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bp 47.000 125.540 -ah-ab-bm 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bq 47.700 110.490 -ai-an-bs 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bp 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-bt 43.600 107.150 -ao-ap-bu 43.600 107.150 -ao-ap-bv 43.600 107.150 -ao-aq-bw 44.300 109.920 -ap-ao-aq 90.900 104.320 -ap-ao-bk 93.700 108.610 -ap-ao-bl 93.700 108.610 -aq-ao-bk 123.700 107.210 -aq-ao-bl 123.700 107.210 -av-an-bq 47.300 110.470 -av-an-bs 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bx 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-cb 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -ax-aw-bx 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-by 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-ci 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cj 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-ci 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bf-bj-cn 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cj 64.300 118.470 -bk-ao-bl 128.200 120.050 -bq-an-bs 39.000 107.580 -bt-ap-bu 38.800 108.460 -bt-ap-bv 38.800 108.460 -bu-ap-bv 38.800 108.460 -ck-bj-cm 38.800 108.460 -ck-bj-cn 38.800 108.460 -cm-bj-cn 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 1.930000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bk 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bl 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bp 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bw 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bv 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bv 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bw 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-ap-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-ap-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-ap-bv 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-aq-bw 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bm 1.100000 180.000 2.0 -ae-af-ad-bn 1.100000 180.000 2.0 -aa-ad-ae-bo 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bp 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bx 1.100000 180.000 2.0 -aw-ay-ax-by 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -av-az-bb-cb 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cj 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.98249 0.28240 -ap 1.90689 0.10780 -aq 1.84027 0.15450 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.71069 0.14630 -bl 1.71069 0.14630 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 0.62100 0.01000 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 0.62100 0.01000 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/25/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/25/L2.mol2 deleted file mode 100644 index e6470a2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/L2.mol2 +++ /dev/null @@ -1,104 +0,0 @@ -@MOLECULE -L2 -46 49 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.362 -11.970 aa 1 L2 0.271690 - 2 C2 -6.548 11.802 -10.708 ab 1 L2 -0.266906 - 3 C3 -7.687 10.573 -13.033 ad 1 L2 -0.202092 - 4 C4 -6.953 11.767 -13.105 ae 1 L2 -0.220646 - 5 C5 -7.821 10.009 -11.756 af 1 L2 0.062916 - 6 C6 -7.264 10.618 -10.592 ah 1 L2 0.058029 - 7 C7 -7.633 9.742 -9.510 ai 1 L2 0.096962 - 8 N1 -8.302 8.733 -9.990 aj 1 L2 -0.423004 - 9 N2 -8.434 8.868 -11.305 ak 1 L2 -0.024229 - 10 C8 -7.341 9.876 -8.021 an 1 L2 0.031716 - 11 S1 -4.121 13.875 -11.200 ao 1 L2 1.077461 - 12 C9 -2.919 12.540 -11.768 ap 1 L2 -0.391012 - 13 N3 -5.638 13.543 -12.105 aq 1 L2 -0.634456 - 14 C10 -5.968 10.483 -7.734 av 1 L2 0.090587 - 15 C11 -4.812 9.769 -8.049 aw 1 L2 -0.196650 - 16 C12 -3.559 10.324 -7.797 ax 1 L2 -0.196911 - 17 C13 -3.454 11.596 -7.229 ay 1 L2 0.104908 - 18 C14 -4.613 12.309 -6.908 az 1 L2 -0.196911 - 19 C15 -5.867 11.754 -7.161 bb 1 L2 -0.196650 - 20 C16 -2.106 12.187 -6.964 bc 1 L2 0.033353 - 21 C17 -1.774 13.441 -6.464 bd 1 L2 -0.192484 - 22 N4 -0.439 13.498 -6.404 bf 1 L2 0.228699 - 23 N5 0.169 12.415 -6.801 bg 1 L2 -0.436455 - 24 C18 -0.803 11.600 -7.177 bh 1 L2 -0.016860 - 25 C19 0.369 14.614 -5.954 bj 1 L2 -0.204910 - 26 O1 -3.650 15.172 -11.687 bk 1 L2 -0.547701 - 27 O2 -4.365 13.675 -9.770 bl 1 L2 -0.547701 - 28 H1 -6.119 12.265 -9.843 bm 1 L2 0.146864 - 29 H2 -8.112 10.114 -13.915 bn 1 L2 0.148621 - 30 H3 -6.814 12.237 -14.069 bo 1 L2 0.179092 - 31 H4 -8.932 8.166 -11.846 bp 1 L2 0.284480 - 32 H5 -7.424 8.916 -7.506 bq 1 L2 0.040552 - 33 H6 -8.091 10.535 -7.582 bs 1 L2 0.040552 - 34 H7 -1.969 12.683 -11.249 bt 1 L2 0.154657 - 35 H8 -2.767 12.624 -12.832 bu 1 L2 0.154657 - 36 H9 -3.331 11.565 -11.524 bv 1 L2 0.154657 - 37 H10 -5.906 14.216 -12.808 bw 1 L2 0.376459 - 38 H11 -4.888 8.786 -8.492 bx 1 L2 0.136362 - 39 H12 -2.667 9.766 -8.042 by 1 L2 0.136719 - 40 H13 -4.538 13.290 -6.466 bz 1 L2 0.136719 - 41 H14 -6.758 12.312 -6.918 cb 1 L2 0.136362 - 42 H15 -2.377 14.280 -6.156 ci 1 L2 0.151269 - 43 H16 -0.599 10.615 -7.576 cj 1 L2 0.142032 - 44 H17 0.985 14.294 -5.113 ck 1 L2 0.106401 - 45 H18 -0.262 15.449 -5.648 cm 1 L2 0.106401 - 46 H19 1.021 14.935 -6.767 cn 1 L2 0.106401 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 28 1 - 6 3 4 2 - 7 3 5 1 - 8 3 29 1 - 9 4 30 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 31 1 - 17 10 14 1 - 18 10 32 1 - 19 10 33 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 11 27 2 - 24 12 34 1 - 25 12 35 1 - 26 12 36 1 - 27 13 37 1 - 28 14 15 2 - 29 14 19 1 - 30 15 16 1 - 31 15 38 1 - 32 16 17 2 - 33 16 39 1 - 34 17 18 1 - 35 17 20 1 - 36 18 19 2 - 37 18 40 1 - 38 19 41 1 - 39 20 21 2 - 40 20 24 1 - 41 21 22 1 - 42 21 42 1 - 43 22 23 1 - 44 22 25 1 - 45 23 24 2 - 46 24 43 1 - 47 25 44 1 - 48 25 45 1 - 49 25 46 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/25/leaprc_header b/atm/cdk8/002_ffengine/forcefield/25/leaprc_header deleted file mode 100644 index c9c9bc5..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/leaprc_header +++ /dev/null @@ -1,49 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "S" "sp3" } - { "ap" "C" "sp3" } - { "aq" "N" "sp3" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "O" "sp2" } - { "bl" "O" "sp2" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/25/ligand.ac b/atm/cdk8/002_ffengine/forcefield/25/ligand.ac deleted file mode 100644 index 792cb83..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/ligand.ac +++ /dev/null @@ -1,97 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C19 N5 O2 S1 -ATOM 1 C1 MOL 1 -6.386 12.362 -11.970 0.000000 ca -ATOM 2 C2 MOL 1 -6.548 11.802 -10.708 0.000000 ca -ATOM 3 C3 MOL 1 -7.687 10.573 -13.033 0.000000 ca -ATOM 4 C4 MOL 1 -6.953 11.767 -13.105 0.000000 ca -ATOM 5 C5 MOL 1 -7.821 10.009 -11.756 0.000000 ca -ATOM 6 C6 MOL 1 -7.264 10.618 -10.592 0.000000 ca -ATOM 7 C7 MOL 1 -7.633 9.742 -9.510 0.000000 cc -ATOM 8 N1 MOL 1 -8.302 8.733 -9.990 0.000000 nd -ATOM 9 N2 MOL 1 -8.434 8.868 -11.305 0.000000 na -ATOM 10 C8 MOL 1 -7.341 9.876 -8.021 0.000000 c3 -ATOM 11 S1 MOL 1 -4.121 13.875 -11.200 0.000000 s6 -ATOM 12 C9 MOL 1 -2.919 12.540 -11.768 0.000000 c3 -ATOM 13 N3 MOL 1 -5.638 13.543 -12.105 0.000000 nu -ATOM 14 C10 MOL 1 -5.968 10.483 -7.734 0.000000 ca -ATOM 15 C11 MOL 1 -4.812 9.769 -8.049 0.000000 ca -ATOM 16 C12 MOL 1 -3.559 10.324 -7.797 0.000000 ca -ATOM 17 C13 MOL 1 -3.454 11.596 -7.229 0.000000 ca -ATOM 18 C14 MOL 1 -4.613 12.309 -6.908 0.000000 ca -ATOM 19 C15 MOL 1 -5.867 11.754 -7.161 0.000000 ca -ATOM 20 C16 MOL 1 -2.106 12.187 -6.964 0.000000 cc -ATOM 21 C17 MOL 1 -1.774 13.441 -6.464 0.000000 cd -ATOM 22 N4 MOL 1 -0.439 13.498 -6.404 0.000000 na -ATOM 23 N5 MOL 1 0.169 12.415 -6.801 0.000000 nd -ATOM 24 C18 MOL 1 -0.803 11.600 -7.177 0.000000 cc -ATOM 25 C19 MOL 1 0.369 14.614 -5.954 0.000000 c3 -ATOM 26 O1 MOL 1 -3.650 15.172 -11.687 0.000000 o -ATOM 27 O2 MOL 1 -4.365 13.675 -9.770 0.000000 o -ATOM 28 H1 MOL 1 -6.119 12.265 -9.843 0.000000 ha -ATOM 29 H2 MOL 1 -8.112 10.114 -13.915 0.000000 ha -ATOM 30 H3 MOL 1 -6.814 12.237 -14.069 0.000000 ha -ATOM 31 H4 MOL 1 -8.932 8.166 -11.846 0.000000 hn -ATOM 32 H5 MOL 1 -7.424 8.916 -7.506 0.000000 hc -ATOM 33 H6 MOL 1 -8.091 10.535 -7.582 0.000000 hc -ATOM 34 H7 MOL 1 -1.969 12.683 -11.249 0.000000 h1 -ATOM 35 H8 MOL 1 -2.767 12.624 -12.832 0.000000 h1 -ATOM 36 H9 MOL 1 -3.331 11.565 -11.524 0.000000 h1 -ATOM 37 H10 MOL 1 -5.906 14.216 -12.808 0.000000 hn -ATOM 38 H11 MOL 1 -4.888 8.786 -8.492 0.000000 ha -ATOM 39 H12 MOL 1 -2.667 9.766 -8.042 0.000000 ha -ATOM 40 H13 MOL 1 -4.538 13.290 -6.466 0.000000 ha -ATOM 41 H14 MOL 1 -6.758 12.312 -6.918 0.000000 ha -ATOM 42 H15 MOL 1 -2.377 14.280 -6.156 0.000000 h4 -ATOM 43 H16 MOL 1 -0.599 10.615 -7.576 0.000000 h4 -ATOM 44 H17 MOL 1 0.985 14.294 -5.113 0.000000 h1 -ATOM 45 H18 MOL 1 -0.262 15.449 -5.648 0.000000 h1 -ATOM 46 H19 MOL 1 1.021 14.935 -6.767 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 N3 -BOND 4 2 6 8 C2 C6 -BOND 5 2 28 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 29 1 C3 H2 -BOND 9 4 30 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 31 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 32 1 C8 H5 -BOND 19 10 33 1 C8 H6 -BOND 20 11 12 1 S1 C9 -BOND 21 11 13 1 S1 N3 -BOND 22 11 26 2 S1 O1 -BOND 23 11 27 2 S1 O2 -BOND 24 12 34 1 C9 H7 -BOND 25 12 35 1 C9 H8 -BOND 26 12 36 1 C9 H9 -BOND 27 13 37 1 N3 H10 -BOND 28 14 15 7 C10 C11 -BOND 29 14 19 8 C10 C15 -BOND 30 15 16 8 C11 C12 -BOND 31 15 38 1 C11 H11 -BOND 32 16 17 7 C12 C13 -BOND 33 16 39 1 C12 H12 -BOND 34 17 18 8 C13 C14 -BOND 35 17 20 1 C13 C16 -BOND 36 18 19 7 C14 C15 -BOND 37 18 40 1 C14 H13 -BOND 38 19 41 1 C15 H14 -BOND 39 20 21 8 C16 C17 -BOND 40 20 24 7 C16 C18 -BOND 41 21 22 7 C17 N4 -BOND 42 21 42 1 C17 H15 -BOND 43 22 23 7 N4 N5 -BOND 44 22 25 1 N4 C19 -BOND 45 23 24 8 N5 C18 -BOND 46 24 43 1 C18 H16 -BOND 47 25 44 1 C19 H17 -BOND 48 25 45 1 C19 H18 -BOND 49 25 46 1 C19 H19 diff --git a/atm/cdk8/002_ffengine/forcefield/25/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/25/ligand.stxff deleted file mode 100644 index b9c96d1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/ligand.stxff +++ /dev/null @@ -1,157 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype s6 LJ12_6 32.060 3.5324 0.2824 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 s6 harmonic 1.808 200.10 gaff nan nan -bondterm nu s6 harmonic 1.698 301.90 gaff nan nan -bondterm o s6 harmonic 1.453 683.00 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca nu s6 harmonic 122.850 63.200 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm h1 c3 s6 harmonic 107.150 43.600 gaff nan nan -angleterm hn nu s6 harmonic 109.920 44.300 gaff nan nan -angleterm c3 s6 nu harmonic 104.320 90.900 gaff nan nan -angleterm c3 s6 o harmonic 108.610 93.700 gaff nan nan -angleterm nu s6 o harmonic 107.210 123.700 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm o s6 o harmonic 120.050 128.200 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu s6 amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca nu s6 c3 amber 0.0000 0.0000 1.9300 0.0000 gaff nan nan -dihedralterm hn nu s6 c3 amber 0.0000 0.1000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 s6 nu amber 0.0000 0.0000 0.1444 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 s6 o amber 0.0000 0.0000 0.1444 0.0000 gaff nan nan -dihedralterm ca nu s6 o amber 0.0000 0.1000 0.0000 0.0000 gaff nan nan -dihedralterm hn nu s6 o amber 0.0000 0.1000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca hn nu s6 amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/25/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/25/vacuum.frcmod deleted file mode 100644 index d111d0d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/vacuum.frcmod +++ /dev/null @@ -1,372 +0,0 @@ -Force Field parameters of DDMBDFURJHEOSG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 32.060 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 15.999 -bl 15.999 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 347.100 1.386 -ab-ah 378.600 1.398 -ab-bm 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bn 395.700 1.086 -ae-bo 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bp 535.100 1.010 -an-av 250.300 1.516 -an-bq 375.900 1.097 -an-bs 375.900 1.097 -ao-ap 200.100 1.808 -ao-aq 301.900 1.698 -ao-bk 683.000 1.453 -ao-bl 683.000 1.453 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-bw 529.500 1.012 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bx 395.700 1.086 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-cb 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cj 403.900 1.082 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bm 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bo 48.700 119.880 -aa-aq-ao 63.200 122.850 -aa-aq-bw 48.800 116.070 -ab-aa-ae 68.800 120.020 -ab-aa-aq 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bo 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bn 48.700 119.880 -af-ad-bn 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bp 47.000 125.540 -ah-ab-bm 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bq 47.700 110.490 -ai-an-bs 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bp 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-bt 43.600 107.150 -ao-ap-bu 43.600 107.150 -ao-ap-bv 43.600 107.150 -ao-aq-bw 44.300 109.920 -ap-ao-aq 90.900 104.320 -ap-ao-bk 93.700 108.610 -ap-ao-bl 93.700 108.610 -aq-ao-bk 123.700 107.210 -aq-ao-bl 123.700 107.210 -av-an-bq 47.300 110.470 -av-an-bs 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bx 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-cb 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -ax-aw-bx 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-by 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-ci 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cj 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-ci 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bf-bj-cn 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cj 64.300 118.470 -bk-ao-bl 128.200 120.050 -bq-an-bs 39.000 107.580 -bt-ap-bu 38.800 108.460 -bt-ap-bv 38.800 108.460 -bu-ap-bv 38.800 108.460 -ck-bj-cm 38.800 108.460 -ck-bj-cn 38.800 108.460 -cm-bj-cn 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 1.930000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bk 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bl 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bp 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bw 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bv 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bv 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bw 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-ap-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-ap-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-ap-bv 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-aq-bw 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bm 1.100000 180.000 2.0 -ae-af-ad-bn 1.100000 180.000 2.0 -aa-ad-ae-bo 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bp 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bx 1.100000 180.000 2.0 -aw-ay-ax-by 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -av-az-bb-cb 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cj 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.98249 0.28240 -ap 1.90689 0.10780 -aq 1.84027 0.15450 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.71069 0.14630 -bl 1.71069 0.14630 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 0.62100 0.01000 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 0.62100 0.01000 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/25/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/25/vacuum.mol2 deleted file mode 100644 index 76cd8f4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/vacuum.mol2 +++ /dev/null @@ -1,104 +0,0 @@ -@MOLECULE -LIG -46 49 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.362 -11.970 aa 1 LIG 0.271690 - 2 C2 -6.548 11.802 -10.708 ab 1 LIG -0.266906 - 3 C3 -7.687 10.573 -13.033 ad 1 LIG -0.202092 - 4 C4 -6.953 11.767 -13.105 ae 1 LIG -0.220646 - 5 C5 -7.821 10.009 -11.756 af 1 LIG 0.062916 - 6 C6 -7.264 10.618 -10.592 ah 1 LIG 0.058029 - 7 C7 -7.633 9.742 -9.510 ai 1 LIG 0.096962 - 8 N1 -8.302 8.733 -9.990 aj 1 LIG -0.423004 - 9 N2 -8.434 8.868 -11.305 ak 1 LIG -0.024229 - 10 C8 -7.341 9.876 -8.021 an 1 LIG 0.031716 - 11 S1 -4.121 13.875 -11.200 ao 1 LIG 1.077461 - 12 C9 -2.919 12.540 -11.768 ap 1 LIG -0.391012 - 13 N3 -5.638 13.543 -12.105 aq 1 LIG -0.634456 - 14 C10 -5.968 10.483 -7.734 av 1 LIG 0.090587 - 15 C11 -4.812 9.769 -8.049 aw 1 LIG -0.196650 - 16 C12 -3.559 10.324 -7.797 ax 1 LIG -0.196911 - 17 C13 -3.454 11.596 -7.229 ay 1 LIG 0.104908 - 18 C14 -4.613 12.309 -6.908 az 1 LIG -0.196911 - 19 C15 -5.867 11.754 -7.161 bb 1 LIG -0.196650 - 20 C16 -2.106 12.187 -6.964 bc 1 LIG 0.033353 - 21 C17 -1.774 13.441 -6.464 bd 1 LIG -0.192484 - 22 N4 -0.439 13.498 -6.404 bf 1 LIG 0.228699 - 23 N5 0.169 12.415 -6.801 bg 1 LIG -0.436455 - 24 C18 -0.803 11.600 -7.177 bh 1 LIG -0.016860 - 25 C19 0.369 14.614 -5.954 bj 1 LIG -0.204910 - 26 O1 -3.650 15.172 -11.687 bk 1 LIG -0.547701 - 27 O2 -4.365 13.675 -9.770 bl 1 LIG -0.547701 - 28 H1 -6.119 12.265 -9.843 bm 1 LIG 0.146864 - 29 H2 -8.112 10.114 -13.915 bn 1 LIG 0.148621 - 30 H3 -6.814 12.237 -14.069 bo 1 LIG 0.179092 - 31 H4 -8.932 8.166 -11.846 bp 1 LIG 0.284480 - 32 H5 -7.424 8.916 -7.506 bq 1 LIG 0.040552 - 33 H6 -8.091 10.535 -7.582 bs 1 LIG 0.040552 - 34 H7 -1.969 12.683 -11.249 bt 1 LIG 0.154657 - 35 H8 -2.767 12.624 -12.832 bu 1 LIG 0.154657 - 36 H9 -3.331 11.565 -11.524 bv 1 LIG 0.154657 - 37 H10 -5.906 14.216 -12.808 bw 1 LIG 0.376459 - 38 H11 -4.888 8.786 -8.492 bx 1 LIG 0.136362 - 39 H12 -2.667 9.766 -8.042 by 1 LIG 0.136719 - 40 H13 -4.538 13.290 -6.466 bz 1 LIG 0.136719 - 41 H14 -6.758 12.312 -6.918 cb 1 LIG 0.136362 - 42 H15 -2.377 14.280 -6.156 ci 1 LIG 0.151269 - 43 H16 -0.599 10.615 -7.576 cj 1 LIG 0.142032 - 44 H17 0.985 14.294 -5.113 ck 1 LIG 0.106401 - 45 H18 -0.262 15.449 -5.648 cm 1 LIG 0.106401 - 46 H19 1.021 14.935 -6.767 cn 1 LIG 0.106401 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 28 1 - 6 3 4 2 - 7 3 5 1 - 8 3 29 1 - 9 4 30 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 31 1 - 17 10 14 1 - 18 10 32 1 - 19 10 33 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 11 27 2 - 24 12 34 1 - 25 12 35 1 - 26 12 36 1 - 27 13 37 1 - 28 14 15 2 - 29 14 19 1 - 30 15 16 1 - 31 15 38 1 - 32 16 17 2 - 33 16 39 1 - 34 17 18 1 - 35 17 20 1 - 36 18 19 2 - 37 18 40 1 - 38 19 41 1 - 39 20 21 2 - 40 20 24 1 - 41 21 22 1 - 42 21 42 1 - 43 22 23 1 - 44 22 25 1 - 45 23 24 2 - 46 24 43 1 - 47 25 44 1 - 48 25 45 1 - 49 25 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/25/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/25/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/25/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/25/vacuum_gaff.frcmod deleted file mode 100644 index d111d0d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/vacuum_gaff.frcmod +++ /dev/null @@ -1,372 +0,0 @@ -Force Field parameters of DDMBDFURJHEOSG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 32.060 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 15.999 -bl 15.999 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 347.100 1.386 -ab-ah 378.600 1.398 -ab-bm 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bn 395.700 1.086 -ae-bo 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bp 535.100 1.010 -an-av 250.300 1.516 -an-bq 375.900 1.097 -an-bs 375.900 1.097 -ao-ap 200.100 1.808 -ao-aq 301.900 1.698 -ao-bk 683.000 1.453 -ao-bl 683.000 1.453 -ap-bt 375.900 1.097 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-bw 529.500 1.012 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bx 395.700 1.086 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-cb 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cj 403.900 1.082 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bm 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bo 48.700 119.880 -aa-aq-ao 63.200 122.850 -aa-aq-bw 48.800 116.070 -ab-aa-ae 68.800 120.020 -ab-aa-aq 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bo 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bn 48.700 119.880 -af-ad-bn 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bp 47.000 125.540 -ah-ab-bm 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bq 47.700 110.490 -ai-an-bs 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bp 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-bt 43.600 107.150 -ao-ap-bu 43.600 107.150 -ao-ap-bv 43.600 107.150 -ao-aq-bw 44.300 109.920 -ap-ao-aq 90.900 104.320 -ap-ao-bk 93.700 108.610 -ap-ao-bl 93.700 108.610 -aq-ao-bk 123.700 107.210 -aq-ao-bl 123.700 107.210 -av-an-bq 47.300 110.470 -av-an-bs 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bx 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-cb 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -ax-aw-bx 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-by 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-ci 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cj 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-ci 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bf-bj-cn 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cj 64.300 118.470 -bk-ao-bl 128.200 120.050 -bq-an-bs 39.000 107.580 -bt-ap-bu 38.800 108.460 -bt-ap-bv 38.800 108.460 -bu-ap-bv 38.800 108.460 -ck-bj-cm 38.800 108.460 -ck-bj-cn 38.800 108.460 -cm-bj-cn 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 1.930000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bk 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bl 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bp 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bw 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bv 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bv 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bw 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-ap-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-ap-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-ap-bv 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-aq-bw 1 0.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bm 1.100000 180.000 2.0 -ae-af-ad-bn 1.100000 180.000 2.0 -aa-ad-ae-bo 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bp 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bx 1.100000 180.000 2.0 -aw-ay-ax-by 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -av-az-bb-cb 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cj 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.98249 0.28240 -ap 1.90689 0.10780 -aq 1.84027 0.15450 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.71069 0.14630 -bl 1.71069 0.14630 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 0.62100 0.01000 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 0.62100 0.01000 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/25/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/25/vacuum_stxat.mol2 deleted file mode 100644 index cd66c3e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/vacuum_stxat.mol2 +++ /dev/null @@ -1,104 +0,0 @@ -@MOLECULE -LIG -46 49 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.362 -11.970 ca 1 LIG 0.271690 - 2 C2 -6.548 11.802 -10.708 ca 1 LIG -0.266906 - 3 C3 -7.687 10.573 -13.033 ca 1 LIG -0.202092 - 4 C4 -6.953 11.767 -13.105 ca 1 LIG -0.220646 - 5 C5 -7.821 10.009 -11.756 ca 1 LIG 0.062916 - 6 C6 -7.264 10.618 -10.592 ca 1 LIG 0.058029 - 7 C7 -7.633 9.742 -9.510 cc 1 LIG 0.096962 - 8 N1 -8.302 8.733 -9.990 nd 1 LIG -0.423004 - 9 N2 -8.434 8.868 -11.305 na 1 LIG -0.024229 - 10 C8 -7.341 9.876 -8.021 c3 1 LIG 0.031716 - 11 S1 -4.121 13.875 -11.200 s6 1 LIG 1.077461 - 12 C9 -2.919 12.540 -11.768 c3 1 LIG -0.391012 - 13 N3 -5.638 13.543 -12.105 nu 1 LIG -0.634456 - 14 C10 -5.968 10.483 -7.734 ca 1 LIG 0.090587 - 15 C11 -4.812 9.769 -8.049 ca 1 LIG -0.196650 - 16 C12 -3.559 10.324 -7.797 ca 1 LIG -0.196911 - 17 C13 -3.454 11.596 -7.229 ca 1 LIG 0.104908 - 18 C14 -4.613 12.309 -6.908 ca 1 LIG -0.196911 - 19 C15 -5.867 11.754 -7.161 ca 1 LIG -0.196650 - 20 C16 -2.106 12.187 -6.964 cc 1 LIG 0.033353 - 21 C17 -1.774 13.441 -6.464 cd 1 LIG -0.192484 - 22 N4 -0.439 13.498 -6.404 na 1 LIG 0.228699 - 23 N5 0.169 12.415 -6.801 nd 1 LIG -0.436455 - 24 C18 -0.803 11.600 -7.177 cc 1 LIG -0.016860 - 25 C19 0.369 14.614 -5.954 c3 1 LIG -0.204910 - 26 O1 -3.650 15.172 -11.687 o 1 LIG -0.547701 - 27 O2 -4.365 13.675 -9.770 o 1 LIG -0.547701 - 28 H1 -6.119 12.265 -9.843 ha 1 LIG 0.146864 - 29 H2 -8.112 10.114 -13.915 ha 1 LIG 0.148621 - 30 H3 -6.814 12.237 -14.069 ha 1 LIG 0.179092 - 31 H4 -8.932 8.166 -11.846 hn 1 LIG 0.284480 - 32 H5 -7.424 8.916 -7.506 hc 1 LIG 0.040552 - 33 H6 -8.091 10.535 -7.582 hc 1 LIG 0.040552 - 34 H7 -1.969 12.683 -11.249 h1 1 LIG 0.154657 - 35 H8 -2.767 12.624 -12.832 h1 1 LIG 0.154657 - 36 H9 -3.331 11.565 -11.524 h1 1 LIG 0.154657 - 37 H10 -5.906 14.216 -12.808 hn 1 LIG 0.376459 - 38 H11 -4.888 8.786 -8.492 ha 1 LIG 0.136362 - 39 H12 -2.667 9.766 -8.042 ha 1 LIG 0.136719 - 40 H13 -4.538 13.290 -6.466 ha 1 LIG 0.136719 - 41 H14 -6.758 12.312 -6.918 ha 1 LIG 0.136362 - 42 H15 -2.377 14.280 -6.156 h4 1 LIG 0.151269 - 43 H16 -0.599 10.615 -7.576 h4 1 LIG 0.142032 - 44 H17 0.985 14.294 -5.113 h1 1 LIG 0.106401 - 45 H18 -0.262 15.449 -5.648 h1 1 LIG 0.106401 - 46 H19 1.021 14.935 -6.767 h1 1 LIG 0.106401 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 28 1 - 6 3 4 2 - 7 3 5 1 - 8 3 29 1 - 9 4 30 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 31 1 - 17 10 14 1 - 18 10 32 1 - 19 10 33 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 11 27 2 - 24 12 34 1 - 25 12 35 1 - 26 12 36 1 - 27 13 37 1 - 28 14 15 2 - 29 14 19 1 - 30 15 16 1 - 31 15 38 1 - 32 16 17 2 - 33 16 39 1 - 34 17 18 1 - 35 17 20 1 - 36 18 19 2 - 37 18 40 1 - 38 19 41 1 - 39 20 21 2 - 40 20 24 1 - 41 21 22 1 - 42 21 42 1 - 43 22 23 1 - 44 22 25 1 - 45 23 24 2 - 46 24 43 1 - 47 25 44 1 - 48 25 45 1 - 49 25 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/25/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/25/vacuum_sybyl.mol2 deleted file mode 100644 index dab2ec1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/25/vacuum_sybyl.mol2 +++ /dev/null @@ -1,104 +0,0 @@ -@MOLECULE -LIG -46 49 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.362 -11.970 C.aa 1 LIG 0.271690 - 2 C2 -6.548 11.802 -10.708 C.ab 1 LIG -0.266906 - 3 C3 -7.687 10.573 -13.033 C.ad 1 LIG -0.202092 - 4 C4 -6.953 11.767 -13.105 C.ae 1 LIG -0.220646 - 5 C5 -7.821 10.009 -11.756 C.af 1 LIG 0.062916 - 6 C6 -7.264 10.618 -10.592 C.ah 1 LIG 0.058029 - 7 C7 -7.633 9.742 -9.510 C.ai 1 LIG 0.096962 - 8 N1 -8.302 8.733 -9.990 N.aj 1 LIG -0.423004 - 9 N2 -8.434 8.868 -11.305 N.ak 1 LIG -0.024229 - 10 C8 -7.341 9.876 -8.021 C.an 1 LIG 0.031716 - 11 S1 -4.121 13.875 -11.200 S.ao 1 LIG 1.077461 - 12 C9 -2.919 12.540 -11.768 C.ap 1 LIG -0.391012 - 13 N3 -5.638 13.543 -12.105 N.aq 1 LIG -0.634456 - 14 C10 -5.968 10.483 -7.734 C.av 1 LIG 0.090587 - 15 C11 -4.812 9.769 -8.049 C.aw 1 LIG -0.196650 - 16 C12 -3.559 10.324 -7.797 C.ax 1 LIG -0.196911 - 17 C13 -3.454 11.596 -7.229 C.ay 1 LIG 0.104908 - 18 C14 -4.613 12.309 -6.908 C.az 1 LIG -0.196911 - 19 C15 -5.867 11.754 -7.161 C.bb 1 LIG -0.196650 - 20 C16 -2.106 12.187 -6.964 C.bc 1 LIG 0.033353 - 21 C17 -1.774 13.441 -6.464 C.bd 1 LIG -0.192484 - 22 N4 -0.439 13.498 -6.404 N.bf 1 LIG 0.228699 - 23 N5 0.169 12.415 -6.801 N.bg 1 LIG -0.436455 - 24 C18 -0.803 11.600 -7.177 C.bh 1 LIG -0.016860 - 25 C19 0.369 14.614 -5.954 C.bj 1 LIG -0.204910 - 26 O1 -3.650 15.172 -11.687 O.bk 1 LIG -0.547701 - 27 O2 -4.365 13.675 -9.770 O.bl 1 LIG -0.547701 - 28 H1 -6.119 12.265 -9.843 H.bm 1 LIG 0.146864 - 29 H2 -8.112 10.114 -13.915 H.bn 1 LIG 0.148621 - 30 H3 -6.814 12.237 -14.069 H.bo 1 LIG 0.179092 - 31 H4 -8.932 8.166 -11.846 H.bp 1 LIG 0.284480 - 32 H5 -7.424 8.916 -7.506 H.bq 1 LIG 0.040552 - 33 H6 -8.091 10.535 -7.582 H.bs 1 LIG 0.040552 - 34 H7 -1.969 12.683 -11.249 H.bt 1 LIG 0.154657 - 35 H8 -2.767 12.624 -12.832 H.bu 1 LIG 0.154657 - 36 H9 -3.331 11.565 -11.524 H.bv 1 LIG 0.154657 - 37 H10 -5.906 14.216 -12.808 H.bw 1 LIG 0.376459 - 38 H11 -4.888 8.786 -8.492 H.bx 1 LIG 0.136362 - 39 H12 -2.667 9.766 -8.042 H.by 1 LIG 0.136719 - 40 H13 -4.538 13.290 -6.466 H.bz 1 LIG 0.136719 - 41 H14 -6.758 12.312 -6.918 H.cb 1 LIG 0.136362 - 42 H15 -2.377 14.280 -6.156 H.ci 1 LIG 0.151269 - 43 H16 -0.599 10.615 -7.576 H.cj 1 LIG 0.142032 - 44 H17 0.985 14.294 -5.113 H.ck 1 LIG 0.106401 - 45 H18 -0.262 15.449 -5.648 H.cm 1 LIG 0.106401 - 46 H19 1.021 14.935 -6.767 H.cn 1 LIG 0.106401 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 28 1 - 6 3 4 2 - 7 3 5 1 - 8 3 29 1 - 9 4 30 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 31 1 - 17 10 14 1 - 18 10 32 1 - 19 10 33 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 11 27 2 - 24 12 34 1 - 25 12 35 1 - 26 12 36 1 - 27 13 37 1 - 28 14 15 2 - 29 14 19 1 - 30 15 16 1 - 31 15 38 1 - 32 16 17 2 - 33 16 39 1 - 34 17 18 1 - 35 17 20 1 - 36 18 19 2 - 37 18 40 1 - 38 19 41 1 - 39 20 21 2 - 40 20 24 1 - 41 21 22 1 - 42 21 42 1 - 43 22 23 1 - 44 22 25 1 - 45 23 24 2 - 46 24 43 1 - 47 25 44 1 - 48 25 45 1 - 49 25 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/26/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/26/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/26/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/26/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/26/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/26/L2.frcmod deleted file mode 100644 index a9101d4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/L2.frcmod +++ /dev/null @@ -1,419 +0,0 @@ -Force Field parameters of DALLTCCRBXGGIY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 315.200 1.412 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 243.200 1.524 -ao-aq 356.200 1.379 -ao-bk 652.600 1.218 -ap-bm 232.500 1.538 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-bl 263.800 1.462 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bl-bm 232.500 1.538 -bl-cn 375.900 1.097 -bl-ct 375.900 1.097 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-aq-ao 65.700 123.710 -aa-aq-bl 64.800 119.830 -ab-aa-ae 68.800 120.020 -ab-aa-aq 85.600 120.190 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 85.600 120.190 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-bm 65.300 111.040 -ao-ap-bu 47.400 108.770 -ao-ap-bv 47.400 108.770 -ao-aq-bl 65.300 120.690 -ap-ao-aq 84.300 115.180 -ap-ao-bk 84.600 123.200 -ap-bm-bl 64.900 111.510 -ap-bm-cw 46.800 109.800 -ap-bm-da 46.800 109.800 -aq-ao-bk 113.800 123.050 -aq-bl-bm 83.200 111.610 -aq-bl-cn 61.500 108.880 -aq-bl-ct 61.500 108.880 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bl-bm-cw 46.800 109.800 -bl-bm-da 46.800 109.800 -bm-ap-bu 46.800 109.800 -bm-ap-bv 46.800 109.800 -bm-bl-cn 46.900 109.560 -bm-bl-ct 46.900 109.560 -bs-an-bt 39.000 107.580 -bu-ap-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bl-ct 38.800 108.460 -cw-bm-da 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-bl-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-bl 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-bl 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-ap-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-ap-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bl 1 0.500000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bl 1 0.260000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bm-bl-aq 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-bm-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-bm-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bm 1 0.710000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bm 1 0.740000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bm 1 0.030000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bm 1 -0.550000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bv 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bv 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-ap-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-ap-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ap-bm-cw 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ap-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ap-bm-cw 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ap-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -ap-aq-ao-bk 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.71069 0.14630 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/26/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/26/L2.mol2 deleted file mode 100644 index 34099dd..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/L2.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -L2 -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.396 12.316 -12.023 aa 1 L2 0.157209 - 2 C2 -6.548 11.786 -10.739 ab 1 L2 -0.266270 - 3 C3 -7.743 10.528 -13.027 ad 1 L2 -0.204150 - 4 C4 -7.003 11.699 -13.137 ae 1 L2 -0.206550 - 5 C5 -7.841 9.989 -11.744 af 1 L2 0.063487 - 6 C6 -7.267 10.606 -10.599 ah 1 L2 0.053672 - 7 C7 -7.628 9.741 -9.502 ai 1 L2 0.096234 - 8 N1 -8.289 8.720 -9.971 aj 1 L2 -0.422622 - 9 N2 -8.436 8.849 -11.285 ak 1 L2 -0.026306 - 10 C8 -7.340 9.886 -8.021 an 1 L2 0.037251 - 11 C9 -5.470 14.216 -13.332 ao 1 L2 0.653430 - 12 C10 -4.522 15.346 -13.004 ap 1 L2 -0.096252 - 13 N3 -5.581 13.470 -12.177 aq 1 L2 -0.278576 - 14 C11 -5.963 10.485 -7.736 av 1 L2 0.093943 - 15 C12 -5.854 11.756 -7.162 aw 1 L2 -0.194359 - 16 C13 -4.595 12.306 -6.916 ax 1 L2 -0.194992 - 17 C14 -3.445 11.585 -7.238 ay 1 L2 0.105850 - 18 C15 -3.556 10.312 -7.804 az 1 L2 -0.194992 - 19 C16 -4.813 9.765 -8.053 bb 1 L2 -0.194359 - 20 C17 -2.091 12.163 -6.978 bc 1 L2 0.035372 - 21 C18 -1.740 13.421 -6.500 bd 1 L2 -0.192778 - 22 N4 -0.401 13.456 -6.436 bf 1 L2 0.225881 - 23 N5 0.186 12.350 -6.808 bg 1 L2 -0.439130 - 24 C19 -0.802 11.547 -7.168 bh 1 L2 -0.016240 - 25 C20 0.433 14.567 -6.005 bj 1 L2 -0.203622 - 26 O1 -6.013 14.033 -14.416 bk 1 L2 -0.609495 - 27 C21 -4.679 13.977 -11.130 bl 1 L2 0.029616 - 28 C22 -4.083 15.256 -11.588 bm 1 L2 -0.029709 - 29 H1 -6.096 12.266 -9.883 bn 1 L2 0.134436 - 30 H2 -8.187 10.058 -13.886 bo 1 L2 0.142672 - 31 H3 -6.880 12.112 -14.115 bp 1 L2 0.190021 - 32 H4 -8.922 8.140 -11.821 bq 1 L2 0.281906 - 33 H5 -8.099 10.540 -7.590 bs 1 L2 0.029287 - 34 H6 -7.436 8.923 -7.517 bt 1 L2 0.029287 - 35 H7 -4.954 16.310 -13.267 bu 1 L2 0.048592 - 36 H8 -3.682 15.220 -13.654 bv 1 L2 0.048592 - 37 H9 -6.741 12.317 -6.913 bw 1 L2 0.136330 - 38 H10 -4.513 13.287 -6.474 bx 1 L2 0.135908 - 39 H11 -2.670 9.749 -8.052 by 1 L2 0.135908 - 40 H12 -4.894 8.783 -8.496 bz 1 L2 0.136330 - 41 H13 -2.328 14.281 -6.211 cb 1 L2 0.149797 - 42 H14 -0.619 10.548 -7.537 ci 1 L2 0.142624 - 43 H15 1.098 14.861 -6.819 cj 1 L2 0.104702 - 44 H16 1.041 14.258 -5.155 ck 1 L2 0.104702 - 45 H17 -0.178 15.422 -5.719 cm 1 L2 0.104702 - 46 H18 -5.166 14.095 -10.164 cn 1 L2 0.052177 - 47 H19 -3.886 13.242 -10.964 ct 1 L2 0.052177 - 48 H20 -2.993 15.312 -11.470 cw 1 L2 0.029154 - 49 H21 -4.545 16.048 -11.023 da 1 L2 0.029154 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 12 28 1 - 24 12 35 1 - 25 12 36 1 - 26 13 27 1 - 27 14 15 2 - 28 14 19 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 16 38 1 - 33 17 18 1 - 34 17 20 1 - 35 18 19 2 - 36 18 39 1 - 37 19 40 1 - 38 20 21 2 - 39 20 24 1 - 40 21 22 1 - 41 21 41 1 - 42 22 23 1 - 43 22 25 1 - 44 23 24 2 - 45 24 42 1 - 46 25 43 1 - 47 25 44 1 - 48 25 45 1 - 49 27 28 1 - 50 27 46 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/26/leaprc_header b/atm/cdk8/002_ffengine/forcefield/26/leaprc_header deleted file mode 100644 index 42b9f8a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/leaprc_header +++ /dev/null @@ -1,52 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "C" "sp2" } - { "ap" "C" "sp3" } - { "aq" "N" "sp3" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "O" "sp2" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/26/ligand.ac b/atm/cdk8/002_ffengine/forcefield/26/ligand.ac deleted file mode 100644 index ee8bcf4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/ligand.ac +++ /dev/null @@ -1,104 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O1 -ATOM 1 C1 MOL 1 -6.396 12.316 -12.023 0.000000 ca -ATOM 2 C2 MOL 1 -6.548 11.786 -10.739 0.000000 ca -ATOM 3 C3 MOL 1 -7.743 10.528 -13.027 0.000000 ca -ATOM 4 C4 MOL 1 -7.003 11.699 -13.137 0.000000 ca -ATOM 5 C5 MOL 1 -7.841 9.989 -11.744 0.000000 ca -ATOM 6 C6 MOL 1 -7.267 10.606 -10.599 0.000000 ca -ATOM 7 C7 MOL 1 -7.628 9.741 -9.502 0.000000 cc -ATOM 8 N1 MOL 1 -8.289 8.720 -9.971 0.000000 nd -ATOM 9 N2 MOL 1 -8.436 8.849 -11.285 0.000000 na -ATOM 10 C8 MOL 1 -7.340 9.886 -8.021 0.000000 c3 -ATOM 11 C9 MOL 1 -5.470 14.216 -13.332 0.000000 c -ATOM 12 C10 MOL 1 -4.522 15.346 -13.004 0.000000 c3 -ATOM 13 N3 MOL 1 -5.581 13.470 -12.177 0.000000 n -ATOM 14 C11 MOL 1 -5.963 10.485 -7.736 0.000000 ca -ATOM 15 C12 MOL 1 -5.854 11.756 -7.162 0.000000 ca -ATOM 16 C13 MOL 1 -4.595 12.306 -6.916 0.000000 ca -ATOM 17 C14 MOL 1 -3.445 11.585 -7.238 0.000000 ca -ATOM 18 C15 MOL 1 -3.556 10.312 -7.804 0.000000 ca -ATOM 19 C16 MOL 1 -4.813 9.765 -8.053 0.000000 ca -ATOM 20 C17 MOL 1 -2.091 12.163 -6.978 0.000000 cc -ATOM 21 C18 MOL 1 -1.740 13.421 -6.500 0.000000 cd -ATOM 22 N4 MOL 1 -0.401 13.456 -6.436 0.000000 na -ATOM 23 N5 MOL 1 0.186 12.350 -6.808 0.000000 nd -ATOM 24 C19 MOL 1 -0.802 11.547 -7.168 0.000000 cc -ATOM 25 C20 MOL 1 0.433 14.567 -6.005 0.000000 c3 -ATOM 26 O1 MOL 1 -6.013 14.033 -14.416 0.000000 o -ATOM 27 C21 MOL 1 -4.679 13.977 -11.130 0.000000 c3 -ATOM 28 C22 MOL 1 -4.083 15.256 -11.588 0.000000 c3 -ATOM 29 H1 MOL 1 -6.096 12.266 -9.883 0.000000 ha -ATOM 30 H2 MOL 1 -8.187 10.058 -13.886 0.000000 ha -ATOM 31 H3 MOL 1 -6.880 12.112 -14.115 0.000000 ha -ATOM 32 H4 MOL 1 -8.922 8.140 -11.821 0.000000 hn -ATOM 33 H5 MOL 1 -8.099 10.540 -7.590 0.000000 hc -ATOM 34 H6 MOL 1 -7.436 8.923 -7.517 0.000000 hc -ATOM 35 H7 MOL 1 -4.954 16.310 -13.267 0.000000 hc -ATOM 36 H8 MOL 1 -3.682 15.220 -13.654 0.000000 hc -ATOM 37 H9 MOL 1 -6.741 12.317 -6.913 0.000000 ha -ATOM 38 H10 MOL 1 -4.513 13.287 -6.474 0.000000 ha -ATOM 39 H11 MOL 1 -2.670 9.749 -8.052 0.000000 ha -ATOM 40 H12 MOL 1 -4.894 8.783 -8.496 0.000000 ha -ATOM 41 H13 MOL 1 -2.328 14.281 -6.211 0.000000 h4 -ATOM 42 H14 MOL 1 -0.619 10.548 -7.537 0.000000 h4 -ATOM 43 H15 MOL 1 1.098 14.861 -6.819 0.000000 h1 -ATOM 44 H16 MOL 1 1.041 14.258 -5.155 0.000000 h1 -ATOM 45 H17 MOL 1 -0.178 15.422 -5.719 0.000000 h1 -ATOM 46 H18 MOL 1 -5.166 14.095 -10.164 0.000000 h1 -ATOM 47 H19 MOL 1 -3.886 13.242 -10.964 0.000000 h1 -ATOM 48 H20 MOL 1 -2.993 15.312 -11.470 0.000000 hc -ATOM 49 H21 MOL 1 -4.545 16.048 -11.023 0.000000 hc -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 13 1 C1 N3 -BOND 4 2 6 8 C2 C6 -BOND 5 2 29 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 30 1 C3 H2 -BOND 9 4 31 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 32 1 N2 H4 -BOND 17 10 14 1 C8 C11 -BOND 18 10 33 1 C8 H5 -BOND 19 10 34 1 C8 H6 -BOND 20 11 12 1 C9 C10 -BOND 21 11 13 1 C9 N3 -BOND 22 11 26 2 C9 O1 -BOND 23 12 28 1 C10 C22 -BOND 24 12 35 1 C10 H7 -BOND 25 12 36 1 C10 H8 -BOND 26 13 27 1 N3 C21 -BOND 27 14 15 7 C11 C12 -BOND 28 14 19 8 C11 C16 -BOND 29 15 16 8 C12 C13 -BOND 30 15 37 1 C12 H9 -BOND 31 16 17 7 C13 C14 -BOND 32 16 38 1 C13 H10 -BOND 33 17 18 8 C14 C15 -BOND 34 17 20 1 C14 C17 -BOND 35 18 19 7 C15 C16 -BOND 36 18 39 1 C15 H11 -BOND 37 19 40 1 C16 H12 -BOND 38 20 21 8 C17 C18 -BOND 39 20 24 7 C17 C19 -BOND 40 21 22 7 C18 N4 -BOND 41 21 41 1 C18 H13 -BOND 42 22 23 7 N4 N5 -BOND 43 22 25 1 N4 C20 -BOND 44 23 24 8 N5 C19 -BOND 45 24 42 1 C19 H14 -BOND 46 25 43 1 C20 H15 -BOND 47 25 44 1 C20 H16 -BOND 48 25 45 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 46 1 C21 H18 -BOND 51 27 47 1 C21 H19 -BOND 52 28 48 1 C22 H20 -BOND 53 28 49 1 C22 H21 diff --git a/atm/cdk8/002_ffengine/forcefield/26/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/26/ligand.stxff deleted file mode 100644 index 94d55df..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/ligand.stxff +++ /dev/null @@ -1,178 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca n harmonic 1.412 315.20 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c c3 harmonic 1.524 243.20 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c n ca harmonic 123.710 65.700 gaff nan nan -angleterm c3 n ca harmonic 119.830 64.800 gaff nan nan -angleterm ca ca n harmonic 120.190 85.600 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm c c3 c3 harmonic 111.040 65.300 gaff nan nan -angleterm c c3 hc harmonic 108.770 47.400 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 c n harmonic 115.180 84.300 gaff nan nan -angleterm c3 c o harmonic 123.200 84.600 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca n c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca n c3 amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c c3 c3 c3 amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm c c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c n ca amber 0.0000 0.7500 0.5000 0.0000 gaff nan nan -dihedralterm c3 c n c3 amber 0.5000 0.2600 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca n amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca n amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c c3 c3 amber 0.0000 0.7100 0.0000 0.0000 gaff nan nan -dihedralterm n c c3 hc amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 n amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm hc c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm o c c3 c3 amber 0.7400 0.0300 -0.5500 0.0000 gaff nan nan -dihedralterm o c c3 hc amber 0.8300 0.0000 -0.0400 0.0000 gaff nan nan -dihedralterm o c n ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm hc c3 c3 hc amber 0.0000 0.0000 0.1200 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ca ca ca n amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c3 n c o amber 10.5 gaff nan nan -improperterm c c3 n ca amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/26/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/26/vacuum.frcmod deleted file mode 100644 index a9101d4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/vacuum.frcmod +++ /dev/null @@ -1,419 +0,0 @@ -Force Field parameters of DALLTCCRBXGGIY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 315.200 1.412 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 243.200 1.524 -ao-aq 356.200 1.379 -ao-bk 652.600 1.218 -ap-bm 232.500 1.538 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-bl 263.800 1.462 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bl-bm 232.500 1.538 -bl-cn 375.900 1.097 -bl-ct 375.900 1.097 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-aq-ao 65.700 123.710 -aa-aq-bl 64.800 119.830 -ab-aa-ae 68.800 120.020 -ab-aa-aq 85.600 120.190 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 85.600 120.190 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-bm 65.300 111.040 -ao-ap-bu 47.400 108.770 -ao-ap-bv 47.400 108.770 -ao-aq-bl 65.300 120.690 -ap-ao-aq 84.300 115.180 -ap-ao-bk 84.600 123.200 -ap-bm-bl 64.900 111.510 -ap-bm-cw 46.800 109.800 -ap-bm-da 46.800 109.800 -aq-ao-bk 113.800 123.050 -aq-bl-bm 83.200 111.610 -aq-bl-cn 61.500 108.880 -aq-bl-ct 61.500 108.880 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 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SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-bl 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 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0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bm 1 0.740000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bm 1 0.030000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bm 1 -0.550000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bv 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bv 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-ap-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-ap-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ap-bm-cw 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ap-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ap-bm-cw 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ap-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -ap-aq-ao-bk 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.71069 0.14630 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/26/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/26/vacuum.mol2 deleted file mode 100644 index 6131f04..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/vacuum.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.396 12.316 -12.023 aa 1 LIG 0.157209 - 2 C2 -6.548 11.786 -10.739 ab 1 LIG -0.266270 - 3 C3 -7.743 10.528 -13.027 ad 1 LIG -0.204150 - 4 C4 -7.003 11.699 -13.137 ae 1 LIG -0.206550 - 5 C5 -7.841 9.989 -11.744 af 1 LIG 0.063487 - 6 C6 -7.267 10.606 -10.599 ah 1 LIG 0.053672 - 7 C7 -7.628 9.741 -9.502 ai 1 LIG 0.096234 - 8 N1 -8.289 8.720 -9.971 aj 1 LIG -0.422622 - 9 N2 -8.436 8.849 -11.285 ak 1 LIG -0.026306 - 10 C8 -7.340 9.886 -8.021 an 1 LIG 0.037251 - 11 C9 -5.470 14.216 -13.332 ao 1 LIG 0.653430 - 12 C10 -4.522 15.346 -13.004 ap 1 LIG -0.096252 - 13 N3 -5.581 13.470 -12.177 aq 1 LIG -0.278576 - 14 C11 -5.963 10.485 -7.736 av 1 LIG 0.093943 - 15 C12 -5.854 11.756 -7.162 aw 1 LIG -0.194359 - 16 C13 -4.595 12.306 -6.916 ax 1 LIG -0.194992 - 17 C14 -3.445 11.585 -7.238 ay 1 LIG 0.105850 - 18 C15 -3.556 10.312 -7.804 az 1 LIG -0.194992 - 19 C16 -4.813 9.765 -8.053 bb 1 LIG -0.194359 - 20 C17 -2.091 12.163 -6.978 bc 1 LIG 0.035372 - 21 C18 -1.740 13.421 -6.500 bd 1 LIG -0.192778 - 22 N4 -0.401 13.456 -6.436 bf 1 LIG 0.225881 - 23 N5 0.186 12.350 -6.808 bg 1 LIG -0.439130 - 24 C19 -0.802 11.547 -7.168 bh 1 LIG -0.016240 - 25 C20 0.433 14.567 -6.005 bj 1 LIG -0.203622 - 26 O1 -6.013 14.033 -14.416 bk 1 LIG -0.609495 - 27 C21 -4.679 13.977 -11.130 bl 1 LIG 0.029616 - 28 C22 -4.083 15.256 -11.588 bm 1 LIG -0.029709 - 29 H1 -6.096 12.266 -9.883 bn 1 LIG 0.134436 - 30 H2 -8.187 10.058 -13.886 bo 1 LIG 0.142672 - 31 H3 -6.880 12.112 -14.115 bp 1 LIG 0.190021 - 32 H4 -8.922 8.140 -11.821 bq 1 LIG 0.281906 - 33 H5 -8.099 10.540 -7.590 bs 1 LIG 0.029287 - 34 H6 -7.436 8.923 -7.517 bt 1 LIG 0.029287 - 35 H7 -4.954 16.310 -13.267 bu 1 LIG 0.048592 - 36 H8 -3.682 15.220 -13.654 bv 1 LIG 0.048592 - 37 H9 -6.741 12.317 -6.913 bw 1 LIG 0.136330 - 38 H10 -4.513 13.287 -6.474 bx 1 LIG 0.135908 - 39 H11 -2.670 9.749 -8.052 by 1 LIG 0.135908 - 40 H12 -4.894 8.783 -8.496 bz 1 LIG 0.136330 - 41 H13 -2.328 14.281 -6.211 cb 1 LIG 0.149797 - 42 H14 -0.619 10.548 -7.537 ci 1 LIG 0.142624 - 43 H15 1.098 14.861 -6.819 cj 1 LIG 0.104702 - 44 H16 1.041 14.258 -5.155 ck 1 LIG 0.104702 - 45 H17 -0.178 15.422 -5.719 cm 1 LIG 0.104702 - 46 H18 -5.166 14.095 -10.164 cn 1 LIG 0.052177 - 47 H19 -3.886 13.242 -10.964 ct 1 LIG 0.052177 - 48 H20 -2.993 15.312 -11.470 cw 1 LIG 0.029154 - 49 H21 -4.545 16.048 -11.023 da 1 LIG 0.029154 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 12 28 1 - 24 12 35 1 - 25 12 36 1 - 26 13 27 1 - 27 14 15 2 - 28 14 19 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 16 38 1 - 33 17 18 1 - 34 17 20 1 - 35 18 19 2 - 36 18 39 1 - 37 19 40 1 - 38 20 21 2 - 39 20 24 1 - 40 21 22 1 - 41 21 41 1 - 42 22 23 1 - 43 22 25 1 - 44 23 24 2 - 45 24 42 1 - 46 25 43 1 - 47 25 44 1 - 48 25 45 1 - 49 27 28 1 - 50 27 46 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/26/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/26/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/26/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/26/vacuum_gaff.frcmod deleted file mode 100644 index a9101d4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/vacuum_gaff.frcmod +++ /dev/null @@ -1,419 +0,0 @@ -Force Field parameters of DALLTCCRBXGGIY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-aq 315.200 1.412 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 243.200 1.524 -ao-aq 356.200 1.379 -ao-bk 652.600 1.218 -ap-bm 232.500 1.538 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-bl 263.800 1.462 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bl-bm 232.500 1.538 -bl-cn 375.900 1.097 -bl-ct 375.900 1.097 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-aq-ao 65.700 123.710 -aa-aq-bl 64.800 119.830 -ab-aa-ae 68.800 120.020 -ab-aa-aq 85.600 120.190 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-aq 85.600 120.190 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-bm 65.300 111.040 -ao-ap-bu 47.400 108.770 -ao-ap-bv 47.400 108.770 -ao-aq-bl 65.300 120.690 -ap-ao-aq 84.300 115.180 -ap-ao-bk 84.600 123.200 -ap-bm-bl 64.900 111.510 -ap-bm-cw 46.800 109.800 -ap-bm-da 46.800 109.800 -aq-ao-bk 113.800 123.050 -aq-bl-bm 83.200 111.610 -aq-bl-cn 61.500 108.880 -aq-bl-ct 61.500 108.880 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bl-bm-cw 46.800 109.800 -bl-bm-da 46.800 109.800 -bm-ap-bu 46.800 109.800 -bm-ap-bv 46.800 109.800 -bm-bl-cn 46.900 109.560 -bm-bl-ct 46.900 109.560 -bs-an-bt 39.000 107.580 -bu-ap-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bl-ct 38.800 108.460 -cw-bm-da 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-ap 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-aq-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-bl-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aq-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aq-bl 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-ao 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-aq-bl 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-ap-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-ap-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aq-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bl 1 0.500000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-aq-bl 1 0.260000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bm-bl-aq 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-bm-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-bm-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bm 1 0.710000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bm 1 0.740000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bm 1 0.030000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bm 1 -0.550000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bu 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bv 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-ao-ap-bv 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-aq-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-ap-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-ap-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ap-bm-cw 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ap-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ap-bm-cw 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ap-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-aq 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -ap-aq-ao-bk 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.71069 0.14630 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/26/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/26/vacuum_stxat.mol2 deleted file mode 100644 index 8f2e008..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/vacuum_stxat.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.396 12.316 -12.023 ca 1 LIG 0.157209 - 2 C2 -6.548 11.786 -10.739 ca 1 LIG -0.266270 - 3 C3 -7.743 10.528 -13.027 ca 1 LIG -0.204150 - 4 C4 -7.003 11.699 -13.137 ca 1 LIG -0.206550 - 5 C5 -7.841 9.989 -11.744 ca 1 LIG 0.063487 - 6 C6 -7.267 10.606 -10.599 ca 1 LIG 0.053672 - 7 C7 -7.628 9.741 -9.502 cc 1 LIG 0.096234 - 8 N1 -8.289 8.720 -9.971 nd 1 LIG -0.422622 - 9 N2 -8.436 8.849 -11.285 na 1 LIG -0.026306 - 10 C8 -7.340 9.886 -8.021 c3 1 LIG 0.037251 - 11 C9 -5.470 14.216 -13.332 c 1 LIG 0.653430 - 12 C10 -4.522 15.346 -13.004 c3 1 LIG -0.096252 - 13 N3 -5.581 13.470 -12.177 n 1 LIG -0.278576 - 14 C11 -5.963 10.485 -7.736 ca 1 LIG 0.093943 - 15 C12 -5.854 11.756 -7.162 ca 1 LIG -0.194359 - 16 C13 -4.595 12.306 -6.916 ca 1 LIG -0.194992 - 17 C14 -3.445 11.585 -7.238 ca 1 LIG 0.105850 - 18 C15 -3.556 10.312 -7.804 ca 1 LIG -0.194992 - 19 C16 -4.813 9.765 -8.053 ca 1 LIG -0.194359 - 20 C17 -2.091 12.163 -6.978 cc 1 LIG 0.035372 - 21 C18 -1.740 13.421 -6.500 cd 1 LIG -0.192778 - 22 N4 -0.401 13.456 -6.436 na 1 LIG 0.225881 - 23 N5 0.186 12.350 -6.808 nd 1 LIG -0.439130 - 24 C19 -0.802 11.547 -7.168 cc 1 LIG -0.016240 - 25 C20 0.433 14.567 -6.005 c3 1 LIG -0.203622 - 26 O1 -6.013 14.033 -14.416 o 1 LIG -0.609495 - 27 C21 -4.679 13.977 -11.130 c3 1 LIG 0.029616 - 28 C22 -4.083 15.256 -11.588 c3 1 LIG -0.029709 - 29 H1 -6.096 12.266 -9.883 ha 1 LIG 0.134436 - 30 H2 -8.187 10.058 -13.886 ha 1 LIG 0.142672 - 31 H3 -6.880 12.112 -14.115 ha 1 LIG 0.190021 - 32 H4 -8.922 8.140 -11.821 hn 1 LIG 0.281906 - 33 H5 -8.099 10.540 -7.590 hc 1 LIG 0.029287 - 34 H6 -7.436 8.923 -7.517 hc 1 LIG 0.029287 - 35 H7 -4.954 16.310 -13.267 hc 1 LIG 0.048592 - 36 H8 -3.682 15.220 -13.654 hc 1 LIG 0.048592 - 37 H9 -6.741 12.317 -6.913 ha 1 LIG 0.136330 - 38 H10 -4.513 13.287 -6.474 ha 1 LIG 0.135908 - 39 H11 -2.670 9.749 -8.052 ha 1 LIG 0.135908 - 40 H12 -4.894 8.783 -8.496 ha 1 LIG 0.136330 - 41 H13 -2.328 14.281 -6.211 h4 1 LIG 0.149797 - 42 H14 -0.619 10.548 -7.537 h4 1 LIG 0.142624 - 43 H15 1.098 14.861 -6.819 h1 1 LIG 0.104702 - 44 H16 1.041 14.258 -5.155 h1 1 LIG 0.104702 - 45 H17 -0.178 15.422 -5.719 h1 1 LIG 0.104702 - 46 H18 -5.166 14.095 -10.164 h1 1 LIG 0.052177 - 47 H19 -3.886 13.242 -10.964 h1 1 LIG 0.052177 - 48 H20 -2.993 15.312 -11.470 hc 1 LIG 0.029154 - 49 H21 -4.545 16.048 -11.023 hc 1 LIG 0.029154 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 12 28 1 - 24 12 35 1 - 25 12 36 1 - 26 13 27 1 - 27 14 15 2 - 28 14 19 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 16 38 1 - 33 17 18 1 - 34 17 20 1 - 35 18 19 2 - 36 18 39 1 - 37 19 40 1 - 38 20 21 2 - 39 20 24 1 - 40 21 22 1 - 41 21 41 1 - 42 22 23 1 - 43 22 25 1 - 44 23 24 2 - 45 24 42 1 - 46 25 43 1 - 47 25 44 1 - 48 25 45 1 - 49 27 28 1 - 50 27 46 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/26/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/26/vacuum_sybyl.mol2 deleted file mode 100644 index e6a61c7..0000000 --- a/atm/cdk8/002_ffengine/forcefield/26/vacuum_sybyl.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.396 12.316 -12.023 C.aa 1 LIG 0.157209 - 2 C2 -6.548 11.786 -10.739 C.ab 1 LIG -0.266270 - 3 C3 -7.743 10.528 -13.027 C.ad 1 LIG -0.204150 - 4 C4 -7.003 11.699 -13.137 C.ae 1 LIG -0.206550 - 5 C5 -7.841 9.989 -11.744 C.af 1 LIG 0.063487 - 6 C6 -7.267 10.606 -10.599 C.ah 1 LIG 0.053672 - 7 C7 -7.628 9.741 -9.502 C.ai 1 LIG 0.096234 - 8 N1 -8.289 8.720 -9.971 N.aj 1 LIG -0.422622 - 9 N2 -8.436 8.849 -11.285 N.ak 1 LIG -0.026306 - 10 C8 -7.340 9.886 -8.021 C.an 1 LIG 0.037251 - 11 C9 -5.470 14.216 -13.332 C.ao 1 LIG 0.653430 - 12 C10 -4.522 15.346 -13.004 C.ap 1 LIG -0.096252 - 13 N3 -5.581 13.470 -12.177 N.aq 1 LIG -0.278576 - 14 C11 -5.963 10.485 -7.736 C.av 1 LIG 0.093943 - 15 C12 -5.854 11.756 -7.162 C.aw 1 LIG -0.194359 - 16 C13 -4.595 12.306 -6.916 C.ax 1 LIG -0.194992 - 17 C14 -3.445 11.585 -7.238 C.ay 1 LIG 0.105850 - 18 C15 -3.556 10.312 -7.804 C.az 1 LIG -0.194992 - 19 C16 -4.813 9.765 -8.053 C.bb 1 LIG -0.194359 - 20 C17 -2.091 12.163 -6.978 C.bc 1 LIG 0.035372 - 21 C18 -1.740 13.421 -6.500 C.bd 1 LIG -0.192778 - 22 N4 -0.401 13.456 -6.436 N.bf 1 LIG 0.225881 - 23 N5 0.186 12.350 -6.808 N.bg 1 LIG -0.439130 - 24 C19 -0.802 11.547 -7.168 C.bh 1 LIG -0.016240 - 25 C20 0.433 14.567 -6.005 C.bj 1 LIG -0.203622 - 26 O1 -6.013 14.033 -14.416 O.bk 1 LIG -0.609495 - 27 C21 -4.679 13.977 -11.130 C.bl 1 LIG 0.029616 - 28 C22 -4.083 15.256 -11.588 C.bm 1 LIG -0.029709 - 29 H1 -6.096 12.266 -9.883 H.bn 1 LIG 0.134436 - 30 H2 -8.187 10.058 -13.886 H.bo 1 LIG 0.142672 - 31 H3 -6.880 12.112 -14.115 H.bp 1 LIG 0.190021 - 32 H4 -8.922 8.140 -11.821 H.bq 1 LIG 0.281906 - 33 H5 -8.099 10.540 -7.590 H.bs 1 LIG 0.029287 - 34 H6 -7.436 8.923 -7.517 H.bt 1 LIG 0.029287 - 35 H7 -4.954 16.310 -13.267 H.bu 1 LIG 0.048592 - 36 H8 -3.682 15.220 -13.654 H.bv 1 LIG 0.048592 - 37 H9 -6.741 12.317 -6.913 H.bw 1 LIG 0.136330 - 38 H10 -4.513 13.287 -6.474 H.bx 1 LIG 0.135908 - 39 H11 -2.670 9.749 -8.052 H.by 1 LIG 0.135908 - 40 H12 -4.894 8.783 -8.496 H.bz 1 LIG 0.136330 - 41 H13 -2.328 14.281 -6.211 H.cb 1 LIG 0.149797 - 42 H14 -0.619 10.548 -7.537 H.ci 1 LIG 0.142624 - 43 H15 1.098 14.861 -6.819 H.cj 1 LIG 0.104702 - 44 H16 1.041 14.258 -5.155 H.ck 1 LIG 0.104702 - 45 H17 -0.178 15.422 -5.719 H.cm 1 LIG 0.104702 - 46 H18 -5.166 14.095 -10.164 H.cn 1 LIG 0.052177 - 47 H19 -3.886 13.242 -10.964 H.ct 1 LIG 0.052177 - 48 H20 -2.993 15.312 -11.470 H.cw 1 LIG 0.029154 - 49 H21 -4.545 16.048 -11.023 H.da 1 LIG 0.029154 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 13 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 13 1 - 22 11 26 2 - 23 12 28 1 - 24 12 35 1 - 25 12 36 1 - 26 13 27 1 - 27 14 15 2 - 28 14 19 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 16 38 1 - 33 17 18 1 - 34 17 20 1 - 35 18 19 2 - 36 18 39 1 - 37 19 40 1 - 38 20 21 2 - 39 20 24 1 - 40 21 22 1 - 41 21 41 1 - 42 22 23 1 - 43 22 25 1 - 44 23 24 2 - 45 24 42 1 - 46 25 43 1 - 47 25 44 1 - 48 25 45 1 - 49 27 28 1 - 50 27 46 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/27/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/27/L1.frcmod deleted file mode 100644 index ca91602..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/L1.frcmod +++ /dev/null @@ -1,429 +0,0 @@ -Force Field parameters of CISPMBXZQNYLKC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 347.100 1.386 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 261.800 1.464 -ao-bv 529.500 1.012 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bw 395.700 1.086 -av-aw 378.600 1.398 -av-bx 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-bz 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-cb 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-ci 403.900 1.082 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 232.500 1.538 -bh-cn 375.900 1.097 -bh-ct 375.900 1.097 -bj-bk 263.800 1.462 -bj-cw 375.900 1.097 -bj-da 375.900 1.097 -bk-bl 356.200 1.379 -bk-db 527.300 1.013 -bl-bm 652.600 1.218 -bl-bn 243.200 1.524 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bn-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ao-bh 65.200 119.980 -aa-ao-bv 48.800 116.070 -ab-aa-ae 68.800 120.020 -ab-aa-ao 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 83.500 110.460 -ao-bh-cn 61.200 109.790 -ao-bh-ct 61.200 109.790 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bw 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bz 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bx 48.700 119.880 -av-aq-bw 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bx 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bz 48.700 119.880 -ay-ax-by 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-cb 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-ci 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-cb 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bc-bg-cm 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-ci 64.300 118.470 -bh-ao-bv 46.400 115.990 -bh-bj-bk 83.200 111.610 -bh-bj-cw 46.900 109.560 -bh-bj-da 46.900 109.560 -bj-bh-cn 46.900 109.560 -bj-bh-ct 46.900 109.560 -bj-bk-bl 65.300 120.690 -bj-bk-db 46.100 117.680 -bk-bj-cw 61.500 108.880 -bk-bj-da 61.500 108.880 -bk-bl-bm 113.800 123.050 -bk-bl-bn 84.300 115.180 -bl-bk-db 48.700 117.550 -bl-bn-dc 47.400 108.770 -bl-bn-dd 47.400 108.770 -bl-bn-de 47.400 108.770 -bm-bl-bn 84.600 123.200 -bt-an-bu 39.000 107.580 -cj-bg-ck 38.800 108.460 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-10.132 bl 1 L1 0.737549 - 28 O1 -2.502 14.044 -9.208 bm 1 L1 -0.627461 - 29 C22 -0.287 14.349 -10.036 bn 1 L1 -0.337294 - 30 H1 -6.045 12.249 -9.838 bo 1 L1 0.148925 - 31 H2 -8.125 10.107 -13.912 bp 1 L1 0.129091 - 32 H3 -6.819 12.240 -14.056 bq 1 L1 0.134265 - 33 H4 -8.925 8.169 -11.845 bs 1 L1 0.273658 - 34 H5 -8.089 10.540 -7.586 bt 1 L1 0.032446 - 35 H6 -7.426 8.909 -7.500 bu 1 L1 0.032446 - 36 H7 -5.350 13.742 -13.171 bv 1 L1 0.354645 - 37 H8 -6.754 12.321 -6.928 bw 1 L1 0.134020 - 38 H9 -4.511 13.285 -6.462 bx 1 L1 0.138991 - 39 H10 -2.670 9.754 -8.034 by 1 L1 0.138991 - 40 H11 -4.899 8.787 -8.499 bz 1 L1 0.134020 - 41 H12 -2.319 14.273 -6.170 cb 1 L1 0.145660 - 42 H13 -0.595 10.561 -7.543 ci 1 L1 0.167606 - 43 H14 -0.198 15.434 -5.733 cj 1 L1 0.101186 - 44 H15 1.077 14.859 -6.824 ck 1 L1 0.101186 - 45 H16 1.024 14.277 -5.167 cm 1 L1 0.101186 - 46 H17 -4.084 13.022 -10.924 cn 1 L1 0.037725 - 47 H18 -5.151 14.014 -10.118 ct 1 L1 0.037725 - 48 H19 -4.143 15.963 -10.806 cw 1 L1 0.061524 - 49 H20 -3.912 15.419 -12.392 da 1 L1 0.061524 - 50 H21 -1.718 15.324 -11.987 db 1 L1 0.294630 - 51 H22 0.161 14.806 -10.907 dc 1 L1 0.100459 - 52 H23 0.054 13.310 -9.961 dd 1 L1 0.100459 - 53 H24 0.077 14.891 -9.154 de 1 L1 0.100459 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 1 - 21 11 36 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 37 1 - 26 14 15 2 - 27 14 38 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 39 1 - 32 17 40 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 41 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 42 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 1 - 45 24 46 1 - 46 24 47 1 - 47 25 26 1 - 48 25 48 1 - 49 25 49 1 - 50 26 27 1 - 51 26 50 1 - 52 27 28 2 - 53 27 29 1 - 54 29 51 1 - 55 29 52 1 - 56 29 53 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/27/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/27/L2.frcmod deleted file mode 100644 index ca91602..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/L2.frcmod +++ /dev/null @@ -1,429 +0,0 @@ -Force Field parameters of CISPMBXZQNYLKC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 347.100 1.386 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 261.800 1.464 -ao-bv 529.500 1.012 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bw 395.700 1.086 -av-aw 378.600 1.398 -av-bx 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-bz 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-cb 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-ci 403.900 1.082 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 232.500 1.538 -bh-cn 375.900 1.097 -bh-ct 375.900 1.097 -bj-bk 263.800 1.462 -bj-cw 375.900 1.097 -bj-da 375.900 1.097 -bk-bl 356.200 1.379 -bk-db 527.300 1.013 -bl-bm 652.600 1.218 -bl-bn 243.200 1.524 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bn-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ao-bh 65.200 119.980 -aa-ao-bv 48.800 116.070 -ab-aa-ae 68.800 120.020 -ab-aa-ao 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 83.500 110.460 -ao-bh-cn 61.200 109.790 -ao-bh-ct 61.200 109.790 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bw 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bz 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bx 48.700 119.880 -av-aq-bw 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bx 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bz 48.700 119.880 -ay-ax-by 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-cb 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-ci 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-cb 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bc-bg-cm 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-ci 64.300 118.470 -bh-ao-bv 46.400 115.990 -bh-bj-bk 83.200 111.610 -bh-bj-cw 46.900 109.560 -bh-bj-da 46.900 109.560 -bj-bh-cn 46.900 109.560 -bj-bh-ct 46.900 109.560 -bj-bk-bl 65.300 120.690 -bj-bk-db 46.100 117.680 -bk-bj-cw 61.500 108.880 -bk-bj-da 61.500 108.880 -bk-bl-bm 113.800 123.050 -bk-bl-bn 84.300 115.180 -bl-bk-db 48.700 117.550 -bl-bn-dc 47.400 108.770 -bl-bn-dd 47.400 108.770 -bl-bn-de 47.400 108.770 -bm-bl-bn 84.600 123.200 -bt-an-bu 39.000 107.580 -cj-bg-ck 38.800 108.460 -cj-bg-cm 38.800 108.460 -ck-bg-cm 38.800 108.460 -cn-bh-ct 38.800 108.460 -cw-bj-da 38.800 108.460 -dc-bn-dd 39.000 107.580 -dc-bn-de 39.000 107.580 -dd-bn-de 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-cn 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ct 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 0.500000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 0.260000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-db 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-de 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-de 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ao-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ao-bh-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-ax-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bh-bj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bh-bj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bh-bj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bh-bj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bj-bk-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bj-bk-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-by 1.100000 180.000 2.0 -ap-ax-ay-bz 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-ci 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.83522 0.11740 -bl 1.86059 0.09880 -bm 1.71069 0.14630 -bn 1.90689 0.10780 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 0.62100 0.01000 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/27/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/27/L2.mol2 deleted file mode 100644 index f0b08c2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/L2.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -L2 -53 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.361 -12.003 aa 1 L2 0.271621 - 2 C2 -6.521 11.800 -10.717 ab 1 L2 -0.277059 - 3 C3 -7.699 10.580 -13.038 ad 1 L2 -0.209646 - 4 C4 -6.963 11.778 -13.103 ae 1 L2 -0.209542 - 5 C5 -7.824 10.020 -11.752 af 1 L2 0.056468 - 6 C6 -7.256 10.621 -10.596 ah 1 L2 0.055255 - 7 C7 -7.627 9.750 -9.507 ai 1 L2 0.094289 - 8 N1 -8.306 8.749 -9.982 aj 1 L2 -0.434057 - 9 N2 -8.433 8.878 -11.292 ak 1 L2 -0.032176 - 10 C8 -7.335 9.882 -8.020 an 1 L2 0.034936 - 11 N3 -5.620 13.537 -12.210 ao 1 L2 -0.606760 - 12 C9 -5.973 10.483 -7.732 ap 1 L2 0.090556 - 13 C10 -5.861 11.752 -7.166 aq 1 L2 -0.194754 - 14 C11 -4.595 12.299 -6.907 av 1 L2 -0.192735 - 15 C12 -3.443 11.581 -7.215 aw 1 L2 0.107649 - 16 C13 -3.557 10.311 -7.790 ax 1 L2 -0.192735 - 17 C14 -4.825 9.766 -8.048 ay 1 L2 -0.194754 - 18 C15 -2.093 12.156 -6.944 az 1 L2 0.036907 - 19 C16 -1.734 13.420 -6.459 bb 1 L2 -0.195053 - 20 N4 -0.406 13.458 -6.411 bc 1 L2 0.219532 - 21 N5 0.179 12.349 -6.787 bd 1 L2 -0.448580 - 22 C17 -0.795 11.539 -7.151 bf 1 L2 -0.022744 - 23 C18 0.420 14.577 -6.007 bg 1 L2 -0.201490 - 24 C19 -4.689 13.895 -11.105 bh 1 L2 0.093358 - 25 C20 -3.782 15.117 -11.399 bj 1 L2 0.053702 - 26 N6 -2.331 14.958 -11.253 bk 1 L2 -0.537807 - 27 C21 -1.810 14.433 -10.132 bl 1 L2 0.737549 - 28 O1 -2.502 14.044 -9.208 bm 1 L2 -0.627461 - 29 C22 -0.287 14.349 -10.036 bn 1 L2 -0.337294 - 30 H1 -6.045 12.249 -9.838 bo 1 L2 0.148925 - 31 H2 -8.125 10.107 -13.912 bp 1 L2 0.129091 - 32 H3 -6.819 12.240 -14.056 bq 1 L2 0.134265 - 33 H4 -8.925 8.169 -11.845 bs 1 L2 0.273658 - 34 H5 -8.089 10.540 -7.586 bt 1 L2 0.032446 - 35 H6 -7.426 8.909 -7.500 bu 1 L2 0.032446 - 36 H7 -5.350 13.742 -13.171 bv 1 L2 0.354645 - 37 H8 -6.754 12.321 -6.928 bw 1 L2 0.134020 - 38 H9 -4.511 13.285 -6.462 bx 1 L2 0.138991 - 39 H10 -2.670 9.754 -8.034 by 1 L2 0.138991 - 40 H11 -4.899 8.787 -8.499 bz 1 L2 0.134020 - 41 H12 -2.319 14.273 -6.170 cb 1 L2 0.145660 - 42 H13 -0.595 10.561 -7.543 ci 1 L2 0.167606 - 43 H14 -0.198 15.434 -5.733 cj 1 L2 0.101186 - 44 H15 1.077 14.859 -6.824 ck 1 L2 0.101186 - 45 H16 1.024 14.277 -5.167 cm 1 L2 0.101186 - 46 H17 -4.084 13.022 -10.924 cn 1 L2 0.037725 - 47 H18 -5.151 14.014 -10.118 ct 1 L2 0.037725 - 48 H19 -4.143 15.963 -10.806 cw 1 L2 0.061524 - 49 H20 -3.912 15.419 -12.392 da 1 L2 0.061524 - 50 H21 -1.718 15.324 -11.987 db 1 L2 0.294630 - 51 H22 0.161 14.806 -10.907 dc 1 L2 0.100459 - 52 H23 0.054 13.310 -9.961 dd 1 L2 0.100459 - 53 H24 0.077 14.891 -9.154 de 1 L2 0.100459 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 1 - 21 11 36 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 37 1 - 26 14 15 2 - 27 14 38 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 39 1 - 32 17 40 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 41 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 42 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 1 - 45 24 46 1 - 46 24 47 1 - 47 25 26 1 - 48 25 48 1 - 49 25 49 1 - 50 26 27 1 - 51 26 50 1 - 52 27 28 2 - 53 27 29 1 - 54 29 51 1 - 55 29 52 1 - 56 29 53 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/27/leaprc_header b/atm/cdk8/002_ffengine/forcefield/27/leaprc_header deleted file mode 100644 index dd4820a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/leaprc_header +++ /dev/null @@ -1,56 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp3" } - { "bh" "C" "sp3" } - { "bj" "C" "sp3" } - { "bk" "N" "sp3" } - { "bl" "C" "sp2" } - { "bm" "O" "sp2" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/27/ligand.ac b/atm/cdk8/002_ffengine/forcefield/27/ligand.ac deleted file mode 100644 index 5aa5b2d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/ligand.ac +++ /dev/null @@ -1,111 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H24 C22 N6 O1 -ATOM 1 C1 MOL 1 -6.386 12.361 -12.003 0.000000 ca -ATOM 2 C2 MOL 1 -6.521 11.800 -10.717 0.000000 ca -ATOM 3 C3 MOL 1 -7.699 10.580 -13.038 0.000000 ca -ATOM 4 C4 MOL 1 -6.963 11.778 -13.103 0.000000 ca -ATOM 5 C5 MOL 1 -7.824 10.020 -11.752 0.000000 ca -ATOM 6 C6 MOL 1 -7.256 10.621 -10.596 0.000000 ca -ATOM 7 C7 MOL 1 -7.627 9.750 -9.507 0.000000 cc -ATOM 8 N1 MOL 1 -8.306 8.749 -9.982 0.000000 nd -ATOM 9 N2 MOL 1 -8.433 8.878 -11.292 0.000000 na -ATOM 10 C8 MOL 1 -7.335 9.882 -8.020 0.000000 c3 -ATOM 11 N3 MOL 1 -5.620 13.537 -12.210 0.000000 nu -ATOM 12 C9 MOL 1 -5.973 10.483 -7.732 0.000000 ca -ATOM 13 C10 MOL 1 -5.861 11.752 -7.166 0.000000 ca -ATOM 14 C11 MOL 1 -4.595 12.299 -6.907 0.000000 ca -ATOM 15 C12 MOL 1 -3.443 11.581 -7.215 0.000000 ca -ATOM 16 C13 MOL 1 -3.557 10.311 -7.790 0.000000 ca -ATOM 17 C14 MOL 1 -4.825 9.766 -8.048 0.000000 ca -ATOM 18 C15 MOL 1 -2.093 12.156 -6.944 0.000000 cc -ATOM 19 C16 MOL 1 -1.734 13.420 -6.459 0.000000 cd -ATOM 20 N4 MOL 1 -0.406 13.458 -6.411 0.000000 na -ATOM 21 N5 MOL 1 0.179 12.349 -6.787 0.000000 nd -ATOM 22 C17 MOL 1 -0.795 11.539 -7.151 0.000000 cc -ATOM 23 C18 MOL 1 0.420 14.577 -6.007 0.000000 c3 -ATOM 24 C19 MOL 1 -4.689 13.895 -11.105 0.000000 c3 -ATOM 25 C20 MOL 1 -3.782 15.117 -11.399 0.000000 c3 -ATOM 26 N6 MOL 1 -2.331 14.958 -11.253 0.000000 ns -ATOM 27 C21 MOL 1 -1.810 14.433 -10.132 0.000000 c -ATOM 28 O1 MOL 1 -2.502 14.044 -9.208 0.000000 o -ATOM 29 C22 MOL 1 -0.287 14.349 -10.036 0.000000 c3 -ATOM 30 H1 MOL 1 -6.045 12.249 -9.838 0.000000 ha -ATOM 31 H2 MOL 1 -8.125 10.107 -13.912 0.000000 ha -ATOM 32 H3 MOL 1 -6.819 12.240 -14.056 0.000000 ha -ATOM 33 H4 MOL 1 -8.925 8.169 -11.845 0.000000 hn -ATOM 34 H5 MOL 1 -8.089 10.540 -7.586 0.000000 hc -ATOM 35 H6 MOL 1 -7.426 8.909 -7.500 0.000000 hc -ATOM 36 H7 MOL 1 -5.350 13.742 -13.171 0.000000 hn -ATOM 37 H8 MOL 1 -6.754 12.321 -6.928 0.000000 ha -ATOM 38 H9 MOL 1 -4.511 13.285 -6.462 0.000000 ha -ATOM 39 H10 MOL 1 -2.670 9.754 -8.034 0.000000 ha -ATOM 40 H11 MOL 1 -4.899 8.787 -8.499 0.000000 ha -ATOM 41 H12 MOL 1 -2.319 14.273 -6.170 0.000000 h4 -ATOM 42 H13 MOL 1 -0.595 10.561 -7.543 0.000000 h4 -ATOM 43 H14 MOL 1 -0.198 15.434 -5.733 0.000000 h1 -ATOM 44 H15 MOL 1 1.077 14.859 -6.824 0.000000 h1 -ATOM 45 H16 MOL 1 1.024 14.277 -5.167 0.000000 h1 -ATOM 46 H17 MOL 1 -4.084 13.022 -10.924 0.000000 h1 -ATOM 47 H18 MOL 1 -5.151 14.014 -10.118 0.000000 h1 -ATOM 48 H19 MOL 1 -4.143 15.963 -10.806 0.000000 h1 -ATOM 49 H20 MOL 1 -3.912 15.419 -12.392 0.000000 h1 -ATOM 50 H21 MOL 1 -1.718 15.324 -11.987 0.000000 hn -ATOM 51 H22 MOL 1 0.161 14.806 -10.907 0.000000 hc -ATOM 52 H23 MOL 1 0.054 13.310 -9.961 0.000000 hc -ATOM 53 H24 MOL 1 0.077 14.891 -9.154 0.000000 hc -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 11 1 C1 N3 -BOND 4 2 6 8 C2 C6 -BOND 5 2 30 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 31 1 C3 H2 -BOND 9 4 32 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 33 1 N2 H4 -BOND 17 10 12 1 C8 C9 -BOND 18 10 34 1 C8 H5 -BOND 19 10 35 1 C8 H6 -BOND 20 11 24 1 N3 C19 -BOND 21 11 36 1 N3 H7 -BOND 22 12 13 7 C9 C10 -BOND 23 12 17 8 C9 C14 -BOND 24 13 14 8 C10 C11 -BOND 25 13 37 1 C10 H8 -BOND 26 14 15 7 C11 C12 -BOND 27 14 38 1 C11 H9 -BOND 28 15 16 8 C12 C13 -BOND 29 15 18 1 C12 C15 -BOND 30 16 17 7 C13 C14 -BOND 31 16 39 1 C13 H10 -BOND 32 17 40 1 C14 H11 -BOND 33 18 19 8 C15 C16 -BOND 34 18 22 7 C15 C17 -BOND 35 19 20 7 C16 N4 -BOND 36 19 41 1 C16 H12 -BOND 37 20 21 7 N4 N5 -BOND 38 20 23 1 N4 C18 -BOND 39 21 22 8 N5 C17 -BOND 40 22 42 1 C17 H13 -BOND 41 23 43 1 C18 H14 -BOND 42 23 44 1 C18 H15 -BOND 43 23 45 1 C18 H16 -BOND 44 24 25 1 C19 C20 -BOND 45 24 46 1 C19 H17 -BOND 46 24 47 1 C19 H18 -BOND 47 25 26 1 C20 N6 -BOND 48 25 48 1 C20 H19 -BOND 49 25 49 1 C20 H20 -BOND 50 26 27 1 N6 C21 -BOND 51 26 50 1 N6 H21 -BOND 52 27 28 2 C21 O1 -BOND 53 27 29 1 C21 C22 -BOND 54 29 51 1 C22 H22 -BOND 55 29 52 1 C22 H23 -BOND 56 29 53 1 C22 H24 diff --git a/atm/cdk8/002_ffengine/forcefield/27/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/27/ligand.stxff deleted file mode 100644 index e183e57..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/ligand.stxff +++ /dev/null @@ -1,183 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 nu harmonic 1.464 261.80 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 ns harmonic 1.462 263.80 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c c3 harmonic 1.524 243.20 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 nu ca harmonic 119.980 65.200 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm c3 c3 nu harmonic 110.460 83.500 gaff nan nan -angleterm h1 c3 nu harmonic 109.790 61.200 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 nu hn harmonic 115.990 46.400 gaff nan nan -angleterm c3 c3 ns harmonic 111.610 83.200 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c ns c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ns hn harmonic 117.680 46.100 gaff nan nan -angleterm h1 c3 ns harmonic 108.880 61.500 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c ns harmonic 115.180 84.300 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm c c3 hc harmonic 108.770 47.400 gaff nan nan -angleterm c3 c o harmonic 123.200 84.600 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nu ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nu ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu c3 amber 0.0000 0.5500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c3 c3 nu amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 nu amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 ns c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm c3 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c ns c3 amber 0.5000 0.2600 0.0000 0.0000 gaff nan nan -dihedralterm ns c c3 hc amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c c3 hc amber 0.8300 0.0000 -0.0400 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nu hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nu hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 ns amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 ns c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c3 ca nu hn amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan -improperterm c c3 ns hn amber 1.1 gaff nan nan -improperterm c3 ns c o amber 10.5 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/27/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/27/vacuum.frcmod deleted file mode 100644 index ca91602..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/vacuum.frcmod +++ /dev/null @@ -1,429 +0,0 @@ -Force Field parameters of CISPMBXZQNYLKC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 347.100 1.386 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 261.800 1.464 -ao-bv 529.500 1.012 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bw 395.700 1.086 -av-aw 378.600 1.398 -av-bx 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-bz 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-cb 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-ci 403.900 1.082 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 232.500 1.538 -bh-cn 375.900 1.097 -bh-ct 375.900 1.097 -bj-bk 263.800 1.462 -bj-cw 375.900 1.097 -bj-da 375.900 1.097 -bk-bl 356.200 1.379 -bk-db 527.300 1.013 -bl-bm 652.600 1.218 -bl-bn 243.200 1.524 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bn-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ao-bh 65.200 119.980 -aa-ao-bv 48.800 116.070 -ab-aa-ae 68.800 120.020 -ab-aa-ao 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 83.500 110.460 -ao-bh-cn 61.200 109.790 -ao-bh-ct 61.200 109.790 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bw 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bz 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bx 48.700 119.880 -av-aq-bw 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bx 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bz 48.700 119.880 -ay-ax-by 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-cb 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-ci 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-cb 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bc-bg-cm 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-ci 64.300 118.470 -bh-ao-bv 46.400 115.990 -bh-bj-bk 83.200 111.610 -bh-bj-cw 46.900 109.560 -bh-bj-da 46.900 109.560 -bj-bh-cn 46.900 109.560 -bj-bh-ct 46.900 109.560 -bj-bk-bl 65.300 120.690 -bj-bk-db 46.100 117.680 -bk-bj-cw 61.500 108.880 -bk-bj-da 61.500 108.880 -bk-bl-bm 113.800 123.050 -bk-bl-bn 84.300 115.180 -bl-bk-db 48.700 117.550 -bl-bn-dc 47.400 108.770 -bl-bn-dd 47.400 108.770 -bl-bn-de 47.400 108.770 -bm-bl-bn 84.600 123.200 -bt-an-bu 39.000 107.580 -cj-bg-ck 38.800 108.460 -cj-bg-cm 38.800 108.460 -ck-bg-cm 38.800 108.460 -cn-bh-ct 38.800 108.460 -cw-bj-da 38.800 108.460 -dc-bn-dd 39.000 107.580 -dc-bn-de 39.000 107.580 -dd-bn-de 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-cn 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ct 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 0.500000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 0.260000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-db 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-de 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-de 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ao-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ao-bh-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-ax-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bh-bj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bh-bj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bh-bj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bh-bj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bj-bk-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bj-bk-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-by 1.100000 180.000 2.0 -ap-ax-ay-bz 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-ci 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.83522 0.11740 -bl 1.86059 0.09880 -bm 1.71069 0.14630 -bn 1.90689 0.10780 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 0.62100 0.01000 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/27/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/27/vacuum.mol2 deleted file mode 100644 index 4c2c213..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/vacuum.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -LIG -53 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.361 -12.003 aa 1 LIG 0.271621 - 2 C2 -6.521 11.800 -10.717 ab 1 LIG -0.277059 - 3 C3 -7.699 10.580 -13.038 ad 1 LIG -0.209646 - 4 C4 -6.963 11.778 -13.103 ae 1 LIG -0.209542 - 5 C5 -7.824 10.020 -11.752 af 1 LIG 0.056468 - 6 C6 -7.256 10.621 -10.596 ah 1 LIG 0.055255 - 7 C7 -7.627 9.750 -9.507 ai 1 LIG 0.094289 - 8 N1 -8.306 8.749 -9.982 aj 1 LIG -0.434057 - 9 N2 -8.433 8.878 -11.292 ak 1 LIG -0.032176 - 10 C8 -7.335 9.882 -8.020 an 1 LIG 0.034936 - 11 N3 -5.620 13.537 -12.210 ao 1 LIG -0.606760 - 12 C9 -5.973 10.483 -7.732 ap 1 LIG 0.090556 - 13 C10 -5.861 11.752 -7.166 aq 1 LIG -0.194754 - 14 C11 -4.595 12.299 -6.907 av 1 LIG -0.192735 - 15 C12 -3.443 11.581 -7.215 aw 1 LIG 0.107649 - 16 C13 -3.557 10.311 -7.790 ax 1 LIG -0.192735 - 17 C14 -4.825 9.766 -8.048 ay 1 LIG -0.194754 - 18 C15 -2.093 12.156 -6.944 az 1 LIG 0.036907 - 19 C16 -1.734 13.420 -6.459 bb 1 LIG -0.195053 - 20 N4 -0.406 13.458 -6.411 bc 1 LIG 0.219532 - 21 N5 0.179 12.349 -6.787 bd 1 LIG -0.448580 - 22 C17 -0.795 11.539 -7.151 bf 1 LIG -0.022744 - 23 C18 0.420 14.577 -6.007 bg 1 LIG -0.201490 - 24 C19 -4.689 13.895 -11.105 bh 1 LIG 0.093358 - 25 C20 -3.782 15.117 -11.399 bj 1 LIG 0.053702 - 26 N6 -2.331 14.958 -11.253 bk 1 LIG -0.537807 - 27 C21 -1.810 14.433 -10.132 bl 1 LIG 0.737549 - 28 O1 -2.502 14.044 -9.208 bm 1 LIG -0.627461 - 29 C22 -0.287 14.349 -10.036 bn 1 LIG -0.337294 - 30 H1 -6.045 12.249 -9.838 bo 1 LIG 0.148925 - 31 H2 -8.125 10.107 -13.912 bp 1 LIG 0.129091 - 32 H3 -6.819 12.240 -14.056 bq 1 LIG 0.134265 - 33 H4 -8.925 8.169 -11.845 bs 1 LIG 0.273658 - 34 H5 -8.089 10.540 -7.586 bt 1 LIG 0.032446 - 35 H6 -7.426 8.909 -7.500 bu 1 LIG 0.032446 - 36 H7 -5.350 13.742 -13.171 bv 1 LIG 0.354645 - 37 H8 -6.754 12.321 -6.928 bw 1 LIG 0.134020 - 38 H9 -4.511 13.285 -6.462 bx 1 LIG 0.138991 - 39 H10 -2.670 9.754 -8.034 by 1 LIG 0.138991 - 40 H11 -4.899 8.787 -8.499 bz 1 LIG 0.134020 - 41 H12 -2.319 14.273 -6.170 cb 1 LIG 0.145660 - 42 H13 -0.595 10.561 -7.543 ci 1 LIG 0.167606 - 43 H14 -0.198 15.434 -5.733 cj 1 LIG 0.101186 - 44 H15 1.077 14.859 -6.824 ck 1 LIG 0.101186 - 45 H16 1.024 14.277 -5.167 cm 1 LIG 0.101186 - 46 H17 -4.084 13.022 -10.924 cn 1 LIG 0.037725 - 47 H18 -5.151 14.014 -10.118 ct 1 LIG 0.037725 - 48 H19 -4.143 15.963 -10.806 cw 1 LIG 0.061524 - 49 H20 -3.912 15.419 -12.392 da 1 LIG 0.061524 - 50 H21 -1.718 15.324 -11.987 db 1 LIG 0.294630 - 51 H22 0.161 14.806 -10.907 dc 1 LIG 0.100459 - 52 H23 0.054 13.310 -9.961 dd 1 LIG 0.100459 - 53 H24 0.077 14.891 -9.154 de 1 LIG 0.100459 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 1 - 21 11 36 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 37 1 - 26 14 15 2 - 27 14 38 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 39 1 - 32 17 40 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 41 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 42 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 1 - 45 24 46 1 - 46 24 47 1 - 47 25 26 1 - 48 25 48 1 - 49 25 49 1 - 50 26 27 1 - 51 26 50 1 - 52 27 28 2 - 53 27 29 1 - 54 29 51 1 - 55 29 52 1 - 56 29 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/27/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/27/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/27/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/27/vacuum_gaff.frcmod deleted file mode 100644 index ca91602..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/vacuum_gaff.frcmod +++ /dev/null @@ -1,429 +0,0 @@ -Force Field parameters of CISPMBXZQNYLKC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 347.100 1.386 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 261.800 1.464 -ao-bv 529.500 1.012 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bw 395.700 1.086 -av-aw 378.600 1.398 -av-bx 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-bz 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-cb 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-ci 403.900 1.082 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 232.500 1.538 -bh-cn 375.900 1.097 -bh-ct 375.900 1.097 -bj-bk 263.800 1.462 -bj-cw 375.900 1.097 -bj-da 375.900 1.097 -bk-bl 356.200 1.379 -bk-db 527.300 1.013 -bl-bm 652.600 1.218 -bl-bn 243.200 1.524 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bn-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ao-bh 65.200 119.980 -aa-ao-bv 48.800 116.070 -ab-aa-ae 68.800 120.020 -ab-aa-ao 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 83.500 110.460 -ao-bh-cn 61.200 109.790 -ao-bh-ct 61.200 109.790 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bw 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bz 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bx 48.700 119.880 -av-aq-bw 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bx 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bz 48.700 119.880 -ay-ax-by 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-cb 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-ci 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-cb 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bc-bg-cm 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-ci 64.300 118.470 -bh-ao-bv 46.400 115.990 -bh-bj-bk 83.200 111.610 -bh-bj-cw 46.900 109.560 -bh-bj-da 46.900 109.560 -bj-bh-cn 46.900 109.560 -bj-bh-ct 46.900 109.560 -bj-bk-bl 65.300 120.690 -bj-bk-db 46.100 117.680 -bk-bj-cw 61.500 108.880 -bk-bj-da 61.500 108.880 -bk-bl-bm 113.800 123.050 -bk-bl-bn 84.300 115.180 -bl-bk-db 48.700 117.550 -bl-bn-dc 47.400 108.770 -bl-bn-dd 47.400 108.770 -bl-bn-de 47.400 108.770 -bm-bl-bn 84.600 123.200 -bt-an-bu 39.000 107.580 -cj-bg-ck 38.800 108.460 -cj-bg-cm 38.800 108.460 -ck-bg-cm 38.800 108.460 -cn-bh-ct 38.800 108.460 -cw-bj-da 38.800 108.460 -dc-bn-dd 39.000 107.580 -dc-bn-de 39.000 107.580 -dd-bn-de 39.000 107.580 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-cn 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ct 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 0.500000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 0.260000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-db 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dc 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dd 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-de 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-de 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ao-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ao-bh-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-ax-ay-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bh-bj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bh-bj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bh-bj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bh-bj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bj-bk-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bj-bk-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-by 1.100000 180.000 2.0 -ap-ax-ay-bz 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-ci 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.83522 0.11740 -bl 1.86059 0.09880 -bm 1.71069 0.14630 -bn 1.90689 0.10780 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 0.62100 0.01000 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/27/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/27/vacuum_stxat.mol2 deleted file mode 100644 index e521ed6..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/vacuum_stxat.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -LIG -53 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.361 -12.003 ca 1 LIG 0.271621 - 2 C2 -6.521 11.800 -10.717 ca 1 LIG -0.277059 - 3 C3 -7.699 10.580 -13.038 ca 1 LIG -0.209646 - 4 C4 -6.963 11.778 -13.103 ca 1 LIG -0.209542 - 5 C5 -7.824 10.020 -11.752 ca 1 LIG 0.056468 - 6 C6 -7.256 10.621 -10.596 ca 1 LIG 0.055255 - 7 C7 -7.627 9.750 -9.507 cc 1 LIG 0.094289 - 8 N1 -8.306 8.749 -9.982 nd 1 LIG -0.434057 - 9 N2 -8.433 8.878 -11.292 na 1 LIG -0.032176 - 10 C8 -7.335 9.882 -8.020 c3 1 LIG 0.034936 - 11 N3 -5.620 13.537 -12.210 nu 1 LIG -0.606760 - 12 C9 -5.973 10.483 -7.732 ca 1 LIG 0.090556 - 13 C10 -5.861 11.752 -7.166 ca 1 LIG -0.194754 - 14 C11 -4.595 12.299 -6.907 ca 1 LIG -0.192735 - 15 C12 -3.443 11.581 -7.215 ca 1 LIG 0.107649 - 16 C13 -3.557 10.311 -7.790 ca 1 LIG -0.192735 - 17 C14 -4.825 9.766 -8.048 ca 1 LIG -0.194754 - 18 C15 -2.093 12.156 -6.944 cc 1 LIG 0.036907 - 19 C16 -1.734 13.420 -6.459 cd 1 LIG -0.195053 - 20 N4 -0.406 13.458 -6.411 na 1 LIG 0.219532 - 21 N5 0.179 12.349 -6.787 nd 1 LIG -0.448580 - 22 C17 -0.795 11.539 -7.151 cc 1 LIG -0.022744 - 23 C18 0.420 14.577 -6.007 c3 1 LIG -0.201490 - 24 C19 -4.689 13.895 -11.105 c3 1 LIG 0.093358 - 25 C20 -3.782 15.117 -11.399 c3 1 LIG 0.053702 - 26 N6 -2.331 14.958 -11.253 ns 1 LIG -0.537807 - 27 C21 -1.810 14.433 -10.132 c 1 LIG 0.737549 - 28 O1 -2.502 14.044 -9.208 o 1 LIG -0.627461 - 29 C22 -0.287 14.349 -10.036 c3 1 LIG -0.337294 - 30 H1 -6.045 12.249 -9.838 ha 1 LIG 0.148925 - 31 H2 -8.125 10.107 -13.912 ha 1 LIG 0.129091 - 32 H3 -6.819 12.240 -14.056 ha 1 LIG 0.134265 - 33 H4 -8.925 8.169 -11.845 hn 1 LIG 0.273658 - 34 H5 -8.089 10.540 -7.586 hc 1 LIG 0.032446 - 35 H6 -7.426 8.909 -7.500 hc 1 LIG 0.032446 - 36 H7 -5.350 13.742 -13.171 hn 1 LIG 0.354645 - 37 H8 -6.754 12.321 -6.928 ha 1 LIG 0.134020 - 38 H9 -4.511 13.285 -6.462 ha 1 LIG 0.138991 - 39 H10 -2.670 9.754 -8.034 ha 1 LIG 0.138991 - 40 H11 -4.899 8.787 -8.499 ha 1 LIG 0.134020 - 41 H12 -2.319 14.273 -6.170 h4 1 LIG 0.145660 - 42 H13 -0.595 10.561 -7.543 h4 1 LIG 0.167606 - 43 H14 -0.198 15.434 -5.733 h1 1 LIG 0.101186 - 44 H15 1.077 14.859 -6.824 h1 1 LIG 0.101186 - 45 H16 1.024 14.277 -5.167 h1 1 LIG 0.101186 - 46 H17 -4.084 13.022 -10.924 h1 1 LIG 0.037725 - 47 H18 -5.151 14.014 -10.118 h1 1 LIG 0.037725 - 48 H19 -4.143 15.963 -10.806 h1 1 LIG 0.061524 - 49 H20 -3.912 15.419 -12.392 h1 1 LIG 0.061524 - 50 H21 -1.718 15.324 -11.987 hn 1 LIG 0.294630 - 51 H22 0.161 14.806 -10.907 hc 1 LIG 0.100459 - 52 H23 0.054 13.310 -9.961 hc 1 LIG 0.100459 - 53 H24 0.077 14.891 -9.154 hc 1 LIG 0.100459 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 1 - 21 11 36 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 37 1 - 26 14 15 2 - 27 14 38 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 39 1 - 32 17 40 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 41 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 42 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 1 - 45 24 46 1 - 46 24 47 1 - 47 25 26 1 - 48 25 48 1 - 49 25 49 1 - 50 26 27 1 - 51 26 50 1 - 52 27 28 2 - 53 27 29 1 - 54 29 51 1 - 55 29 52 1 - 56 29 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/27/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/27/vacuum_sybyl.mol2 deleted file mode 100644 index 87332d7..0000000 --- a/atm/cdk8/002_ffengine/forcefield/27/vacuum_sybyl.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -LIG -53 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.386 12.361 -12.003 C.aa 1 LIG 0.271621 - 2 C2 -6.521 11.800 -10.717 C.ab 1 LIG -0.277059 - 3 C3 -7.699 10.580 -13.038 C.ad 1 LIG -0.209646 - 4 C4 -6.963 11.778 -13.103 C.ae 1 LIG -0.209542 - 5 C5 -7.824 10.020 -11.752 C.af 1 LIG 0.056468 - 6 C6 -7.256 10.621 -10.596 C.ah 1 LIG 0.055255 - 7 C7 -7.627 9.750 -9.507 C.ai 1 LIG 0.094289 - 8 N1 -8.306 8.749 -9.982 N.aj 1 LIG -0.434057 - 9 N2 -8.433 8.878 -11.292 N.ak 1 LIG -0.032176 - 10 C8 -7.335 9.882 -8.020 C.an 1 LIG 0.034936 - 11 N3 -5.620 13.537 -12.210 N.ao 1 LIG -0.606760 - 12 C9 -5.973 10.483 -7.732 C.ap 1 LIG 0.090556 - 13 C10 -5.861 11.752 -7.166 C.aq 1 LIG -0.194754 - 14 C11 -4.595 12.299 -6.907 C.av 1 LIG -0.192735 - 15 C12 -3.443 11.581 -7.215 C.aw 1 LIG 0.107649 - 16 C13 -3.557 10.311 -7.790 C.ax 1 LIG -0.192735 - 17 C14 -4.825 9.766 -8.048 C.ay 1 LIG -0.194754 - 18 C15 -2.093 12.156 -6.944 C.az 1 LIG 0.036907 - 19 C16 -1.734 13.420 -6.459 C.bb 1 LIG -0.195053 - 20 N4 -0.406 13.458 -6.411 N.bc 1 LIG 0.219532 - 21 N5 0.179 12.349 -6.787 N.bd 1 LIG -0.448580 - 22 C17 -0.795 11.539 -7.151 C.bf 1 LIG -0.022744 - 23 C18 0.420 14.577 -6.007 C.bg 1 LIG -0.201490 - 24 C19 -4.689 13.895 -11.105 C.bh 1 LIG 0.093358 - 25 C20 -3.782 15.117 -11.399 C.bj 1 LIG 0.053702 - 26 N6 -2.331 14.958 -11.253 N.bk 1 LIG -0.537807 - 27 C21 -1.810 14.433 -10.132 C.bl 1 LIG 0.737549 - 28 O1 -2.502 14.044 -9.208 O.bm 1 LIG -0.627461 - 29 C22 -0.287 14.349 -10.036 C.bn 1 LIG -0.337294 - 30 H1 -6.045 12.249 -9.838 H.bo 1 LIG 0.148925 - 31 H2 -8.125 10.107 -13.912 H.bp 1 LIG 0.129091 - 32 H3 -6.819 12.240 -14.056 H.bq 1 LIG 0.134265 - 33 H4 -8.925 8.169 -11.845 H.bs 1 LIG 0.273658 - 34 H5 -8.089 10.540 -7.586 H.bt 1 LIG 0.032446 - 35 H6 -7.426 8.909 -7.500 H.bu 1 LIG 0.032446 - 36 H7 -5.350 13.742 -13.171 H.bv 1 LIG 0.354645 - 37 H8 -6.754 12.321 -6.928 H.bw 1 LIG 0.134020 - 38 H9 -4.511 13.285 -6.462 H.bx 1 LIG 0.138991 - 39 H10 -2.670 9.754 -8.034 H.by 1 LIG 0.138991 - 40 H11 -4.899 8.787 -8.499 H.bz 1 LIG 0.134020 - 41 H12 -2.319 14.273 -6.170 H.cb 1 LIG 0.145660 - 42 H13 -0.595 10.561 -7.543 H.ci 1 LIG 0.167606 - 43 H14 -0.198 15.434 -5.733 H.cj 1 LIG 0.101186 - 44 H15 1.077 14.859 -6.824 H.ck 1 LIG 0.101186 - 45 H16 1.024 14.277 -5.167 H.cm 1 LIG 0.101186 - 46 H17 -4.084 13.022 -10.924 H.cn 1 LIG 0.037725 - 47 H18 -5.151 14.014 -10.118 H.ct 1 LIG 0.037725 - 48 H19 -4.143 15.963 -10.806 H.cw 1 LIG 0.061524 - 49 H20 -3.912 15.419 -12.392 H.da 1 LIG 0.061524 - 50 H21 -1.718 15.324 -11.987 H.db 1 LIG 0.294630 - 51 H22 0.161 14.806 -10.907 H.dc 1 LIG 0.100459 - 52 H23 0.054 13.310 -9.961 H.dd 1 LIG 0.100459 - 53 H24 0.077 14.891 -9.154 H.de 1 LIG 0.100459 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 1 - 21 11 36 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 37 1 - 26 14 15 2 - 27 14 38 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 39 1 - 32 17 40 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 41 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 42 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 1 - 45 24 46 1 - 46 24 47 1 - 47 25 26 1 - 48 25 48 1 - 49 25 49 1 - 50 26 27 1 - 51 26 50 1 - 52 27 28 2 - 53 27 29 1 - 54 29 51 1 - 55 29 52 1 - 56 29 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/28/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/28/L1.frcmod deleted file mode 100644 index 2dc2e75..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/L1.frcmod +++ /dev/null @@ -1,424 +0,0 @@ -Force Field parameters of UETJKJCLDAZMNX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 347.100 1.386 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 261.800 1.464 -ao-bm 261.800 1.464 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 232.500 1.538 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 284.800 1.432 -bj-cn 375.900 1.097 -bj-ct 375.900 1.097 -bk-bl 284.800 1.432 -bl-bm 232.500 1.538 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-db 375.900 1.097 -bm-dc 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 65.200 119.980 -aa-ao-bm 65.200 119.980 -ab-aa-ae 68.800 120.020 -ab-aa-ao 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 83.500 110.460 -ao-bh-ck 61.200 109.790 -ao-bh-cm 61.200 109.790 -ao-bm-bl 83.500 110.460 -ao-bm-db 61.200 109.790 -ao-bm-dc 61.200 109.790 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bm 65.100 114.510 -bh-bj-bk 85.300 107.970 -bh-bj-cn 46.900 109.560 -bh-bj-ct 46.900 109.560 -bj-bh-ck 46.900 109.560 -bj-bh-cm 46.900 109.560 -bj-bk-bl 66.300 112.480 -bk-bj-cn 62.400 109.780 -bk-bj-ct 62.400 109.780 -bk-bl-bm 85.300 107.970 -bk-bl-cw 62.400 109.780 -bk-bl-da 62.400 109.780 -bl-bm-db 46.900 109.560 -bl-bm-dc 46.900 109.560 -bm-bl-cw 46.900 109.560 -bm-bl-da 46.900 109.560 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -ck-bh-cm 38.800 108.460 -cn-bj-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -db-bm-dc 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ck 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-cm 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-db 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-dc 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bm 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bm 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dc 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cn 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ct 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ao-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-bh-bj-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bh-bj-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bh-bj-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bh-bj-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.79032 0.21500 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.77130 0.07260 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/28/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/28/L1.mol2 deleted file mode 100644 index e69091a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/L1.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -L1 -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.408 12.330 -11.989 aa 1 L1 0.262477 - 2 C2 -6.516 11.754 -10.731 ab 1 L1 -0.266323 - 3 C3 -7.742 10.552 -13.021 ad 1 L1 -0.206542 - 4 C4 -7.024 11.746 -13.109 ae 1 L1 -0.202396 - 5 C5 -7.827 9.986 -11.743 af 1 L1 0.060911 - 6 C6 -7.240 10.580 -10.604 ah 1 L1 0.053924 - 7 C7 -7.609 9.715 -9.509 ai 1 L1 0.095403 - 8 N1 -8.285 8.701 -9.977 aj 1 L1 -0.425834 - 9 N2 -8.437 8.840 -11.292 ak 1 L1 -0.028963 - 10 C8 -7.331 9.873 -8.023 an 1 L1 0.037297 - 11 N3 -5.673 13.495 -12.118 ao 1 L1 -0.395738 - 12 C9 -5.962 10.482 -7.736 ap 1 L1 0.094676 - 13 C10 -4.803 9.768 -8.046 aq 1 L1 -0.194207 - 14 C11 -3.562 10.325 -7.793 av 1 L1 -0.195110 - 15 C12 -3.453 11.601 -7.231 aw 1 L1 0.105265 - 16 C13 -4.616 12.314 -6.915 ax 1 L1 -0.195110 - 17 C14 -5.866 11.757 -7.162 ay 1 L1 -0.194207 - 18 C15 -2.108 12.189 -6.963 az 1 L1 0.035500 - 19 C16 -1.783 13.436 -6.447 bb 1 L1 -0.192771 - 20 N4 -0.444 13.491 -6.396 bc 1 L1 0.225181 - 21 N5 0.164 12.417 -6.807 bd 1 L1 -0.440110 - 22 C17 -0.811 11.602 -7.180 bf 1 L1 -0.016293 - 23 C18 0.373 14.611 -5.930 bg 1 L1 -0.203320 - 24 C19 -5.886 14.507 -13.162 bh 1 L1 0.049547 - 25 C20 -4.604 14.831 -13.909 bj 1 L1 0.217353 - 26 O1 -3.637 15.208 -12.934 bk 1 L1 -0.471993 - 27 C21 -3.285 14.122 -12.120 bl 1 L1 0.217353 - 28 C22 -4.511 13.822 -11.257 bm 1 L1 0.049547 - 29 H1 -6.068 12.216 -9.871 bn 1 L1 0.134786 - 30 H2 -8.201 10.110 -13.887 bo 1 L1 0.134392 - 31 H3 -6.927 12.217 -14.077 bp 1 L1 0.146757 - 32 H4 -8.960 8.158 -11.823 bq 1 L1 0.278286 - 33 H5 -8.092 10.525 -7.586 bs 1 L1 0.029211 - 34 H6 -7.421 8.919 -7.508 bt 1 L1 0.029211 - 35 H7 -4.880 8.785 -8.484 bu 1 L1 0.136513 - 36 H8 -2.667 9.763 -8.039 bv 1 L1 0.135110 - 37 H9 -4.542 13.299 -6.478 bw 1 L1 0.135110 - 38 H10 -6.757 12.312 -6.920 bx 1 L1 0.136513 - 39 H11 -2.389 14.269 -6.127 by 1 L1 0.150294 - 40 H12 -0.615 10.624 -7.585 bz 1 L1 0.141729 - 41 H13 1.020 14.938 -6.745 cb 1 L1 0.104327 - 42 H14 0.985 14.283 -5.089 ci 1 L1 0.104327 - 43 H15 -0.264 15.438 -5.620 cj 1 L1 0.104327 - 44 H16 -6.229 15.425 -12.677 ck 1 L1 0.043232 - 45 H17 -6.679 14.219 -13.864 cm 1 L1 0.043232 - 46 H18 -4.686 15.580 -14.661 cn 1 L1 0.012665 - 47 H19 -4.301 13.938 -14.474 ct 1 L1 0.012665 - 48 H20 -2.363 14.319 -11.570 cw 1 L1 0.012665 - 49 H21 -3.079 13.229 -12.733 da 1 L1 0.012665 - 50 H22 -4.691 14.654 -10.588 db 1 L1 0.043232 - 51 H23 -4.218 12.948 -10.660 dc 1 L1 0.043232 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 1 - 21 11 28 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 44 1 - 46 24 45 1 - 47 25 26 1 - 48 25 46 1 - 49 25 47 1 - 50 26 27 1 - 51 27 28 1 - 52 27 48 1 - 53 27 49 1 - 54 28 50 1 - 55 28 51 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/28/leaprc_header b/atm/cdk8/002_ffengine/forcefield/28/leaprc_header deleted file mode 100644 index 11800d7..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/leaprc_header +++ /dev/null @@ -1,54 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp3" } - { "bh" "C" "sp3" } - { "bj" "C" "sp3" } - { "bk" "O" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/28/ligand.ac b/atm/cdk8/002_ffengine/forcefield/28/ligand.ac deleted file mode 100644 index 0cffdac..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/ligand.ac +++ /dev/null @@ -1,108 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H23 C22 N5 O1 -ATOM 1 C1 MOL 1 -6.408 12.330 -11.989 0.000000 ca -ATOM 2 C2 MOL 1 -6.516 11.754 -10.731 0.000000 ca -ATOM 3 C3 MOL 1 -7.742 10.552 -13.021 0.000000 ca -ATOM 4 C4 MOL 1 -7.024 11.746 -13.109 0.000000 ca -ATOM 5 C5 MOL 1 -7.827 9.986 -11.743 0.000000 ca -ATOM 6 C6 MOL 1 -7.240 10.580 -10.604 0.000000 ca -ATOM 7 C7 MOL 1 -7.609 9.715 -9.509 0.000000 cc -ATOM 8 N1 MOL 1 -8.285 8.701 -9.977 0.000000 nd -ATOM 9 N2 MOL 1 -8.437 8.840 -11.292 0.000000 na -ATOM 10 C8 MOL 1 -7.331 9.873 -8.023 0.000000 c3 -ATOM 11 N3 MOL 1 -5.673 13.495 -12.118 0.000000 nh -ATOM 12 C9 MOL 1 -5.962 10.482 -7.736 0.000000 ca -ATOM 13 C10 MOL 1 -4.803 9.768 -8.046 0.000000 ca -ATOM 14 C11 MOL 1 -3.562 10.325 -7.793 0.000000 ca -ATOM 15 C12 MOL 1 -3.453 11.601 -7.231 0.000000 ca -ATOM 16 C13 MOL 1 -4.616 12.314 -6.915 0.000000 ca -ATOM 17 C14 MOL 1 -5.866 11.757 -7.162 0.000000 ca -ATOM 18 C15 MOL 1 -2.108 12.189 -6.963 0.000000 cc -ATOM 19 C16 MOL 1 -1.783 13.436 -6.447 0.000000 cd -ATOM 20 N4 MOL 1 -0.444 13.491 -6.396 0.000000 na -ATOM 21 N5 MOL 1 0.164 12.417 -6.807 0.000000 nd -ATOM 22 C17 MOL 1 -0.811 11.602 -7.180 0.000000 cc -ATOM 23 C18 MOL 1 0.373 14.611 -5.930 0.000000 c3 -ATOM 24 C19 MOL 1 -5.886 14.507 -13.162 0.000000 c3 -ATOM 25 C20 MOL 1 -4.604 14.831 -13.909 0.000000 c3 -ATOM 26 O1 MOL 1 -3.637 15.208 -12.934 0.000000 os -ATOM 27 C21 MOL 1 -3.285 14.122 -12.120 0.000000 c3 -ATOM 28 C22 MOL 1 -4.511 13.822 -11.257 0.000000 c3 -ATOM 29 H1 MOL 1 -6.068 12.216 -9.871 0.000000 ha -ATOM 30 H2 MOL 1 -8.201 10.110 -13.887 0.000000 ha -ATOM 31 H3 MOL 1 -6.927 12.217 -14.077 0.000000 ha -ATOM 32 H4 MOL 1 -8.960 8.158 -11.823 0.000000 hn -ATOM 33 H5 MOL 1 -8.092 10.525 -7.586 0.000000 hc -ATOM 34 H6 MOL 1 -7.421 8.919 -7.508 0.000000 hc -ATOM 35 H7 MOL 1 -4.880 8.785 -8.484 0.000000 ha -ATOM 36 H8 MOL 1 -2.667 9.763 -8.039 0.000000 ha -ATOM 37 H9 MOL 1 -4.542 13.299 -6.478 0.000000 ha -ATOM 38 H10 MOL 1 -6.757 12.312 -6.920 0.000000 ha -ATOM 39 H11 MOL 1 -2.389 14.269 -6.127 0.000000 h4 -ATOM 40 H12 MOL 1 -0.615 10.624 -7.585 0.000000 h4 -ATOM 41 H13 MOL 1 1.020 14.938 -6.745 0.000000 h1 -ATOM 42 H14 MOL 1 0.985 14.283 -5.089 0.000000 h1 -ATOM 43 H15 MOL 1 -0.264 15.438 -5.620 0.000000 h1 -ATOM 44 H16 MOL 1 -6.229 15.425 -12.677 0.000000 h1 -ATOM 45 H17 MOL 1 -6.679 14.219 -13.864 0.000000 h1 -ATOM 46 H18 MOL 1 -4.686 15.580 -14.661 0.000000 h1 -ATOM 47 H19 MOL 1 -4.301 13.938 -14.474 0.000000 h1 -ATOM 48 H20 MOL 1 -2.363 14.319 -11.570 0.000000 h1 -ATOM 49 H21 MOL 1 -3.079 13.229 -12.733 0.000000 h1 -ATOM 50 H22 MOL 1 -4.691 14.654 -10.588 0.000000 h1 -ATOM 51 H23 MOL 1 -4.218 12.948 -10.660 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 11 1 C1 N3 -BOND 4 2 6 8 C2 C6 -BOND 5 2 29 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 30 1 C3 H2 -BOND 9 4 31 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 32 1 N2 H4 -BOND 17 10 12 1 C8 C9 -BOND 18 10 33 1 C8 H5 -BOND 19 10 34 1 C8 H6 -BOND 20 11 24 1 N3 C19 -BOND 21 11 28 1 N3 C22 -BOND 22 12 13 7 C9 C10 -BOND 23 12 17 8 C9 C14 -BOND 24 13 14 8 C10 C11 -BOND 25 13 35 1 C10 H7 -BOND 26 14 15 7 C11 C12 -BOND 27 14 36 1 C11 H8 -BOND 28 15 16 8 C12 C13 -BOND 29 15 18 1 C12 C15 -BOND 30 16 17 7 C13 C14 -BOND 31 16 37 1 C13 H9 -BOND 32 17 38 1 C14 H10 -BOND 33 18 19 8 C15 C16 -BOND 34 18 22 7 C15 C17 -BOND 35 19 20 7 C16 N4 -BOND 36 19 39 1 C16 H11 -BOND 37 20 21 7 N4 N5 -BOND 38 20 23 1 N4 C18 -BOND 39 21 22 8 N5 C17 -BOND 40 22 40 1 C17 H12 -BOND 41 23 41 1 C18 H13 -BOND 42 23 42 1 C18 H14 -BOND 43 23 43 1 C18 H15 -BOND 44 24 25 1 C19 C20 -BOND 45 24 44 1 C19 H16 -BOND 46 24 45 1 C19 H17 -BOND 47 25 26 1 C20 O1 -BOND 48 25 46 1 C20 H18 -BOND 49 25 47 1 C20 H19 -BOND 50 26 27 1 O1 C21 -BOND 51 27 28 1 C21 C22 -BOND 52 27 48 1 C21 H20 -BOND 53 27 49 1 C21 H21 -BOND 54 28 50 1 C22 H22 -BOND 55 28 51 1 C22 H23 diff --git a/atm/cdk8/002_ffengine/forcefield/28/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/28/ligand.stxff deleted file mode 100644 index e812959..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/ligand.stxff +++ /dev/null @@ -1,158 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nh LJ12_6 14.010 3.1900 0.2150 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nh harmonic 1.386 347.10 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 nh harmonic 1.464 261.80 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 nh ca harmonic 119.980 65.200 gaff nan nan -angleterm ca ca nh harmonic 120.950 86.200 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm c3 c3 nh harmonic 110.460 83.500 gaff nan nan -angleterm h1 c3 nh harmonic 109.790 61.200 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 nh c3 harmonic 114.510 65.100 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 os c3 harmonic 112.480 66.300 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nh ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nh c3 amber 0.0000 0.7330 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nh c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 nh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 os c3 amber 0.0000 -1.0000 0.2400 0.0000 gaff nan nan -dihedralterm h1 c3 os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan -dihedralterm h1 c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ca ca ca nh amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c3 c3 nh ca amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/28/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/28/vacuum.frcmod deleted file mode 100644 index 2dc2e75..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/vacuum.frcmod +++ /dev/null @@ -1,424 +0,0 @@ -Force Field parameters of UETJKJCLDAZMNX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 347.100 1.386 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 261.800 1.464 -ao-bm 261.800 1.464 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 232.500 1.538 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 284.800 1.432 -bj-cn 375.900 1.097 -bj-ct 375.900 1.097 -bk-bl 284.800 1.432 -bl-bm 232.500 1.538 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-db 375.900 1.097 -bm-dc 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 65.200 119.980 -aa-ao-bm 65.200 119.980 -ab-aa-ae 68.800 120.020 -ab-aa-ao 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 83.500 110.460 -ao-bh-ck 61.200 109.790 -ao-bh-cm 61.200 109.790 -ao-bm-bl 83.500 110.460 -ao-bm-db 61.200 109.790 -ao-bm-dc 61.200 109.790 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bm 65.100 114.510 -bh-bj-bk 85.300 107.970 -bh-bj-cn 46.900 109.560 -bh-bj-ct 46.900 109.560 -bj-bh-ck 46.900 109.560 -bj-bh-cm 46.900 109.560 -bj-bk-bl 66.300 112.480 -bk-bj-cn 62.400 109.780 -bk-bj-ct 62.400 109.780 -bk-bl-bm 85.300 107.970 -bk-bl-cw 62.400 109.780 -bk-bl-da 62.400 109.780 -bl-bm-db 46.900 109.560 -bl-bm-dc 46.900 109.560 -bm-bl-cw 46.900 109.560 -bm-bl-da 46.900 109.560 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -ck-bh-cm 38.800 108.460 -cn-bj-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -db-bm-dc 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ck 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-cm 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-db 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-dc 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bm 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bm 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dc 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cn 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ct 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ao-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-bh-bj-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bh-bj-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bh-bj-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bh-bj-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.79032 0.21500 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.77130 0.07260 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/28/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/28/vacuum.mol2 deleted file mode 100644 index e64f8f8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/vacuum.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -LIG -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.408 12.330 -11.989 aa 1 LIG 0.262477 - 2 C2 -6.516 11.754 -10.731 ab 1 LIG -0.266323 - 3 C3 -7.742 10.552 -13.021 ad 1 LIG -0.206542 - 4 C4 -7.024 11.746 -13.109 ae 1 LIG -0.202396 - 5 C5 -7.827 9.986 -11.743 af 1 LIG 0.060911 - 6 C6 -7.240 10.580 -10.604 ah 1 LIG 0.053924 - 7 C7 -7.609 9.715 -9.509 ai 1 LIG 0.095403 - 8 N1 -8.285 8.701 -9.977 aj 1 LIG -0.425834 - 9 N2 -8.437 8.840 -11.292 ak 1 LIG -0.028963 - 10 C8 -7.331 9.873 -8.023 an 1 LIG 0.037297 - 11 N3 -5.673 13.495 -12.118 ao 1 LIG -0.395738 - 12 C9 -5.962 10.482 -7.736 ap 1 LIG 0.094676 - 13 C10 -4.803 9.768 -8.046 aq 1 LIG -0.194207 - 14 C11 -3.562 10.325 -7.793 av 1 LIG -0.195110 - 15 C12 -3.453 11.601 -7.231 aw 1 LIG 0.105265 - 16 C13 -4.616 12.314 -6.915 ax 1 LIG -0.195110 - 17 C14 -5.866 11.757 -7.162 ay 1 LIG -0.194207 - 18 C15 -2.108 12.189 -6.963 az 1 LIG 0.035500 - 19 C16 -1.783 13.436 -6.447 bb 1 LIG -0.192771 - 20 N4 -0.444 13.491 -6.396 bc 1 LIG 0.225181 - 21 N5 0.164 12.417 -6.807 bd 1 LIG -0.440110 - 22 C17 -0.811 11.602 -7.180 bf 1 LIG -0.016293 - 23 C18 0.373 14.611 -5.930 bg 1 LIG -0.203320 - 24 C19 -5.886 14.507 -13.162 bh 1 LIG 0.049547 - 25 C20 -4.604 14.831 -13.909 bj 1 LIG 0.217353 - 26 O1 -3.637 15.208 -12.934 bk 1 LIG -0.471993 - 27 C21 -3.285 14.122 -12.120 bl 1 LIG 0.217353 - 28 C22 -4.511 13.822 -11.257 bm 1 LIG 0.049547 - 29 H1 -6.068 12.216 -9.871 bn 1 LIG 0.134786 - 30 H2 -8.201 10.110 -13.887 bo 1 LIG 0.134392 - 31 H3 -6.927 12.217 -14.077 bp 1 LIG 0.146757 - 32 H4 -8.960 8.158 -11.823 bq 1 LIG 0.278286 - 33 H5 -8.092 10.525 -7.586 bs 1 LIG 0.029211 - 34 H6 -7.421 8.919 -7.508 bt 1 LIG 0.029211 - 35 H7 -4.880 8.785 -8.484 bu 1 LIG 0.136513 - 36 H8 -2.667 9.763 -8.039 bv 1 LIG 0.135110 - 37 H9 -4.542 13.299 -6.478 bw 1 LIG 0.135110 - 38 H10 -6.757 12.312 -6.920 bx 1 LIG 0.136513 - 39 H11 -2.389 14.269 -6.127 by 1 LIG 0.150294 - 40 H12 -0.615 10.624 -7.585 bz 1 LIG 0.141729 - 41 H13 1.020 14.938 -6.745 cb 1 LIG 0.104327 - 42 H14 0.985 14.283 -5.089 ci 1 LIG 0.104327 - 43 H15 -0.264 15.438 -5.620 cj 1 LIG 0.104327 - 44 H16 -6.229 15.425 -12.677 ck 1 LIG 0.043232 - 45 H17 -6.679 14.219 -13.864 cm 1 LIG 0.043232 - 46 H18 -4.686 15.580 -14.661 cn 1 LIG 0.012665 - 47 H19 -4.301 13.938 -14.474 ct 1 LIG 0.012665 - 48 H20 -2.363 14.319 -11.570 cw 1 LIG 0.012665 - 49 H21 -3.079 13.229 -12.733 da 1 LIG 0.012665 - 50 H22 -4.691 14.654 -10.588 db 1 LIG 0.043232 - 51 H23 -4.218 12.948 -10.660 dc 1 LIG 0.043232 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 1 - 21 11 28 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 44 1 - 46 24 45 1 - 47 25 26 1 - 48 25 46 1 - 49 25 47 1 - 50 26 27 1 - 51 27 28 1 - 52 27 48 1 - 53 27 49 1 - 54 28 50 1 - 55 28 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/28/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/28/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/28/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/28/vacuum_gaff.frcmod deleted file mode 100644 index 2dc2e75..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/vacuum_gaff.frcmod +++ /dev/null @@ -1,424 +0,0 @@ -Force Field parameters of UETJKJCLDAZMNX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 347.100 1.386 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-ap 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-bh 261.800 1.464 -ao-bm 261.800 1.464 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bu 395.700 1.086 -av-aw 378.600 1.398 -av-bv 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-bx 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-by 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-bz 403.900 1.082 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bh-bj 232.500 1.538 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 284.800 1.432 -bj-cn 375.900 1.097 -bj-ct 375.900 1.097 -bk-bl 284.800 1.432 -bl-bm 232.500 1.538 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-db 375.900 1.097 -bm-dc 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ao-bh 65.200 119.980 -aa-ao-bm 65.200 119.980 -ab-aa-ae 68.800 120.020 -ab-aa-ao 86.200 120.950 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 86.200 120.950 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bh-bj 83.500 110.460 -ao-bh-ck 61.200 109.790 -ao-bh-cm 61.200 109.790 -ao-bm-bl 83.500 110.460 -ao-bm-db 61.200 109.790 -ao-bm-dc 61.200 109.790 -ap-an-bs 47.300 110.470 -ap-an-bt 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bu 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-bx 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bv 48.700 119.880 -av-aq-bu 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bv 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-bx 48.700 119.880 -ay-ax-bw 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-by 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-bz 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-by 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-cb 61.500 108.780 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-bz 64.300 118.470 -bh-ao-bm 65.100 114.510 -bh-bj-bk 85.300 107.970 -bh-bj-cn 46.900 109.560 -bh-bj-ct 46.900 109.560 -bj-bh-ck 46.900 109.560 -bj-bh-cm 46.900 109.560 -bj-bk-bl 66.300 112.480 -bk-bj-cn 62.400 109.780 -bk-bj-ct 62.400 109.780 -bk-bl-bm 85.300 107.970 -bk-bl-cw 62.400 109.780 -bk-bl-da 62.400 109.780 -bl-bm-db 46.900 109.560 -bl-bm-dc 46.900 109.560 -bm-bl-cw 46.900 109.560 -bm-bl-da 46.900 109.560 -bs-an-bt 39.000 107.580 -cb-bg-ci 38.800 108.460 -cb-bg-cj 38.800 108.460 -ci-bg-cj 38.800 108.460 -ck-bh-cm 38.800 108.460 -cn-bj-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -db-bm-dc 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-ck 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bh-cm 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-db 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bm-dc 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bm 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bm 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bm-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dc 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cn 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ct 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ao-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-bh-bj-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bh-bj-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bh-bj-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bh-bj-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ap-ax-ay-bx 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-by 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-bz 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.79032 0.21500 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.77130 0.07260 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/28/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/28/vacuum_stxat.mol2 deleted file mode 100644 index 66ec056..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/vacuum_stxat.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -LIG -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.408 12.330 -11.989 ca 1 LIG 0.262477 - 2 C2 -6.516 11.754 -10.731 ca 1 LIG -0.266323 - 3 C3 -7.742 10.552 -13.021 ca 1 LIG -0.206542 - 4 C4 -7.024 11.746 -13.109 ca 1 LIG -0.202396 - 5 C5 -7.827 9.986 -11.743 ca 1 LIG 0.060911 - 6 C6 -7.240 10.580 -10.604 ca 1 LIG 0.053924 - 7 C7 -7.609 9.715 -9.509 cc 1 LIG 0.095403 - 8 N1 -8.285 8.701 -9.977 nd 1 LIG -0.425834 - 9 N2 -8.437 8.840 -11.292 na 1 LIG -0.028963 - 10 C8 -7.331 9.873 -8.023 c3 1 LIG 0.037297 - 11 N3 -5.673 13.495 -12.118 nh 1 LIG -0.395738 - 12 C9 -5.962 10.482 -7.736 ca 1 LIG 0.094676 - 13 C10 -4.803 9.768 -8.046 ca 1 LIG -0.194207 - 14 C11 -3.562 10.325 -7.793 ca 1 LIG -0.195110 - 15 C12 -3.453 11.601 -7.231 ca 1 LIG 0.105265 - 16 C13 -4.616 12.314 -6.915 ca 1 LIG -0.195110 - 17 C14 -5.866 11.757 -7.162 ca 1 LIG -0.194207 - 18 C15 -2.108 12.189 -6.963 cc 1 LIG 0.035500 - 19 C16 -1.783 13.436 -6.447 cd 1 LIG -0.192771 - 20 N4 -0.444 13.491 -6.396 na 1 LIG 0.225181 - 21 N5 0.164 12.417 -6.807 nd 1 LIG -0.440110 - 22 C17 -0.811 11.602 -7.180 cc 1 LIG -0.016293 - 23 C18 0.373 14.611 -5.930 c3 1 LIG -0.203320 - 24 C19 -5.886 14.507 -13.162 c3 1 LIG 0.049547 - 25 C20 -4.604 14.831 -13.909 c3 1 LIG 0.217353 - 26 O1 -3.637 15.208 -12.934 os 1 LIG -0.471993 - 27 C21 -3.285 14.122 -12.120 c3 1 LIG 0.217353 - 28 C22 -4.511 13.822 -11.257 c3 1 LIG 0.049547 - 29 H1 -6.068 12.216 -9.871 ha 1 LIG 0.134786 - 30 H2 -8.201 10.110 -13.887 ha 1 LIG 0.134392 - 31 H3 -6.927 12.217 -14.077 ha 1 LIG 0.146757 - 32 H4 -8.960 8.158 -11.823 hn 1 LIG 0.278286 - 33 H5 -8.092 10.525 -7.586 hc 1 LIG 0.029211 - 34 H6 -7.421 8.919 -7.508 hc 1 LIG 0.029211 - 35 H7 -4.880 8.785 -8.484 ha 1 LIG 0.136513 - 36 H8 -2.667 9.763 -8.039 ha 1 LIG 0.135110 - 37 H9 -4.542 13.299 -6.478 ha 1 LIG 0.135110 - 38 H10 -6.757 12.312 -6.920 ha 1 LIG 0.136513 - 39 H11 -2.389 14.269 -6.127 h4 1 LIG 0.150294 - 40 H12 -0.615 10.624 -7.585 h4 1 LIG 0.141729 - 41 H13 1.020 14.938 -6.745 h1 1 LIG 0.104327 - 42 H14 0.985 14.283 -5.089 h1 1 LIG 0.104327 - 43 H15 -0.264 15.438 -5.620 h1 1 LIG 0.104327 - 44 H16 -6.229 15.425 -12.677 h1 1 LIG 0.043232 - 45 H17 -6.679 14.219 -13.864 h1 1 LIG 0.043232 - 46 H18 -4.686 15.580 -14.661 h1 1 LIG 0.012665 - 47 H19 -4.301 13.938 -14.474 h1 1 LIG 0.012665 - 48 H20 -2.363 14.319 -11.570 h1 1 LIG 0.012665 - 49 H21 -3.079 13.229 -12.733 h1 1 LIG 0.012665 - 50 H22 -4.691 14.654 -10.588 h1 1 LIG 0.043232 - 51 H23 -4.218 12.948 -10.660 h1 1 LIG 0.043232 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 1 - 21 11 28 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 44 1 - 46 24 45 1 - 47 25 26 1 - 48 25 46 1 - 49 25 47 1 - 50 26 27 1 - 51 27 28 1 - 52 27 48 1 - 53 27 49 1 - 54 28 50 1 - 55 28 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/28/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/28/vacuum_sybyl.mol2 deleted file mode 100644 index 48de305..0000000 --- a/atm/cdk8/002_ffengine/forcefield/28/vacuum_sybyl.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -LIG -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.408 12.330 -11.989 C.aa 1 LIG 0.262477 - 2 C2 -6.516 11.754 -10.731 C.ab 1 LIG -0.266323 - 3 C3 -7.742 10.552 -13.021 C.ad 1 LIG -0.206542 - 4 C4 -7.024 11.746 -13.109 C.ae 1 LIG -0.202396 - 5 C5 -7.827 9.986 -11.743 C.af 1 LIG 0.060911 - 6 C6 -7.240 10.580 -10.604 C.ah 1 LIG 0.053924 - 7 C7 -7.609 9.715 -9.509 C.ai 1 LIG 0.095403 - 8 N1 -8.285 8.701 -9.977 N.aj 1 LIG -0.425834 - 9 N2 -8.437 8.840 -11.292 N.ak 1 LIG -0.028963 - 10 C8 -7.331 9.873 -8.023 C.an 1 LIG 0.037297 - 11 N3 -5.673 13.495 -12.118 N.ao 1 LIG -0.395738 - 12 C9 -5.962 10.482 -7.736 C.ap 1 LIG 0.094676 - 13 C10 -4.803 9.768 -8.046 C.aq 1 LIG -0.194207 - 14 C11 -3.562 10.325 -7.793 C.av 1 LIG -0.195110 - 15 C12 -3.453 11.601 -7.231 C.aw 1 LIG 0.105265 - 16 C13 -4.616 12.314 -6.915 C.ax 1 LIG -0.195110 - 17 C14 -5.866 11.757 -7.162 C.ay 1 LIG -0.194207 - 18 C15 -2.108 12.189 -6.963 C.az 1 LIG 0.035500 - 19 C16 -1.783 13.436 -6.447 C.bb 1 LIG -0.192771 - 20 N4 -0.444 13.491 -6.396 N.bc 1 LIG 0.225181 - 21 N5 0.164 12.417 -6.807 N.bd 1 LIG -0.440110 - 22 C17 -0.811 11.602 -7.180 C.bf 1 LIG -0.016293 - 23 C18 0.373 14.611 -5.930 C.bg 1 LIG -0.203320 - 24 C19 -5.886 14.507 -13.162 C.bh 1 LIG 0.049547 - 25 C20 -4.604 14.831 -13.909 C.bj 1 LIG 0.217353 - 26 O1 -3.637 15.208 -12.934 O.bk 1 LIG -0.471993 - 27 C21 -3.285 14.122 -12.120 C.bl 1 LIG 0.217353 - 28 C22 -4.511 13.822 -11.257 C.bm 1 LIG 0.049547 - 29 H1 -6.068 12.216 -9.871 H.bn 1 LIG 0.134786 - 30 H2 -8.201 10.110 -13.887 H.bo 1 LIG 0.134392 - 31 H3 -6.927 12.217 -14.077 H.bp 1 LIG 0.146757 - 32 H4 -8.960 8.158 -11.823 H.bq 1 LIG 0.278286 - 33 H5 -8.092 10.525 -7.586 H.bs 1 LIG 0.029211 - 34 H6 -7.421 8.919 -7.508 H.bt 1 LIG 0.029211 - 35 H7 -4.880 8.785 -8.484 H.bu 1 LIG 0.136513 - 36 H8 -2.667 9.763 -8.039 H.bv 1 LIG 0.135110 - 37 H9 -4.542 13.299 -6.478 H.bw 1 LIG 0.135110 - 38 H10 -6.757 12.312 -6.920 H.bx 1 LIG 0.136513 - 39 H11 -2.389 14.269 -6.127 H.by 1 LIG 0.150294 - 40 H12 -0.615 10.624 -7.585 H.bz 1 LIG 0.141729 - 41 H13 1.020 14.938 -6.745 H.cb 1 LIG 0.104327 - 42 H14 0.985 14.283 -5.089 H.ci 1 LIG 0.104327 - 43 H15 -0.264 15.438 -5.620 H.cj 1 LIG 0.104327 - 44 H16 -6.229 15.425 -12.677 H.ck 1 LIG 0.043232 - 45 H17 -6.679 14.219 -13.864 H.cm 1 LIG 0.043232 - 46 H18 -4.686 15.580 -14.661 H.cn 1 LIG 0.012665 - 47 H19 -4.301 13.938 -14.474 H.ct 1 LIG 0.012665 - 48 H20 -2.363 14.319 -11.570 H.cw 1 LIG 0.012665 - 49 H21 -3.079 13.229 -12.733 H.da 1 LIG 0.012665 - 50 H22 -4.691 14.654 -10.588 H.db 1 LIG 0.043232 - 51 H23 -4.218 12.948 -10.660 H.dc 1 LIG 0.043232 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 12 1 - 18 10 33 1 - 19 10 34 1 - 20 11 24 1 - 21 11 28 1 - 22 12 13 2 - 23 12 17 1 - 24 13 14 1 - 25 13 35 1 - 26 14 15 2 - 27 14 36 1 - 28 15 16 1 - 29 15 18 1 - 30 16 17 2 - 31 16 37 1 - 32 17 38 1 - 33 18 19 2 - 34 18 22 1 - 35 19 20 1 - 36 19 39 1 - 37 20 21 1 - 38 20 23 1 - 39 21 22 2 - 40 22 40 1 - 41 23 41 1 - 42 23 42 1 - 43 23 43 1 - 44 24 25 1 - 45 24 44 1 - 46 24 45 1 - 47 25 26 1 - 48 25 46 1 - 49 25 47 1 - 50 26 27 1 - 51 27 28 1 - 52 27 48 1 - 53 27 49 1 - 54 28 50 1 - 55 28 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/29/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/29/L1.frcmod deleted file mode 100644 index 0e1fa44..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/L1.frcmod +++ /dev/null @@ -1,420 +0,0 @@ -Force Field parameters of WVZGDHXIWUSKHK-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 32.060 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 15.999 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 209.800 1.791 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 653.200 1.466 -ao-bj 653.200 1.466 -ao-bk 303.100 1.696 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bv 395.700 1.086 -av-aw 378.600 1.398 -av-bw 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-by 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-bz 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-cb 403.900 1.082 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bk-bl 282.000 1.443 -bk-cm 511.300 1.019 -bl-bm 256.900 1.508 -bl-bn 256.900 1.508 -bl-cn 390.200 1.089 -bm-bn 256.900 1.508 -bm-ct 393.900 1.087 -bm-cw 393.900 1.087 -bn-da 393.900 1.087 -bn-db 393.900 1.087 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ao-bh 94.300 108.350 -aa-ao-bj 94.300 108.350 -aa-ao-bk 92.200 102.440 -ab-aa-ae 68.800 120.020 -ab-aa-ao 63.400 119.420 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 63.400 119.420 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bk-bl 64.300 115.250 -ao-bk-cm 44.500 109.500 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bv 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-by 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bw 48.700 119.880 -av-aq-bv 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bw 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-by 48.700 119.880 -ay-ax-bx 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-bz 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-cb 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-bz 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-cb 64.300 118.470 -bh-ao-bj 126.400 121.410 -bh-ao-bk 123.400 107.130 -bj-ao-bk 123.400 107.130 -bk-bl-bm 82.100 118.310 -bk-bl-bn 82.100 118.310 -bk-bl-cn 61.000 113.390 -bl-bk-cm 48.300 109.960 -bl-bm-bn 90.200 60.000 -bl-bm-ct 46.100 117.690 -bl-bm-cw 46.100 117.690 -bl-bn-bm 90.200 60.000 -bl-bn-da 46.100 117.690 -bl-bn-db 46.100 117.690 -bm-bl-bn 90.200 60.000 -bm-bl-cn 45.900 118.690 -bm-bn-da 46.100 117.690 -bm-bn-db 46.100 117.690 -bn-bl-cn 45.900 118.690 -bn-bm-ct 46.100 117.690 -bn-bm-cw 46.100 117.690 -bt-an-bu 39.000 107.580 -ci-bg-cj 38.800 108.460 -ci-bg-ck 38.800 108.460 -cj-bg-ck 38.800 108.460 -ct-bm-cw 38.100 114.430 -da-bn-db 38.100 114.430 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bk-bl 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bk-cm 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bj 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bk 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bj 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bk 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cn 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-bl 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cm 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ao-bk-bl 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ao-bk-cm 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cm 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cn 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bm-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bm-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bm-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bm-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-bw 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-by 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.98249 0.28240 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.71069 0.14630 -bj 1.71069 0.14630 -bk 1.96857 0.05220 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.35930 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/29/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/29/L1.mol2 deleted file mode 100644 index f58885e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/L1.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L1 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.373 12.349 -11.988 aa 1 L1 0.021038 - 2 C2 -6.519 11.817 -10.726 ab 1 L1 -0.244819 - 3 C3 -7.692 10.575 -13.008 ad 1 L1 -0.200664 - 4 C4 -6.948 11.765 -13.116 ae 1 L1 -0.184324 - 5 C5 -7.813 10.008 -11.749 af 1 L1 0.072127 - 6 C6 -7.240 10.616 -10.595 ah 1 L1 0.062547 - 7 C7 -7.609 9.743 -9.511 ai 1 L1 0.101611 - 8 N1 -8.276 8.729 -9.965 aj 1 L1 -0.414211 - 9 N2 -8.419 8.876 -11.288 ak 1 L1 -0.018031 - 10 C8 -7.333 9.899 -8.018 an 1 L1 0.030517 - 11 S1 -5.406 13.806 -12.201 ao 1 L1 1.076665 - 12 C9 -5.976 10.486 -7.725 ap 1 L1 0.085081 - 13 C10 -5.869 11.752 -7.152 aq 1 L1 -0.197388 - 14 C11 -4.612 12.300 -6.895 av 1 L1 -0.196868 - 15 C12 -3.442 11.584 -7.201 aw 1 L1 0.103752 - 16 C13 -3.568 10.318 -7.764 ax 1 L1 -0.196868 - 17 C14 -4.821 9.763 -8.031 ay 1 L1 -0.197388 - 18 C15 -2.103 12.158 -6.933 az 1 L1 0.027771 - 19 C16 -1.760 13.425 -6.423 bb 1 L1 -0.195052 - 20 N3 -0.426 13.453 -6.393 bc 1 L1 0.224237 - 21 N4 0.159 12.344 -6.793 bd 1 L1 -0.431156 - 22 C17 -0.821 11.551 -7.138 bf 1 L1 -0.025678 - 23 C18 0.419 14.582 -5.970 bg 1 L1 -0.204190 - 24 O1 -4.460 13.417 -13.228 bh 1 L1 -0.556098 - 25 O2 -6.336 14.902 -12.429 bj 1 L1 -0.556098 - 26 N5 -4.550 14.120 -10.691 bk 1 L1 -0.629913 - 27 C19 -3.300 13.442 -10.369 bl 1 L1 0.011876 - 28 C20 -2.072 13.993 -11.075 bm 1 L1 -0.212578 - 29 C21 -2.263 14.244 -9.609 bn 1 L1 -0.212578 - 30 H1 -6.096 12.284 -9.843 bo 1 L1 0.163881 - 31 H2 -8.138 10.117 -13.902 bp 1 L1 0.157397 - 32 H3 -6.822 12.201 -14.064 bq 1 L1 0.176858 - 33 H4 -8.954 8.205 -11.839 bs 1 L1 0.292020 - 34 H5 -8.103 10.522 -7.559 bt 1 L1 0.046080 - 35 H6 -7.419 8.916 -7.510 bu 1 L1 0.046080 - 36 H7 -6.759 12.324 -6.916 bv 1 L1 0.138523 - 37 H8 -4.545 13.302 -6.461 bw 1 L1 0.142060 - 38 H9 -2.674 9.749 -8.004 bx 1 L1 0.142060 - 39 H10 -4.888 8.783 -8.465 by 1 L1 0.138523 - 40 H11 -2.365 14.244 -6.100 bz 1 L1 0.147469 - 41 H12 -0.624 10.591 -7.550 cb 1 L1 0.175278 - 42 H13 1.044 14.839 -6.819 ci 1 L1 0.104628 - 43 H14 1.023 14.296 -5.136 cj 1 L1 0.104628 - 44 H15 -0.212 15.435 -5.729 ck 1 L1 0.104628 - 45 H16 -4.849 14.901 -10.120 cm 1 L1 0.377200 - 46 H17 -3.380 12.353 -10.183 cn 1 L1 0.093932 - 47 H18 -1.287 13.300 -11.374 ct 1 L1 0.126358 - 48 H19 -2.193 14.822 -11.760 cw 1 L1 0.126358 - 49 H20 -2.581 15.212 -9.243 da 1 L1 0.126358 - 50 H21 -1.551 13.743 -8.937 db 1 L1 0.126358 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 25 2 - 22 11 26 1 - 23 12 13 2 - 24 12 17 1 - 25 13 14 1 - 26 13 36 1 - 27 14 15 2 - 28 14 37 1 - 29 15 16 1 - 30 15 18 1 - 31 16 17 2 - 32 16 38 1 - 33 17 39 1 - 34 18 19 2 - 35 18 22 1 - 36 19 20 1 - 37 19 40 1 - 38 20 21 1 - 39 20 23 1 - 40 21 22 2 - 41 22 41 1 - 42 23 42 1 - 43 23 43 1 - 44 23 44 1 - 45 26 27 1 - 46 26 45 1 - 47 27 28 1 - 48 27 29 1 - 49 27 46 1 - 50 28 29 1 - 51 28 47 1 - 52 28 48 1 - 53 29 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/29/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/29/L2.frcmod deleted file mode 100644 index 0e1fa44..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/L2.frcmod +++ /dev/null @@ -1,420 +0,0 @@ -Force Field parameters of WVZGDHXIWUSKHK-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 32.060 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 15.999 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 209.800 1.791 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 653.200 1.466 -ao-bj 653.200 1.466 -ao-bk 303.100 1.696 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bv 395.700 1.086 -av-aw 378.600 1.398 -av-bw 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-by 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-bz 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-cb 403.900 1.082 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bk-bl 282.000 1.443 -bk-cm 511.300 1.019 -bl-bm 256.900 1.508 -bl-bn 256.900 1.508 -bl-cn 390.200 1.089 -bm-bn 256.900 1.508 -bm-ct 393.900 1.087 -bm-cw 393.900 1.087 -bn-da 393.900 1.087 -bn-db 393.900 1.087 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ao-bh 94.300 108.350 -aa-ao-bj 94.300 108.350 -aa-ao-bk 92.200 102.440 -ab-aa-ae 68.800 120.020 -ab-aa-ao 63.400 119.420 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 63.400 119.420 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bk-bl 64.300 115.250 -ao-bk-cm 44.500 109.500 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bv 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-by 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bw 48.700 119.880 -av-aq-bv 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bw 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-by 48.700 119.880 -ay-ax-bx 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-bz 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-cb 46.300 127.960 -bb-az-bf 70.300 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1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/29/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/29/L2.mol2 deleted file mode 100644 index d9c8b75..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/L2.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L2 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.373 12.349 -11.988 aa 1 L2 0.021038 - 2 C2 -6.519 11.817 -10.726 ab 1 L2 -0.244819 - 3 C3 -7.692 10.575 -13.008 ad 1 L2 -0.200664 - 4 C4 -6.948 11.765 -13.116 ae 1 L2 -0.184324 - 5 C5 -7.813 10.008 -11.749 af 1 L2 0.072127 - 6 C6 -7.240 10.616 -10.595 ah 1 L2 0.062547 - 7 C7 -7.609 9.743 -9.511 ai 1 L2 0.101611 - 8 N1 -8.276 8.729 -9.965 aj 1 L2 -0.414211 - 9 N2 -8.419 8.876 -11.288 ak 1 L2 -0.018031 - 10 C8 -7.333 9.899 -8.018 an 1 L2 0.030517 - 11 S1 -5.406 13.806 -12.201 ao 1 L2 1.076665 - 12 C9 -5.976 10.486 -7.725 ap 1 L2 0.085081 - 13 C10 -5.869 11.752 -7.152 aq 1 L2 -0.197388 - 14 C11 -4.612 12.300 -6.895 av 1 L2 -0.196868 - 15 C12 -3.442 11.584 -7.201 aw 1 L2 0.103752 - 16 C13 -3.568 10.318 -7.764 ax 1 L2 -0.196868 - 17 C14 -4.821 9.763 -8.031 ay 1 L2 -0.197388 - 18 C15 -2.103 12.158 -6.933 az 1 L2 0.027771 - 19 C16 -1.760 13.425 -6.423 bb 1 L2 -0.195052 - 20 N3 -0.426 13.453 -6.393 bc 1 L2 0.224237 - 21 N4 0.159 12.344 -6.793 bd 1 L2 -0.431156 - 22 C17 -0.821 11.551 -7.138 bf 1 L2 -0.025678 - 23 C18 0.419 14.582 -5.970 bg 1 L2 -0.204190 - 24 O1 -4.460 13.417 -13.228 bh 1 L2 -0.556098 - 25 O2 -6.336 14.902 -12.429 bj 1 L2 -0.556098 - 26 N5 -4.550 14.120 -10.691 bk 1 L2 -0.629913 - 27 C19 -3.300 13.442 -10.369 bl 1 L2 0.011876 - 28 C20 -2.072 13.993 -11.075 bm 1 L2 -0.212578 - 29 C21 -2.263 14.244 -9.609 bn 1 L2 -0.212578 - 30 H1 -6.096 12.284 -9.843 bo 1 L2 0.163881 - 31 H2 -8.138 10.117 -13.902 bp 1 L2 0.157397 - 32 H3 -6.822 12.201 -14.064 bq 1 L2 0.176858 - 33 H4 -8.954 8.205 -11.839 bs 1 L2 0.292020 - 34 H5 -8.103 10.522 -7.559 bt 1 L2 0.046080 - 35 H6 -7.419 8.916 -7.510 bu 1 L2 0.046080 - 36 H7 -6.759 12.324 -6.916 bv 1 L2 0.138523 - 37 H8 -4.545 13.302 -6.461 bw 1 L2 0.142060 - 38 H9 -2.674 9.749 -8.004 bx 1 L2 0.142060 - 39 H10 -4.888 8.783 -8.465 by 1 L2 0.138523 - 40 H11 -2.365 14.244 -6.100 bz 1 L2 0.147469 - 41 H12 -0.624 10.591 -7.550 cb 1 L2 0.175278 - 42 H13 1.044 14.839 -6.819 ci 1 L2 0.104628 - 43 H14 1.023 14.296 -5.136 cj 1 L2 0.104628 - 44 H15 -0.212 15.435 -5.729 ck 1 L2 0.104628 - 45 H16 -4.849 14.901 -10.120 cm 1 L2 0.377200 - 46 H17 -3.380 12.353 -10.183 cn 1 L2 0.093932 - 47 H18 -1.287 13.300 -11.374 ct 1 L2 0.126358 - 48 H19 -2.193 14.822 -11.760 cw 1 L2 0.126358 - 49 H20 -2.581 15.212 -9.243 da 1 L2 0.126358 - 50 H21 -1.551 13.743 -8.937 db 1 L2 0.126358 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 25 2 - 22 11 26 1 - 23 12 13 2 - 24 12 17 1 - 25 13 14 1 - 26 13 36 1 - 27 14 15 2 - 28 14 37 1 - 29 15 16 1 - 30 15 18 1 - 31 16 17 2 - 32 16 38 1 - 33 17 39 1 - 34 18 19 2 - 35 18 22 1 - 36 19 20 1 - 37 19 40 1 - 38 20 21 1 - 39 20 23 1 - 40 21 22 2 - 41 22 41 1 - 42 23 42 1 - 43 23 43 1 - 44 23 44 1 - 45 26 27 1 - 46 26 45 1 - 47 27 28 1 - 48 27 29 1 - 49 27 46 1 - 50 28 29 1 - 51 28 47 1 - 52 28 48 1 - 53 29 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/29/leaprc_header b/atm/cdk8/002_ffengine/forcefield/29/leaprc_header deleted file mode 100644 index 93b5390..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/leaprc_header +++ /dev/null @@ -1,53 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "S" "sp3" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp3" } - { "bh" "O" "sp2" } - { "bj" "O" "sp2" } - { "bk" "N" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/29/ligand.ac b/atm/cdk8/002_ffengine/forcefield/29/ligand.ac deleted file mode 100644 index c007e2d..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/ligand.ac +++ /dev/null @@ -1,106 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C21 N5 O2 S1 -ATOM 1 C1 MOL 1 -6.373 12.349 -11.988 0.000000 ca -ATOM 2 C2 MOL 1 -6.519 11.817 -10.726 0.000000 ca -ATOM 3 C3 MOL 1 -7.692 10.575 -13.008 0.000000 ca -ATOM 4 C4 MOL 1 -6.948 11.765 -13.116 0.000000 ca -ATOM 5 C5 MOL 1 -7.813 10.008 -11.749 0.000000 ca -ATOM 6 C6 MOL 1 -7.240 10.616 -10.595 0.000000 ca -ATOM 7 C7 MOL 1 -7.609 9.743 -9.511 0.000000 cc -ATOM 8 N1 MOL 1 -8.276 8.729 -9.965 0.000000 nd -ATOM 9 N2 MOL 1 -8.419 8.876 -11.288 0.000000 na -ATOM 10 C8 MOL 1 -7.333 9.899 -8.018 0.000000 c3 -ATOM 11 S1 MOL 1 -5.406 13.806 -12.201 0.000000 sy -ATOM 12 C9 MOL 1 -5.976 10.486 -7.725 0.000000 ca -ATOM 13 C10 MOL 1 -5.869 11.752 -7.152 0.000000 ca -ATOM 14 C11 MOL 1 -4.612 12.300 -6.895 0.000000 ca -ATOM 15 C12 MOL 1 -3.442 11.584 -7.201 0.000000 ca -ATOM 16 C13 MOL 1 -3.568 10.318 -7.764 0.000000 ca -ATOM 17 C14 MOL 1 -4.821 9.763 -8.031 0.000000 ca -ATOM 18 C15 MOL 1 -2.103 12.158 -6.933 0.000000 cc -ATOM 19 C16 MOL 1 -1.760 13.425 -6.423 0.000000 cd -ATOM 20 N3 MOL 1 -0.426 13.453 -6.393 0.000000 na -ATOM 21 N4 MOL 1 0.159 12.344 -6.793 0.000000 nd -ATOM 22 C17 MOL 1 -0.821 11.551 -7.138 0.000000 cc -ATOM 23 C18 MOL 1 0.419 14.582 -5.970 0.000000 c3 -ATOM 24 O1 MOL 1 -4.460 13.417 -13.228 0.000000 o -ATOM 25 O2 MOL 1 -6.336 14.902 -12.429 0.000000 o -ATOM 26 N5 MOL 1 -4.550 14.120 -10.691 0.000000 n7 -ATOM 27 C19 MOL 1 -3.300 13.442 -10.369 0.000000 cx -ATOM 28 C20 MOL 1 -2.072 13.993 -11.075 0.000000 cx -ATOM 29 C21 MOL 1 -2.263 14.244 -9.609 0.000000 cx -ATOM 30 H1 MOL 1 -6.096 12.284 -9.843 0.000000 ha -ATOM 31 H2 MOL 1 -8.138 10.117 -13.902 0.000000 ha -ATOM 32 H3 MOL 1 -6.822 12.201 -14.064 0.000000 ha -ATOM 33 H4 MOL 1 -8.954 8.205 -11.839 0.000000 hn -ATOM 34 H5 MOL 1 -8.103 10.522 -7.559 0.000000 hc -ATOM 35 H6 MOL 1 -7.419 8.916 -7.510 0.000000 hc -ATOM 36 H7 MOL 1 -6.759 12.324 -6.916 0.000000 ha -ATOM 37 H8 MOL 1 -4.545 13.302 -6.461 0.000000 ha -ATOM 38 H9 MOL 1 -2.674 9.749 -8.004 0.000000 ha -ATOM 39 H10 MOL 1 -4.888 8.783 -8.465 0.000000 ha -ATOM 40 H11 MOL 1 -2.365 14.244 -6.100 0.000000 h4 -ATOM 41 H12 MOL 1 -0.624 10.591 -7.550 0.000000 h4 -ATOM 42 H13 MOL 1 1.044 14.839 -6.819 0.000000 h1 -ATOM 43 H14 MOL 1 1.023 14.296 -5.136 0.000000 h1 -ATOM 44 H15 MOL 1 -0.212 15.435 -5.729 0.000000 h1 -ATOM 45 H16 MOL 1 -4.849 14.901 -10.120 0.000000 hn -ATOM 46 H17 MOL 1 -3.380 12.353 -10.183 0.000000 h1 -ATOM 47 H18 MOL 1 -1.287 13.300 -11.374 0.000000 hc -ATOM 48 H19 MOL 1 -2.193 14.822 -11.760 0.000000 hc -ATOM 49 H20 MOL 1 -2.581 15.212 -9.243 0.000000 hc -ATOM 50 H21 MOL 1 -1.551 13.743 -8.937 0.000000 hc -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 11 1 C1 S1 -BOND 4 2 6 8 C2 C6 -BOND 5 2 30 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 31 1 C3 H2 -BOND 9 4 32 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 33 1 N2 H4 -BOND 17 10 12 1 C8 C9 -BOND 18 10 34 1 C8 H5 -BOND 19 10 35 1 C8 H6 -BOND 20 11 24 2 S1 O1 -BOND 21 11 25 2 S1 O2 -BOND 22 11 26 1 S1 N5 -BOND 23 12 13 7 C9 C10 -BOND 24 12 17 8 C9 C14 -BOND 25 13 14 8 C10 C11 -BOND 26 13 36 1 C10 H7 -BOND 27 14 15 7 C11 C12 -BOND 28 14 37 1 C11 H8 -BOND 29 15 16 8 C12 C13 -BOND 30 15 18 1 C12 C15 -BOND 31 16 17 7 C13 C14 -BOND 32 16 38 1 C13 H9 -BOND 33 17 39 1 C14 H10 -BOND 34 18 19 8 C15 C16 -BOND 35 18 22 7 C15 C17 -BOND 36 19 20 7 C16 N3 -BOND 37 19 40 1 C16 H11 -BOND 38 20 21 7 N3 N4 -BOND 39 20 23 1 N3 C18 -BOND 40 21 22 8 N4 C17 -BOND 41 22 41 1 C17 H12 -BOND 42 23 42 1 C18 H13 -BOND 43 23 43 1 C18 H14 -BOND 44 23 44 1 C18 H15 -BOND 45 26 27 1 N5 C19 -BOND 46 26 45 1 N5 H16 -BOND 47 27 28 1 C19 C20 -BOND 48 27 29 1 C19 C21 -BOND 49 27 46 1 C19 H17 -BOND 50 28 29 1 C20 C21 -BOND 51 28 47 1 C20 H18 -BOND 52 28 48 1 C20 H19 -BOND 53 29 49 1 C21 H20 -BOND 54 29 50 1 C21 H21 diff --git a/atm/cdk8/002_ffengine/forcefield/29/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/29/ligand.stxff deleted file mode 100644 index ad4296a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/ligand.stxff +++ /dev/null @@ -1,174 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype sy LJ12_6 32.060 3.5324 0.2824 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype n7 LJ12_6 14.010 3.5076 0.0522 gaff nan nan -atomtype cx LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca sy harmonic 1.791 209.80 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm o sy harmonic 1.466 653.20 gaff nan nan -bondterm n7 sy harmonic 1.696 303.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm cx n7 harmonic 1.443 282.00 gaff nan nan -bondterm hn n7 harmonic 1.019 511.30 gaff nan nan -bondterm cx cx harmonic 1.508 256.90 gaff nan nan -bondterm cx h1 harmonic 1.089 390.20 gaff nan nan -bondterm cx hc harmonic 1.087 393.90 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca sy o harmonic 108.350 94.300 gaff nan nan -angleterm ca sy n7 harmonic 102.440 92.200 gaff nan nan -angleterm ca ca sy harmonic 119.420 63.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm cx n7 sy harmonic 115.250 64.300 gaff nan nan -angleterm hn n7 sy harmonic 109.500 44.500 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm o sy o harmonic 121.410 126.400 gaff nan nan -angleterm n7 sy o harmonic 107.130 123.400 gaff nan nan -angleterm cx cx n7 harmonic 118.310 82.100 gaff nan nan -angleterm h1 cx n7 harmonic 113.390 61.000 gaff nan nan -angleterm cx n7 hn harmonic 109.960 48.300 gaff nan nan -angleterm cx cx cx harmonic 60.000 90.200 gaff nan nan -angleterm cx cx hc harmonic 117.690 46.100 gaff nan nan -angleterm cx cx h1 harmonic 118.690 45.900 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc cx hc harmonic 114.430 38.100 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cx n7 sy ca amber 0.0000 -3.1333 0.0000 0.0000 gaff nan nan -dihedralterm hn n7 sy ca amber 0.0000 -3.1333 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca sy o amber 0.0000 1.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca sy n7 amber 0.0000 1.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca sy amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca sy amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cx cx n7 sy amber 0.0000 0.0000 0.3000 0.0000 gaff nan nan -dihedralterm h1 cx n7 sy amber 0.0000 0.0000 0.3000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cx n7 sy o amber 0.0000 -3.1333 0.0000 0.0000 gaff nan nan -dihedralterm hn n7 sy o amber 0.0000 -3.1333 0.0000 0.0000 gaff nan nan -dihedralterm cx cx cx n7 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc cx cx n7 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cx cx cx cx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cx cx cx hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cx cx n7 hn amber 0.0000 0.0000 0.2170 0.0000 gaff nan nan -dihedralterm h1 cx n7 hn amber 0.0000 0.0000 0.3000 0.0000 gaff nan nan -dihedralterm cx cx cx h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cx cx hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc cx cx hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ca ca ca sy amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/29/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/29/vacuum.frcmod deleted file mode 100644 index 0e1fa44..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/vacuum.frcmod +++ /dev/null @@ -1,420 +0,0 @@ -Force Field parameters of WVZGDHXIWUSKHK-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 32.060 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 15.999 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 209.800 1.791 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 653.200 1.466 -ao-bj 653.200 1.466 -ao-bk 303.100 1.696 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bv 395.700 1.086 -av-aw 378.600 1.398 -av-bw 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-by 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-bz 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-cb 403.900 1.082 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bk-bl 282.000 1.443 -bk-cm 511.300 1.019 -bl-bm 256.900 1.508 -bl-bn 256.900 1.508 -bl-cn 390.200 1.089 -bm-bn 256.900 1.508 -bm-ct 393.900 1.087 -bm-cw 393.900 1.087 -bn-da 393.900 1.087 -bn-db 393.900 1.087 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ao-bh 94.300 108.350 -aa-ao-bj 94.300 108.350 -aa-ao-bk 92.200 102.440 -ab-aa-ae 68.800 120.020 -ab-aa-ao 63.400 119.420 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 63.400 119.420 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bk-bl 64.300 115.250 -ao-bk-cm 44.500 109.500 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bv 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-by 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bw 48.700 119.880 -av-aq-bv 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bw 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-by 48.700 119.880 -ay-ax-bx 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-bz 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-cb 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-bz 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-cb 64.300 118.470 -bh-ao-bj 126.400 121.410 -bh-ao-bk 123.400 107.130 -bj-ao-bk 123.400 107.130 -bk-bl-bm 82.100 118.310 -bk-bl-bn 82.100 118.310 -bk-bl-cn 61.000 113.390 -bl-bk-cm 48.300 109.960 -bl-bm-bn 90.200 60.000 -bl-bm-ct 46.100 117.690 -bl-bm-cw 46.100 117.690 -bl-bn-bm 90.200 60.000 -bl-bn-da 46.100 117.690 -bl-bn-db 46.100 117.690 -bm-bl-bn 90.200 60.000 -bm-bl-cn 45.900 118.690 -bm-bn-da 46.100 117.690 -bm-bn-db 46.100 117.690 -bn-bl-cn 45.900 118.690 -bn-bm-ct 46.100 117.690 -bn-bm-cw 46.100 117.690 -bt-an-bu 39.000 107.580 -ci-bg-cj 38.800 108.460 -ci-bg-ck 38.800 108.460 -cj-bg-ck 38.800 108.460 -ct-bm-cw 38.100 114.430 -da-bn-db 38.100 114.430 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bk-bl 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bk-cm 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bj 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bk 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bj 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bk 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cn 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-bl 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cm 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ao-bk-bl 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ao-bk-cm 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cm 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cn 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bm-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bm-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bm-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bm-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-bw 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-by 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.98249 0.28240 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.71069 0.14630 -bj 1.71069 0.14630 -bk 1.96857 0.05220 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.35930 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/29/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/29/vacuum.mol2 deleted file mode 100644 index 5828a07..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/vacuum.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.373 12.349 -11.988 aa 1 LIG 0.021038 - 2 C2 -6.519 11.817 -10.726 ab 1 LIG -0.244819 - 3 C3 -7.692 10.575 -13.008 ad 1 LIG -0.200664 - 4 C4 -6.948 11.765 -13.116 ae 1 LIG -0.184324 - 5 C5 -7.813 10.008 -11.749 af 1 LIG 0.072127 - 6 C6 -7.240 10.616 -10.595 ah 1 LIG 0.062547 - 7 C7 -7.609 9.743 -9.511 ai 1 LIG 0.101611 - 8 N1 -8.276 8.729 -9.965 aj 1 LIG -0.414211 - 9 N2 -8.419 8.876 -11.288 ak 1 LIG -0.018031 - 10 C8 -7.333 9.899 -8.018 an 1 LIG 0.030517 - 11 S1 -5.406 13.806 -12.201 ao 1 LIG 1.076665 - 12 C9 -5.976 10.486 -7.725 ap 1 LIG 0.085081 - 13 C10 -5.869 11.752 -7.152 aq 1 LIG -0.197388 - 14 C11 -4.612 12.300 -6.895 av 1 LIG -0.196868 - 15 C12 -3.442 11.584 -7.201 aw 1 LIG 0.103752 - 16 C13 -3.568 10.318 -7.764 ax 1 LIG -0.196868 - 17 C14 -4.821 9.763 -8.031 ay 1 LIG -0.197388 - 18 C15 -2.103 12.158 -6.933 az 1 LIG 0.027771 - 19 C16 -1.760 13.425 -6.423 bb 1 LIG -0.195052 - 20 N3 -0.426 13.453 -6.393 bc 1 LIG 0.224237 - 21 N4 0.159 12.344 -6.793 bd 1 LIG -0.431156 - 22 C17 -0.821 11.551 -7.138 bf 1 LIG -0.025678 - 23 C18 0.419 14.582 -5.970 bg 1 LIG -0.204190 - 24 O1 -4.460 13.417 -13.228 bh 1 LIG -0.556098 - 25 O2 -6.336 14.902 -12.429 bj 1 LIG -0.556098 - 26 N5 -4.550 14.120 -10.691 bk 1 LIG -0.629913 - 27 C19 -3.300 13.442 -10.369 bl 1 LIG 0.011876 - 28 C20 -2.072 13.993 -11.075 bm 1 LIG -0.212578 - 29 C21 -2.263 14.244 -9.609 bn 1 LIG -0.212578 - 30 H1 -6.096 12.284 -9.843 bo 1 LIG 0.163881 - 31 H2 -8.138 10.117 -13.902 bp 1 LIG 0.157397 - 32 H3 -6.822 12.201 -14.064 bq 1 LIG 0.176858 - 33 H4 -8.954 8.205 -11.839 bs 1 LIG 0.292020 - 34 H5 -8.103 10.522 -7.559 bt 1 LIG 0.046080 - 35 H6 -7.419 8.916 -7.510 bu 1 LIG 0.046080 - 36 H7 -6.759 12.324 -6.916 bv 1 LIG 0.138523 - 37 H8 -4.545 13.302 -6.461 bw 1 LIG 0.142060 - 38 H9 -2.674 9.749 -8.004 bx 1 LIG 0.142060 - 39 H10 -4.888 8.783 -8.465 by 1 LIG 0.138523 - 40 H11 -2.365 14.244 -6.100 bz 1 LIG 0.147469 - 41 H12 -0.624 10.591 -7.550 cb 1 LIG 0.175278 - 42 H13 1.044 14.839 -6.819 ci 1 LIG 0.104628 - 43 H14 1.023 14.296 -5.136 cj 1 LIG 0.104628 - 44 H15 -0.212 15.435 -5.729 ck 1 LIG 0.104628 - 45 H16 -4.849 14.901 -10.120 cm 1 LIG 0.377200 - 46 H17 -3.380 12.353 -10.183 cn 1 LIG 0.093932 - 47 H18 -1.287 13.300 -11.374 ct 1 LIG 0.126358 - 48 H19 -2.193 14.822 -11.760 cw 1 LIG 0.126358 - 49 H20 -2.581 15.212 -9.243 da 1 LIG 0.126358 - 50 H21 -1.551 13.743 -8.937 db 1 LIG 0.126358 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 25 2 - 22 11 26 1 - 23 12 13 2 - 24 12 17 1 - 25 13 14 1 - 26 13 36 1 - 27 14 15 2 - 28 14 37 1 - 29 15 16 1 - 30 15 18 1 - 31 16 17 2 - 32 16 38 1 - 33 17 39 1 - 34 18 19 2 - 35 18 22 1 - 36 19 20 1 - 37 19 40 1 - 38 20 21 1 - 39 20 23 1 - 40 21 22 2 - 41 22 41 1 - 42 23 42 1 - 43 23 43 1 - 44 23 44 1 - 45 26 27 1 - 46 26 45 1 - 47 27 28 1 - 48 27 29 1 - 49 27 46 1 - 50 28 29 1 - 51 28 47 1 - 52 28 48 1 - 53 29 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/29/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/29/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/29/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/29/vacuum_gaff.frcmod deleted file mode 100644 index 0e1fa44..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/vacuum_gaff.frcmod +++ /dev/null @@ -1,420 +0,0 @@ -Force Field parameters of WVZGDHXIWUSKHK-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 32.060 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 15.999 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ao 209.800 1.791 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-ap 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-bh 653.200 1.466 -ao-bj 653.200 1.466 -ao-bk 303.100 1.696 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-bv 395.700 1.086 -av-aw 378.600 1.398 -av-bw 395.700 1.086 -aw-ax 378.600 1.398 -aw-az 308.200 1.456 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-by 395.700 1.086 -az-bb 416.100 1.373 -az-bf 340.200 1.428 -bb-bc 354.500 1.380 -bb-bz 403.900 1.082 -bc-bd 302.400 1.354 -bc-bg 262.900 1.463 -bd-bf 450.700 1.317 -bf-cb 403.900 1.082 -bg-ci 375.900 1.097 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bk-bl 282.000 1.443 -bk-cm 511.300 1.019 -bl-bm 256.900 1.508 -bl-bn 256.900 1.508 -bl-cn 390.200 1.089 -bm-bn 256.900 1.508 -bm-ct 393.900 1.087 -bm-cw 393.900 1.087 -bn-da 393.900 1.087 -bn-db 393.900 1.087 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ao-bh 94.300 108.350 -aa-ao-bj 94.300 108.350 -aa-ao-bk 92.200 102.440 -ab-aa-ae 68.800 120.020 -ab-aa-ao 63.400 119.420 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ao 63.400 119.420 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-ap 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-ap-aq 65.600 120.770 -an-ap-ay 65.600 120.770 -ao-bk-bl 64.300 115.250 -ao-bk-cm 44.500 109.500 -ap-an-bt 47.300 110.470 -ap-an-bu 47.300 110.470 -ap-aq-av 68.800 120.020 -ap-aq-bv 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-by 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-bw 48.700 119.880 -av-aq-bv 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-az 67.100 120.790 -aw-av-bw 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -aw-az-bb 69.800 113.510 -aw-az-bf 69.300 111.040 -ax-aw-az 67.100 120.790 -ax-ay-by 48.700 119.880 -ay-ax-bx 48.700 119.880 -az-bb-bc 92.700 106.990 -az-bb-bz 47.800 128.480 -az-bf-bd 90.300 112.560 -az-bf-cb 46.300 127.960 -bb-az-bf 70.300 114.190 -bb-bc-bd 88.100 112.360 -bb-bc-bg 63.700 126.460 -bc-bb-bz 61.500 120.530 -bc-bd-bf 93.800 103.820 -bc-bg-ci 61.500 108.780 -bc-bg-cj 61.500 108.780 -bc-bg-ck 61.500 108.780 -bd-bc-bg 82.500 120.180 -bd-bf-cb 64.300 118.470 -bh-ao-bj 126.400 121.410 -bh-ao-bk 123.400 107.130 -bj-ao-bk 123.400 107.130 -bk-bl-bm 82.100 118.310 -bk-bl-bn 82.100 118.310 -bk-bl-cn 61.000 113.390 -bl-bk-cm 48.300 109.960 -bl-bm-bn 90.200 60.000 -bl-bm-ct 46.100 117.690 -bl-bm-cw 46.100 117.690 -bl-bn-bm 90.200 60.000 -bl-bn-da 46.100 117.690 -bl-bn-db 46.100 117.690 -bm-bl-bn 90.200 60.000 -bm-bl-cn 45.900 118.690 -bm-bn-da 46.100 117.690 -bm-bn-db 46.100 117.690 -bn-bl-cn 45.900 118.690 -bn-bm-ct 46.100 117.690 -bn-bm-cw 46.100 117.690 -bt-an-bu 39.000 107.580 -ci-bg-cj 38.800 108.460 -ci-bg-ck 38.800 108.460 -cj-bg-ck 38.800 108.460 -ct-bm-cw 38.100 114.430 -da-bn-db 38.100 114.430 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bk-bl 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ao-bk-cm 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bh 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bj 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ao-bk 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bh 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bj 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ao-bk 1 1.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cn 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-az-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-bl 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cm 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ao-bk-bl 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ao-bk-cm 1 -3.133300 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cm 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cn 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bm-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bm-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bm-bn-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bm-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ao 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-bw 1.100000 180.000 2.0 -av-ax-aw-az 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-by 1.100000 180.000 2.0 -aw-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -az-bd-bf-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.98249 0.28240 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.71069 0.14630 -bj 1.71069 0.14630 -bk 1.96857 0.05220 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.35930 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/29/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/29/vacuum_stxat.mol2 deleted file mode 100644 index 5780ada..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/vacuum_stxat.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.373 12.349 -11.988 ca 1 LIG 0.021038 - 2 C2 -6.519 11.817 -10.726 ca 1 LIG -0.244819 - 3 C3 -7.692 10.575 -13.008 ca 1 LIG -0.200664 - 4 C4 -6.948 11.765 -13.116 ca 1 LIG -0.184324 - 5 C5 -7.813 10.008 -11.749 ca 1 LIG 0.072127 - 6 C6 -7.240 10.616 -10.595 ca 1 LIG 0.062547 - 7 C7 -7.609 9.743 -9.511 cc 1 LIG 0.101611 - 8 N1 -8.276 8.729 -9.965 nd 1 LIG -0.414211 - 9 N2 -8.419 8.876 -11.288 na 1 LIG -0.018031 - 10 C8 -7.333 9.899 -8.018 c3 1 LIG 0.030517 - 11 S1 -5.406 13.806 -12.201 sy 1 LIG 1.076665 - 12 C9 -5.976 10.486 -7.725 ca 1 LIG 0.085081 - 13 C10 -5.869 11.752 -7.152 ca 1 LIG -0.197388 - 14 C11 -4.612 12.300 -6.895 ca 1 LIG -0.196868 - 15 C12 -3.442 11.584 -7.201 ca 1 LIG 0.103752 - 16 C13 -3.568 10.318 -7.764 ca 1 LIG -0.196868 - 17 C14 -4.821 9.763 -8.031 ca 1 LIG -0.197388 - 18 C15 -2.103 12.158 -6.933 cc 1 LIG 0.027771 - 19 C16 -1.760 13.425 -6.423 cd 1 LIG -0.195052 - 20 N3 -0.426 13.453 -6.393 na 1 LIG 0.224237 - 21 N4 0.159 12.344 -6.793 nd 1 LIG -0.431156 - 22 C17 -0.821 11.551 -7.138 cc 1 LIG -0.025678 - 23 C18 0.419 14.582 -5.970 c3 1 LIG -0.204190 - 24 O1 -4.460 13.417 -13.228 o 1 LIG -0.556098 - 25 O2 -6.336 14.902 -12.429 o 1 LIG -0.556098 - 26 N5 -4.550 14.120 -10.691 n7 1 LIG -0.629913 - 27 C19 -3.300 13.442 -10.369 cx 1 LIG 0.011876 - 28 C20 -2.072 13.993 -11.075 cx 1 LIG -0.212578 - 29 C21 -2.263 14.244 -9.609 cx 1 LIG -0.212578 - 30 H1 -6.096 12.284 -9.843 ha 1 LIG 0.163881 - 31 H2 -8.138 10.117 -13.902 ha 1 LIG 0.157397 - 32 H3 -6.822 12.201 -14.064 ha 1 LIG 0.176858 - 33 H4 -8.954 8.205 -11.839 hn 1 LIG 0.292020 - 34 H5 -8.103 10.522 -7.559 hc 1 LIG 0.046080 - 35 H6 -7.419 8.916 -7.510 hc 1 LIG 0.046080 - 36 H7 -6.759 12.324 -6.916 ha 1 LIG 0.138523 - 37 H8 -4.545 13.302 -6.461 ha 1 LIG 0.142060 - 38 H9 -2.674 9.749 -8.004 ha 1 LIG 0.142060 - 39 H10 -4.888 8.783 -8.465 ha 1 LIG 0.138523 - 40 H11 -2.365 14.244 -6.100 h4 1 LIG 0.147469 - 41 H12 -0.624 10.591 -7.550 h4 1 LIG 0.175278 - 42 H13 1.044 14.839 -6.819 h1 1 LIG 0.104628 - 43 H14 1.023 14.296 -5.136 h1 1 LIG 0.104628 - 44 H15 -0.212 15.435 -5.729 h1 1 LIG 0.104628 - 45 H16 -4.849 14.901 -10.120 hn 1 LIG 0.377200 - 46 H17 -3.380 12.353 -10.183 h1 1 LIG 0.093932 - 47 H18 -1.287 13.300 -11.374 hc 1 LIG 0.126358 - 48 H19 -2.193 14.822 -11.760 hc 1 LIG 0.126358 - 49 H20 -2.581 15.212 -9.243 hc 1 LIG 0.126358 - 50 H21 -1.551 13.743 -8.937 hc 1 LIG 0.126358 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 25 2 - 22 11 26 1 - 23 12 13 2 - 24 12 17 1 - 25 13 14 1 - 26 13 36 1 - 27 14 15 2 - 28 14 37 1 - 29 15 16 1 - 30 15 18 1 - 31 16 17 2 - 32 16 38 1 - 33 17 39 1 - 34 18 19 2 - 35 18 22 1 - 36 19 20 1 - 37 19 40 1 - 38 20 21 1 - 39 20 23 1 - 40 21 22 2 - 41 22 41 1 - 42 23 42 1 - 43 23 43 1 - 44 23 44 1 - 45 26 27 1 - 46 26 45 1 - 47 27 28 1 - 48 27 29 1 - 49 27 46 1 - 50 28 29 1 - 51 28 47 1 - 52 28 48 1 - 53 29 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/29/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/29/vacuum_sybyl.mol2 deleted file mode 100644 index bf46673..0000000 --- a/atm/cdk8/002_ffengine/forcefield/29/vacuum_sybyl.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.373 12.349 -11.988 C.aa 1 LIG 0.021038 - 2 C2 -6.519 11.817 -10.726 C.ab 1 LIG -0.244819 - 3 C3 -7.692 10.575 -13.008 C.ad 1 LIG -0.200664 - 4 C4 -6.948 11.765 -13.116 C.ae 1 LIG -0.184324 - 5 C5 -7.813 10.008 -11.749 C.af 1 LIG 0.072127 - 6 C6 -7.240 10.616 -10.595 C.ah 1 LIG 0.062547 - 7 C7 -7.609 9.743 -9.511 C.ai 1 LIG 0.101611 - 8 N1 -8.276 8.729 -9.965 N.aj 1 LIG -0.414211 - 9 N2 -8.419 8.876 -11.288 N.ak 1 LIG -0.018031 - 10 C8 -7.333 9.899 -8.018 C.an 1 LIG 0.030517 - 11 S1 -5.406 13.806 -12.201 S.ao 1 LIG 1.076665 - 12 C9 -5.976 10.486 -7.725 C.ap 1 LIG 0.085081 - 13 C10 -5.869 11.752 -7.152 C.aq 1 LIG -0.197388 - 14 C11 -4.612 12.300 -6.895 C.av 1 LIG -0.196868 - 15 C12 -3.442 11.584 -7.201 C.aw 1 LIG 0.103752 - 16 C13 -3.568 10.318 -7.764 C.ax 1 LIG -0.196868 - 17 C14 -4.821 9.763 -8.031 C.ay 1 LIG -0.197388 - 18 C15 -2.103 12.158 -6.933 C.az 1 LIG 0.027771 - 19 C16 -1.760 13.425 -6.423 C.bb 1 LIG -0.195052 - 20 N3 -0.426 13.453 -6.393 N.bc 1 LIG 0.224237 - 21 N4 0.159 12.344 -6.793 N.bd 1 LIG -0.431156 - 22 C17 -0.821 11.551 -7.138 C.bf 1 LIG -0.025678 - 23 C18 0.419 14.582 -5.970 C.bg 1 LIG -0.204190 - 24 O1 -4.460 13.417 -13.228 O.bh 1 LIG -0.556098 - 25 O2 -6.336 14.902 -12.429 O.bj 1 LIG -0.556098 - 26 N5 -4.550 14.120 -10.691 N.bk 1 LIG -0.629913 - 27 C19 -3.300 13.442 -10.369 C.bl 1 LIG 0.011876 - 28 C20 -2.072 13.993 -11.075 C.bm 1 LIG -0.212578 - 29 C21 -2.263 14.244 -9.609 C.bn 1 LIG -0.212578 - 30 H1 -6.096 12.284 -9.843 H.bo 1 LIG 0.163881 - 31 H2 -8.138 10.117 -13.902 H.bp 1 LIG 0.157397 - 32 H3 -6.822 12.201 -14.064 H.bq 1 LIG 0.176858 - 33 H4 -8.954 8.205 -11.839 H.bs 1 LIG 0.292020 - 34 H5 -8.103 10.522 -7.559 H.bt 1 LIG 0.046080 - 35 H6 -7.419 8.916 -7.510 H.bu 1 LIG 0.046080 - 36 H7 -6.759 12.324 -6.916 H.bv 1 LIG 0.138523 - 37 H8 -4.545 13.302 -6.461 H.bw 1 LIG 0.142060 - 38 H9 -2.674 9.749 -8.004 H.bx 1 LIG 0.142060 - 39 H10 -4.888 8.783 -8.465 H.by 1 LIG 0.138523 - 40 H11 -2.365 14.244 -6.100 H.bz 1 LIG 0.147469 - 41 H12 -0.624 10.591 -7.550 H.cb 1 LIG 0.175278 - 42 H13 1.044 14.839 -6.819 H.ci 1 LIG 0.104628 - 43 H14 1.023 14.296 -5.136 H.cj 1 LIG 0.104628 - 44 H15 -0.212 15.435 -5.729 H.ck 1 LIG 0.104628 - 45 H16 -4.849 14.901 -10.120 H.cm 1 LIG 0.377200 - 46 H17 -3.380 12.353 -10.183 H.cn 1 LIG 0.093932 - 47 H18 -1.287 13.300 -11.374 H.ct 1 LIG 0.126358 - 48 H19 -2.193 14.822 -11.760 H.cw 1 LIG 0.126358 - 49 H20 -2.581 15.212 -9.243 H.da 1 LIG 0.126358 - 50 H21 -1.551 13.743 -8.937 H.db 1 LIG 0.126358 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 11 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 12 1 - 18 10 34 1 - 19 10 35 1 - 20 11 24 2 - 21 11 25 2 - 22 11 26 1 - 23 12 13 2 - 24 12 17 1 - 25 13 14 1 - 26 13 36 1 - 27 14 15 2 - 28 14 37 1 - 29 15 16 1 - 30 15 18 1 - 31 16 17 2 - 32 16 38 1 - 33 17 39 1 - 34 18 19 2 - 35 18 22 1 - 36 19 20 1 - 37 19 40 1 - 38 20 21 1 - 39 20 23 1 - 40 21 22 2 - 41 22 41 1 - 42 23 42 1 - 43 23 43 1 - 44 23 44 1 - 45 26 27 1 - 46 26 45 1 - 47 27 28 1 - 48 27 29 1 - 49 27 46 1 - 50 28 29 1 - 51 28 47 1 - 52 28 48 1 - 53 29 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/30/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/30/L1.frcmod deleted file mode 100644 index 27d2b2b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/L1.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of MUKGYZFIZLFCGL-IBGZPJMESA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 293.400 1.423 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 84.600 110.190 -bk-bl-cw 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bl-bo-de 49.000 107.260 -bm-bl-bo 84.600 110.190 -bm-bl-cw 46.900 109.560 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-cw 62.500 110.260 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bo-de 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.82001 0.09300 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/30/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/30/L1.mol2 deleted file mode 100644 index 5e38bb7..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/L1.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -L1 -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.372 12.356 -12.009 aa 1 L1 0.007124 - 2 C2 -6.533 11.810 -10.734 ab 1 L1 -0.244377 - 3 C3 -7.732 10.575 -13.029 ad 1 L1 -0.205236 - 4 C4 -6.990 11.763 -13.128 ae 1 L1 -0.179130 - 5 C5 -7.821 10.007 -11.756 af 1 L1 0.070904 - 6 C6 -7.248 10.618 -10.603 ah 1 L1 0.056412 - 7 C7 -7.614 9.746 -9.514 ai 1 L1 0.098893 - 8 N1 -8.269 8.722 -9.988 aj 1 L1 -0.424505 - 9 N2 -8.409 8.854 -11.299 ak 1 L1 -0.023310 - 10 C8 -7.338 9.893 -8.028 an 1 L1 0.032191 - 11 N3 -4.346 13.712 -11.514 ao 1 L1 -0.352403 - 12 C9 -5.548 13.636 -12.186 ap 1 L1 0.669213 - 13 O1 -5.957 14.540 -12.914 aq 1 L1 -0.628631 - 14 C10 -5.958 10.485 -7.736 av 1 L1 0.089861 - 15 C11 -4.807 9.763 -8.057 aw 1 L1 -0.196169 - 16 C12 -3.551 10.310 -7.809 ax 1 L1 -0.195356 - 17 C13 -3.441 11.586 -7.238 ay 1 L1 0.107109 - 18 C14 -4.591 12.302 -6.915 az 1 L1 -0.195356 - 19 C15 -5.846 11.754 -7.158 bb 1 L1 -0.196169 - 20 C16 -2.099 12.178 -6.973 bc 1 L1 0.034259 - 21 C17 -1.771 13.421 -6.442 bd 1 L1 -0.193149 - 22 N4 -0.431 13.486 -6.395 bf 1 L1 0.227033 - 23 N5 0.172 12.415 -6.830 bg 1 L1 -0.435674 - 24 C18 -0.804 11.601 -7.204 bh 1 L1 -0.015418 - 25 C19 0.389 14.598 -5.919 bj 1 L1 -0.204342 - 26 C20 -3.699 12.580 -10.835 bk 1 L1 0.017087 - 27 C21 -2.193 12.939 -10.966 bl 1 L1 0.188052 - 28 C22 -2.186 14.465 -10.944 bm 1 L1 -0.042587 - 29 C23 -3.509 14.907 -11.599 bn 1 L1 0.027777 - 30 O2 -1.650 12.442 -12.185 bo 1 L1 -0.702422 - 31 H1 -6.123 12.302 -9.870 bp 1 L1 0.150201 - 32 H2 -8.195 10.125 -13.894 bq 1 L1 0.142767 - 33 H3 -6.872 12.219 -14.104 bs 1 L1 0.162190 - 34 H4 -8.901 8.147 -11.835 bt 1 L1 0.284953 - 35 H5 -8.110 10.532 -7.593 bu 1 L1 0.040788 - 36 H6 -7.440 8.927 -7.537 bv 1 L1 0.040788 - 37 H7 -4.888 8.780 -8.501 bw 1 L1 0.135048 - 38 H8 -2.663 9.745 -8.059 bx 1 L1 0.136425 - 39 H9 -4.509 13.284 -6.477 by 1 L1 0.136425 - 40 H10 -6.731 12.315 -6.904 bz 1 L1 0.135048 - 41 H11 -2.378 14.246 -6.102 cb 1 L1 0.149652 - 42 H12 -0.607 10.621 -7.616 ci 1 L1 0.145439 - 43 H13 -0.236 15.422 -5.577 cj 1 L1 0.105721 - 44 H14 1.035 14.958 -6.724 ck 1 L1 0.105721 - 45 H15 1.020 14.266 -5.090 cm 1 L1 0.105721 - 46 H16 -3.949 12.547 -9.777 cn 1 L1 0.070066 - 47 H17 -3.899 11.628 -11.317 ct 1 L1 0.070066 - 48 H18 -1.603 12.503 -10.160 cw 1 L1 0.052804 - 49 H19 -2.122 14.824 -9.909 da 1 L1 0.032997 - 50 H20 -1.328 14.875 -11.474 db 1 L1 0.032997 - 51 H21 -3.327 15.214 -12.629 dc 1 L1 0.049164 - 52 H22 -3.969 15.719 -11.043 dd 1 L1 0.049164 - 53 H23 -0.782 12.845 -12.333 de 1 L1 0.474174 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 30 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/30/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/30/L2.frcmod deleted file mode 100644 index 27d2b2b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/L2.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of MUKGYZFIZLFCGL-IBGZPJMESA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 293.400 1.423 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 84.600 110.190 -bk-bl-cw 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bl-bo-de 49.000 107.260 -bm-bl-bo 84.600 110.190 -bm-bl-cw 46.900 109.560 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-cw 62.500 110.260 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bo-de 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.82001 0.09300 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/30/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/30/L2.mol2 deleted file mode 100644 index 942b1ab..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/L2.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -L2 -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.372 12.356 -12.009 aa 1 L2 0.007124 - 2 C2 -6.533 11.810 -10.734 ab 1 L2 -0.244377 - 3 C3 -7.732 10.575 -13.029 ad 1 L2 -0.205236 - 4 C4 -6.990 11.763 -13.128 ae 1 L2 -0.179130 - 5 C5 -7.821 10.007 -11.756 af 1 L2 0.070904 - 6 C6 -7.248 10.618 -10.603 ah 1 L2 0.056412 - 7 C7 -7.614 9.746 -9.514 ai 1 L2 0.098893 - 8 N1 -8.269 8.722 -9.988 aj 1 L2 -0.424505 - 9 N2 -8.409 8.854 -11.299 ak 1 L2 -0.023310 - 10 C8 -7.338 9.893 -8.028 an 1 L2 0.032191 - 11 N3 -4.346 13.712 -11.514 ao 1 L2 -0.352403 - 12 C9 -5.548 13.636 -12.186 ap 1 L2 0.669213 - 13 O1 -5.957 14.540 -12.914 aq 1 L2 -0.628631 - 14 C10 -5.958 10.485 -7.736 av 1 L2 0.089861 - 15 C11 -4.807 9.763 -8.057 aw 1 L2 -0.196169 - 16 C12 -3.551 10.310 -7.809 ax 1 L2 -0.195356 - 17 C13 -3.441 11.586 -7.238 ay 1 L2 0.107109 - 18 C14 -4.591 12.302 -6.915 az 1 L2 -0.195356 - 19 C15 -5.846 11.754 -7.158 bb 1 L2 -0.196169 - 20 C16 -2.099 12.178 -6.973 bc 1 L2 0.034259 - 21 C17 -1.771 13.421 -6.442 bd 1 L2 -0.193149 - 22 N4 -0.431 13.486 -6.395 bf 1 L2 0.227033 - 23 N5 0.172 12.415 -6.830 bg 1 L2 -0.435674 - 24 C18 -0.804 11.601 -7.204 bh 1 L2 -0.015418 - 25 C19 0.389 14.598 -5.919 bj 1 L2 -0.204342 - 26 C20 -3.699 12.580 -10.835 bk 1 L2 0.017087 - 27 C21 -2.193 12.939 -10.966 bl 1 L2 0.188052 - 28 C22 -2.186 14.465 -10.944 bm 1 L2 -0.042587 - 29 C23 -3.509 14.907 -11.599 bn 1 L2 0.027777 - 30 O2 -1.650 12.442 -12.185 bo 1 L2 -0.702422 - 31 H1 -6.123 12.302 -9.870 bp 1 L2 0.150201 - 32 H2 -8.195 10.125 -13.894 bq 1 L2 0.142767 - 33 H3 -6.872 12.219 -14.104 bs 1 L2 0.162190 - 34 H4 -8.901 8.147 -11.835 bt 1 L2 0.284953 - 35 H5 -8.110 10.532 -7.593 bu 1 L2 0.040788 - 36 H6 -7.440 8.927 -7.537 bv 1 L2 0.040788 - 37 H7 -4.888 8.780 -8.501 bw 1 L2 0.135048 - 38 H8 -2.663 9.745 -8.059 bx 1 L2 0.136425 - 39 H9 -4.509 13.284 -6.477 by 1 L2 0.136425 - 40 H10 -6.731 12.315 -6.904 bz 1 L2 0.135048 - 41 H11 -2.378 14.246 -6.102 cb 1 L2 0.149652 - 42 H12 -0.607 10.621 -7.616 ci 1 L2 0.145439 - 43 H13 -0.236 15.422 -5.577 cj 1 L2 0.105721 - 44 H14 1.035 14.958 -6.724 ck 1 L2 0.105721 - 45 H15 1.020 14.266 -5.090 cm 1 L2 0.105721 - 46 H16 -3.949 12.547 -9.777 cn 1 L2 0.070066 - 47 H17 -3.899 11.628 -11.317 ct 1 L2 0.070066 - 48 H18 -1.603 12.503 -10.160 cw 1 L2 0.052804 - 49 H19 -2.122 14.824 -9.909 da 1 L2 0.032997 - 50 H20 -1.328 14.875 -11.474 db 1 L2 0.032997 - 51 H21 -3.327 15.214 -12.629 dc 1 L2 0.049164 - 52 H22 -3.969 15.719 -11.043 dd 1 L2 0.049164 - 53 H23 -0.782 12.845 -12.333 de 1 L2 0.474174 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 30 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/30/leaprc_header b/atm/cdk8/002_ffengine/forcefield/30/leaprc_header deleted file mode 100644 index 7fcd578..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/leaprc_header +++ /dev/null @@ -1,56 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "C" "sp3" } - { "bo" "O" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/30/ligand.ac b/atm/cdk8/002_ffengine/forcefield/30/ligand.ac deleted file mode 100644 index 0ec34e2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/ligand.ac +++ /dev/null @@ -1,112 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H23 C23 N5 O2 -ATOM 1 C1 MOL 1 -6.372 12.356 -12.009 0.000000 ca -ATOM 2 C2 MOL 1 -6.533 11.810 -10.734 0.000000 ca -ATOM 3 C3 MOL 1 -7.732 10.575 -13.029 0.000000 ca -ATOM 4 C4 MOL 1 -6.990 11.763 -13.128 0.000000 ca -ATOM 5 C5 MOL 1 -7.821 10.007 -11.756 0.000000 ca -ATOM 6 C6 MOL 1 -7.248 10.618 -10.603 0.000000 ca -ATOM 7 C7 MOL 1 -7.614 9.746 -9.514 0.000000 cc -ATOM 8 N1 MOL 1 -8.269 8.722 -9.988 0.000000 nd -ATOM 9 N2 MOL 1 -8.409 8.854 -11.299 0.000000 na -ATOM 10 C8 MOL 1 -7.338 9.893 -8.028 0.000000 c3 -ATOM 11 N3 MOL 1 -4.346 13.712 -11.514 0.000000 n -ATOM 12 C9 MOL 1 -5.548 13.636 -12.186 0.000000 c -ATOM 13 O1 MOL 1 -5.957 14.540 -12.914 0.000000 o -ATOM 14 C10 MOL 1 -5.958 10.485 -7.736 0.000000 ca -ATOM 15 C11 MOL 1 -4.807 9.763 -8.057 0.000000 ca -ATOM 16 C12 MOL 1 -3.551 10.310 -7.809 0.000000 ca -ATOM 17 C13 MOL 1 -3.441 11.586 -7.238 0.000000 ca -ATOM 18 C14 MOL 1 -4.591 12.302 -6.915 0.000000 ca -ATOM 19 C15 MOL 1 -5.846 11.754 -7.158 0.000000 ca -ATOM 20 C16 MOL 1 -2.099 12.178 -6.973 0.000000 cc -ATOM 21 C17 MOL 1 -1.771 13.421 -6.442 0.000000 cd -ATOM 22 N4 MOL 1 -0.431 13.486 -6.395 0.000000 na -ATOM 23 N5 MOL 1 0.172 12.415 -6.830 0.000000 nd -ATOM 24 C18 MOL 1 -0.804 11.601 -7.204 0.000000 cc -ATOM 25 C19 MOL 1 0.389 14.598 -5.919 0.000000 c3 -ATOM 26 C20 MOL 1 -3.699 12.580 -10.835 0.000000 c3 -ATOM 27 C21 MOL 1 -2.193 12.939 -10.966 0.000000 c3 -ATOM 28 C22 MOL 1 -2.186 14.465 -10.944 0.000000 c3 -ATOM 29 C23 MOL 1 -3.509 14.907 -11.599 0.000000 c3 -ATOM 30 O2 MOL 1 -1.650 12.442 -12.185 0.000000 oh -ATOM 31 H1 MOL 1 -6.123 12.302 -9.870 0.000000 ha -ATOM 32 H2 MOL 1 -8.195 10.125 -13.894 0.000000 ha -ATOM 33 H3 MOL 1 -6.872 12.219 -14.104 0.000000 ha -ATOM 34 H4 MOL 1 -8.901 8.147 -11.835 0.000000 hn -ATOM 35 H5 MOL 1 -8.110 10.532 -7.593 0.000000 hc -ATOM 36 H6 MOL 1 -7.440 8.927 -7.537 0.000000 hc -ATOM 37 H7 MOL 1 -4.888 8.780 -8.501 0.000000 ha -ATOM 38 H8 MOL 1 -2.663 9.745 -8.059 0.000000 ha -ATOM 39 H9 MOL 1 -4.509 13.284 -6.477 0.000000 ha -ATOM 40 H10 MOL 1 -6.731 12.315 -6.904 0.000000 ha -ATOM 41 H11 MOL 1 -2.378 14.246 -6.102 0.000000 h4 -ATOM 42 H12 MOL 1 -0.607 10.621 -7.616 0.000000 h4 -ATOM 43 H13 MOL 1 -0.236 15.422 -5.577 0.000000 h1 -ATOM 44 H14 MOL 1 1.035 14.958 -6.724 0.000000 h1 -ATOM 45 H15 MOL 1 1.020 14.266 -5.090 0.000000 h1 -ATOM 46 H16 MOL 1 -3.949 12.547 -9.777 0.000000 h1 -ATOM 47 H17 MOL 1 -3.899 11.628 -11.317 0.000000 h1 -ATOM 48 H18 MOL 1 -1.603 12.503 -10.160 0.000000 h1 -ATOM 49 H19 MOL 1 -2.122 14.824 -9.909 0.000000 hc -ATOM 50 H20 MOL 1 -1.328 14.875 -11.474 0.000000 hc -ATOM 51 H21 MOL 1 -3.327 15.214 -12.629 0.000000 h1 -ATOM 52 H22 MOL 1 -3.969 15.719 -11.043 0.000000 h1 -ATOM 53 H23 MOL 1 -0.782 12.845 -12.333 0.000000 ho -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 31 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 32 1 C3 H2 -BOND 9 4 33 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 34 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 35 1 C8 H5 -BOND 19 10 36 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 29 1 N3 C23 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 37 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 38 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 39 1 C14 H9 -BOND 34 19 40 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 41 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 42 1 C18 H12 -BOND 43 25 43 1 C19 H13 -BOND 44 25 44 1 C19 H14 -BOND 45 25 45 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 46 1 C20 H16 -BOND 48 26 47 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 30 1 C21 O2 -BOND 51 27 48 1 C21 H18 -BOND 52 28 29 1 C22 C23 -BOND 53 28 49 1 C22 H19 -BOND 54 28 50 1 C22 H20 -BOND 55 29 51 1 C23 H21 -BOND 56 29 52 1 C23 H22 -BOND 57 30 53 1 O2 H23 diff --git a/atm/cdk8/002_ffengine/forcefield/30/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/30/ligand.stxff deleted file mode 100644 index d33228a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/ligand.stxff +++ /dev/null @@ -1,181 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 oh harmonic 1.423 293.40 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 oh harmonic 110.190 84.600 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 oh ho harmonic 107.260 49.000 gaff nan nan -angleterm h1 c3 oh harmonic 110.260 62.500 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 n amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm n c3 c3 oh amber 0.0000 0.0000 0.1010 0.0000 gaff nan nan -dihedralterm h1 c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 oh amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 oh amber 0.5100 0.0000 0.1800 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 oh amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 oh ho amber 0.0000 0.0000 0.1130 0.0000 gaff nan nan -dihedralterm hc c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/30/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/30/vacuum.frcmod deleted file mode 100644 index 27d2b2b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/vacuum.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of MUKGYZFIZLFCGL-IBGZPJMESA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 293.400 1.423 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 84.600 110.190 -bk-bl-cw 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bl-bo-de 49.000 107.260 -bm-bl-bo 84.600 110.190 -bm-bl-cw 46.900 109.560 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-cw 62.500 110.260 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bo-de 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.82001 0.09300 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/30/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/30/vacuum.mol2 deleted file mode 100644 index 4f769c4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/vacuum.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.372 12.356 -12.009 aa 1 LIG 0.007124 - 2 C2 -6.533 11.810 -10.734 ab 1 LIG -0.244377 - 3 C3 -7.732 10.575 -13.029 ad 1 LIG -0.205236 - 4 C4 -6.990 11.763 -13.128 ae 1 LIG -0.179130 - 5 C5 -7.821 10.007 -11.756 af 1 LIG 0.070904 - 6 C6 -7.248 10.618 -10.603 ah 1 LIG 0.056412 - 7 C7 -7.614 9.746 -9.514 ai 1 LIG 0.098893 - 8 N1 -8.269 8.722 -9.988 aj 1 LIG -0.424505 - 9 N2 -8.409 8.854 -11.299 ak 1 LIG -0.023310 - 10 C8 -7.338 9.893 -8.028 an 1 LIG 0.032191 - 11 N3 -4.346 13.712 -11.514 ao 1 LIG -0.352403 - 12 C9 -5.548 13.636 -12.186 ap 1 LIG 0.669213 - 13 O1 -5.957 14.540 -12.914 aq 1 LIG -0.628631 - 14 C10 -5.958 10.485 -7.736 av 1 LIG 0.089861 - 15 C11 -4.807 9.763 -8.057 aw 1 LIG -0.196169 - 16 C12 -3.551 10.310 -7.809 ax 1 LIG -0.195356 - 17 C13 -3.441 11.586 -7.238 ay 1 LIG 0.107109 - 18 C14 -4.591 12.302 -6.915 az 1 LIG -0.195356 - 19 C15 -5.846 11.754 -7.158 bb 1 LIG -0.196169 - 20 C16 -2.099 12.178 -6.973 bc 1 LIG 0.034259 - 21 C17 -1.771 13.421 -6.442 bd 1 LIG -0.193149 - 22 N4 -0.431 13.486 -6.395 bf 1 LIG 0.227033 - 23 N5 0.172 12.415 -6.830 bg 1 LIG -0.435674 - 24 C18 -0.804 11.601 -7.204 bh 1 LIG -0.015418 - 25 C19 0.389 14.598 -5.919 bj 1 LIG -0.204342 - 26 C20 -3.699 12.580 -10.835 bk 1 LIG 0.017087 - 27 C21 -2.193 12.939 -10.966 bl 1 LIG 0.188052 - 28 C22 -2.186 14.465 -10.944 bm 1 LIG -0.042587 - 29 C23 -3.509 14.907 -11.599 bn 1 LIG 0.027777 - 30 O2 -1.650 12.442 -12.185 bo 1 LIG -0.702422 - 31 H1 -6.123 12.302 -9.870 bp 1 LIG 0.150201 - 32 H2 -8.195 10.125 -13.894 bq 1 LIG 0.142767 - 33 H3 -6.872 12.219 -14.104 bs 1 LIG 0.162190 - 34 H4 -8.901 8.147 -11.835 bt 1 LIG 0.284953 - 35 H5 -8.110 10.532 -7.593 bu 1 LIG 0.040788 - 36 H6 -7.440 8.927 -7.537 bv 1 LIG 0.040788 - 37 H7 -4.888 8.780 -8.501 bw 1 LIG 0.135048 - 38 H8 -2.663 9.745 -8.059 bx 1 LIG 0.136425 - 39 H9 -4.509 13.284 -6.477 by 1 LIG 0.136425 - 40 H10 -6.731 12.315 -6.904 bz 1 LIG 0.135048 - 41 H11 -2.378 14.246 -6.102 cb 1 LIG 0.149652 - 42 H12 -0.607 10.621 -7.616 ci 1 LIG 0.145439 - 43 H13 -0.236 15.422 -5.577 cj 1 LIG 0.105721 - 44 H14 1.035 14.958 -6.724 ck 1 LIG 0.105721 - 45 H15 1.020 14.266 -5.090 cm 1 LIG 0.105721 - 46 H16 -3.949 12.547 -9.777 cn 1 LIG 0.070066 - 47 H17 -3.899 11.628 -11.317 ct 1 LIG 0.070066 - 48 H18 -1.603 12.503 -10.160 cw 1 LIG 0.052804 - 49 H19 -2.122 14.824 -9.909 da 1 LIG 0.032997 - 50 H20 -1.328 14.875 -11.474 db 1 LIG 0.032997 - 51 H21 -3.327 15.214 -12.629 dc 1 LIG 0.049164 - 52 H22 -3.969 15.719 -11.043 dd 1 LIG 0.049164 - 53 H23 -0.782 12.845 -12.333 de 1 LIG 0.474174 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 30 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/30/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/30/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/30/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/30/vacuum_gaff.frcmod deleted file mode 100644 index 27d2b2b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/vacuum_gaff.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of MUKGYZFIZLFCGL-IBGZPJMESA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 293.400 1.423 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 84.600 110.190 -bk-bl-cw 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bl-bo-de 49.000 107.260 -bm-bl-bo 84.600 110.190 -bm-bl-cw 46.900 109.560 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-cw 62.500 110.260 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bo-de 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.82001 0.09300 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/30/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/30/vacuum_stxat.mol2 deleted file mode 100644 index a314d82..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/vacuum_stxat.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.372 12.356 -12.009 ca 1 LIG 0.007124 - 2 C2 -6.533 11.810 -10.734 ca 1 LIG -0.244377 - 3 C3 -7.732 10.575 -13.029 ca 1 LIG -0.205236 - 4 C4 -6.990 11.763 -13.128 ca 1 LIG -0.179130 - 5 C5 -7.821 10.007 -11.756 ca 1 LIG 0.070904 - 6 C6 -7.248 10.618 -10.603 ca 1 LIG 0.056412 - 7 C7 -7.614 9.746 -9.514 cc 1 LIG 0.098893 - 8 N1 -8.269 8.722 -9.988 nd 1 LIG -0.424505 - 9 N2 -8.409 8.854 -11.299 na 1 LIG -0.023310 - 10 C8 -7.338 9.893 -8.028 c3 1 LIG 0.032191 - 11 N3 -4.346 13.712 -11.514 n 1 LIG -0.352403 - 12 C9 -5.548 13.636 -12.186 c 1 LIG 0.669213 - 13 O1 -5.957 14.540 -12.914 o 1 LIG -0.628631 - 14 C10 -5.958 10.485 -7.736 ca 1 LIG 0.089861 - 15 C11 -4.807 9.763 -8.057 ca 1 LIG -0.196169 - 16 C12 -3.551 10.310 -7.809 ca 1 LIG -0.195356 - 17 C13 -3.441 11.586 -7.238 ca 1 LIG 0.107109 - 18 C14 -4.591 12.302 -6.915 ca 1 LIG -0.195356 - 19 C15 -5.846 11.754 -7.158 ca 1 LIG -0.196169 - 20 C16 -2.099 12.178 -6.973 cc 1 LIG 0.034259 - 21 C17 -1.771 13.421 -6.442 cd 1 LIG -0.193149 - 22 N4 -0.431 13.486 -6.395 na 1 LIG 0.227033 - 23 N5 0.172 12.415 -6.830 nd 1 LIG -0.435674 - 24 C18 -0.804 11.601 -7.204 cc 1 LIG -0.015418 - 25 C19 0.389 14.598 -5.919 c3 1 LIG -0.204342 - 26 C20 -3.699 12.580 -10.835 c3 1 LIG 0.017087 - 27 C21 -2.193 12.939 -10.966 c3 1 LIG 0.188052 - 28 C22 -2.186 14.465 -10.944 c3 1 LIG -0.042587 - 29 C23 -3.509 14.907 -11.599 c3 1 LIG 0.027777 - 30 O2 -1.650 12.442 -12.185 oh 1 LIG -0.702422 - 31 H1 -6.123 12.302 -9.870 ha 1 LIG 0.150201 - 32 H2 -8.195 10.125 -13.894 ha 1 LIG 0.142767 - 33 H3 -6.872 12.219 -14.104 ha 1 LIG 0.162190 - 34 H4 -8.901 8.147 -11.835 hn 1 LIG 0.284953 - 35 H5 -8.110 10.532 -7.593 hc 1 LIG 0.040788 - 36 H6 -7.440 8.927 -7.537 hc 1 LIG 0.040788 - 37 H7 -4.888 8.780 -8.501 ha 1 LIG 0.135048 - 38 H8 -2.663 9.745 -8.059 ha 1 LIG 0.136425 - 39 H9 -4.509 13.284 -6.477 ha 1 LIG 0.136425 - 40 H10 -6.731 12.315 -6.904 ha 1 LIG 0.135048 - 41 H11 -2.378 14.246 -6.102 h4 1 LIG 0.149652 - 42 H12 -0.607 10.621 -7.616 h4 1 LIG 0.145439 - 43 H13 -0.236 15.422 -5.577 h1 1 LIG 0.105721 - 44 H14 1.035 14.958 -6.724 h1 1 LIG 0.105721 - 45 H15 1.020 14.266 -5.090 h1 1 LIG 0.105721 - 46 H16 -3.949 12.547 -9.777 h1 1 LIG 0.070066 - 47 H17 -3.899 11.628 -11.317 h1 1 LIG 0.070066 - 48 H18 -1.603 12.503 -10.160 h1 1 LIG 0.052804 - 49 H19 -2.122 14.824 -9.909 hc 1 LIG 0.032997 - 50 H20 -1.328 14.875 -11.474 hc 1 LIG 0.032997 - 51 H21 -3.327 15.214 -12.629 h1 1 LIG 0.049164 - 52 H22 -3.969 15.719 -11.043 h1 1 LIG 0.049164 - 53 H23 -0.782 12.845 -12.333 ho 1 LIG 0.474174 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 30 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/30/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/30/vacuum_sybyl.mol2 deleted file mode 100644 index 4a1ab4c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/30/vacuum_sybyl.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.372 12.356 -12.009 C.aa 1 LIG 0.007124 - 2 C2 -6.533 11.810 -10.734 C.ab 1 LIG -0.244377 - 3 C3 -7.732 10.575 -13.029 C.ad 1 LIG -0.205236 - 4 C4 -6.990 11.763 -13.128 C.ae 1 LIG -0.179130 - 5 C5 -7.821 10.007 -11.756 C.af 1 LIG 0.070904 - 6 C6 -7.248 10.618 -10.603 C.ah 1 LIG 0.056412 - 7 C7 -7.614 9.746 -9.514 C.ai 1 LIG 0.098893 - 8 N1 -8.269 8.722 -9.988 N.aj 1 LIG -0.424505 - 9 N2 -8.409 8.854 -11.299 N.ak 1 LIG -0.023310 - 10 C8 -7.338 9.893 -8.028 C.an 1 LIG 0.032191 - 11 N3 -4.346 13.712 -11.514 N.ao 1 LIG -0.352403 - 12 C9 -5.548 13.636 -12.186 C.ap 1 LIG 0.669213 - 13 O1 -5.957 14.540 -12.914 O.aq 1 LIG -0.628631 - 14 C10 -5.958 10.485 -7.736 C.av 1 LIG 0.089861 - 15 C11 -4.807 9.763 -8.057 C.aw 1 LIG -0.196169 - 16 C12 -3.551 10.310 -7.809 C.ax 1 LIG -0.195356 - 17 C13 -3.441 11.586 -7.238 C.ay 1 LIG 0.107109 - 18 C14 -4.591 12.302 -6.915 C.az 1 LIG -0.195356 - 19 C15 -5.846 11.754 -7.158 C.bb 1 LIG -0.196169 - 20 C16 -2.099 12.178 -6.973 C.bc 1 LIG 0.034259 - 21 C17 -1.771 13.421 -6.442 C.bd 1 LIG -0.193149 - 22 N4 -0.431 13.486 -6.395 N.bf 1 LIG 0.227033 - 23 N5 0.172 12.415 -6.830 N.bg 1 LIG -0.435674 - 24 C18 -0.804 11.601 -7.204 C.bh 1 LIG -0.015418 - 25 C19 0.389 14.598 -5.919 C.bj 1 LIG -0.204342 - 26 C20 -3.699 12.580 -10.835 C.bk 1 LIG 0.017087 - 27 C21 -2.193 12.939 -10.966 C.bl 1 LIG 0.188052 - 28 C22 -2.186 14.465 -10.944 C.bm 1 LIG -0.042587 - 29 C23 -3.509 14.907 -11.599 C.bn 1 LIG 0.027777 - 30 O2 -1.650 12.442 -12.185 O.bo 1 LIG -0.702422 - 31 H1 -6.123 12.302 -9.870 H.bp 1 LIG 0.150201 - 32 H2 -8.195 10.125 -13.894 H.bq 1 LIG 0.142767 - 33 H3 -6.872 12.219 -14.104 H.bs 1 LIG 0.162190 - 34 H4 -8.901 8.147 -11.835 H.bt 1 LIG 0.284953 - 35 H5 -8.110 10.532 -7.593 H.bu 1 LIG 0.040788 - 36 H6 -7.440 8.927 -7.537 H.bv 1 LIG 0.040788 - 37 H7 -4.888 8.780 -8.501 H.bw 1 LIG 0.135048 - 38 H8 -2.663 9.745 -8.059 H.bx 1 LIG 0.136425 - 39 H9 -4.509 13.284 -6.477 H.by 1 LIG 0.136425 - 40 H10 -6.731 12.315 -6.904 H.bz 1 LIG 0.135048 - 41 H11 -2.378 14.246 -6.102 H.cb 1 LIG 0.149652 - 42 H12 -0.607 10.621 -7.616 H.ci 1 LIG 0.145439 - 43 H13 -0.236 15.422 -5.577 H.cj 1 LIG 0.105721 - 44 H14 1.035 14.958 -6.724 H.ck 1 LIG 0.105721 - 45 H15 1.020 14.266 -5.090 H.cm 1 LIG 0.105721 - 46 H16 -3.949 12.547 -9.777 H.cn 1 LIG 0.070066 - 47 H17 -3.899 11.628 -11.317 H.ct 1 LIG 0.070066 - 48 H18 -1.603 12.503 -10.160 H.cw 1 LIG 0.052804 - 49 H19 -2.122 14.824 -9.909 H.da 1 LIG 0.032997 - 50 H20 -1.328 14.875 -11.474 H.db 1 LIG 0.032997 - 51 H21 -3.327 15.214 -12.629 H.dc 1 LIG 0.049164 - 52 H22 -3.969 15.719 -11.043 H.dd 1 LIG 0.049164 - 53 H23 -0.782 12.845 -12.333 H.de 1 LIG 0.474174 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 30 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/31/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/31/L1.frcmod deleted file mode 100644 index 1c20cd7..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/L1.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of MUKGYZFIZLFCGL-LJQANCHMSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 293.400 1.423 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 84.600 110.190 -bk-bl-cw 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bl-bo-de 49.000 107.260 -bm-bl-bo 84.600 110.190 -bm-bl-cw 46.900 109.560 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-cw 62.500 110.260 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bo-de 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.82001 0.09300 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/31/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/31/L1.mol2 deleted file mode 100644 index 9415254..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/L1.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -L1 -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.371 12.358 -12.006 aa 1 L1 0.007943 - 2 C2 -6.519 11.808 -10.730 ab 1 L1 -0.242911 - 3 C3 -7.719 10.570 -13.032 ad 1 L1 -0.205252 - 4 C4 -6.984 11.764 -13.124 ae 1 L1 -0.179364 - 5 C5 -7.819 10.007 -11.758 af 1 L1 0.070674 - 6 C6 -7.243 10.621 -10.599 ah 1 L1 0.056234 - 7 C7 -7.616 9.749 -9.512 ai 1 L1 0.098995 - 8 N1 -8.281 8.734 -9.989 aj 1 L1 -0.423577 - 9 N2 -8.414 8.859 -11.301 ak 1 L1 -0.023741 - 10 C8 -7.338 9.889 -8.025 an 1 L1 0.032060 - 11 N3 -4.363 13.719 -11.499 ao 1 L1 -0.351883 - 12 C9 -5.550 13.636 -12.191 ap 1 L1 0.669088 - 13 O1 -5.946 14.525 -12.947 aq 1 L1 -0.628939 - 14 C10 -5.961 10.485 -7.736 av 1 L1 0.091734 - 15 C11 -4.810 9.764 -8.053 aw 1 L1 -0.195926 - 16 C12 -3.552 10.312 -7.802 ax 1 L1 -0.196872 - 17 C13 -3.444 11.588 -7.238 ay 1 L1 0.103873 - 18 C14 -4.595 12.305 -6.917 az 1 L1 -0.196872 - 19 C15 -5.851 11.756 -7.163 bb 1 L1 -0.195926 - 20 C16 -2.100 12.178 -6.976 bc 1 L1 0.032625 - 21 C17 -1.765 13.435 -6.479 bd 1 L1 -0.193530 - 22 N4 -0.430 13.489 -6.417 bf 1 L1 0.227403 - 23 N5 0.170 12.402 -6.809 bg 1 L1 -0.437278 - 24 C18 -0.803 11.586 -7.177 bh 1 L1 -0.017252 - 25 C19 0.388 14.607 -5.967 bj 1 L1 -0.205327 - 26 C20 -3.513 14.907 -11.605 bk 1 L1 0.017372 - 27 C21 -2.204 14.468 -10.938 bl 1 L1 0.188118 - 28 C22 -2.223 12.944 -10.983 bm 1 L1 -0.040789 - 29 C23 -3.720 12.574 -10.821 bn 1 L1 0.026949 - 30 O2 -1.048 15.041 -11.486 bo 1 L1 -0.702679 - 31 H1 -6.090 12.294 -9.866 bp 1 L1 0.147996 - 32 H2 -8.171 10.111 -13.906 bq 1 L1 0.142611 - 33 H3 -6.859 12.225 -14.093 bs 1 L1 0.160814 - 34 H4 -8.907 8.151 -11.835 bt 1 L1 0.284849 - 35 H5 -8.101 10.543 -7.597 bu 1 L1 0.041432 - 36 H6 -7.444 8.925 -7.523 bv 1 L1 0.041432 - 37 H7 -4.893 8.781 -8.497 bw 1 L1 0.138092 - 38 H8 -2.661 9.750 -8.047 bx 1 L1 0.137372 - 39 H9 -4.512 13.286 -6.478 by 1 L1 0.137372 - 40 H10 -6.738 12.316 -6.915 bz 1 L1 0.138092 - 41 H11 -2.361 14.279 -6.171 cb 1 L1 0.151674 - 42 H12 -0.601 10.591 -7.558 ci 1 L1 0.144091 - 43 H13 -0.231 15.449 -5.663 cj 1 L1 0.107069 - 44 H14 1.052 14.932 -6.771 ck 1 L1 0.107069 - 45 H15 1.005 14.299 -5.121 cm 1 L1 0.107069 - 46 H16 -3.315 15.148 -12.651 cn 1 L1 0.070028 - 47 H17 -3.941 15.767 -11.095 ct 1 L1 0.070028 - 48 H18 -2.217 14.761 -9.884 cw 1 L1 0.055499 - 49 H19 -1.830 12.623 -11.954 da 1 L1 0.031607 - 50 H20 -1.548 12.484 -10.252 db 1 L1 0.031607 - 51 H21 -3.943 12.612 -9.757 dc 1 L1 0.047891 - 52 H22 -3.904 11.593 -11.274 dd 1 L1 0.047891 - 53 H23 -1.269 15.521 -12.307 de 1 L1 0.473466 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 30 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/31/leaprc_header b/atm/cdk8/002_ffengine/forcefield/31/leaprc_header deleted file mode 100644 index 7fcd578..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/leaprc_header +++ /dev/null @@ -1,56 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "C" "sp3" } - { "bo" "O" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/31/ligand.ac b/atm/cdk8/002_ffengine/forcefield/31/ligand.ac deleted file mode 100644 index 5e0e81e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/ligand.ac +++ /dev/null @@ -1,112 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H23 C23 N5 O2 -ATOM 1 C1 MOL 1 -6.371 12.358 -12.006 0.000000 ca -ATOM 2 C2 MOL 1 -6.519 11.808 -10.730 0.000000 ca -ATOM 3 C3 MOL 1 -7.719 10.570 -13.032 0.000000 ca -ATOM 4 C4 MOL 1 -6.984 11.764 -13.124 0.000000 ca -ATOM 5 C5 MOL 1 -7.819 10.007 -11.758 0.000000 ca -ATOM 6 C6 MOL 1 -7.243 10.621 -10.599 0.000000 ca -ATOM 7 C7 MOL 1 -7.616 9.749 -9.512 0.000000 cc -ATOM 8 N1 MOL 1 -8.281 8.734 -9.989 0.000000 nd -ATOM 9 N2 MOL 1 -8.414 8.859 -11.301 0.000000 na -ATOM 10 C8 MOL 1 -7.338 9.889 -8.025 0.000000 c3 -ATOM 11 N3 MOL 1 -4.363 13.719 -11.499 0.000000 n -ATOM 12 C9 MOL 1 -5.550 13.636 -12.191 0.000000 c -ATOM 13 O1 MOL 1 -5.946 14.525 -12.947 0.000000 o -ATOM 14 C10 MOL 1 -5.961 10.485 -7.736 0.000000 ca -ATOM 15 C11 MOL 1 -4.810 9.764 -8.053 0.000000 ca -ATOM 16 C12 MOL 1 -3.552 10.312 -7.802 0.000000 ca -ATOM 17 C13 MOL 1 -3.444 11.588 -7.238 0.000000 ca -ATOM 18 C14 MOL 1 -4.595 12.305 -6.917 0.000000 ca -ATOM 19 C15 MOL 1 -5.851 11.756 -7.163 0.000000 ca -ATOM 20 C16 MOL 1 -2.100 12.178 -6.976 0.000000 cc -ATOM 21 C17 MOL 1 -1.765 13.435 -6.479 0.000000 cd -ATOM 22 N4 MOL 1 -0.430 13.489 -6.417 0.000000 na -ATOM 23 N5 MOL 1 0.170 12.402 -6.809 0.000000 nd -ATOM 24 C18 MOL 1 -0.803 11.586 -7.177 0.000000 cc -ATOM 25 C19 MOL 1 0.388 14.607 -5.967 0.000000 c3 -ATOM 26 C20 MOL 1 -3.513 14.907 -11.605 0.000000 c3 -ATOM 27 C21 MOL 1 -2.204 14.468 -10.938 0.000000 c3 -ATOM 28 C22 MOL 1 -2.223 12.944 -10.983 0.000000 c3 -ATOM 29 C23 MOL 1 -3.720 12.574 -10.821 0.000000 c3 -ATOM 30 O2 MOL 1 -1.048 15.041 -11.486 0.000000 oh -ATOM 31 H1 MOL 1 -6.090 12.294 -9.866 0.000000 ha -ATOM 32 H2 MOL 1 -8.171 10.111 -13.906 0.000000 ha -ATOM 33 H3 MOL 1 -6.859 12.225 -14.093 0.000000 ha -ATOM 34 H4 MOL 1 -8.907 8.151 -11.835 0.000000 hn -ATOM 35 H5 MOL 1 -8.101 10.543 -7.597 0.000000 hc -ATOM 36 H6 MOL 1 -7.444 8.925 -7.523 0.000000 hc -ATOM 37 H7 MOL 1 -4.893 8.781 -8.497 0.000000 ha -ATOM 38 H8 MOL 1 -2.661 9.750 -8.047 0.000000 ha -ATOM 39 H9 MOL 1 -4.512 13.286 -6.478 0.000000 ha -ATOM 40 H10 MOL 1 -6.738 12.316 -6.915 0.000000 ha -ATOM 41 H11 MOL 1 -2.361 14.279 -6.171 0.000000 h4 -ATOM 42 H12 MOL 1 -0.601 10.591 -7.558 0.000000 h4 -ATOM 43 H13 MOL 1 -0.231 15.449 -5.663 0.000000 h1 -ATOM 44 H14 MOL 1 1.052 14.932 -6.771 0.000000 h1 -ATOM 45 H15 MOL 1 1.005 14.299 -5.121 0.000000 h1 -ATOM 46 H16 MOL 1 -3.315 15.148 -12.651 0.000000 h1 -ATOM 47 H17 MOL 1 -3.941 15.767 -11.095 0.000000 h1 -ATOM 48 H18 MOL 1 -2.217 14.761 -9.884 0.000000 h1 -ATOM 49 H19 MOL 1 -1.830 12.623 -11.954 0.000000 hc -ATOM 50 H20 MOL 1 -1.548 12.484 -10.252 0.000000 hc -ATOM 51 H21 MOL 1 -3.943 12.612 -9.757 0.000000 h1 -ATOM 52 H22 MOL 1 -3.904 11.593 -11.274 0.000000 h1 -ATOM 53 H23 MOL 1 -1.269 15.521 -12.307 0.000000 ho -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 31 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 32 1 C3 H2 -BOND 9 4 33 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 34 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 35 1 C8 H5 -BOND 19 10 36 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 29 1 N3 C23 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 37 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 38 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 39 1 C14 H9 -BOND 34 19 40 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 41 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 42 1 C18 H12 -BOND 43 25 43 1 C19 H13 -BOND 44 25 44 1 C19 H14 -BOND 45 25 45 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 46 1 C20 H16 -BOND 48 26 47 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 30 1 C21 O2 -BOND 51 27 48 1 C21 H18 -BOND 52 28 29 1 C22 C23 -BOND 53 28 49 1 C22 H19 -BOND 54 28 50 1 C22 H20 -BOND 55 29 51 1 C23 H21 -BOND 56 29 52 1 C23 H22 -BOND 57 30 53 1 O2 H23 diff --git a/atm/cdk8/002_ffengine/forcefield/31/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/31/ligand.stxff deleted file mode 100644 index d33228a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/ligand.stxff +++ /dev/null @@ -1,181 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 oh harmonic 1.423 293.40 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 oh harmonic 110.190 84.600 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 oh ho harmonic 107.260 49.000 gaff nan nan -angleterm h1 c3 oh harmonic 110.260 62.500 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 n amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm n c3 c3 oh amber 0.0000 0.0000 0.1010 0.0000 gaff nan nan -dihedralterm h1 c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 oh amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 oh amber 0.5100 0.0000 0.1800 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 oh amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 oh ho amber 0.0000 0.0000 0.1130 0.0000 gaff nan nan -dihedralterm hc c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/31/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/31/vacuum.frcmod deleted file mode 100644 index 1c20cd7..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/vacuum.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of MUKGYZFIZLFCGL-LJQANCHMSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 293.400 1.423 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 84.600 110.190 -bk-bl-cw 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bl-bo-de 49.000 107.260 -bm-bl-bo 84.600 110.190 -bm-bl-cw 46.900 109.560 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-cw 62.500 110.260 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bo-de 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.82001 0.09300 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/31/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/31/vacuum.mol2 deleted file mode 100644 index b824332..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/vacuum.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.371 12.358 -12.006 aa 1 LIG 0.007943 - 2 C2 -6.519 11.808 -10.730 ab 1 LIG -0.242911 - 3 C3 -7.719 10.570 -13.032 ad 1 LIG -0.205252 - 4 C4 -6.984 11.764 -13.124 ae 1 LIG -0.179364 - 5 C5 -7.819 10.007 -11.758 af 1 LIG 0.070674 - 6 C6 -7.243 10.621 -10.599 ah 1 LIG 0.056234 - 7 C7 -7.616 9.749 -9.512 ai 1 LIG 0.098995 - 8 N1 -8.281 8.734 -9.989 aj 1 LIG -0.423577 - 9 N2 -8.414 8.859 -11.301 ak 1 LIG -0.023741 - 10 C8 -7.338 9.889 -8.025 an 1 LIG 0.032060 - 11 N3 -4.363 13.719 -11.499 ao 1 LIG -0.351883 - 12 C9 -5.550 13.636 -12.191 ap 1 LIG 0.669088 - 13 O1 -5.946 14.525 -12.947 aq 1 LIG -0.628939 - 14 C10 -5.961 10.485 -7.736 av 1 LIG 0.091734 - 15 C11 -4.810 9.764 -8.053 aw 1 LIG -0.195926 - 16 C12 -3.552 10.312 -7.802 ax 1 LIG -0.196872 - 17 C13 -3.444 11.588 -7.238 ay 1 LIG 0.103873 - 18 C14 -4.595 12.305 -6.917 az 1 LIG -0.196872 - 19 C15 -5.851 11.756 -7.163 bb 1 LIG -0.195926 - 20 C16 -2.100 12.178 -6.976 bc 1 LIG 0.032625 - 21 C17 -1.765 13.435 -6.479 bd 1 LIG -0.193530 - 22 N4 -0.430 13.489 -6.417 bf 1 LIG 0.227403 - 23 N5 0.170 12.402 -6.809 bg 1 LIG -0.437278 - 24 C18 -0.803 11.586 -7.177 bh 1 LIG -0.017252 - 25 C19 0.388 14.607 -5.967 bj 1 LIG -0.205327 - 26 C20 -3.513 14.907 -11.605 bk 1 LIG 0.017372 - 27 C21 -2.204 14.468 -10.938 bl 1 LIG 0.188118 - 28 C22 -2.223 12.944 -10.983 bm 1 LIG -0.040789 - 29 C23 -3.720 12.574 -10.821 bn 1 LIG 0.026949 - 30 O2 -1.048 15.041 -11.486 bo 1 LIG -0.702679 - 31 H1 -6.090 12.294 -9.866 bp 1 LIG 0.147996 - 32 H2 -8.171 10.111 -13.906 bq 1 LIG 0.142611 - 33 H3 -6.859 12.225 -14.093 bs 1 LIG 0.160814 - 34 H4 -8.907 8.151 -11.835 bt 1 LIG 0.284849 - 35 H5 -8.101 10.543 -7.597 bu 1 LIG 0.041432 - 36 H6 -7.444 8.925 -7.523 bv 1 LIG 0.041432 - 37 H7 -4.893 8.781 -8.497 bw 1 LIG 0.138092 - 38 H8 -2.661 9.750 -8.047 bx 1 LIG 0.137372 - 39 H9 -4.512 13.286 -6.478 by 1 LIG 0.137372 - 40 H10 -6.738 12.316 -6.915 bz 1 LIG 0.138092 - 41 H11 -2.361 14.279 -6.171 cb 1 LIG 0.151674 - 42 H12 -0.601 10.591 -7.558 ci 1 LIG 0.144091 - 43 H13 -0.231 15.449 -5.663 cj 1 LIG 0.107069 - 44 H14 1.052 14.932 -6.771 ck 1 LIG 0.107069 - 45 H15 1.005 14.299 -5.121 cm 1 LIG 0.107069 - 46 H16 -3.315 15.148 -12.651 cn 1 LIG 0.070028 - 47 H17 -3.941 15.767 -11.095 ct 1 LIG 0.070028 - 48 H18 -2.217 14.761 -9.884 cw 1 LIG 0.055499 - 49 H19 -1.830 12.623 -11.954 da 1 LIG 0.031607 - 50 H20 -1.548 12.484 -10.252 db 1 LIG 0.031607 - 51 H21 -3.943 12.612 -9.757 dc 1 LIG 0.047891 - 52 H22 -3.904 11.593 -11.274 dd 1 LIG 0.047891 - 53 H23 -1.269 15.521 -12.307 de 1 LIG 0.473466 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 30 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/31/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/31/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/31/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/31/vacuum_gaff.frcmod deleted file mode 100644 index 1c20cd7..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/vacuum_gaff.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of MUKGYZFIZLFCGL-LJQANCHMSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 293.400 1.423 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 84.600 110.190 -bk-bl-cw 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bl-bo-de 49.000 107.260 -bm-bl-bo 84.600 110.190 -bm-bl-cw 46.900 109.560 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-cw 62.500 110.260 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bo-de 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.82001 0.09300 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/31/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/31/vacuum_stxat.mol2 deleted file mode 100644 index 86653b0..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/vacuum_stxat.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.371 12.358 -12.006 ca 1 LIG 0.007943 - 2 C2 -6.519 11.808 -10.730 ca 1 LIG -0.242911 - 3 C3 -7.719 10.570 -13.032 ca 1 LIG -0.205252 - 4 C4 -6.984 11.764 -13.124 ca 1 LIG -0.179364 - 5 C5 -7.819 10.007 -11.758 ca 1 LIG 0.070674 - 6 C6 -7.243 10.621 -10.599 ca 1 LIG 0.056234 - 7 C7 -7.616 9.749 -9.512 cc 1 LIG 0.098995 - 8 N1 -8.281 8.734 -9.989 nd 1 LIG -0.423577 - 9 N2 -8.414 8.859 -11.301 na 1 LIG -0.023741 - 10 C8 -7.338 9.889 -8.025 c3 1 LIG 0.032060 - 11 N3 -4.363 13.719 -11.499 n 1 LIG -0.351883 - 12 C9 -5.550 13.636 -12.191 c 1 LIG 0.669088 - 13 O1 -5.946 14.525 -12.947 o 1 LIG -0.628939 - 14 C10 -5.961 10.485 -7.736 ca 1 LIG 0.091734 - 15 C11 -4.810 9.764 -8.053 ca 1 LIG -0.195926 - 16 C12 -3.552 10.312 -7.802 ca 1 LIG -0.196872 - 17 C13 -3.444 11.588 -7.238 ca 1 LIG 0.103873 - 18 C14 -4.595 12.305 -6.917 ca 1 LIG -0.196872 - 19 C15 -5.851 11.756 -7.163 ca 1 LIG -0.195926 - 20 C16 -2.100 12.178 -6.976 cc 1 LIG 0.032625 - 21 C17 -1.765 13.435 -6.479 cd 1 LIG -0.193530 - 22 N4 -0.430 13.489 -6.417 na 1 LIG 0.227403 - 23 N5 0.170 12.402 -6.809 nd 1 LIG -0.437278 - 24 C18 -0.803 11.586 -7.177 cc 1 LIG -0.017252 - 25 C19 0.388 14.607 -5.967 c3 1 LIG -0.205327 - 26 C20 -3.513 14.907 -11.605 c3 1 LIG 0.017372 - 27 C21 -2.204 14.468 -10.938 c3 1 LIG 0.188118 - 28 C22 -2.223 12.944 -10.983 c3 1 LIG -0.040789 - 29 C23 -3.720 12.574 -10.821 c3 1 LIG 0.026949 - 30 O2 -1.048 15.041 -11.486 oh 1 LIG -0.702679 - 31 H1 -6.090 12.294 -9.866 ha 1 LIG 0.147996 - 32 H2 -8.171 10.111 -13.906 ha 1 LIG 0.142611 - 33 H3 -6.859 12.225 -14.093 ha 1 LIG 0.160814 - 34 H4 -8.907 8.151 -11.835 hn 1 LIG 0.284849 - 35 H5 -8.101 10.543 -7.597 hc 1 LIG 0.041432 - 36 H6 -7.444 8.925 -7.523 hc 1 LIG 0.041432 - 37 H7 -4.893 8.781 -8.497 ha 1 LIG 0.138092 - 38 H8 -2.661 9.750 -8.047 ha 1 LIG 0.137372 - 39 H9 -4.512 13.286 -6.478 ha 1 LIG 0.137372 - 40 H10 -6.738 12.316 -6.915 ha 1 LIG 0.138092 - 41 H11 -2.361 14.279 -6.171 h4 1 LIG 0.151674 - 42 H12 -0.601 10.591 -7.558 h4 1 LIG 0.144091 - 43 H13 -0.231 15.449 -5.663 h1 1 LIG 0.107069 - 44 H14 1.052 14.932 -6.771 h1 1 LIG 0.107069 - 45 H15 1.005 14.299 -5.121 h1 1 LIG 0.107069 - 46 H16 -3.315 15.148 -12.651 h1 1 LIG 0.070028 - 47 H17 -3.941 15.767 -11.095 h1 1 LIG 0.070028 - 48 H18 -2.217 14.761 -9.884 h1 1 LIG 0.055499 - 49 H19 -1.830 12.623 -11.954 hc 1 LIG 0.031607 - 50 H20 -1.548 12.484 -10.252 hc 1 LIG 0.031607 - 51 H21 -3.943 12.612 -9.757 h1 1 LIG 0.047891 - 52 H22 -3.904 11.593 -11.274 h1 1 LIG 0.047891 - 53 H23 -1.269 15.521 -12.307 ho 1 LIG 0.473466 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 30 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/31/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/31/vacuum_sybyl.mol2 deleted file mode 100644 index bd0685e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/31/vacuum_sybyl.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.371 12.358 -12.006 C.aa 1 LIG 0.007943 - 2 C2 -6.519 11.808 -10.730 C.ab 1 LIG -0.242911 - 3 C3 -7.719 10.570 -13.032 C.ad 1 LIG -0.205252 - 4 C4 -6.984 11.764 -13.124 C.ae 1 LIG -0.179364 - 5 C5 -7.819 10.007 -11.758 C.af 1 LIG 0.070674 - 6 C6 -7.243 10.621 -10.599 C.ah 1 LIG 0.056234 - 7 C7 -7.616 9.749 -9.512 C.ai 1 LIG 0.098995 - 8 N1 -8.281 8.734 -9.989 N.aj 1 LIG -0.423577 - 9 N2 -8.414 8.859 -11.301 N.ak 1 LIG -0.023741 - 10 C8 -7.338 9.889 -8.025 C.an 1 LIG 0.032060 - 11 N3 -4.363 13.719 -11.499 N.ao 1 LIG -0.351883 - 12 C9 -5.550 13.636 -12.191 C.ap 1 LIG 0.669088 - 13 O1 -5.946 14.525 -12.947 O.aq 1 LIG -0.628939 - 14 C10 -5.961 10.485 -7.736 C.av 1 LIG 0.091734 - 15 C11 -4.810 9.764 -8.053 C.aw 1 LIG -0.195926 - 16 C12 -3.552 10.312 -7.802 C.ax 1 LIG -0.196872 - 17 C13 -3.444 11.588 -7.238 C.ay 1 LIG 0.103873 - 18 C14 -4.595 12.305 -6.917 C.az 1 LIG -0.196872 - 19 C15 -5.851 11.756 -7.163 C.bb 1 LIG -0.195926 - 20 C16 -2.100 12.178 -6.976 C.bc 1 LIG 0.032625 - 21 C17 -1.765 13.435 -6.479 C.bd 1 LIG -0.193530 - 22 N4 -0.430 13.489 -6.417 N.bf 1 LIG 0.227403 - 23 N5 0.170 12.402 -6.809 N.bg 1 LIG -0.437278 - 24 C18 -0.803 11.586 -7.177 C.bh 1 LIG -0.017252 - 25 C19 0.388 14.607 -5.967 C.bj 1 LIG -0.205327 - 26 C20 -3.513 14.907 -11.605 C.bk 1 LIG 0.017372 - 27 C21 -2.204 14.468 -10.938 C.bl 1 LIG 0.188118 - 28 C22 -2.223 12.944 -10.983 C.bm 1 LIG -0.040789 - 29 C23 -3.720 12.574 -10.821 C.bn 1 LIG 0.026949 - 30 O2 -1.048 15.041 -11.486 O.bo 1 LIG -0.702679 - 31 H1 -6.090 12.294 -9.866 H.bp 1 LIG 0.147996 - 32 H2 -8.171 10.111 -13.906 H.bq 1 LIG 0.142611 - 33 H3 -6.859 12.225 -14.093 H.bs 1 LIG 0.160814 - 34 H4 -8.907 8.151 -11.835 H.bt 1 LIG 0.284849 - 35 H5 -8.101 10.543 -7.597 H.bu 1 LIG 0.041432 - 36 H6 -7.444 8.925 -7.523 H.bv 1 LIG 0.041432 - 37 H7 -4.893 8.781 -8.497 H.bw 1 LIG 0.138092 - 38 H8 -2.661 9.750 -8.047 H.bx 1 LIG 0.137372 - 39 H9 -4.512 13.286 -6.478 H.by 1 LIG 0.137372 - 40 H10 -6.738 12.316 -6.915 H.bz 1 LIG 0.138092 - 41 H11 -2.361 14.279 -6.171 H.cb 1 LIG 0.151674 - 42 H12 -0.601 10.591 -7.558 H.ci 1 LIG 0.144091 - 43 H13 -0.231 15.449 -5.663 H.cj 1 LIG 0.107069 - 44 H14 1.052 14.932 -6.771 H.ck 1 LIG 0.107069 - 45 H15 1.005 14.299 -5.121 H.cm 1 LIG 0.107069 - 46 H16 -3.315 15.148 -12.651 H.cn 1 LIG 0.070028 - 47 H17 -3.941 15.767 -11.095 H.ct 1 LIG 0.070028 - 48 H18 -2.217 14.761 -9.884 H.cw 1 LIG 0.055499 - 49 H19 -1.830 12.623 -11.954 H.da 1 LIG 0.031607 - 50 H20 -1.548 12.484 -10.252 H.db 1 LIG 0.031607 - 51 H21 -3.943 12.612 -9.757 H.dc 1 LIG 0.047891 - 52 H22 -3.904 11.593 -11.274 H.dd 1 LIG 0.047891 - 53 H23 -1.269 15.521 -12.307 H.de 1 LIG 0.473466 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 30 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/32/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/32/L1.frcmod deleted file mode 100644 index febf003..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/L1.frcmod +++ /dev/null @@ -1,343 +0,0 @@ -Force Field parameters of LCUMHIHAYAXPDL-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bk 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bl 395.700 1.086 -ae-bm 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bn 535.100 1.010 -an-av 250.300 1.516 -an-bo 375.900 1.097 -an-bp 375.900 1.097 -ao-ap 356.200 1.379 -ao-bq 527.300 1.013 -ao-bs 527.300 1.013 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bt 395.700 1.086 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bx 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-by 403.900 1.082 -bj-bz 375.900 1.097 -bj-cb 375.900 1.097 -bj-ci 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bk 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bm 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bm 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bl 48.700 119.880 -af-ad-bl 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bn 47.000 125.540 -ah-ab-bk 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bo 47.700 110.490 -ai-an-bp 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bn 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ap-ao-bq 48.700 117.550 -ap-ao-bs 48.700 117.550 -av-an-bo 47.300 110.470 -av-an-bp 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bt 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bw 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -ax-aw-bt 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bv 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bw 48.700 119.880 -bb-az-bv 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bx 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-by 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bx 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-bz 61.500 108.780 -bf-bj-cb 61.500 108.780 -bf-bj-ci 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-by 64.300 118.470 -bo-an-bp 39.000 107.580 -bq-ao-bs 39.000 117.950 -bz-bj-cb 38.800 108.460 -bz-bj-ci 38.800 108.460 -cb-bj-ci 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bk 1.100000 180.000 2.0 -ae-af-ad-bl 1.100000 180.000 2.0 -aa-ad-ae-bm 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bn 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bt 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bv 1.100000 180.000 2.0 -av-az-bb-bw 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bx 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-by 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.88517 0.08510 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 0.62100 0.01000 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 0.62100 0.01000 -bs 0.62100 0.01000 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/32/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/32/L1.mol2 deleted file mode 100644 index abbeba6..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/L1.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -L1 -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.377 12.365 -12.015 aa 1 L1 0.003837 - 2 C2 -6.530 11.820 -10.736 ab 1 L1 -0.228269 - 3 C3 -7.723 10.576 -13.028 ad 1 L1 -0.205299 - 4 C4 -6.985 11.773 -13.130 ae 1 L1 -0.192695 - 5 C5 -7.818 10.012 -11.753 af 1 L1 0.071482 - 6 C6 -7.252 10.620 -10.610 ah 1 L1 0.054942 - 7 C7 -7.610 9.744 -9.512 ai 1 L1 0.102728 - 8 N1 -8.278 8.725 -9.978 aj 1 L1 -0.418147 - 9 N2 -8.413 8.857 -11.298 ak 1 L1 -0.023914 - 10 C8 -7.334 9.893 -8.029 an 1 L1 0.035569 - 11 N3 -4.417 13.675 -11.488 ao 1 L1 -0.927087 - 12 C9 -5.553 13.628 -12.192 ap 1 L1 0.751469 - 13 O1 -5.923 14.518 -12.941 aq 1 L1 -0.626046 - 14 C10 -5.964 10.485 -7.736 av 1 L1 0.094333 - 15 C11 -4.812 9.764 -8.054 aw 1 L1 -0.193075 - 16 C12 -3.550 10.313 -7.806 ax 1 L1 -0.194468 - 17 C13 -3.441 11.587 -7.236 ay 1 L1 0.106494 - 18 C14 -4.593 12.302 -6.917 az 1 L1 -0.194468 - 19 C15 -5.851 11.751 -7.162 bb 1 L1 -0.193075 - 20 C16 -2.097 12.176 -6.967 bc 1 L1 0.035606 - 21 C17 -1.770 13.422 -6.432 bd 1 L1 -0.192798 - 22 N4 -0.428 13.486 -6.385 bf 1 L1 0.226056 - 23 N5 0.173 12.404 -6.829 bg 1 L1 -0.439560 - 24 C18 -0.802 11.597 -7.202 bh 1 L1 -0.016281 - 25 C19 0.391 14.595 -5.903 bj 1 L1 -0.203669 - 26 H1 -6.097 12.291 -9.870 bk 1 L1 0.165667 - 27 H2 -8.179 10.121 -13.897 bl 1 L1 0.139596 - 28 H3 -6.880 12.220 -14.101 bm 1 L1 0.143159 - 29 H4 -8.907 8.153 -11.839 bn 1 L1 0.284325 - 30 H5 -8.104 10.539 -7.595 bo 1 L1 0.036994 - 31 H6 -7.444 8.926 -7.526 bp 1 L1 0.036994 - 32 H7 -3.810 14.482 -11.558 bq 1 L1 0.404143 - 33 H8 -4.120 12.886 -10.933 bs 1 L1 0.404143 - 34 H9 -4.886 8.781 -8.496 bt 1 L1 0.136125 - 35 H10 -2.667 9.747 -8.050 bu 1 L1 0.136279 - 36 H11 -4.517 13.289 -6.478 bv 1 L1 0.136279 - 37 H12 -6.736 12.318 -6.910 bw 1 L1 0.136125 - 38 H13 -2.383 14.245 -6.092 bx 1 L1 0.150266 - 39 H14 -0.606 10.633 -7.622 by 1 L1 0.142312 - 40 H15 -0.243 15.417 -5.564 bz 1 L1 0.104642 - 41 H16 1.030 14.949 -6.707 cb 1 L1 0.104642 - 42 H17 1.011 14.257 -5.080 ci 1 L1 0.104642 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 26 1 - 6 3 4 2 - 7 3 5 1 - 8 3 27 1 - 9 4 28 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 29 1 - 17 10 14 1 - 18 10 30 1 - 19 10 31 1 - 20 11 12 1 - 21 11 32 1 - 22 11 33 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 34 1 - 28 16 17 2 - 29 16 35 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 38 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 39 1 - 43 25 40 1 - 44 25 41 1 - 45 25 42 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/32/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/32/L2.frcmod deleted file mode 100644 index febf003..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/L2.frcmod +++ /dev/null @@ -1,343 +0,0 @@ -Force Field parameters of LCUMHIHAYAXPDL-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bk 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bl 395.700 1.086 -ae-bm 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bn 535.100 1.010 -an-av 250.300 1.516 -an-bo 375.900 1.097 -an-bp 375.900 1.097 -ao-ap 356.200 1.379 -ao-bq 527.300 1.013 -ao-bs 527.300 1.013 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bt 395.700 1.086 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bx 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-by 403.900 1.082 -bj-bz 375.900 1.097 -bj-cb 375.900 1.097 -bj-ci 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bk 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bm 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bm 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bl 48.700 119.880 -af-ad-bl 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bn 47.000 125.540 -ah-ab-bk 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bo 47.700 110.490 -ai-an-bp 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bn 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ap-ao-bq 48.700 117.550 -ap-ao-bs 48.700 117.550 -av-an-bo 47.300 110.470 -av-an-bp 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bt 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bw 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -ax-aw-bt 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bv 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bw 48.700 119.880 -bb-az-bv 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bx 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-by 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bx 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-bz 61.500 108.780 -bf-bj-cb 61.500 108.780 -bf-bj-ci 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-by 64.300 118.470 -bo-an-bp 39.000 107.580 -bq-ao-bs 39.000 117.950 -bz-bj-cb 38.800 108.460 -bz-bj-ci 38.800 108.460 -cb-bj-ci 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bk 1.100000 180.000 2.0 -ae-af-ad-bl 1.100000 180.000 2.0 -aa-ad-ae-bm 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bn 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bt 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bv 1.100000 180.000 2.0 -av-az-bb-bw 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bx 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-by 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.88517 0.08510 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 0.62100 0.01000 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 0.62100 0.01000 -bs 0.62100 0.01000 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/32/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/32/L2.mol2 deleted file mode 100644 index 20d51e6..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/L2.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -L2 -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.377 12.365 -12.015 aa 1 L2 0.003837 - 2 C2 -6.530 11.820 -10.736 ab 1 L2 -0.228269 - 3 C3 -7.723 10.576 -13.028 ad 1 L2 -0.205299 - 4 C4 -6.985 11.773 -13.130 ae 1 L2 -0.192695 - 5 C5 -7.818 10.012 -11.753 af 1 L2 0.071482 - 6 C6 -7.252 10.620 -10.610 ah 1 L2 0.054942 - 7 C7 -7.610 9.744 -9.512 ai 1 L2 0.102728 - 8 N1 -8.278 8.725 -9.978 aj 1 L2 -0.418147 - 9 N2 -8.413 8.857 -11.298 ak 1 L2 -0.023914 - 10 C8 -7.334 9.893 -8.029 an 1 L2 0.035569 - 11 N3 -4.417 13.675 -11.488 ao 1 L2 -0.927087 - 12 C9 -5.553 13.628 -12.192 ap 1 L2 0.751469 - 13 O1 -5.923 14.518 -12.941 aq 1 L2 -0.626046 - 14 C10 -5.964 10.485 -7.736 av 1 L2 0.094333 - 15 C11 -4.812 9.764 -8.054 aw 1 L2 -0.193075 - 16 C12 -3.550 10.313 -7.806 ax 1 L2 -0.194468 - 17 C13 -3.441 11.587 -7.236 ay 1 L2 0.106494 - 18 C14 -4.593 12.302 -6.917 az 1 L2 -0.194468 - 19 C15 -5.851 11.751 -7.162 bb 1 L2 -0.193075 - 20 C16 -2.097 12.176 -6.967 bc 1 L2 0.035606 - 21 C17 -1.770 13.422 -6.432 bd 1 L2 -0.192798 - 22 N4 -0.428 13.486 -6.385 bf 1 L2 0.226056 - 23 N5 0.173 12.404 -6.829 bg 1 L2 -0.439560 - 24 C18 -0.802 11.597 -7.202 bh 1 L2 -0.016281 - 25 C19 0.391 14.595 -5.903 bj 1 L2 -0.203669 - 26 H1 -6.097 12.291 -9.870 bk 1 L2 0.165667 - 27 H2 -8.179 10.121 -13.897 bl 1 L2 0.139596 - 28 H3 -6.880 12.220 -14.101 bm 1 L2 0.143159 - 29 H4 -8.907 8.153 -11.839 bn 1 L2 0.284325 - 30 H5 -8.104 10.539 -7.595 bo 1 L2 0.036994 - 31 H6 -7.444 8.926 -7.526 bp 1 L2 0.036994 - 32 H7 -3.810 14.482 -11.558 bq 1 L2 0.404143 - 33 H8 -4.120 12.886 -10.933 bs 1 L2 0.404143 - 34 H9 -4.886 8.781 -8.496 bt 1 L2 0.136125 - 35 H10 -2.667 9.747 -8.050 bu 1 L2 0.136279 - 36 H11 -4.517 13.289 -6.478 bv 1 L2 0.136279 - 37 H12 -6.736 12.318 -6.910 bw 1 L2 0.136125 - 38 H13 -2.383 14.245 -6.092 bx 1 L2 0.150266 - 39 H14 -0.606 10.633 -7.622 by 1 L2 0.142312 - 40 H15 -0.243 15.417 -5.564 bz 1 L2 0.104642 - 41 H16 1.030 14.949 -6.707 cb 1 L2 0.104642 - 42 H17 1.011 14.257 -5.080 ci 1 L2 0.104642 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 26 1 - 6 3 4 2 - 7 3 5 1 - 8 3 27 1 - 9 4 28 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 29 1 - 17 10 14 1 - 18 10 30 1 - 19 10 31 1 - 20 11 12 1 - 21 11 32 1 - 22 11 33 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 34 1 - 28 16 17 2 - 29 16 35 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 38 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 39 1 - 43 25 40 1 - 44 25 41 1 - 45 25 42 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/32/leaprc_header b/atm/cdk8/002_ffengine/forcefield/32/leaprc_header deleted file mode 100644 index a12a1e2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/leaprc_header +++ /dev/null @@ -1,45 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "H" "sp3" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/32/ligand.ac b/atm/cdk8/002_ffengine/forcefield/32/ligand.ac deleted file mode 100644 index f49f8ac..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/ligand.ac +++ /dev/null @@ -1,89 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H17 C19 N5 O1 -ATOM 1 C1 MOL 1 -6.377 12.365 -12.015 0.000000 ca -ATOM 2 C2 MOL 1 -6.530 11.820 -10.736 0.000000 ca -ATOM 3 C3 MOL 1 -7.723 10.576 -13.028 0.000000 ca -ATOM 4 C4 MOL 1 -6.985 11.773 -13.130 0.000000 ca -ATOM 5 C5 MOL 1 -7.818 10.012 -11.753 0.000000 ca -ATOM 6 C6 MOL 1 -7.252 10.620 -10.610 0.000000 ca -ATOM 7 C7 MOL 1 -7.610 9.744 -9.512 0.000000 cc -ATOM 8 N1 MOL 1 -8.278 8.725 -9.978 0.000000 nd -ATOM 9 N2 MOL 1 -8.413 8.857 -11.298 0.000000 na -ATOM 10 C8 MOL 1 -7.334 9.893 -8.029 0.000000 c3 -ATOM 11 N3 MOL 1 -4.417 13.675 -11.488 0.000000 nt -ATOM 12 C9 MOL 1 -5.553 13.628 -12.192 0.000000 c -ATOM 13 O1 MOL 1 -5.923 14.518 -12.941 0.000000 o -ATOM 14 C10 MOL 1 -5.964 10.485 -7.736 0.000000 ca -ATOM 15 C11 MOL 1 -4.812 9.764 -8.054 0.000000 ca -ATOM 16 C12 MOL 1 -3.550 10.313 -7.806 0.000000 ca -ATOM 17 C13 MOL 1 -3.441 11.587 -7.236 0.000000 ca -ATOM 18 C14 MOL 1 -4.593 12.302 -6.917 0.000000 ca -ATOM 19 C15 MOL 1 -5.851 11.751 -7.162 0.000000 ca -ATOM 20 C16 MOL 1 -2.097 12.176 -6.967 0.000000 cc -ATOM 21 C17 MOL 1 -1.770 13.422 -6.432 0.000000 cd -ATOM 22 N4 MOL 1 -0.428 13.486 -6.385 0.000000 na -ATOM 23 N5 MOL 1 0.173 12.404 -6.829 0.000000 nd -ATOM 24 C18 MOL 1 -0.802 11.597 -7.202 0.000000 cc -ATOM 25 C19 MOL 1 0.391 14.595 -5.903 0.000000 c3 -ATOM 26 H1 MOL 1 -6.097 12.291 -9.870 0.000000 ha -ATOM 27 H2 MOL 1 -8.179 10.121 -13.897 0.000000 ha -ATOM 28 H3 MOL 1 -6.880 12.220 -14.101 0.000000 ha -ATOM 29 H4 MOL 1 -8.907 8.153 -11.839 0.000000 hn -ATOM 30 H5 MOL 1 -8.104 10.539 -7.595 0.000000 hc -ATOM 31 H6 MOL 1 -7.444 8.926 -7.526 0.000000 hc -ATOM 32 H7 MOL 1 -3.810 14.482 -11.558 0.000000 hn -ATOM 33 H8 MOL 1 -4.120 12.886 -10.933 0.000000 hn -ATOM 34 H9 MOL 1 -4.886 8.781 -8.496 0.000000 ha -ATOM 35 H10 MOL 1 -2.667 9.747 -8.050 0.000000 ha -ATOM 36 H11 MOL 1 -4.517 13.289 -6.478 0.000000 ha -ATOM 37 H12 MOL 1 -6.736 12.318 -6.910 0.000000 ha -ATOM 38 H13 MOL 1 -2.383 14.245 -6.092 0.000000 h4 -ATOM 39 H14 MOL 1 -0.606 10.633 -7.622 0.000000 h4 -ATOM 40 H15 MOL 1 -0.243 15.417 -5.564 0.000000 h1 -ATOM 41 H16 MOL 1 1.030 14.949 -6.707 0.000000 h1 -ATOM 42 H17 MOL 1 1.011 14.257 -5.080 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 26 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 27 1 C3 H2 -BOND 9 4 28 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 29 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 30 1 C8 H5 -BOND 19 10 31 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 32 1 N3 H7 -BOND 22 11 33 1 N3 H8 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 34 1 C11 H9 -BOND 28 16 17 7 C12 C13 -BOND 29 16 35 1 C12 H10 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 36 1 C14 H11 -BOND 34 19 37 1 C15 H12 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 38 1 C17 H13 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 39 1 C18 H14 -BOND 43 25 40 1 C19 H15 -BOND 44 25 41 1 C19 H16 -BOND 45 25 42 1 C19 H17 diff --git a/atm/cdk8/002_ffengine/forcefield/32/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/32/ligand.stxff deleted file mode 100644 index 24d639e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/ligand.stxff +++ /dev/null @@ -1,150 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/32/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/32/vacuum.frcmod deleted file mode 100644 index febf003..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/vacuum.frcmod +++ /dev/null @@ -1,343 +0,0 @@ -Force Field parameters of LCUMHIHAYAXPDL-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bk 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bl 395.700 1.086 -ae-bm 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bn 535.100 1.010 -an-av 250.300 1.516 -an-bo 375.900 1.097 -an-bp 375.900 1.097 -ao-ap 356.200 1.379 -ao-bq 527.300 1.013 -ao-bs 527.300 1.013 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bt 395.700 1.086 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bx 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-by 403.900 1.082 -bj-bz 375.900 1.097 -bj-cb 375.900 1.097 -bj-ci 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bk 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bm 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bm 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bl 48.700 119.880 -af-ad-bl 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bn 47.000 125.540 -ah-ab-bk 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bo 47.700 110.490 -ai-an-bp 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bn 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ap-ao-bq 48.700 117.550 -ap-ao-bs 48.700 117.550 -av-an-bo 47.300 110.470 -av-an-bp 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bt 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bw 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -ax-aw-bt 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bv 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bw 48.700 119.880 -bb-az-bv 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bx 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-by 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bx 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-bz 61.500 108.780 -bf-bj-cb 61.500 108.780 -bf-bj-ci 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-by 64.300 118.470 -bo-an-bp 39.000 107.580 -bq-ao-bs 39.000 117.950 -bz-bj-cb 38.800 108.460 -bz-bj-ci 38.800 108.460 -cb-bj-ci 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bk 1.100000 180.000 2.0 -ae-af-ad-bl 1.100000 180.000 2.0 -aa-ad-ae-bm 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bn 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bt 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bv 1.100000 180.000 2.0 -av-az-bb-bw 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bx 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-by 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.88517 0.08510 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 0.62100 0.01000 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 0.62100 0.01000 -bs 0.62100 0.01000 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/32/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/32/vacuum.mol2 deleted file mode 100644 index be62734..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/vacuum.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -LIG -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.377 12.365 -12.015 aa 1 LIG 0.003837 - 2 C2 -6.530 11.820 -10.736 ab 1 LIG -0.228269 - 3 C3 -7.723 10.576 -13.028 ad 1 LIG -0.205299 - 4 C4 -6.985 11.773 -13.130 ae 1 LIG -0.192695 - 5 C5 -7.818 10.012 -11.753 af 1 LIG 0.071482 - 6 C6 -7.252 10.620 -10.610 ah 1 LIG 0.054942 - 7 C7 -7.610 9.744 -9.512 ai 1 LIG 0.102728 - 8 N1 -8.278 8.725 -9.978 aj 1 LIG -0.418147 - 9 N2 -8.413 8.857 -11.298 ak 1 LIG -0.023914 - 10 C8 -7.334 9.893 -8.029 an 1 LIG 0.035569 - 11 N3 -4.417 13.675 -11.488 ao 1 LIG -0.927087 - 12 C9 -5.553 13.628 -12.192 ap 1 LIG 0.751469 - 13 O1 -5.923 14.518 -12.941 aq 1 LIG -0.626046 - 14 C10 -5.964 10.485 -7.736 av 1 LIG 0.094333 - 15 C11 -4.812 9.764 -8.054 aw 1 LIG -0.193075 - 16 C12 -3.550 10.313 -7.806 ax 1 LIG -0.194468 - 17 C13 -3.441 11.587 -7.236 ay 1 LIG 0.106494 - 18 C14 -4.593 12.302 -6.917 az 1 LIG -0.194468 - 19 C15 -5.851 11.751 -7.162 bb 1 LIG -0.193075 - 20 C16 -2.097 12.176 -6.967 bc 1 LIG 0.035606 - 21 C17 -1.770 13.422 -6.432 bd 1 LIG -0.192798 - 22 N4 -0.428 13.486 -6.385 bf 1 LIG 0.226056 - 23 N5 0.173 12.404 -6.829 bg 1 LIG -0.439560 - 24 C18 -0.802 11.597 -7.202 bh 1 LIG -0.016281 - 25 C19 0.391 14.595 -5.903 bj 1 LIG -0.203669 - 26 H1 -6.097 12.291 -9.870 bk 1 LIG 0.165667 - 27 H2 -8.179 10.121 -13.897 bl 1 LIG 0.139596 - 28 H3 -6.880 12.220 -14.101 bm 1 LIG 0.143159 - 29 H4 -8.907 8.153 -11.839 bn 1 LIG 0.284325 - 30 H5 -8.104 10.539 -7.595 bo 1 LIG 0.036994 - 31 H6 -7.444 8.926 -7.526 bp 1 LIG 0.036994 - 32 H7 -3.810 14.482 -11.558 bq 1 LIG 0.404143 - 33 H8 -4.120 12.886 -10.933 bs 1 LIG 0.404143 - 34 H9 -4.886 8.781 -8.496 bt 1 LIG 0.136125 - 35 H10 -2.667 9.747 -8.050 bu 1 LIG 0.136279 - 36 H11 -4.517 13.289 -6.478 bv 1 LIG 0.136279 - 37 H12 -6.736 12.318 -6.910 bw 1 LIG 0.136125 - 38 H13 -2.383 14.245 -6.092 bx 1 LIG 0.150266 - 39 H14 -0.606 10.633 -7.622 by 1 LIG 0.142312 - 40 H15 -0.243 15.417 -5.564 bz 1 LIG 0.104642 - 41 H16 1.030 14.949 -6.707 cb 1 LIG 0.104642 - 42 H17 1.011 14.257 -5.080 ci 1 LIG 0.104642 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 26 1 - 6 3 4 2 - 7 3 5 1 - 8 3 27 1 - 9 4 28 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 29 1 - 17 10 14 1 - 18 10 30 1 - 19 10 31 1 - 20 11 12 1 - 21 11 32 1 - 22 11 33 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 34 1 - 28 16 17 2 - 29 16 35 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 38 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 39 1 - 43 25 40 1 - 44 25 41 1 - 45 25 42 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/32/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/32/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/32/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/32/vacuum_gaff.frcmod deleted file mode 100644 index febf003..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/vacuum_gaff.frcmod +++ /dev/null @@ -1,343 +0,0 @@ -Force Field parameters of LCUMHIHAYAXPDL-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bk 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bl 395.700 1.086 -ae-bm 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bn 535.100 1.010 -an-av 250.300 1.516 -an-bo 375.900 1.097 -an-bp 375.900 1.097 -ao-ap 356.200 1.379 -ao-bq 527.300 1.013 -ao-bs 527.300 1.013 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bt 395.700 1.086 -ax-ay 378.600 1.398 -ax-bu 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bx 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-by 403.900 1.082 -bj-bz 375.900 1.097 -bj-cb 375.900 1.097 -bj-ci 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bk 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bm 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bm 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bl 48.700 119.880 -af-ad-bl 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bn 47.000 125.540 -ah-ab-bk 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bo 47.700 110.490 -ai-an-bp 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bn 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ap-ao-bq 48.700 117.550 -ap-ao-bs 48.700 117.550 -av-an-bo 47.300 110.470 -av-an-bp 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bt 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bw 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bu 48.700 119.880 -ax-aw-bt 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bu 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bv 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bw 48.700 119.880 -bb-az-bv 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bx 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-by 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bx 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-bz 61.500 108.780 -bf-bj-cb 61.500 108.780 -bf-bj-ci 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-by 64.300 118.470 -bo-an-bp 39.000 107.580 -bq-ao-bs 39.000 117.950 -bz-bj-cb 38.800 108.460 -bz-bj-ci 38.800 108.460 -cb-bj-ci 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aw-ax-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bk 1.100000 180.000 2.0 -ae-af-ad-bl 1.100000 180.000 2.0 -aa-ad-ae-bm 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bn 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bt 1.100000 180.000 2.0 -aw-ay-ax-bu 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bv 1.100000 180.000 2.0 -av-az-bb-bw 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bx 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-by 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.88517 0.08510 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.47351 0.01610 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 0.62100 0.01000 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 0.62100 0.01000 -bs 0.62100 0.01000 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/32/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/32/vacuum_stxat.mol2 deleted file mode 100644 index 73503e2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/vacuum_stxat.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -LIG -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.377 12.365 -12.015 ca 1 LIG 0.003837 - 2 C2 -6.530 11.820 -10.736 ca 1 LIG -0.228269 - 3 C3 -7.723 10.576 -13.028 ca 1 LIG -0.205299 - 4 C4 -6.985 11.773 -13.130 ca 1 LIG -0.192695 - 5 C5 -7.818 10.012 -11.753 ca 1 LIG 0.071482 - 6 C6 -7.252 10.620 -10.610 ca 1 LIG 0.054942 - 7 C7 -7.610 9.744 -9.512 cc 1 LIG 0.102728 - 8 N1 -8.278 8.725 -9.978 nd 1 LIG -0.418147 - 9 N2 -8.413 8.857 -11.298 na 1 LIG -0.023914 - 10 C8 -7.334 9.893 -8.029 c3 1 LIG 0.035569 - 11 N3 -4.417 13.675 -11.488 nt 1 LIG -0.927087 - 12 C9 -5.553 13.628 -12.192 c 1 LIG 0.751469 - 13 O1 -5.923 14.518 -12.941 o 1 LIG -0.626046 - 14 C10 -5.964 10.485 -7.736 ca 1 LIG 0.094333 - 15 C11 -4.812 9.764 -8.054 ca 1 LIG -0.193075 - 16 C12 -3.550 10.313 -7.806 ca 1 LIG -0.194468 - 17 C13 -3.441 11.587 -7.236 ca 1 LIG 0.106494 - 18 C14 -4.593 12.302 -6.917 ca 1 LIG -0.194468 - 19 C15 -5.851 11.751 -7.162 ca 1 LIG -0.193075 - 20 C16 -2.097 12.176 -6.967 cc 1 LIG 0.035606 - 21 C17 -1.770 13.422 -6.432 cd 1 LIG -0.192798 - 22 N4 -0.428 13.486 -6.385 na 1 LIG 0.226056 - 23 N5 0.173 12.404 -6.829 nd 1 LIG -0.439560 - 24 C18 -0.802 11.597 -7.202 cc 1 LIG -0.016281 - 25 C19 0.391 14.595 -5.903 c3 1 LIG -0.203669 - 26 H1 -6.097 12.291 -9.870 ha 1 LIG 0.165667 - 27 H2 -8.179 10.121 -13.897 ha 1 LIG 0.139596 - 28 H3 -6.880 12.220 -14.101 ha 1 LIG 0.143159 - 29 H4 -8.907 8.153 -11.839 hn 1 LIG 0.284325 - 30 H5 -8.104 10.539 -7.595 hc 1 LIG 0.036994 - 31 H6 -7.444 8.926 -7.526 hc 1 LIG 0.036994 - 32 H7 -3.810 14.482 -11.558 hn 1 LIG 0.404143 - 33 H8 -4.120 12.886 -10.933 hn 1 LIG 0.404143 - 34 H9 -4.886 8.781 -8.496 ha 1 LIG 0.136125 - 35 H10 -2.667 9.747 -8.050 ha 1 LIG 0.136279 - 36 H11 -4.517 13.289 -6.478 ha 1 LIG 0.136279 - 37 H12 -6.736 12.318 -6.910 ha 1 LIG 0.136125 - 38 H13 -2.383 14.245 -6.092 h4 1 LIG 0.150266 - 39 H14 -0.606 10.633 -7.622 h4 1 LIG 0.142312 - 40 H15 -0.243 15.417 -5.564 h1 1 LIG 0.104642 - 41 H16 1.030 14.949 -6.707 h1 1 LIG 0.104642 - 42 H17 1.011 14.257 -5.080 h1 1 LIG 0.104642 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 26 1 - 6 3 4 2 - 7 3 5 1 - 8 3 27 1 - 9 4 28 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 29 1 - 17 10 14 1 - 18 10 30 1 - 19 10 31 1 - 20 11 12 1 - 21 11 32 1 - 22 11 33 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 34 1 - 28 16 17 2 - 29 16 35 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 38 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 39 1 - 43 25 40 1 - 44 25 41 1 - 45 25 42 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/32/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/32/vacuum_sybyl.mol2 deleted file mode 100644 index 0630f5c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/32/vacuum_sybyl.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -LIG -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.377 12.365 -12.015 C.aa 1 LIG 0.003837 - 2 C2 -6.530 11.820 -10.736 C.ab 1 LIG -0.228269 - 3 C3 -7.723 10.576 -13.028 C.ad 1 LIG -0.205299 - 4 C4 -6.985 11.773 -13.130 C.ae 1 LIG -0.192695 - 5 C5 -7.818 10.012 -11.753 C.af 1 LIG 0.071482 - 6 C6 -7.252 10.620 -10.610 C.ah 1 LIG 0.054942 - 7 C7 -7.610 9.744 -9.512 C.ai 1 LIG 0.102728 - 8 N1 -8.278 8.725 -9.978 N.aj 1 LIG -0.418147 - 9 N2 -8.413 8.857 -11.298 N.ak 1 LIG -0.023914 - 10 C8 -7.334 9.893 -8.029 C.an 1 LIG 0.035569 - 11 N3 -4.417 13.675 -11.488 N.ao 1 LIG -0.927087 - 12 C9 -5.553 13.628 -12.192 C.ap 1 LIG 0.751469 - 13 O1 -5.923 14.518 -12.941 O.aq 1 LIG -0.626046 - 14 C10 -5.964 10.485 -7.736 C.av 1 LIG 0.094333 - 15 C11 -4.812 9.764 -8.054 C.aw 1 LIG -0.193075 - 16 C12 -3.550 10.313 -7.806 C.ax 1 LIG -0.194468 - 17 C13 -3.441 11.587 -7.236 C.ay 1 LIG 0.106494 - 18 C14 -4.593 12.302 -6.917 C.az 1 LIG -0.194468 - 19 C15 -5.851 11.751 -7.162 C.bb 1 LIG -0.193075 - 20 C16 -2.097 12.176 -6.967 C.bc 1 LIG 0.035606 - 21 C17 -1.770 13.422 -6.432 C.bd 1 LIG -0.192798 - 22 N4 -0.428 13.486 -6.385 N.bf 1 LIG 0.226056 - 23 N5 0.173 12.404 -6.829 N.bg 1 LIG -0.439560 - 24 C18 -0.802 11.597 -7.202 C.bh 1 LIG -0.016281 - 25 C19 0.391 14.595 -5.903 C.bj 1 LIG -0.203669 - 26 H1 -6.097 12.291 -9.870 H.bk 1 LIG 0.165667 - 27 H2 -8.179 10.121 -13.897 H.bl 1 LIG 0.139596 - 28 H3 -6.880 12.220 -14.101 H.bm 1 LIG 0.143159 - 29 H4 -8.907 8.153 -11.839 H.bn 1 LIG 0.284325 - 30 H5 -8.104 10.539 -7.595 H.bo 1 LIG 0.036994 - 31 H6 -7.444 8.926 -7.526 H.bp 1 LIG 0.036994 - 32 H7 -3.810 14.482 -11.558 H.bq 1 LIG 0.404143 - 33 H8 -4.120 12.886 -10.933 H.bs 1 LIG 0.404143 - 34 H9 -4.886 8.781 -8.496 H.bt 1 LIG 0.136125 - 35 H10 -2.667 9.747 -8.050 H.bu 1 LIG 0.136279 - 36 H11 -4.517 13.289 -6.478 H.bv 1 LIG 0.136279 - 37 H12 -6.736 12.318 -6.910 H.bw 1 LIG 0.136125 - 38 H13 -2.383 14.245 -6.092 H.bx 1 LIG 0.150266 - 39 H14 -0.606 10.633 -7.622 H.by 1 LIG 0.142312 - 40 H15 -0.243 15.417 -5.564 H.bz 1 LIG 0.104642 - 41 H16 1.030 14.949 -6.707 H.cb 1 LIG 0.104642 - 42 H17 1.011 14.257 -5.080 H.ci 1 LIG 0.104642 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 26 1 - 6 3 4 2 - 7 3 5 1 - 8 3 27 1 - 9 4 28 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 29 1 - 17 10 14 1 - 18 10 30 1 - 19 10 31 1 - 20 11 12 1 - 21 11 32 1 - 22 11 33 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 34 1 - 28 16 17 2 - 29 16 35 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 38 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 39 1 - 43 25 40 1 - 44 25 41 1 - 45 25 42 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/33/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/33/L1.frcmod deleted file mode 100644 index 883a073..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/L1.frcmod +++ /dev/null @@ -1,412 +0,0 @@ -Force Field parameters of QOHBWKYBTSWNGX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 291.200 1.434 -ao-bu 527.300 1.013 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 256.900 1.508 -bk-bm 256.900 1.508 -bk-cm 390.200 1.089 -bl-bm 256.900 1.508 -bl-cn 393.900 1.087 -bl-ct 393.900 1.087 -bm-cw 393.900 1.087 -bm-da 393.900 1.087 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 82.100 119.020 -ao-bk-bm 82.100 119.020 -ao-bk-cm 61.100 114.260 -ap-ao-bk 65.600 122.150 -ap-ao-bu 48.700 117.550 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bu 46.800 118.440 -bk-bl-bm 90.200 60.000 -bk-bl-cn 46.100 117.690 -bk-bl-ct 46.100 117.690 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-ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bm-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bm-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bk-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 0.62100 0.01000 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/33/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/33/L1.mol2 deleted file mode 100644 index 8d42d22..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/L1.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -L1 -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.392 12.377 -12.016 aa 1 L1 0.002488 - 2 C2 -6.534 11.820 -10.732 ab 1 L1 -0.227772 - 3 C3 -7.727 10.579 -13.032 ad 1 L1 -0.205127 - 4 C4 -7.008 11.777 -13.118 ae 1 L1 -0.193525 - 5 C5 -7.829 10.012 -11.755 af 1 L1 0.071316 - 6 C6 -7.253 10.630 -10.598 ah 1 L1 0.054910 - 7 C7 -7.613 9.750 -9.511 ai 1 L1 0.102658 - 8 N1 -8.280 8.734 -9.985 aj 1 L1 -0.418262 - 9 N2 -8.415 8.860 -11.299 ak 1 L1 -0.024035 - 10 C8 -7.337 9.890 -8.024 an 1 L1 0.035525 - 11 N3 -4.358 13.589 -11.545 ao 1 L1 -0.490978 - 12 C9 -5.533 13.603 -12.213 ap 1 L1 0.702498 - 13 O1 -5.879 14.509 -12.973 aq 1 L1 -0.624220 - 14 C10 -5.962 10.482 -7.735 av 1 L1 0.094409 - 15 C11 -5.853 11.757 -7.164 aw 1 L1 -0.193441 - 16 C12 -4.592 12.305 -6.919 ax 1 L1 -0.194583 - 17 C13 -3.439 11.582 -7.241 ay 1 L1 0.106332 - 18 C14 -3.558 10.313 -7.804 az 1 L1 -0.194583 - 19 C15 -4.813 9.764 -8.052 bb 1 L1 -0.193441 - 20 C16 -2.092 12.164 -6.983 bc 1 L1 0.035575 - 21 C17 -1.736 13.429 -6.505 bd 1 L1 -0.192721 - 22 N4 -0.402 13.455 -6.444 bf 1 L1 0.225838 - 23 N5 0.185 12.350 -6.816 bg 1 L1 -0.439428 - 24 C18 -0.808 11.546 -7.172 bh 1 L1 -0.016233 - 25 C19 0.435 14.569 -6.013 bj 1 L1 -0.203600 - 26 C20 -3.317 14.586 -11.775 bk 1 L1 -0.044553 - 27 C21 -1.892 14.051 -11.736 bl 1 L1 -0.209904 - 28 C22 -2.393 14.958 -10.645 bm 1 L1 -0.209904 - 29 H1 -6.076 12.298 -9.871 bn 1 L1 0.165820 - 30 H2 -8.170 10.109 -13.904 bo 1 L1 0.139112 - 31 H3 -6.873 12.229 -14.094 bp 1 L1 0.141526 - 32 H4 -8.908 8.155 -11.836 bq 1 L1 0.284192 - 33 H5 -8.100 10.539 -7.595 bs 1 L1 0.036441 - 34 H6 -7.439 8.922 -7.521 bt 1 L1 0.036441 - 35 H7 -4.127 12.791 -10.960 bu 1 L1 0.290568 - 36 H8 -6.739 12.317 -6.915 bv 1 L1 0.136498 - 37 H9 -4.510 13.288 -6.479 bw 1 L1 0.136320 - 38 H10 -2.666 9.746 -8.048 bx 1 L1 0.136320 - 39 H11 -4.894 8.780 -8.495 by 1 L1 0.136498 - 40 H12 -2.325 14.279 -6.216 bz 1 L1 0.150143 - 41 H13 -0.615 10.546 -7.537 cb 1 L1 0.142446 - 42 H14 -0.173 15.425 -5.727 ci 1 L1 0.104614 - 43 H15 1.103 14.864 -6.823 cj 1 L1 0.104614 - 44 H16 1.043 14.263 -5.162 ck 1 L1 0.104614 - 45 H17 -3.508 15.340 -12.555 cm 1 L1 0.129038 - 46 H18 -1.137 14.423 -12.428 cn 1 L1 0.117389 - 47 H19 -1.709 13.005 -11.493 ct 1 L1 0.117389 - 48 H20 -2.585 14.547 -9.658 cw 1 L1 0.117389 - 49 H21 -1.986 15.962 -10.632 da 1 L1 0.117389 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 26 1 - 22 11 35 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 28 1 - 48 26 45 1 - 49 27 28 1 - 50 27 46 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/33/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/33/L2.frcmod deleted file mode 100644 index 883a073..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/L2.frcmod +++ /dev/null @@ -1,412 +0,0 @@ -Force Field parameters of QOHBWKYBTSWNGX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 291.200 1.434 -ao-bu 527.300 1.013 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 256.900 1.508 -bk-bm 256.900 1.508 -bk-cm 390.200 1.089 -bl-bm 256.900 1.508 -bl-cn 393.900 1.087 -bl-ct 393.900 1.087 -bm-cw 393.900 1.087 -bm-da 393.900 1.087 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 82.100 119.020 -ao-bk-bm 82.100 119.020 -ao-bk-cm 61.100 114.260 -ap-ao-bk 65.600 122.150 -ap-ao-bu 48.700 117.550 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bu 46.800 118.440 -bk-bl-bm 90.200 60.000 -bk-bl-cn 46.100 117.690 -bk-bl-ct 46.100 117.690 -bk-bm-bl 90.200 60.000 -bk-bm-cw 46.100 117.690 -bk-bm-da 46.100 117.690 -bl-bk-bm 90.200 60.000 -bl-bk-cm 45.900 118.690 -bl-bm-cw 46.100 117.690 -bl-bm-da 46.100 117.690 -bm-bk-cm 45.900 118.690 -bm-bl-cn 46.100 117.690 -bm-bl-ct 46.100 117.690 -bs-an-bt 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cn-bl-ct 38.100 114.430 -cw-bm-da 38.100 114.430 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bu 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bm-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bm-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bm-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bk-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 0.62100 0.01000 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/33/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/33/L2.mol2 deleted file mode 100644 index 50ba4a9..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/L2.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -L2 -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.392 12.377 -12.016 aa 1 L2 0.002488 - 2 C2 -6.534 11.820 -10.732 ab 1 L2 -0.227772 - 3 C3 -7.727 10.579 -13.032 ad 1 L2 -0.205127 - 4 C4 -7.008 11.777 -13.118 ae 1 L2 -0.193525 - 5 C5 -7.829 10.012 -11.755 af 1 L2 0.071316 - 6 C6 -7.253 10.630 -10.598 ah 1 L2 0.054910 - 7 C7 -7.613 9.750 -9.511 ai 1 L2 0.102658 - 8 N1 -8.280 8.734 -9.985 aj 1 L2 -0.418262 - 9 N2 -8.415 8.860 -11.299 ak 1 L2 -0.024035 - 10 C8 -7.337 9.890 -8.024 an 1 L2 0.035525 - 11 N3 -4.358 13.589 -11.545 ao 1 L2 -0.490978 - 12 C9 -5.533 13.603 -12.213 ap 1 L2 0.702498 - 13 O1 -5.879 14.509 -12.973 aq 1 L2 -0.624220 - 14 C10 -5.962 10.482 -7.735 av 1 L2 0.094409 - 15 C11 -5.853 11.757 -7.164 aw 1 L2 -0.193441 - 16 C12 -4.592 12.305 -6.919 ax 1 L2 -0.194583 - 17 C13 -3.439 11.582 -7.241 ay 1 L2 0.106332 - 18 C14 -3.558 10.313 -7.804 az 1 L2 -0.194583 - 19 C15 -4.813 9.764 -8.052 bb 1 L2 -0.193441 - 20 C16 -2.092 12.164 -6.983 bc 1 L2 0.035575 - 21 C17 -1.736 13.429 -6.505 bd 1 L2 -0.192721 - 22 N4 -0.402 13.455 -6.444 bf 1 L2 0.225838 - 23 N5 0.185 12.350 -6.816 bg 1 L2 -0.439428 - 24 C18 -0.808 11.546 -7.172 bh 1 L2 -0.016233 - 25 C19 0.435 14.569 -6.013 bj 1 L2 -0.203600 - 26 C20 -3.317 14.586 -11.775 bk 1 L2 -0.044553 - 27 C21 -1.892 14.051 -11.736 bl 1 L2 -0.209904 - 28 C22 -2.393 14.958 -10.645 bm 1 L2 -0.209904 - 29 H1 -6.076 12.298 -9.871 bn 1 L2 0.165820 - 30 H2 -8.170 10.109 -13.904 bo 1 L2 0.139112 - 31 H3 -6.873 12.229 -14.094 bp 1 L2 0.141526 - 32 H4 -8.908 8.155 -11.836 bq 1 L2 0.284192 - 33 H5 -8.100 10.539 -7.595 bs 1 L2 0.036441 - 34 H6 -7.439 8.922 -7.521 bt 1 L2 0.036441 - 35 H7 -4.127 12.791 -10.960 bu 1 L2 0.290568 - 36 H8 -6.739 12.317 -6.915 bv 1 L2 0.136498 - 37 H9 -4.510 13.288 -6.479 bw 1 L2 0.136320 - 38 H10 -2.666 9.746 -8.048 bx 1 L2 0.136320 - 39 H11 -4.894 8.780 -8.495 by 1 L2 0.136498 - 40 H12 -2.325 14.279 -6.216 bz 1 L2 0.150143 - 41 H13 -0.615 10.546 -7.537 cb 1 L2 0.142446 - 42 H14 -0.173 15.425 -5.727 ci 1 L2 0.104614 - 43 H15 1.103 14.864 -6.823 cj 1 L2 0.104614 - 44 H16 1.043 14.263 -5.162 ck 1 L2 0.104614 - 45 H17 -3.508 15.340 -12.555 cm 1 L2 0.129038 - 46 H18 -1.137 14.423 -12.428 cn 1 L2 0.117389 - 47 H19 -1.709 13.005 -11.493 ct 1 L2 0.117389 - 48 H20 -2.585 14.547 -9.658 cw 1 L2 0.117389 - 49 H21 -1.986 15.962 -10.632 da 1 L2 0.117389 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 26 1 - 22 11 35 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 28 1 - 48 26 45 1 - 49 27 28 1 - 50 27 46 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/33/leaprc_header b/atm/cdk8/002_ffengine/forcefield/33/leaprc_header deleted file mode 100644 index a4a269a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/leaprc_header +++ /dev/null @@ -1,52 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/33/ligand.ac b/atm/cdk8/002_ffengine/forcefield/33/ligand.ac deleted file mode 100644 index 351384b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/ligand.ac +++ /dev/null @@ -1,104 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O1 -ATOM 1 C1 MOL 1 -6.392 12.377 -12.016 0.000000 ca -ATOM 2 C2 MOL 1 -6.534 11.820 -10.732 0.000000 ca -ATOM 3 C3 MOL 1 -7.727 10.579 -13.032 0.000000 ca -ATOM 4 C4 MOL 1 -7.008 11.777 -13.118 0.000000 ca -ATOM 5 C5 MOL 1 -7.829 10.012 -11.755 0.000000 ca -ATOM 6 C6 MOL 1 -7.253 10.630 -10.598 0.000000 ca -ATOM 7 C7 MOL 1 -7.613 9.750 -9.511 0.000000 cc -ATOM 8 N1 MOL 1 -8.280 8.734 -9.985 0.000000 nd -ATOM 9 N2 MOL 1 -8.415 8.860 -11.299 0.000000 na -ATOM 10 C8 MOL 1 -7.337 9.890 -8.024 0.000000 c3 -ATOM 11 N3 MOL 1 -4.358 13.589 -11.545 0.000000 ns -ATOM 12 C9 MOL 1 -5.533 13.603 -12.213 0.000000 c -ATOM 13 O1 MOL 1 -5.879 14.509 -12.973 0.000000 o -ATOM 14 C10 MOL 1 -5.962 10.482 -7.735 0.000000 ca -ATOM 15 C11 MOL 1 -5.853 11.757 -7.164 0.000000 ca -ATOM 16 C12 MOL 1 -4.592 12.305 -6.919 0.000000 ca -ATOM 17 C13 MOL 1 -3.439 11.582 -7.241 0.000000 ca -ATOM 18 C14 MOL 1 -3.558 10.313 -7.804 0.000000 ca -ATOM 19 C15 MOL 1 -4.813 9.764 -8.052 0.000000 ca -ATOM 20 C16 MOL 1 -2.092 12.164 -6.983 0.000000 cc -ATOM 21 C17 MOL 1 -1.736 13.429 -6.505 0.000000 cd -ATOM 22 N4 MOL 1 -0.402 13.455 -6.444 0.000000 na -ATOM 23 N5 MOL 1 0.185 12.350 -6.816 0.000000 nd -ATOM 24 C18 MOL 1 -0.808 11.546 -7.172 0.000000 cc -ATOM 25 C19 MOL 1 0.435 14.569 -6.013 0.000000 c3 -ATOM 26 C20 MOL 1 -3.317 14.586 -11.775 0.000000 cx -ATOM 27 C21 MOL 1 -1.892 14.051 -11.736 0.000000 cx -ATOM 28 C22 MOL 1 -2.393 14.958 -10.645 0.000000 cx -ATOM 29 H1 MOL 1 -6.076 12.298 -9.871 0.000000 ha -ATOM 30 H2 MOL 1 -8.170 10.109 -13.904 0.000000 ha -ATOM 31 H3 MOL 1 -6.873 12.229 -14.094 0.000000 ha -ATOM 32 H4 MOL 1 -8.908 8.155 -11.836 0.000000 hn -ATOM 33 H5 MOL 1 -8.100 10.539 -7.595 0.000000 hc -ATOM 34 H6 MOL 1 -7.439 8.922 -7.521 0.000000 hc -ATOM 35 H7 MOL 1 -4.127 12.791 -10.960 0.000000 hn -ATOM 36 H8 MOL 1 -6.739 12.317 -6.915 0.000000 ha -ATOM 37 H9 MOL 1 -4.510 13.288 -6.479 0.000000 ha -ATOM 38 H10 MOL 1 -2.666 9.746 -8.048 0.000000 ha -ATOM 39 H11 MOL 1 -4.894 8.780 -8.495 0.000000 ha -ATOM 40 H12 MOL 1 -2.325 14.279 -6.216 0.000000 h4 -ATOM 41 H13 MOL 1 -0.615 10.546 -7.537 0.000000 h4 -ATOM 42 H14 MOL 1 -0.173 15.425 -5.727 0.000000 h1 -ATOM 43 H15 MOL 1 1.103 14.864 -6.823 0.000000 h1 -ATOM 44 H16 MOL 1 1.043 14.263 -5.162 0.000000 h1 -ATOM 45 H17 MOL 1 -3.508 15.340 -12.555 0.000000 h1 -ATOM 46 H18 MOL 1 -1.137 14.423 -12.428 0.000000 hc -ATOM 47 H19 MOL 1 -1.709 13.005 -11.493 0.000000 hc -ATOM 48 H20 MOL 1 -2.585 14.547 -9.658 0.000000 hc -ATOM 49 H21 MOL 1 -1.986 15.962 -10.632 0.000000 hc -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 29 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 30 1 C3 H2 -BOND 9 4 31 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 32 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 33 1 C8 H5 -BOND 19 10 34 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 35 1 N3 H7 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 36 1 C11 H8 -BOND 28 16 17 7 C12 C13 -BOND 29 16 37 1 C12 H9 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 38 1 C14 H10 -BOND 34 19 39 1 C15 H11 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 40 1 C17 H12 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 41 1 C18 H13 -BOND 43 25 42 1 C19 H14 -BOND 44 25 43 1 C19 H15 -BOND 45 25 44 1 C19 H16 -BOND 46 26 27 1 C20 C21 -BOND 47 26 28 1 C20 C22 -BOND 48 26 45 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 46 1 C21 H18 -BOND 51 27 47 1 C21 H19 -BOND 52 28 48 1 C22 H20 -BOND 53 28 49 1 C22 H21 diff --git a/atm/cdk8/002_ffengine/forcefield/33/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/33/ligand.stxff deleted file mode 100644 index 4aaf13b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/ligand.stxff +++ /dev/null @@ -1,175 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cx LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm cx ns harmonic 1.434 291.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm cx cx harmonic 1.508 256.90 gaff nan nan -bondterm cx h1 harmonic 1.089 390.20 gaff nan nan -bondterm cx hc harmonic 1.087 393.90 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm cx cx ns harmonic 119.020 82.100 gaff nan nan -angleterm h1 cx ns harmonic 114.260 61.100 gaff nan nan -angleterm c ns cx harmonic 122.150 65.600 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm cx ns hn harmonic 118.440 46.800 gaff nan nan -angleterm cx cx cx harmonic 60.000 90.200 gaff nan nan -angleterm cx cx hc harmonic 117.690 46.100 gaff nan nan -angleterm cx cx h1 harmonic 118.690 45.900 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc cx hc harmonic 114.430 38.100 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cx cx cx ns amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc cx cx ns amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cx cx ns c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cx ns c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns cx amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns cx amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cx cx cx cx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cx cx cx hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cx cx ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cx ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cx cx cx h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cx cx hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc cx cx hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c cx ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/33/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/33/vacuum.frcmod deleted file mode 100644 index 883a073..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/vacuum.frcmod +++ /dev/null @@ -1,412 +0,0 @@ -Force Field parameters of QOHBWKYBTSWNGX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 291.200 1.434 -ao-bu 527.300 1.013 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 256.900 1.508 -bk-bm 256.900 1.508 -bk-cm 390.200 1.089 -bl-bm 256.900 1.508 -bl-cn 393.900 1.087 -bl-ct 393.900 1.087 -bm-cw 393.900 1.087 -bm-da 393.900 1.087 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 82.100 119.020 -ao-bk-bm 82.100 119.020 -ao-bk-cm 61.100 114.260 -ap-ao-bk 65.600 122.150 -ap-ao-bu 48.700 117.550 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bu 46.800 118.440 -bk-bl-bm 90.200 60.000 -bk-bl-cn 46.100 117.690 -bk-bl-ct 46.100 117.690 -bk-bm-bl 90.200 60.000 -bk-bm-cw 46.100 117.690 -bk-bm-da 46.100 117.690 -bl-bk-bm 90.200 60.000 -bl-bk-cm 45.900 118.690 -bl-bm-cw 46.100 117.690 -bl-bm-da 46.100 117.690 -bm-bk-cm 45.900 118.690 -bm-bl-cn 46.100 117.690 -bm-bl-ct 46.100 117.690 -bs-an-bt 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cn-bl-ct 38.100 114.430 -cw-bm-da 38.100 114.430 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bu 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bm-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bm-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bm-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bk-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 0.62100 0.01000 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/33/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/33/vacuum.mol2 deleted file mode 100644 index cd87399..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/vacuum.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.392 12.377 -12.016 aa 1 LIG 0.002488 - 2 C2 -6.534 11.820 -10.732 ab 1 LIG -0.227772 - 3 C3 -7.727 10.579 -13.032 ad 1 LIG -0.205127 - 4 C4 -7.008 11.777 -13.118 ae 1 LIG -0.193525 - 5 C5 -7.829 10.012 -11.755 af 1 LIG 0.071316 - 6 C6 -7.253 10.630 -10.598 ah 1 LIG 0.054910 - 7 C7 -7.613 9.750 -9.511 ai 1 LIG 0.102658 - 8 N1 -8.280 8.734 -9.985 aj 1 LIG -0.418262 - 9 N2 -8.415 8.860 -11.299 ak 1 LIG -0.024035 - 10 C8 -7.337 9.890 -8.024 an 1 LIG 0.035525 - 11 N3 -4.358 13.589 -11.545 ao 1 LIG -0.490978 - 12 C9 -5.533 13.603 -12.213 ap 1 LIG 0.702498 - 13 O1 -5.879 14.509 -12.973 aq 1 LIG -0.624220 - 14 C10 -5.962 10.482 -7.735 av 1 LIG 0.094409 - 15 C11 -5.853 11.757 -7.164 aw 1 LIG -0.193441 - 16 C12 -4.592 12.305 -6.919 ax 1 LIG -0.194583 - 17 C13 -3.439 11.582 -7.241 ay 1 LIG 0.106332 - 18 C14 -3.558 10.313 -7.804 az 1 LIG -0.194583 - 19 C15 -4.813 9.764 -8.052 bb 1 LIG -0.193441 - 20 C16 -2.092 12.164 -6.983 bc 1 LIG 0.035575 - 21 C17 -1.736 13.429 -6.505 bd 1 LIG -0.192721 - 22 N4 -0.402 13.455 -6.444 bf 1 LIG 0.225838 - 23 N5 0.185 12.350 -6.816 bg 1 LIG -0.439428 - 24 C18 -0.808 11.546 -7.172 bh 1 LIG -0.016233 - 25 C19 0.435 14.569 -6.013 bj 1 LIG -0.203600 - 26 C20 -3.317 14.586 -11.775 bk 1 LIG -0.044553 - 27 C21 -1.892 14.051 -11.736 bl 1 LIG -0.209904 - 28 C22 -2.393 14.958 -10.645 bm 1 LIG -0.209904 - 29 H1 -6.076 12.298 -9.871 bn 1 LIG 0.165820 - 30 H2 -8.170 10.109 -13.904 bo 1 LIG 0.139112 - 31 H3 -6.873 12.229 -14.094 bp 1 LIG 0.141526 - 32 H4 -8.908 8.155 -11.836 bq 1 LIG 0.284192 - 33 H5 -8.100 10.539 -7.595 bs 1 LIG 0.036441 - 34 H6 -7.439 8.922 -7.521 bt 1 LIG 0.036441 - 35 H7 -4.127 12.791 -10.960 bu 1 LIG 0.290568 - 36 H8 -6.739 12.317 -6.915 bv 1 LIG 0.136498 - 37 H9 -4.510 13.288 -6.479 bw 1 LIG 0.136320 - 38 H10 -2.666 9.746 -8.048 bx 1 LIG 0.136320 - 39 H11 -4.894 8.780 -8.495 by 1 LIG 0.136498 - 40 H12 -2.325 14.279 -6.216 bz 1 LIG 0.150143 - 41 H13 -0.615 10.546 -7.537 cb 1 LIG 0.142446 - 42 H14 -0.173 15.425 -5.727 ci 1 LIG 0.104614 - 43 H15 1.103 14.864 -6.823 cj 1 LIG 0.104614 - 44 H16 1.043 14.263 -5.162 ck 1 LIG 0.104614 - 45 H17 -3.508 15.340 -12.555 cm 1 LIG 0.129038 - 46 H18 -1.137 14.423 -12.428 cn 1 LIG 0.117389 - 47 H19 -1.709 13.005 -11.493 ct 1 LIG 0.117389 - 48 H20 -2.585 14.547 -9.658 cw 1 LIG 0.117389 - 49 H21 -1.986 15.962 -10.632 da 1 LIG 0.117389 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 26 1 - 22 11 35 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 28 1 - 48 26 45 1 - 49 27 28 1 - 50 27 46 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/33/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/33/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/33/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/33/vacuum_gaff.frcmod deleted file mode 100644 index 883a073..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/vacuum_gaff.frcmod +++ /dev/null @@ -1,412 +0,0 @@ -Force Field parameters of QOHBWKYBTSWNGX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 291.200 1.434 -ao-bu 527.300 1.013 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 256.900 1.508 -bk-bm 256.900 1.508 -bk-cm 390.200 1.089 -bl-bm 256.900 1.508 -bl-cn 393.900 1.087 -bl-ct 393.900 1.087 -bm-cw 393.900 1.087 -bm-da 393.900 1.087 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 82.100 119.020 -ao-bk-bm 82.100 119.020 -ao-bk-cm 61.100 114.260 -ap-ao-bk 65.600 122.150 -ap-ao-bu 48.700 117.550 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bu 46.800 118.440 -bk-bl-bm 90.200 60.000 -bk-bl-cn 46.100 117.690 -bk-bl-ct 46.100 117.690 -bk-bm-bl 90.200 60.000 -bk-bm-cw 46.100 117.690 -bk-bm-da 46.100 117.690 -bl-bk-bm 90.200 60.000 -bl-bk-cm 45.900 118.690 -bl-bm-cw 46.100 117.690 -bl-bm-da 46.100 117.690 -bm-bk-cm 45.900 118.690 -bm-bl-cn 46.100 117.690 -bm-bl-ct 46.100 117.690 -bs-an-bt 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cn-bl-ct 38.100 114.430 -cw-bm-da 38.100 114.430 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bu 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bm-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bm-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bm-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bk-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.83522 0.11740 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 0.62100 0.01000 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/33/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/33/vacuum_stxat.mol2 deleted file mode 100644 index 81e9da1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/vacuum_stxat.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.392 12.377 -12.016 ca 1 LIG 0.002488 - 2 C2 -6.534 11.820 -10.732 ca 1 LIG -0.227772 - 3 C3 -7.727 10.579 -13.032 ca 1 LIG -0.205127 - 4 C4 -7.008 11.777 -13.118 ca 1 LIG -0.193525 - 5 C5 -7.829 10.012 -11.755 ca 1 LIG 0.071316 - 6 C6 -7.253 10.630 -10.598 ca 1 LIG 0.054910 - 7 C7 -7.613 9.750 -9.511 cc 1 LIG 0.102658 - 8 N1 -8.280 8.734 -9.985 nd 1 LIG -0.418262 - 9 N2 -8.415 8.860 -11.299 na 1 LIG -0.024035 - 10 C8 -7.337 9.890 -8.024 c3 1 LIG 0.035525 - 11 N3 -4.358 13.589 -11.545 ns 1 LIG -0.490978 - 12 C9 -5.533 13.603 -12.213 c 1 LIG 0.702498 - 13 O1 -5.879 14.509 -12.973 o 1 LIG -0.624220 - 14 C10 -5.962 10.482 -7.735 ca 1 LIG 0.094409 - 15 C11 -5.853 11.757 -7.164 ca 1 LIG -0.193441 - 16 C12 -4.592 12.305 -6.919 ca 1 LIG -0.194583 - 17 C13 -3.439 11.582 -7.241 ca 1 LIG 0.106332 - 18 C14 -3.558 10.313 -7.804 ca 1 LIG -0.194583 - 19 C15 -4.813 9.764 -8.052 ca 1 LIG -0.193441 - 20 C16 -2.092 12.164 -6.983 cc 1 LIG 0.035575 - 21 C17 -1.736 13.429 -6.505 cd 1 LIG -0.192721 - 22 N4 -0.402 13.455 -6.444 na 1 LIG 0.225838 - 23 N5 0.185 12.350 -6.816 nd 1 LIG -0.439428 - 24 C18 -0.808 11.546 -7.172 cc 1 LIG -0.016233 - 25 C19 0.435 14.569 -6.013 c3 1 LIG -0.203600 - 26 C20 -3.317 14.586 -11.775 cx 1 LIG -0.044553 - 27 C21 -1.892 14.051 -11.736 cx 1 LIG -0.209904 - 28 C22 -2.393 14.958 -10.645 cx 1 LIG -0.209904 - 29 H1 -6.076 12.298 -9.871 ha 1 LIG 0.165820 - 30 H2 -8.170 10.109 -13.904 ha 1 LIG 0.139112 - 31 H3 -6.873 12.229 -14.094 ha 1 LIG 0.141526 - 32 H4 -8.908 8.155 -11.836 hn 1 LIG 0.284192 - 33 H5 -8.100 10.539 -7.595 hc 1 LIG 0.036441 - 34 H6 -7.439 8.922 -7.521 hc 1 LIG 0.036441 - 35 H7 -4.127 12.791 -10.960 hn 1 LIG 0.290568 - 36 H8 -6.739 12.317 -6.915 ha 1 LIG 0.136498 - 37 H9 -4.510 13.288 -6.479 ha 1 LIG 0.136320 - 38 H10 -2.666 9.746 -8.048 ha 1 LIG 0.136320 - 39 H11 -4.894 8.780 -8.495 ha 1 LIG 0.136498 - 40 H12 -2.325 14.279 -6.216 h4 1 LIG 0.150143 - 41 H13 -0.615 10.546 -7.537 h4 1 LIG 0.142446 - 42 H14 -0.173 15.425 -5.727 h1 1 LIG 0.104614 - 43 H15 1.103 14.864 -6.823 h1 1 LIG 0.104614 - 44 H16 1.043 14.263 -5.162 h1 1 LIG 0.104614 - 45 H17 -3.508 15.340 -12.555 h1 1 LIG 0.129038 - 46 H18 -1.137 14.423 -12.428 hc 1 LIG 0.117389 - 47 H19 -1.709 13.005 -11.493 hc 1 LIG 0.117389 - 48 H20 -2.585 14.547 -9.658 hc 1 LIG 0.117389 - 49 H21 -1.986 15.962 -10.632 hc 1 LIG 0.117389 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 26 1 - 22 11 35 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 28 1 - 48 26 45 1 - 49 27 28 1 - 50 27 46 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/33/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/33/vacuum_sybyl.mol2 deleted file mode 100644 index e659d19..0000000 --- a/atm/cdk8/002_ffengine/forcefield/33/vacuum_sybyl.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.392 12.377 -12.016 C.aa 1 LIG 0.002488 - 2 C2 -6.534 11.820 -10.732 C.ab 1 LIG -0.227772 - 3 C3 -7.727 10.579 -13.032 C.ad 1 LIG -0.205127 - 4 C4 -7.008 11.777 -13.118 C.ae 1 LIG -0.193525 - 5 C5 -7.829 10.012 -11.755 C.af 1 LIG 0.071316 - 6 C6 -7.253 10.630 -10.598 C.ah 1 LIG 0.054910 - 7 C7 -7.613 9.750 -9.511 C.ai 1 LIG 0.102658 - 8 N1 -8.280 8.734 -9.985 N.aj 1 LIG -0.418262 - 9 N2 -8.415 8.860 -11.299 N.ak 1 LIG -0.024035 - 10 C8 -7.337 9.890 -8.024 C.an 1 LIG 0.035525 - 11 N3 -4.358 13.589 -11.545 N.ao 1 LIG -0.490978 - 12 C9 -5.533 13.603 -12.213 C.ap 1 LIG 0.702498 - 13 O1 -5.879 14.509 -12.973 O.aq 1 LIG -0.624220 - 14 C10 -5.962 10.482 -7.735 C.av 1 LIG 0.094409 - 15 C11 -5.853 11.757 -7.164 C.aw 1 LIG -0.193441 - 16 C12 -4.592 12.305 -6.919 C.ax 1 LIG -0.194583 - 17 C13 -3.439 11.582 -7.241 C.ay 1 LIG 0.106332 - 18 C14 -3.558 10.313 -7.804 C.az 1 LIG -0.194583 - 19 C15 -4.813 9.764 -8.052 C.bb 1 LIG -0.193441 - 20 C16 -2.092 12.164 -6.983 C.bc 1 LIG 0.035575 - 21 C17 -1.736 13.429 -6.505 C.bd 1 LIG -0.192721 - 22 N4 -0.402 13.455 -6.444 N.bf 1 LIG 0.225838 - 23 N5 0.185 12.350 -6.816 N.bg 1 LIG -0.439428 - 24 C18 -0.808 11.546 -7.172 C.bh 1 LIG -0.016233 - 25 C19 0.435 14.569 -6.013 C.bj 1 LIG -0.203600 - 26 C20 -3.317 14.586 -11.775 C.bk 1 LIG -0.044553 - 27 C21 -1.892 14.051 -11.736 C.bl 1 LIG -0.209904 - 28 C22 -2.393 14.958 -10.645 C.bm 1 LIG -0.209904 - 29 H1 -6.076 12.298 -9.871 H.bn 1 LIG 0.165820 - 30 H2 -8.170 10.109 -13.904 H.bo 1 LIG 0.139112 - 31 H3 -6.873 12.229 -14.094 H.bp 1 LIG 0.141526 - 32 H4 -8.908 8.155 -11.836 H.bq 1 LIG 0.284192 - 33 H5 -8.100 10.539 -7.595 H.bs 1 LIG 0.036441 - 34 H6 -7.439 8.922 -7.521 H.bt 1 LIG 0.036441 - 35 H7 -4.127 12.791 -10.960 H.bu 1 LIG 0.290568 - 36 H8 -6.739 12.317 -6.915 H.bv 1 LIG 0.136498 - 37 H9 -4.510 13.288 -6.479 H.bw 1 LIG 0.136320 - 38 H10 -2.666 9.746 -8.048 H.bx 1 LIG 0.136320 - 39 H11 -4.894 8.780 -8.495 H.by 1 LIG 0.136498 - 40 H12 -2.325 14.279 -6.216 H.bz 1 LIG 0.150143 - 41 H13 -0.615 10.546 -7.537 H.cb 1 LIG 0.142446 - 42 H14 -0.173 15.425 -5.727 H.ci 1 LIG 0.104614 - 43 H15 1.103 14.864 -6.823 H.cj 1 LIG 0.104614 - 44 H16 1.043 14.263 -5.162 H.ck 1 LIG 0.104614 - 45 H17 -3.508 15.340 -12.555 H.cm 1 LIG 0.129038 - 46 H18 -1.137 14.423 -12.428 H.cn 1 LIG 0.117389 - 47 H19 -1.709 13.005 -11.493 H.ct 1 LIG 0.117389 - 48 H20 -2.585 14.547 -9.658 H.cw 1 LIG 0.117389 - 49 H21 -1.986 15.962 -10.632 H.da 1 LIG 0.117389 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 26 1 - 22 11 35 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 28 1 - 48 26 45 1 - 49 27 28 1 - 50 27 46 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/34/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/34/L1.frcmod deleted file mode 100644 index 30f6f50..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/L1.frcmod +++ /dev/null @@ -1,411 +0,0 @@ -Force Field parameters of APIRNJQTJSYXTA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 18.988 -bo 18.988 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 217.200 1.558 -bk-cn 379.300 1.095 -bk-ct 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 343.000 1.357 -bl-bo 343.000 1.357 -bm-cw 379.300 1.095 -bm-da 379.300 1.095 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cn 60.400 111.560 -ao-bk-ct 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-cw 60.400 111.560 -ao-bm-da 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 84.600 115.660 -bk-bl-bo 84.600 115.660 -bl-bk-cn 45.600 113.170 -bl-bk-ct 45.600 113.170 -bl-bm-cw 45.600 113.170 -bl-bm-da 45.600 113.170 -bm-bl-bn 84.600 115.660 -bm-bl-bo 84.600 115.660 -bn-bl-bo 120.200 108.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.700 109.440 -cw-bm-da 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.70288 0.08320 -bo 1.70288 0.08320 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/34/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/34/L1.mol2 deleted file mode 100644 index e51520e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/L1.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -L1 -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.402 12.346 -12.015 aa 1 L1 0.006849 - 2 C2 -6.582 11.778 -10.743 ab 1 L1 -0.240641 - 3 C3 -7.735 10.566 -13.040 ad 1 L1 -0.202666 - 4 C4 -6.997 11.755 -13.136 ae 1 L1 -0.177624 - 5 C5 -7.827 9.994 -11.763 af 1 L1 0.073302 - 6 C6 -7.268 10.602 -10.620 ah 1 L1 0.057055 - 7 C7 -7.623 9.736 -9.525 ai 1 L1 0.100687 - 8 N1 -8.274 8.714 -9.991 aj 1 L1 -0.415455 - 9 N2 -8.413 8.845 -11.304 ak 1 L1 -0.020063 - 10 C8 -7.341 9.893 -8.034 an 1 L1 0.034875 - 11 N3 -4.554 13.841 -11.338 ao 1 L1 -0.346045 - 12 C9 -5.601 13.649 -12.177 ap 1 L1 0.676206 - 13 O1 -5.920 14.481 -13.020 aq 1 L1 -0.599977 - 14 C10 -5.959 10.486 -7.738 av 1 L1 0.092704 - 15 C11 -4.808 9.764 -8.057 aw 1 L1 -0.195361 - 16 C12 -3.551 10.310 -7.807 ax 1 L1 -0.194606 - 17 C13 -3.441 11.584 -7.236 ay 1 L1 0.107125 - 18 C14 -4.591 12.301 -6.913 az 1 L1 -0.194606 - 19 C15 -5.847 11.754 -7.158 bb 1 L1 -0.195361 - 20 C16 -2.098 12.174 -6.969 bc 1 L1 0.034875 - 21 C17 -1.767 13.417 -6.437 bd 1 L1 -0.192690 - 22 N4 -0.427 13.477 -6.390 bf 1 L1 0.227795 - 23 N5 0.174 12.405 -6.825 bg 1 L1 -0.437794 - 24 C18 -0.804 11.594 -7.201 bh 1 L1 -0.016354 - 25 C19 0.395 14.587 -5.913 bj 1 L1 -0.204415 - 26 C20 -4.110 13.120 -10.156 bk 1 L1 -0.056134 - 27 C21 -3.155 14.261 -9.925 bl 1 L1 0.260243 - 28 C22 -3.769 15.045 -11.098 bm 1 L1 -0.056134 - 29 F1 -3.345 14.800 -8.726 bn 1 L1 -0.178644 - 30 F2 -1.881 13.929 -10.072 bo 1 L1 -0.178644 - 31 H1 -6.237 12.238 -9.883 bp 1 L1 0.148057 - 32 H2 -8.197 10.120 -13.901 bq 1 L1 0.147257 - 33 H3 -6.878 12.219 -14.108 bs 1 L1 0.170490 - 34 H4 -8.905 8.143 -11.837 bt 1 L1 0.288374 - 35 H5 -8.107 10.540 -7.598 bu 1 L1 0.033708 - 36 H6 -7.447 8.932 -7.533 bv 1 L1 0.033708 - 37 H7 -4.889 8.781 -8.502 bw 1 L1 0.136983 - 38 H8 -2.663 9.745 -8.057 bx 1 L1 0.138131 - 39 H9 -4.509 13.283 -6.474 by 1 L1 0.138131 - 40 H10 -6.731 12.315 -6.905 bz 1 L1 0.136983 - 41 H11 -2.372 14.243 -6.098 cb 1 L1 0.150682 - 42 H12 -0.608 10.615 -7.615 ci 1 L1 0.143121 - 43 H13 -0.229 15.413 -5.572 cj 1 L1 0.105678 - 44 H14 1.043 14.945 -6.717 ck 1 L1 0.105678 - 45 H15 1.024 14.253 -5.084 cm 1 L1 0.105678 - 46 H16 -3.714 12.107 -10.213 cn 1 L1 0.112208 - 47 H17 -4.921 13.261 -9.479 ct 1 L1 0.112208 - 48 H18 -4.537 15.757 -10.820 cw 1 L1 0.112208 - 49 H19 -3.055 15.423 -11.825 da 1 L1 0.112208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/34/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/34/L2.frcmod deleted file mode 100644 index 30f6f50..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/L2.frcmod +++ /dev/null @@ -1,411 +0,0 @@ -Force Field parameters of APIRNJQTJSYXTA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 18.988 -bo 18.988 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 217.200 1.558 -bk-cn 379.300 1.095 -bk-ct 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 343.000 1.357 -bl-bo 343.000 1.357 -bm-cw 379.300 1.095 -bm-da 379.300 1.095 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cn 60.400 111.560 -ao-bk-ct 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-cw 60.400 111.560 -ao-bm-da 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 84.600 115.660 -bk-bl-bo 84.600 115.660 -bl-bk-cn 45.600 113.170 -bl-bk-ct 45.600 113.170 -bl-bm-cw 45.600 113.170 -bl-bm-da 45.600 113.170 -bm-bl-bn 84.600 115.660 -bm-bl-bo 84.600 115.660 -bn-bl-bo 120.200 108.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.700 109.440 -cw-bm-da 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.70288 0.08320 -bo 1.70288 0.08320 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/34/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/34/L2.mol2 deleted file mode 100644 index bfe003e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/L2.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -L2 -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.402 12.346 -12.015 aa 1 L2 0.006849 - 2 C2 -6.582 11.778 -10.743 ab 1 L2 -0.240641 - 3 C3 -7.735 10.566 -13.040 ad 1 L2 -0.202666 - 4 C4 -6.997 11.755 -13.136 ae 1 L2 -0.177624 - 5 C5 -7.827 9.994 -11.763 af 1 L2 0.073302 - 6 C6 -7.268 10.602 -10.620 ah 1 L2 0.057055 - 7 C7 -7.623 9.736 -9.525 ai 1 L2 0.100687 - 8 N1 -8.274 8.714 -9.991 aj 1 L2 -0.415455 - 9 N2 -8.413 8.845 -11.304 ak 1 L2 -0.020063 - 10 C8 -7.341 9.893 -8.034 an 1 L2 0.034875 - 11 N3 -4.554 13.841 -11.338 ao 1 L2 -0.346045 - 12 C9 -5.601 13.649 -12.177 ap 1 L2 0.676206 - 13 O1 -5.920 14.481 -13.020 aq 1 L2 -0.599977 - 14 C10 -5.959 10.486 -7.738 av 1 L2 0.092704 - 15 C11 -4.808 9.764 -8.057 aw 1 L2 -0.195361 - 16 C12 -3.551 10.310 -7.807 ax 1 L2 -0.194606 - 17 C13 -3.441 11.584 -7.236 ay 1 L2 0.107125 - 18 C14 -4.591 12.301 -6.913 az 1 L2 -0.194606 - 19 C15 -5.847 11.754 -7.158 bb 1 L2 -0.195361 - 20 C16 -2.098 12.174 -6.969 bc 1 L2 0.034875 - 21 C17 -1.767 13.417 -6.437 bd 1 L2 -0.192690 - 22 N4 -0.427 13.477 -6.390 bf 1 L2 0.227795 - 23 N5 0.174 12.405 -6.825 bg 1 L2 -0.437794 - 24 C18 -0.804 11.594 -7.201 bh 1 L2 -0.016354 - 25 C19 0.395 14.587 -5.913 bj 1 L2 -0.204415 - 26 C20 -4.110 13.120 -10.156 bk 1 L2 -0.056134 - 27 C21 -3.155 14.261 -9.925 bl 1 L2 0.260243 - 28 C22 -3.769 15.045 -11.098 bm 1 L2 -0.056134 - 29 F1 -3.345 14.800 -8.726 bn 1 L2 -0.178644 - 30 F2 -1.881 13.929 -10.072 bo 1 L2 -0.178644 - 31 H1 -6.237 12.238 -9.883 bp 1 L2 0.148057 - 32 H2 -8.197 10.120 -13.901 bq 1 L2 0.147257 - 33 H3 -6.878 12.219 -14.108 bs 1 L2 0.170490 - 34 H4 -8.905 8.143 -11.837 bt 1 L2 0.288374 - 35 H5 -8.107 10.540 -7.598 bu 1 L2 0.033708 - 36 H6 -7.447 8.932 -7.533 bv 1 L2 0.033708 - 37 H7 -4.889 8.781 -8.502 bw 1 L2 0.136983 - 38 H8 -2.663 9.745 -8.057 bx 1 L2 0.138131 - 39 H9 -4.509 13.283 -6.474 by 1 L2 0.138131 - 40 H10 -6.731 12.315 -6.905 bz 1 L2 0.136983 - 41 H11 -2.372 14.243 -6.098 cb 1 L2 0.150682 - 42 H12 -0.608 10.615 -7.615 ci 1 L2 0.143121 - 43 H13 -0.229 15.413 -5.572 cj 1 L2 0.105678 - 44 H14 1.043 14.945 -6.717 ck 1 L2 0.105678 - 45 H15 1.024 14.253 -5.084 cm 1 L2 0.105678 - 46 H16 -3.714 12.107 -10.213 cn 1 L2 0.112208 - 47 H17 -4.921 13.261 -9.479 ct 1 L2 0.112208 - 48 H18 -4.537 15.757 -10.820 cw 1 L2 0.112208 - 49 H19 -3.055 15.423 -11.825 da 1 L2 0.112208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/34/leaprc_header b/atm/cdk8/002_ffengine/forcefield/34/leaprc_header deleted file mode 100644 index 5997ec8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/leaprc_header +++ /dev/null @@ -1,52 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "F" "sp3" } - { "bo" "F" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/34/ligand.ac b/atm/cdk8/002_ffengine/forcefield/34/ligand.ac deleted file mode 100644 index 5678930..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/ligand.ac +++ /dev/null @@ -1,104 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C22 N5 O1 F2 -ATOM 1 C1 MOL 1 -6.402 12.346 -12.015 0.000000 ca -ATOM 2 C2 MOL 1 -6.582 11.778 -10.743 0.000000 ca -ATOM 3 C3 MOL 1 -7.735 10.566 -13.040 0.000000 ca -ATOM 4 C4 MOL 1 -6.997 11.755 -13.136 0.000000 ca -ATOM 5 C5 MOL 1 -7.827 9.994 -11.763 0.000000 ca -ATOM 6 C6 MOL 1 -7.268 10.602 -10.620 0.000000 ca -ATOM 7 C7 MOL 1 -7.623 9.736 -9.525 0.000000 cc -ATOM 8 N1 MOL 1 -8.274 8.714 -9.991 0.000000 nd -ATOM 9 N2 MOL 1 -8.413 8.845 -11.304 0.000000 na -ATOM 10 C8 MOL 1 -7.341 9.893 -8.034 0.000000 c3 -ATOM 11 N3 MOL 1 -4.554 13.841 -11.338 0.000000 nj -ATOM 12 C9 MOL 1 -5.601 13.649 -12.177 0.000000 c -ATOM 13 O1 MOL 1 -5.920 14.481 -13.020 0.000000 o -ATOM 14 C10 MOL 1 -5.959 10.486 -7.738 0.000000 ca -ATOM 15 C11 MOL 1 -4.808 9.764 -8.057 0.000000 ca -ATOM 16 C12 MOL 1 -3.551 10.310 -7.807 0.000000 ca -ATOM 17 C13 MOL 1 -3.441 11.584 -7.236 0.000000 ca -ATOM 18 C14 MOL 1 -4.591 12.301 -6.913 0.000000 ca -ATOM 19 C15 MOL 1 -5.847 11.754 -7.158 0.000000 ca -ATOM 20 C16 MOL 1 -2.098 12.174 -6.969 0.000000 cc -ATOM 21 C17 MOL 1 -1.767 13.417 -6.437 0.000000 cd -ATOM 22 N4 MOL 1 -0.427 13.477 -6.390 0.000000 na -ATOM 23 N5 MOL 1 0.174 12.405 -6.825 0.000000 nd -ATOM 24 C18 MOL 1 -0.804 11.594 -7.201 0.000000 cc -ATOM 25 C19 MOL 1 0.395 14.587 -5.913 0.000000 c3 -ATOM 26 C20 MOL 1 -4.110 13.120 -10.156 0.000000 cy -ATOM 27 C21 MOL 1 -3.155 14.261 -9.925 0.000000 cy -ATOM 28 C22 MOL 1 -3.769 15.045 -11.098 0.000000 cy -ATOM 29 F1 MOL 1 -3.345 14.800 -8.726 0.000000 f -ATOM 30 F2 MOL 1 -1.881 13.929 -10.072 0.000000 f -ATOM 31 H1 MOL 1 -6.237 12.238 -9.883 0.000000 ha -ATOM 32 H2 MOL 1 -8.197 10.120 -13.901 0.000000 ha -ATOM 33 H3 MOL 1 -6.878 12.219 -14.108 0.000000 ha -ATOM 34 H4 MOL 1 -8.905 8.143 -11.837 0.000000 hn -ATOM 35 H5 MOL 1 -8.107 10.540 -7.598 0.000000 hc -ATOM 36 H6 MOL 1 -7.447 8.932 -7.533 0.000000 hc -ATOM 37 H7 MOL 1 -4.889 8.781 -8.502 0.000000 ha -ATOM 38 H8 MOL 1 -2.663 9.745 -8.057 0.000000 ha -ATOM 39 H9 MOL 1 -4.509 13.283 -6.474 0.000000 ha -ATOM 40 H10 MOL 1 -6.731 12.315 -6.905 0.000000 ha -ATOM 41 H11 MOL 1 -2.372 14.243 -6.098 0.000000 h4 -ATOM 42 H12 MOL 1 -0.608 10.615 -7.615 0.000000 h4 -ATOM 43 H13 MOL 1 -0.229 15.413 -5.572 0.000000 h1 -ATOM 44 H14 MOL 1 1.043 14.945 -6.717 0.000000 h1 -ATOM 45 H15 MOL 1 1.024 14.253 -5.084 0.000000 h1 -ATOM 46 H16 MOL 1 -3.714 12.107 -10.213 0.000000 h1 -ATOM 47 H17 MOL 1 -4.921 13.261 -9.479 0.000000 h1 -ATOM 48 H18 MOL 1 -4.537 15.757 -10.820 0.000000 h1 -ATOM 49 H19 MOL 1 -3.055 15.423 -11.825 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 31 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 32 1 C3 H2 -BOND 9 4 33 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 34 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 35 1 C8 H5 -BOND 19 10 36 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 28 1 N3 C22 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 37 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 38 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 39 1 C14 H9 -BOND 34 19 40 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 41 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 42 1 C18 H12 -BOND 43 25 43 1 C19 H13 -BOND 44 25 44 1 C19 H14 -BOND 45 25 45 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 46 1 C20 H16 -BOND 48 26 47 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 29 1 C21 F1 -BOND 51 27 30 1 C21 F2 -BOND 52 28 48 1 C22 H18 -BOND 53 28 49 1 C22 H19 diff --git a/atm/cdk8/002_ffengine/forcefield/34/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/34/ligand.stxff deleted file mode 100644 index 252977e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/ligand.stxff +++ /dev/null @@ -1,170 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nj LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cy LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c nj harmonic 1.401 328.20 gaff nan nan -bondterm cy nj harmonic 1.475 251.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm cy cy harmonic 1.558 217.20 gaff nan nan -bondterm cy h1 harmonic 1.095 379.30 gaff nan nan -bondterm cy f harmonic 1.357 343.00 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c nj harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm nj c o harmonic 133.060 108.300 gaff nan nan -angleterm cy cy nj harmonic 88.640 92.300 gaff nan nan -angleterm h1 cy nj harmonic 111.560 60.400 gaff nan nan -angleterm c nj cy harmonic 94.020 73.100 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm cy nj cy harmonic 94.550 71.100 gaff nan nan -angleterm cy cy cy harmonic 88.440 71.900 gaff nan nan -angleterm cy cy f harmonic 115.660 84.600 gaff nan nan -angleterm cy cy h1 harmonic 113.170 45.600 gaff nan nan -angleterm f cy f harmonic 108.560 120.200 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm h1 cy h1 harmonic 109.440 38.700 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nj c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm f cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm f cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c cy nj cy amber 1.1 gaff nan nan -improperterm ca nj c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/34/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/34/vacuum.frcmod deleted file mode 100644 index 30f6f50..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/vacuum.frcmod +++ /dev/null @@ -1,411 +0,0 @@ -Force Field parameters of APIRNJQTJSYXTA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 18.988 -bo 18.988 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 217.200 1.558 -bk-cn 379.300 1.095 -bk-ct 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 343.000 1.357 -bl-bo 343.000 1.357 -bm-cw 379.300 1.095 -bm-da 379.300 1.095 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cn 60.400 111.560 -ao-bk-ct 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-cw 60.400 111.560 -ao-bm-da 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 84.600 115.660 -bk-bl-bo 84.600 115.660 -bl-bk-cn 45.600 113.170 -bl-bk-ct 45.600 113.170 -bl-bm-cw 45.600 113.170 -bl-bm-da 45.600 113.170 -bm-bl-bn 84.600 115.660 -bm-bl-bo 84.600 115.660 -bn-bl-bo 120.200 108.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.700 109.440 -cw-bm-da 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.70288 0.08320 -bo 1.70288 0.08320 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/34/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/34/vacuum.mol2 deleted file mode 100644 index 20b3bcb..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/vacuum.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.402 12.346 -12.015 aa 1 LIG 0.006849 - 2 C2 -6.582 11.778 -10.743 ab 1 LIG -0.240641 - 3 C3 -7.735 10.566 -13.040 ad 1 LIG -0.202666 - 4 C4 -6.997 11.755 -13.136 ae 1 LIG -0.177624 - 5 C5 -7.827 9.994 -11.763 af 1 LIG 0.073302 - 6 C6 -7.268 10.602 -10.620 ah 1 LIG 0.057055 - 7 C7 -7.623 9.736 -9.525 ai 1 LIG 0.100687 - 8 N1 -8.274 8.714 -9.991 aj 1 LIG -0.415455 - 9 N2 -8.413 8.845 -11.304 ak 1 LIG -0.020063 - 10 C8 -7.341 9.893 -8.034 an 1 LIG 0.034875 - 11 N3 -4.554 13.841 -11.338 ao 1 LIG -0.346045 - 12 C9 -5.601 13.649 -12.177 ap 1 LIG 0.676206 - 13 O1 -5.920 14.481 -13.020 aq 1 LIG -0.599977 - 14 C10 -5.959 10.486 -7.738 av 1 LIG 0.092704 - 15 C11 -4.808 9.764 -8.057 aw 1 LIG -0.195361 - 16 C12 -3.551 10.310 -7.807 ax 1 LIG -0.194606 - 17 C13 -3.441 11.584 -7.236 ay 1 LIG 0.107125 - 18 C14 -4.591 12.301 -6.913 az 1 LIG -0.194606 - 19 C15 -5.847 11.754 -7.158 bb 1 LIG -0.195361 - 20 C16 -2.098 12.174 -6.969 bc 1 LIG 0.034875 - 21 C17 -1.767 13.417 -6.437 bd 1 LIG -0.192690 - 22 N4 -0.427 13.477 -6.390 bf 1 LIG 0.227795 - 23 N5 0.174 12.405 -6.825 bg 1 LIG -0.437794 - 24 C18 -0.804 11.594 -7.201 bh 1 LIG -0.016354 - 25 C19 0.395 14.587 -5.913 bj 1 LIG -0.204415 - 26 C20 -4.110 13.120 -10.156 bk 1 LIG -0.056134 - 27 C21 -3.155 14.261 -9.925 bl 1 LIG 0.260243 - 28 C22 -3.769 15.045 -11.098 bm 1 LIG -0.056134 - 29 F1 -3.345 14.800 -8.726 bn 1 LIG -0.178644 - 30 F2 -1.881 13.929 -10.072 bo 1 LIG -0.178644 - 31 H1 -6.237 12.238 -9.883 bp 1 LIG 0.148057 - 32 H2 -8.197 10.120 -13.901 bq 1 LIG 0.147257 - 33 H3 -6.878 12.219 -14.108 bs 1 LIG 0.170490 - 34 H4 -8.905 8.143 -11.837 bt 1 LIG 0.288374 - 35 H5 -8.107 10.540 -7.598 bu 1 LIG 0.033708 - 36 H6 -7.447 8.932 -7.533 bv 1 LIG 0.033708 - 37 H7 -4.889 8.781 -8.502 bw 1 LIG 0.136983 - 38 H8 -2.663 9.745 -8.057 bx 1 LIG 0.138131 - 39 H9 -4.509 13.283 -6.474 by 1 LIG 0.138131 - 40 H10 -6.731 12.315 -6.905 bz 1 LIG 0.136983 - 41 H11 -2.372 14.243 -6.098 cb 1 LIG 0.150682 - 42 H12 -0.608 10.615 -7.615 ci 1 LIG 0.143121 - 43 H13 -0.229 15.413 -5.572 cj 1 LIG 0.105678 - 44 H14 1.043 14.945 -6.717 ck 1 LIG 0.105678 - 45 H15 1.024 14.253 -5.084 cm 1 LIG 0.105678 - 46 H16 -3.714 12.107 -10.213 cn 1 LIG 0.112208 - 47 H17 -4.921 13.261 -9.479 ct 1 LIG 0.112208 - 48 H18 -4.537 15.757 -10.820 cw 1 LIG 0.112208 - 49 H19 -3.055 15.423 -11.825 da 1 LIG 0.112208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/34/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/34/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/34/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/34/vacuum_gaff.frcmod deleted file mode 100644 index 30f6f50..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/vacuum_gaff.frcmod +++ /dev/null @@ -1,411 +0,0 @@ -Force Field parameters of APIRNJQTJSYXTA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 18.988 -bo 18.988 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 217.200 1.558 -bk-cn 379.300 1.095 -bk-ct 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 343.000 1.357 -bl-bo 343.000 1.357 -bm-cw 379.300 1.095 -bm-da 379.300 1.095 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cn 60.400 111.560 -ao-bk-ct 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-cw 60.400 111.560 -ao-bm-da 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 84.600 115.660 -bk-bl-bo 84.600 115.660 -bl-bk-cn 45.600 113.170 -bl-bk-ct 45.600 113.170 -bl-bm-cw 45.600 113.170 -bl-bm-da 45.600 113.170 -bm-bl-bn 84.600 115.660 -bm-bl-bo 84.600 115.660 -bn-bl-bo 120.200 108.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.700 109.440 -cw-bm-da 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.70288 0.08320 -bo 1.70288 0.08320 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/34/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/34/vacuum_stxat.mol2 deleted file mode 100644 index 6a31f3e..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/vacuum_stxat.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.402 12.346 -12.015 ca 1 LIG 0.006849 - 2 C2 -6.582 11.778 -10.743 ca 1 LIG -0.240641 - 3 C3 -7.735 10.566 -13.040 ca 1 LIG -0.202666 - 4 C4 -6.997 11.755 -13.136 ca 1 LIG -0.177624 - 5 C5 -7.827 9.994 -11.763 ca 1 LIG 0.073302 - 6 C6 -7.268 10.602 -10.620 ca 1 LIG 0.057055 - 7 C7 -7.623 9.736 -9.525 cc 1 LIG 0.100687 - 8 N1 -8.274 8.714 -9.991 nd 1 LIG -0.415455 - 9 N2 -8.413 8.845 -11.304 na 1 LIG -0.020063 - 10 C8 -7.341 9.893 -8.034 c3 1 LIG 0.034875 - 11 N3 -4.554 13.841 -11.338 nj 1 LIG -0.346045 - 12 C9 -5.601 13.649 -12.177 c 1 LIG 0.676206 - 13 O1 -5.920 14.481 -13.020 o 1 LIG -0.599977 - 14 C10 -5.959 10.486 -7.738 ca 1 LIG 0.092704 - 15 C11 -4.808 9.764 -8.057 ca 1 LIG -0.195361 - 16 C12 -3.551 10.310 -7.807 ca 1 LIG -0.194606 - 17 C13 -3.441 11.584 -7.236 ca 1 LIG 0.107125 - 18 C14 -4.591 12.301 -6.913 ca 1 LIG -0.194606 - 19 C15 -5.847 11.754 -7.158 ca 1 LIG -0.195361 - 20 C16 -2.098 12.174 -6.969 cc 1 LIG 0.034875 - 21 C17 -1.767 13.417 -6.437 cd 1 LIG -0.192690 - 22 N4 -0.427 13.477 -6.390 na 1 LIG 0.227795 - 23 N5 0.174 12.405 -6.825 nd 1 LIG -0.437794 - 24 C18 -0.804 11.594 -7.201 cc 1 LIG -0.016354 - 25 C19 0.395 14.587 -5.913 c3 1 LIG -0.204415 - 26 C20 -4.110 13.120 -10.156 cy 1 LIG -0.056134 - 27 C21 -3.155 14.261 -9.925 cy 1 LIG 0.260243 - 28 C22 -3.769 15.045 -11.098 cy 1 LIG -0.056134 - 29 F1 -3.345 14.800 -8.726 f 1 LIG -0.178644 - 30 F2 -1.881 13.929 -10.072 f 1 LIG -0.178644 - 31 H1 -6.237 12.238 -9.883 ha 1 LIG 0.148057 - 32 H2 -8.197 10.120 -13.901 ha 1 LIG 0.147257 - 33 H3 -6.878 12.219 -14.108 ha 1 LIG 0.170490 - 34 H4 -8.905 8.143 -11.837 hn 1 LIG 0.288374 - 35 H5 -8.107 10.540 -7.598 hc 1 LIG 0.033708 - 36 H6 -7.447 8.932 -7.533 hc 1 LIG 0.033708 - 37 H7 -4.889 8.781 -8.502 ha 1 LIG 0.136983 - 38 H8 -2.663 9.745 -8.057 ha 1 LIG 0.138131 - 39 H9 -4.509 13.283 -6.474 ha 1 LIG 0.138131 - 40 H10 -6.731 12.315 -6.905 ha 1 LIG 0.136983 - 41 H11 -2.372 14.243 -6.098 h4 1 LIG 0.150682 - 42 H12 -0.608 10.615 -7.615 h4 1 LIG 0.143121 - 43 H13 -0.229 15.413 -5.572 h1 1 LIG 0.105678 - 44 H14 1.043 14.945 -6.717 h1 1 LIG 0.105678 - 45 H15 1.024 14.253 -5.084 h1 1 LIG 0.105678 - 46 H16 -3.714 12.107 -10.213 h1 1 LIG 0.112208 - 47 H17 -4.921 13.261 -9.479 h1 1 LIG 0.112208 - 48 H18 -4.537 15.757 -10.820 h1 1 LIG 0.112208 - 49 H19 -3.055 15.423 -11.825 h1 1 LIG 0.112208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/34/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/34/vacuum_sybyl.mol2 deleted file mode 100644 index 1126451..0000000 --- a/atm/cdk8/002_ffengine/forcefield/34/vacuum_sybyl.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.402 12.346 -12.015 C.aa 1 LIG 0.006849 - 2 C2 -6.582 11.778 -10.743 C.ab 1 LIG -0.240641 - 3 C3 -7.735 10.566 -13.040 C.ad 1 LIG -0.202666 - 4 C4 -6.997 11.755 -13.136 C.ae 1 LIG -0.177624 - 5 C5 -7.827 9.994 -11.763 C.af 1 LIG 0.073302 - 6 C6 -7.268 10.602 -10.620 C.ah 1 LIG 0.057055 - 7 C7 -7.623 9.736 -9.525 C.ai 1 LIG 0.100687 - 8 N1 -8.274 8.714 -9.991 N.aj 1 LIG -0.415455 - 9 N2 -8.413 8.845 -11.304 N.ak 1 LIG -0.020063 - 10 C8 -7.341 9.893 -8.034 C.an 1 LIG 0.034875 - 11 N3 -4.554 13.841 -11.338 N.ao 1 LIG -0.346045 - 12 C9 -5.601 13.649 -12.177 C.ap 1 LIG 0.676206 - 13 O1 -5.920 14.481 -13.020 O.aq 1 LIG -0.599977 - 14 C10 -5.959 10.486 -7.738 C.av 1 LIG 0.092704 - 15 C11 -4.808 9.764 -8.057 C.aw 1 LIG -0.195361 - 16 C12 -3.551 10.310 -7.807 C.ax 1 LIG -0.194606 - 17 C13 -3.441 11.584 -7.236 C.ay 1 LIG 0.107125 - 18 C14 -4.591 12.301 -6.913 C.az 1 LIG -0.194606 - 19 C15 -5.847 11.754 -7.158 C.bb 1 LIG -0.195361 - 20 C16 -2.098 12.174 -6.969 C.bc 1 LIG 0.034875 - 21 C17 -1.767 13.417 -6.437 C.bd 1 LIG -0.192690 - 22 N4 -0.427 13.477 -6.390 N.bf 1 LIG 0.227795 - 23 N5 0.174 12.405 -6.825 N.bg 1 LIG -0.437794 - 24 C18 -0.804 11.594 -7.201 C.bh 1 LIG -0.016354 - 25 C19 0.395 14.587 -5.913 C.bj 1 LIG -0.204415 - 26 C20 -4.110 13.120 -10.156 C.bk 1 LIG -0.056134 - 27 C21 -3.155 14.261 -9.925 C.bl 1 LIG 0.260243 - 28 C22 -3.769 15.045 -11.098 C.bm 1 LIG -0.056134 - 29 F1 -3.345 14.800 -8.726 F.bn 1 LIG -0.178644 - 30 F2 -1.881 13.929 -10.072 F.bo 1 LIG -0.178644 - 31 H1 -6.237 12.238 -9.883 H.bp 1 LIG 0.148057 - 32 H2 -8.197 10.120 -13.901 H.bq 1 LIG 0.147257 - 33 H3 -6.878 12.219 -14.108 H.bs 1 LIG 0.170490 - 34 H4 -8.905 8.143 -11.837 H.bt 1 LIG 0.288374 - 35 H5 -8.107 10.540 -7.598 H.bu 1 LIG 0.033708 - 36 H6 -7.447 8.932 -7.533 H.bv 1 LIG 0.033708 - 37 H7 -4.889 8.781 -8.502 H.bw 1 LIG 0.136983 - 38 H8 -2.663 9.745 -8.057 H.bx 1 LIG 0.138131 - 39 H9 -4.509 13.283 -6.474 H.by 1 LIG 0.138131 - 40 H10 -6.731 12.315 -6.905 H.bz 1 LIG 0.136983 - 41 H11 -2.372 14.243 -6.098 H.cb 1 LIG 0.150682 - 42 H12 -0.608 10.615 -7.615 H.ci 1 LIG 0.143121 - 43 H13 -0.229 15.413 -5.572 H.cj 1 LIG 0.105678 - 44 H14 1.043 14.945 -6.717 H.ck 1 LIG 0.105678 - 45 H15 1.024 14.253 -5.084 H.cm 1 LIG 0.105678 - 46 H16 -3.714 12.107 -10.213 H.cn 1 LIG 0.112208 - 47 H17 -4.921 13.261 -9.479 H.ct 1 LIG 0.112208 - 48 H18 -4.537 15.757 -10.820 H.cw 1 LIG 0.112208 - 49 H19 -3.055 15.423 -11.825 H.da 1 LIG 0.112208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 29 1 - 51 27 30 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/35/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/35/L1.frcmod deleted file mode 100644 index 0d9cd55..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/L1.frcmod +++ /dev/null @@ -1,418 +0,0 @@ -Force Field parameters of OMIZKYBIVWGYBC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 217.200 1.558 -bk-cm 379.300 1.095 -bk-cn 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 305.700 1.412 -bl-ct 379.300 1.095 -bm-cw 379.300 1.095 -bm-da 379.300 1.095 -bn-db 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cm 60.400 111.560 -ao-bk-cn 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-cw 60.400 111.560 -ao-bm-da 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 82.600 114.600 -bk-bl-ct 45.600 113.170 -bl-bk-cm 45.600 113.170 -bl-bk-cn 45.600 113.170 -bl-bm-cw 45.600 113.170 -bl-bm-da 45.600 113.170 -bl-bn-db 49.300 107.800 -bm-bl-bn 82.600 114.600 -bm-bl-ct 45.600 113.170 -bn-bl-ct 63.300 109.110 -bt-an-bu 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cm-bk-cn 38.700 109.440 -cw-bm-da 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bn-db 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.82001 0.09300 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/35/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/35/L1.mol2 deleted file mode 100644 index 4e80ac1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/L1.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L1 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.368 -12.037 aa 1 L1 0.007716 - 2 C2 -6.482 11.810 -10.751 ab 1 L1 -0.225848 - 3 C3 -7.727 10.575 -13.029 ad 1 L1 -0.205966 - 4 C4 -7.018 11.771 -13.129 ae 1 L1 -0.190922 - 5 C5 -7.817 10.014 -11.752 af 1 L1 0.071315 - 6 C6 -7.224 10.624 -10.602 ah 1 L1 0.057378 - 7 C7 -7.604 9.751 -9.507 ai 1 L1 0.102372 - 8 N1 -8.283 8.744 -9.981 aj 1 L1 -0.422040 - 9 N2 -8.417 8.870 -11.295 ak 1 L1 -0.024583 - 10 C8 -7.330 9.885 -8.020 an 1 L1 0.032873 - 11 N3 -4.342 13.653 -11.795 ao 1 L1 -0.344474 - 12 C9 -5.611 13.640 -12.259 ap 1 L1 0.675806 - 13 O1 -6.104 14.577 -12.883 aq 1 L1 -0.608825 - 14 C10 -5.960 10.485 -7.734 av 1 L1 0.092022 - 15 C11 -4.808 9.767 -8.051 aw 1 L1 -0.196412 - 16 C12 -3.555 10.319 -7.802 ax 1 L1 -0.194967 - 17 C13 -3.447 11.593 -7.235 ay 1 L1 0.105745 - 18 C14 -4.603 12.307 -6.915 az 1 L1 -0.194967 - 19 C15 -5.856 11.756 -7.161 bb 1 L1 -0.196412 - 20 C16 -2.102 12.184 -6.971 bc 1 L1 0.035130 - 21 C17 -1.771 13.439 -6.470 bd 1 L1 -0.193160 - 22 N4 -0.435 13.495 -6.410 bf 1 L1 0.225922 - 23 N5 0.171 12.411 -6.807 bg 1 L1 -0.438420 - 24 C18 -0.803 11.594 -7.176 bh 1 L1 -0.015981 - 25 C19 0.377 14.614 -5.958 bj 1 L1 -0.203684 - 26 C20 -3.442 12.536 -11.395 bk 1 L1 -0.047488 - 27 C21 -2.323 13.614 -11.407 bl 1 L1 0.154137 - 28 C22 -3.296 14.682 -11.959 bm 1 L1 -0.047488 - 29 O2 -1.738 13.936 -10.156 bn 1 L1 -0.682559 - 30 H1 -6.018 12.292 -9.899 bo 1 L1 0.168655 - 31 H2 -8.178 10.116 -13.894 bp 1 L1 0.139186 - 32 H3 -6.921 12.237 -14.098 bq 1 L1 0.148812 - 33 H4 -8.918 8.168 -11.830 bs 1 L1 0.283396 - 34 H5 -8.093 10.538 -7.592 bt 1 L1 0.040037 - 35 H6 -7.433 8.922 -7.514 bu 1 L1 0.040037 - 36 H7 -4.889 8.784 -8.495 bv 1 L1 0.138081 - 37 H8 -2.664 9.759 -8.048 bw 1 L1 0.136650 - 38 H9 -4.524 13.289 -6.473 bx 1 L1 0.136650 - 39 H10 -6.746 12.313 -6.915 by 1 L1 0.138081 - 40 H11 -2.373 14.279 -6.162 bz 1 L1 0.149351 - 41 H12 -0.600 10.605 -7.565 cb 1 L1 0.144439 - 42 H13 -0.250 15.451 -5.652 ci 1 L1 0.104713 - 43 H14 1.034 14.938 -6.766 cj 1 L1 0.104713 - 44 H15 0.993 14.299 -5.115 ck 1 L1 0.104713 - 45 H16 -3.585 12.047 -10.427 cm 1 L1 0.092719 - 46 H17 -3.401 11.826 -12.229 cn 1 L1 0.092719 - 47 H18 -1.494 13.380 -12.079 ct 1 L1 0.054776 - 48 H19 -3.241 14.906 -13.015 cw 1 L1 0.092719 - 49 H20 -3.349 15.597 -11.368 da 1 L1 0.092719 - 50 H21 -1.033 13.312 -9.964 db 1 L1 0.470613 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 45 1 - 48 26 46 1 - 49 27 28 1 - 50 27 29 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/35/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/35/L2.frcmod deleted file mode 100644 index 0d9cd55..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/L2.frcmod +++ /dev/null @@ -1,418 +0,0 @@ -Force Field parameters of OMIZKYBIVWGYBC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 217.200 1.558 -bk-cm 379.300 1.095 -bk-cn 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 305.700 1.412 -bl-ct 379.300 1.095 -bm-cw 379.300 1.095 -bm-da 379.300 1.095 -bn-db 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cm 60.400 111.560 -ao-bk-cn 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-cw 60.400 111.560 -ao-bm-da 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 82.600 114.600 -bk-bl-ct 45.600 113.170 -bl-bk-cm 45.600 113.170 -bl-bk-cn 45.600 113.170 -bl-bm-cw 45.600 113.170 -bl-bm-da 45.600 113.170 -bl-bn-db 49.300 107.800 -bm-bl-bn 82.600 114.600 -bm-bl-ct 45.600 113.170 -bn-bl-ct 63.300 109.110 -bt-an-bu 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cm-bk-cn 38.700 109.440 -cw-bm-da 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 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az 1 L2 -0.194967 - 19 C15 -5.856 11.756 -7.161 bb 1 L2 -0.196412 - 20 C16 -2.102 12.184 -6.971 bc 1 L2 0.035130 - 21 C17 -1.771 13.439 -6.470 bd 1 L2 -0.193160 - 22 N4 -0.435 13.495 -6.410 bf 1 L2 0.225922 - 23 N5 0.171 12.411 -6.807 bg 1 L2 -0.438420 - 24 C18 -0.803 11.594 -7.176 bh 1 L2 -0.015981 - 25 C19 0.377 14.614 -5.958 bj 1 L2 -0.203684 - 26 C20 -3.442 12.536 -11.395 bk 1 L2 -0.047488 - 27 C21 -2.323 13.614 -11.407 bl 1 L2 0.154137 - 28 C22 -3.296 14.682 -11.959 bm 1 L2 -0.047488 - 29 O2 -1.738 13.936 -10.156 bn 1 L2 -0.682559 - 30 H1 -6.018 12.292 -9.899 bo 1 L2 0.168655 - 31 H2 -8.178 10.116 -13.894 bp 1 L2 0.139186 - 32 H3 -6.921 12.237 -14.098 bq 1 L2 0.148812 - 33 H4 -8.918 8.168 -11.830 bs 1 L2 0.283396 - 34 H5 -8.093 10.538 -7.592 bt 1 L2 0.040037 - 35 H6 -7.433 8.922 -7.514 bu 1 L2 0.040037 - 36 H7 -4.889 8.784 -8.495 bv 1 L2 0.138081 - 37 H8 -2.664 9.759 -8.048 bw 1 L2 0.136650 - 38 H9 -4.524 13.289 -6.473 bx 1 L2 0.136650 - 39 H10 -6.746 12.313 -6.915 by 1 L2 0.138081 - 40 H11 -2.373 14.279 -6.162 bz 1 L2 0.149351 - 41 H12 -0.600 10.605 -7.565 cb 1 L2 0.144439 - 42 H13 -0.250 15.451 -5.652 ci 1 L2 0.104713 - 43 H14 1.034 14.938 -6.766 cj 1 L2 0.104713 - 44 H15 0.993 14.299 -5.115 ck 1 L2 0.104713 - 45 H16 -3.585 12.047 -10.427 cm 1 L2 0.092719 - 46 H17 -3.401 11.826 -12.229 cn 1 L2 0.092719 - 47 H18 -1.494 13.380 -12.079 ct 1 L2 0.054776 - 48 H19 -3.241 14.906 -13.015 cw 1 L2 0.092719 - 49 H20 -3.349 15.597 -11.368 da 1 L2 0.092719 - 50 H21 -1.033 13.312 -9.964 db 1 L2 0.470613 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 45 1 - 48 26 46 1 - 49 27 28 1 - 50 27 29 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/35/leaprc_header b/atm/cdk8/002_ffengine/forcefield/35/leaprc_header deleted file mode 100644 index 86a22fd..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/leaprc_header +++ /dev/null @@ -1,53 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "O" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/35/ligand.ac b/atm/cdk8/002_ffengine/forcefield/35/ligand.ac deleted file mode 100644 index f883570..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/ligand.ac +++ /dev/null @@ -1,106 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O2 -ATOM 1 C1 MOL 1 -6.389 12.368 -12.037 0.000000 ca -ATOM 2 C2 MOL 1 -6.482 11.810 -10.751 0.000000 ca -ATOM 3 C3 MOL 1 -7.727 10.575 -13.029 0.000000 ca -ATOM 4 C4 MOL 1 -7.018 11.771 -13.129 0.000000 ca -ATOM 5 C5 MOL 1 -7.817 10.014 -11.752 0.000000 ca -ATOM 6 C6 MOL 1 -7.224 10.624 -10.602 0.000000 ca -ATOM 7 C7 MOL 1 -7.604 9.751 -9.507 0.000000 cc -ATOM 8 N1 MOL 1 -8.283 8.744 -9.981 0.000000 nd -ATOM 9 N2 MOL 1 -8.417 8.870 -11.295 0.000000 na -ATOM 10 C8 MOL 1 -7.330 9.885 -8.020 0.000000 c3 -ATOM 11 N3 MOL 1 -4.342 13.653 -11.795 0.000000 nj -ATOM 12 C9 MOL 1 -5.611 13.640 -12.259 0.000000 c -ATOM 13 O1 MOL 1 -6.104 14.577 -12.883 0.000000 o -ATOM 14 C10 MOL 1 -5.960 10.485 -7.734 0.000000 ca -ATOM 15 C11 MOL 1 -4.808 9.767 -8.051 0.000000 ca -ATOM 16 C12 MOL 1 -3.555 10.319 -7.802 0.000000 ca -ATOM 17 C13 MOL 1 -3.447 11.593 -7.235 0.000000 ca -ATOM 18 C14 MOL 1 -4.603 12.307 -6.915 0.000000 ca -ATOM 19 C15 MOL 1 -5.856 11.756 -7.161 0.000000 ca -ATOM 20 C16 MOL 1 -2.102 12.184 -6.971 0.000000 cc -ATOM 21 C17 MOL 1 -1.771 13.439 -6.470 0.000000 cd -ATOM 22 N4 MOL 1 -0.435 13.495 -6.410 0.000000 na -ATOM 23 N5 MOL 1 0.171 12.411 -6.807 0.000000 nd -ATOM 24 C18 MOL 1 -0.803 11.594 -7.176 0.000000 cc -ATOM 25 C19 MOL 1 0.377 14.614 -5.958 0.000000 c3 -ATOM 26 C20 MOL 1 -3.442 12.536 -11.395 0.000000 cy -ATOM 27 C21 MOL 1 -2.323 13.614 -11.407 0.000000 cy -ATOM 28 C22 MOL 1 -3.296 14.682 -11.959 0.000000 cy -ATOM 29 O2 MOL 1 -1.738 13.936 -10.156 0.000000 oh -ATOM 30 H1 MOL 1 -6.018 12.292 -9.899 0.000000 ha -ATOM 31 H2 MOL 1 -8.178 10.116 -13.894 0.000000 ha -ATOM 32 H3 MOL 1 -6.921 12.237 -14.098 0.000000 ha -ATOM 33 H4 MOL 1 -8.918 8.168 -11.830 0.000000 hn -ATOM 34 H5 MOL 1 -8.093 10.538 -7.592 0.000000 hc -ATOM 35 H6 MOL 1 -7.433 8.922 -7.514 0.000000 hc -ATOM 36 H7 MOL 1 -4.889 8.784 -8.495 0.000000 ha -ATOM 37 H8 MOL 1 -2.664 9.759 -8.048 0.000000 ha -ATOM 38 H9 MOL 1 -4.524 13.289 -6.473 0.000000 ha -ATOM 39 H10 MOL 1 -6.746 12.313 -6.915 0.000000 ha -ATOM 40 H11 MOL 1 -2.373 14.279 -6.162 0.000000 h4 -ATOM 41 H12 MOL 1 -0.600 10.605 -7.565 0.000000 h4 -ATOM 42 H13 MOL 1 -0.250 15.451 -5.652 0.000000 h1 -ATOM 43 H14 MOL 1 1.034 14.938 -6.766 0.000000 h1 -ATOM 44 H15 MOL 1 0.993 14.299 -5.115 0.000000 h1 -ATOM 45 H16 MOL 1 -3.585 12.047 -10.427 0.000000 h1 -ATOM 46 H17 MOL 1 -3.401 11.826 -12.229 0.000000 h1 -ATOM 47 H18 MOL 1 -1.494 13.380 -12.079 0.000000 h1 -ATOM 48 H19 MOL 1 -3.241 14.906 -13.015 0.000000 h1 -ATOM 49 H20 MOL 1 -3.349 15.597 -11.368 0.000000 h1 -ATOM 50 H21 MOL 1 -1.033 13.312 -9.964 0.000000 ho -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 30 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 31 1 C3 H2 -BOND 9 4 32 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 33 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 34 1 C8 H5 -BOND 19 10 35 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 28 1 N3 C22 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 36 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 37 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 38 1 C14 H9 -BOND 34 19 39 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 40 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 41 1 C18 H12 -BOND 43 25 42 1 C19 H13 -BOND 44 25 43 1 C19 H14 -BOND 45 25 44 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 45 1 C20 H16 -BOND 48 26 46 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 29 1 C21 O2 -BOND 51 27 47 1 C21 H18 -BOND 52 28 48 1 C22 H19 -BOND 53 28 49 1 C22 H20 -BOND 54 29 50 1 O2 H21 diff --git a/atm/cdk8/002_ffengine/forcefield/35/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/35/ligand.stxff deleted file mode 100644 index 3feb0e8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/ligand.stxff +++ /dev/null @@ -1,177 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nj LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cy LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c nj harmonic 1.401 328.20 gaff nan nan -bondterm cy nj harmonic 1.475 251.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm cy cy harmonic 1.558 217.20 gaff nan nan -bondterm cy h1 harmonic 1.095 379.30 gaff nan nan -bondterm cy oh harmonic 1.412 305.70 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c nj harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm nj c o harmonic 133.060 108.300 gaff nan nan -angleterm cy cy nj harmonic 88.640 92.300 gaff nan nan -angleterm h1 cy nj harmonic 111.560 60.400 gaff nan nan -angleterm c nj cy harmonic 94.020 73.100 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm cy nj cy harmonic 94.550 71.100 gaff nan nan -angleterm cy cy cy harmonic 88.440 71.900 gaff nan nan -angleterm cy cy oh harmonic 114.600 82.600 gaff nan nan -angleterm cy cy h1 harmonic 113.170 45.600 gaff nan nan -angleterm cy oh ho harmonic 107.800 49.300 gaff nan nan -angleterm h1 cy oh harmonic 109.110 63.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm h1 cy h1 harmonic 109.440 38.700 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nj c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm nj cy cy oh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cy cy oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy cy oh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy oh ho amber 0.0000 0.0000 0.1130 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c cy nj cy amber 1.1 gaff nan nan -improperterm ca nj c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/35/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/35/vacuum.frcmod deleted file mode 100644 index 0d9cd55..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/vacuum.frcmod +++ /dev/null @@ -1,418 +0,0 @@ -Force Field parameters of OMIZKYBIVWGYBC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 217.200 1.558 -bk-cm 379.300 1.095 -bk-cn 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 305.700 1.412 -bl-ct 379.300 1.095 -bm-cw 379.300 1.095 -bm-da 379.300 1.095 -bn-db 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cm 60.400 111.560 -ao-bk-cn 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-cw 60.400 111.560 -ao-bm-da 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 82.600 114.600 -bk-bl-ct 45.600 113.170 -bl-bk-cm 45.600 113.170 -bl-bk-cn 45.600 113.170 -bl-bm-cw 45.600 113.170 -bl-bm-da 45.600 113.170 -bl-bn-db 49.300 107.800 -bm-bl-bn 82.600 114.600 -bm-bl-ct 45.600 113.170 -bn-bl-ct 63.300 109.110 -bt-an-bu 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cm-bk-cn 38.700 109.440 -cw-bm-da 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bn-db 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.82001 0.09300 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/35/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/35/vacuum.mol2 deleted file mode 100644 index 5331499..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/vacuum.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.368 -12.037 aa 1 LIG 0.007716 - 2 C2 -6.482 11.810 -10.751 ab 1 LIG -0.225848 - 3 C3 -7.727 10.575 -13.029 ad 1 LIG -0.205966 - 4 C4 -7.018 11.771 -13.129 ae 1 LIG -0.190922 - 5 C5 -7.817 10.014 -11.752 af 1 LIG 0.071315 - 6 C6 -7.224 10.624 -10.602 ah 1 LIG 0.057378 - 7 C7 -7.604 9.751 -9.507 ai 1 LIG 0.102372 - 8 N1 -8.283 8.744 -9.981 aj 1 LIG -0.422040 - 9 N2 -8.417 8.870 -11.295 ak 1 LIG -0.024583 - 10 C8 -7.330 9.885 -8.020 an 1 LIG 0.032873 - 11 N3 -4.342 13.653 -11.795 ao 1 LIG -0.344474 - 12 C9 -5.611 13.640 -12.259 ap 1 LIG 0.675806 - 13 O1 -6.104 14.577 -12.883 aq 1 LIG -0.608825 - 14 C10 -5.960 10.485 -7.734 av 1 LIG 0.092022 - 15 C11 -4.808 9.767 -8.051 aw 1 LIG -0.196412 - 16 C12 -3.555 10.319 -7.802 ax 1 LIG -0.194967 - 17 C13 -3.447 11.593 -7.235 ay 1 LIG 0.105745 - 18 C14 -4.603 12.307 -6.915 az 1 LIG -0.194967 - 19 C15 -5.856 11.756 -7.161 bb 1 LIG -0.196412 - 20 C16 -2.102 12.184 -6.971 bc 1 LIG 0.035130 - 21 C17 -1.771 13.439 -6.470 bd 1 LIG -0.193160 - 22 N4 -0.435 13.495 -6.410 bf 1 LIG 0.225922 - 23 N5 0.171 12.411 -6.807 bg 1 LIG -0.438420 - 24 C18 -0.803 11.594 -7.176 bh 1 LIG -0.015981 - 25 C19 0.377 14.614 -5.958 bj 1 LIG -0.203684 - 26 C20 -3.442 12.536 -11.395 bk 1 LIG -0.047488 - 27 C21 -2.323 13.614 -11.407 bl 1 LIG 0.154137 - 28 C22 -3.296 14.682 -11.959 bm 1 LIG -0.047488 - 29 O2 -1.738 13.936 -10.156 bn 1 LIG -0.682559 - 30 H1 -6.018 12.292 -9.899 bo 1 LIG 0.168655 - 31 H2 -8.178 10.116 -13.894 bp 1 LIG 0.139186 - 32 H3 -6.921 12.237 -14.098 bq 1 LIG 0.148812 - 33 H4 -8.918 8.168 -11.830 bs 1 LIG 0.283396 - 34 H5 -8.093 10.538 -7.592 bt 1 LIG 0.040037 - 35 H6 -7.433 8.922 -7.514 bu 1 LIG 0.040037 - 36 H7 -4.889 8.784 -8.495 bv 1 LIG 0.138081 - 37 H8 -2.664 9.759 -8.048 bw 1 LIG 0.136650 - 38 H9 -4.524 13.289 -6.473 bx 1 LIG 0.136650 - 39 H10 -6.746 12.313 -6.915 by 1 LIG 0.138081 - 40 H11 -2.373 14.279 -6.162 bz 1 LIG 0.149351 - 41 H12 -0.600 10.605 -7.565 cb 1 LIG 0.144439 - 42 H13 -0.250 15.451 -5.652 ci 1 LIG 0.104713 - 43 H14 1.034 14.938 -6.766 cj 1 LIG 0.104713 - 44 H15 0.993 14.299 -5.115 ck 1 LIG 0.104713 - 45 H16 -3.585 12.047 -10.427 cm 1 LIG 0.092719 - 46 H17 -3.401 11.826 -12.229 cn 1 LIG 0.092719 - 47 H18 -1.494 13.380 -12.079 ct 1 LIG 0.054776 - 48 H19 -3.241 14.906 -13.015 cw 1 LIG 0.092719 - 49 H20 -3.349 15.597 -11.368 da 1 LIG 0.092719 - 50 H21 -1.033 13.312 -9.964 db 1 LIG 0.470613 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 45 1 - 48 26 46 1 - 49 27 28 1 - 50 27 29 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/35/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/35/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/35/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/35/vacuum_gaff.frcmod deleted file mode 100644 index 0d9cd55..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/vacuum_gaff.frcmod +++ /dev/null @@ -1,418 +0,0 @@ -Force Field parameters of OMIZKYBIVWGYBC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 217.200 1.558 -bk-cm 379.300 1.095 -bk-cn 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 305.700 1.412 -bl-ct 379.300 1.095 -bm-cw 379.300 1.095 -bm-da 379.300 1.095 -bn-db 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cm 60.400 111.560 -ao-bk-cn 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-cw 60.400 111.560 -ao-bm-da 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 82.600 114.600 -bk-bl-ct 45.600 113.170 -bl-bk-cm 45.600 113.170 -bl-bk-cn 45.600 113.170 -bl-bm-cw 45.600 113.170 -bl-bm-da 45.600 113.170 -bl-bn-db 49.300 107.800 -bm-bl-bn 82.600 114.600 -bm-bl-ct 45.600 113.170 -bn-bl-ct 63.300 109.110 -bt-an-bu 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cm-bk-cn 38.700 109.440 -cw-bm-da 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bn-db 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.82001 0.09300 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/35/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/35/vacuum_stxat.mol2 deleted file mode 100644 index 34317e8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/vacuum_stxat.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.368 -12.037 ca 1 LIG 0.007716 - 2 C2 -6.482 11.810 -10.751 ca 1 LIG -0.225848 - 3 C3 -7.727 10.575 -13.029 ca 1 LIG -0.205966 - 4 C4 -7.018 11.771 -13.129 ca 1 LIG -0.190922 - 5 C5 -7.817 10.014 -11.752 ca 1 LIG 0.071315 - 6 C6 -7.224 10.624 -10.602 ca 1 LIG 0.057378 - 7 C7 -7.604 9.751 -9.507 cc 1 LIG 0.102372 - 8 N1 -8.283 8.744 -9.981 nd 1 LIG -0.422040 - 9 N2 -8.417 8.870 -11.295 na 1 LIG -0.024583 - 10 C8 -7.330 9.885 -8.020 c3 1 LIG 0.032873 - 11 N3 -4.342 13.653 -11.795 nj 1 LIG -0.344474 - 12 C9 -5.611 13.640 -12.259 c 1 LIG 0.675806 - 13 O1 -6.104 14.577 -12.883 o 1 LIG -0.608825 - 14 C10 -5.960 10.485 -7.734 ca 1 LIG 0.092022 - 15 C11 -4.808 9.767 -8.051 ca 1 LIG -0.196412 - 16 C12 -3.555 10.319 -7.802 ca 1 LIG -0.194967 - 17 C13 -3.447 11.593 -7.235 ca 1 LIG 0.105745 - 18 C14 -4.603 12.307 -6.915 ca 1 LIG -0.194967 - 19 C15 -5.856 11.756 -7.161 ca 1 LIG -0.196412 - 20 C16 -2.102 12.184 -6.971 cc 1 LIG 0.035130 - 21 C17 -1.771 13.439 -6.470 cd 1 LIG -0.193160 - 22 N4 -0.435 13.495 -6.410 na 1 LIG 0.225922 - 23 N5 0.171 12.411 -6.807 nd 1 LIG -0.438420 - 24 C18 -0.803 11.594 -7.176 cc 1 LIG -0.015981 - 25 C19 0.377 14.614 -5.958 c3 1 LIG -0.203684 - 26 C20 -3.442 12.536 -11.395 cy 1 LIG -0.047488 - 27 C21 -2.323 13.614 -11.407 cy 1 LIG 0.154137 - 28 C22 -3.296 14.682 -11.959 cy 1 LIG -0.047488 - 29 O2 -1.738 13.936 -10.156 oh 1 LIG -0.682559 - 30 H1 -6.018 12.292 -9.899 ha 1 LIG 0.168655 - 31 H2 -8.178 10.116 -13.894 ha 1 LIG 0.139186 - 32 H3 -6.921 12.237 -14.098 ha 1 LIG 0.148812 - 33 H4 -8.918 8.168 -11.830 hn 1 LIG 0.283396 - 34 H5 -8.093 10.538 -7.592 hc 1 LIG 0.040037 - 35 H6 -7.433 8.922 -7.514 hc 1 LIG 0.040037 - 36 H7 -4.889 8.784 -8.495 ha 1 LIG 0.138081 - 37 H8 -2.664 9.759 -8.048 ha 1 LIG 0.136650 - 38 H9 -4.524 13.289 -6.473 ha 1 LIG 0.136650 - 39 H10 -6.746 12.313 -6.915 ha 1 LIG 0.138081 - 40 H11 -2.373 14.279 -6.162 h4 1 LIG 0.149351 - 41 H12 -0.600 10.605 -7.565 h4 1 LIG 0.144439 - 42 H13 -0.250 15.451 -5.652 h1 1 LIG 0.104713 - 43 H14 1.034 14.938 -6.766 h1 1 LIG 0.104713 - 44 H15 0.993 14.299 -5.115 h1 1 LIG 0.104713 - 45 H16 -3.585 12.047 -10.427 h1 1 LIG 0.092719 - 46 H17 -3.401 11.826 -12.229 h1 1 LIG 0.092719 - 47 H18 -1.494 13.380 -12.079 h1 1 LIG 0.054776 - 48 H19 -3.241 14.906 -13.015 h1 1 LIG 0.092719 - 49 H20 -3.349 15.597 -11.368 h1 1 LIG 0.092719 - 50 H21 -1.033 13.312 -9.964 ho 1 LIG 0.470613 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 45 1 - 48 26 46 1 - 49 27 28 1 - 50 27 29 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/35/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/35/vacuum_sybyl.mol2 deleted file mode 100644 index cc141dd..0000000 --- a/atm/cdk8/002_ffengine/forcefield/35/vacuum_sybyl.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.389 12.368 -12.037 C.aa 1 LIG 0.007716 - 2 C2 -6.482 11.810 -10.751 C.ab 1 LIG -0.225848 - 3 C3 -7.727 10.575 -13.029 C.ad 1 LIG -0.205966 - 4 C4 -7.018 11.771 -13.129 C.ae 1 LIG -0.190922 - 5 C5 -7.817 10.014 -11.752 C.af 1 LIG 0.071315 - 6 C6 -7.224 10.624 -10.602 C.ah 1 LIG 0.057378 - 7 C7 -7.604 9.751 -9.507 C.ai 1 LIG 0.102372 - 8 N1 -8.283 8.744 -9.981 N.aj 1 LIG -0.422040 - 9 N2 -8.417 8.870 -11.295 N.ak 1 LIG -0.024583 - 10 C8 -7.330 9.885 -8.020 C.an 1 LIG 0.032873 - 11 N3 -4.342 13.653 -11.795 N.ao 1 LIG -0.344474 - 12 C9 -5.611 13.640 -12.259 C.ap 1 LIG 0.675806 - 13 O1 -6.104 14.577 -12.883 O.aq 1 LIG -0.608825 - 14 C10 -5.960 10.485 -7.734 C.av 1 LIG 0.092022 - 15 C11 -4.808 9.767 -8.051 C.aw 1 LIG -0.196412 - 16 C12 -3.555 10.319 -7.802 C.ax 1 LIG -0.194967 - 17 C13 -3.447 11.593 -7.235 C.ay 1 LIG 0.105745 - 18 C14 -4.603 12.307 -6.915 C.az 1 LIG -0.194967 - 19 C15 -5.856 11.756 -7.161 C.bb 1 LIG -0.196412 - 20 C16 -2.102 12.184 -6.971 C.bc 1 LIG 0.035130 - 21 C17 -1.771 13.439 -6.470 C.bd 1 LIG -0.193160 - 22 N4 -0.435 13.495 -6.410 N.bf 1 LIG 0.225922 - 23 N5 0.171 12.411 -6.807 N.bg 1 LIG -0.438420 - 24 C18 -0.803 11.594 -7.176 C.bh 1 LIG -0.015981 - 25 C19 0.377 14.614 -5.958 C.bj 1 LIG -0.203684 - 26 C20 -3.442 12.536 -11.395 C.bk 1 LIG -0.047488 - 27 C21 -2.323 13.614 -11.407 C.bl 1 LIG 0.154137 - 28 C22 -3.296 14.682 -11.959 C.bm 1 LIG -0.047488 - 29 O2 -1.738 13.936 -10.156 O.bn 1 LIG -0.682559 - 30 H1 -6.018 12.292 -9.899 H.bo 1 LIG 0.168655 - 31 H2 -8.178 10.116 -13.894 H.bp 1 LIG 0.139186 - 32 H3 -6.921 12.237 -14.098 H.bq 1 LIG 0.148812 - 33 H4 -8.918 8.168 -11.830 H.bs 1 LIG 0.283396 - 34 H5 -8.093 10.538 -7.592 H.bt 1 LIG 0.040037 - 35 H6 -7.433 8.922 -7.514 H.bu 1 LIG 0.040037 - 36 H7 -4.889 8.784 -8.495 H.bv 1 LIG 0.138081 - 37 H8 -2.664 9.759 -8.048 H.bw 1 LIG 0.136650 - 38 H9 -4.524 13.289 -6.473 H.bx 1 LIG 0.136650 - 39 H10 -6.746 12.313 -6.915 H.by 1 LIG 0.138081 - 40 H11 -2.373 14.279 -6.162 H.bz 1 LIG 0.149351 - 41 H12 -0.600 10.605 -7.565 H.cb 1 LIG 0.144439 - 42 H13 -0.250 15.451 -5.652 H.ci 1 LIG 0.104713 - 43 H14 1.034 14.938 -6.766 H.cj 1 LIG 0.104713 - 44 H15 0.993 14.299 -5.115 H.ck 1 LIG 0.104713 - 45 H16 -3.585 12.047 -10.427 H.cm 1 LIG 0.092719 - 46 H17 -3.401 11.826 -12.229 H.cn 1 LIG 0.092719 - 47 H18 -1.494 13.380 -12.079 H.ct 1 LIG 0.054776 - 48 H19 -3.241 14.906 -13.015 H.cw 1 LIG 0.092719 - 49 H20 -3.349 15.597 -11.368 H.da 1 LIG 0.092719 - 50 H21 -1.033 13.312 -9.964 H.db 1 LIG 0.470613 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 45 1 - 48 26 46 1 - 49 27 28 1 - 50 27 29 1 - 51 27 47 1 - 52 28 48 1 - 53 28 49 1 - 54 29 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/36/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/36/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/36/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/36/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/36/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/36/L2.frcmod deleted file mode 100644 index 2832e83..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/L2.frcmod +++ /dev/null @@ -1,438 +0,0 @@ -Force Field parameters of IIIQUEYXCDAEGD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 217.200 1.558 -bk-cn 379.300 1.095 -bk-ct 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 294.800 1.422 -bl-cw 379.300 1.095 -bm-da 379.300 1.095 -bm-db 379.300 1.095 -bn-bo 284.800 1.432 -bo-dc 375.900 1.097 -bo-dd 375.900 1.097 -bo-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cn 60.400 111.560 -ao-bk-ct 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-da 60.400 111.560 -ao-bm-db 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 82.300 114.710 -bk-bl-cw 45.600 113.170 -bl-bk-cn 45.600 113.170 -bl-bk-ct 45.600 113.170 -bl-bm-da 45.600 113.170 -bl-bm-db 45.600 113.170 -bl-bn-bo 67.100 110.360 -bm-bl-bn 82.300 114.710 -bm-bl-cw 45.600 113.170 -bn-bl-cw 62.900 109.230 -bn-bo-dc 62.400 109.780 -bn-bo-dd 62.400 109.780 -bn-bo-de 62.400 109.780 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.700 109.440 -da-bm-db 38.700 109.440 -dc-bo-dd 38.800 108.460 -dc-bo-de 38.800 108.460 -dd-bo-de 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bo 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-de 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-bo 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/36/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/36/L2.mol2 deleted file mode 100644 index fd229a8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/L2.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -L2 -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.399 12.355 -12.017 aa 1 L2 0.007813 - 2 C2 -6.563 11.783 -10.736 ab 1 L2 -0.227509 - 3 C3 -7.734 10.569 -13.037 ad 1 L2 -0.205398 - 4 C4 -6.998 11.756 -13.128 ae 1 L2 -0.190980 - 5 C5 -7.825 9.997 -11.759 af 1 L2 0.071668 - 6 C6 -7.260 10.606 -10.616 ah 1 L2 0.054937 - 7 C7 -7.620 9.738 -9.522 ai 1 L2 0.102771 - 8 N1 -8.274 8.717 -9.990 aj 1 L2 -0.418048 - 9 N2 -8.412 8.848 -11.303 ak 1 L2 -0.023386 - 10 C8 -7.340 9.893 -8.032 an 1 L2 0.035618 - 11 N3 -4.545 13.862 -11.371 ao 1 L2 -0.344197 - 12 C9 -5.598 13.647 -12.181 ap 1 L2 0.675946 - 13 O1 -5.919 14.471 -13.042 aq 1 L2 -0.609704 - 14 C10 -5.959 10.485 -7.737 av 1 L2 0.094401 - 15 C11 -5.847 11.754 -7.159 aw 1 L2 -0.193413 - 16 C12 -4.591 12.302 -6.914 ax 1 L2 -0.194548 - 17 C13 -3.439 11.582 -7.237 ay 1 L2 0.106397 - 18 C14 -3.553 10.308 -7.807 az 1 L2 -0.194548 - 19 C15 -4.808 9.763 -8.056 bb 1 L2 -0.193413 - 20 C16 -2.090 12.160 -6.978 bc 1 L2 0.035600 - 21 C17 -1.739 13.413 -6.488 bd 1 L2 -0.192853 - 22 N4 -0.398 13.448 -6.431 bf 1 L2 0.225965 - 23 N5 0.187 12.349 -6.820 bg 1 L2 -0.439356 - 24 C18 -0.804 11.547 -7.177 bh 1 L2 -0.016051 - 25 C19 0.442 14.558 -5.986 bj 1 L2 -0.203642 - 26 C20 -3.704 15.041 -11.245 bk 1 L2 -0.045430 - 27 C21 -3.169 14.387 -9.971 bl 1 L2 0.126444 - 28 C22 -4.167 13.252 -10.098 bm 1 L2 -0.045430 - 29 O2 -1.834 13.916 -10.071 bn 1 L2 -0.412186 - 30 C23 -0.862 14.948 -10.150 bo 1 L2 0.067147 - 31 H1 -6.197 12.241 -9.878 bp 1 L2 0.165475 - 32 H2 -8.195 10.121 -13.898 bq 1 L2 0.139981 - 33 H3 -6.880 12.221 -14.105 bs 1 L2 0.148722 - 34 H4 -8.905 8.145 -11.837 bt 1 L2 0.284698 - 35 H5 -8.107 10.537 -7.597 bu 1 L2 0.036574 - 36 H6 -7.445 8.930 -7.534 bv 1 L2 0.036574 - 37 H7 -6.732 12.315 -6.906 bw 1 L2 0.136257 - 38 H8 -4.510 13.284 -6.475 bx 1 L2 0.136359 - 39 H9 -2.665 9.744 -8.057 by 1 L2 0.136359 - 40 H10 -4.889 8.781 -8.501 bz 1 L2 0.136257 - 41 H11 -2.330 14.263 -6.186 cb 1 L2 0.149943 - 42 H12 -0.625 10.549 -7.551 ci 1 L2 0.142665 - 43 H13 -0.168 15.407 -5.682 cj 1 L2 0.104635 - 44 H14 1.105 14.872 -6.796 ck 1 L2 0.104635 - 45 H15 1.056 14.242 -5.138 cm 1 L2 0.104635 - 46 H16 -2.955 15.293 -11.995 cn 1 L2 0.092862 - 47 H17 -4.409 15.841 -11.059 ct 1 L2 0.092862 - 48 H18 -3.275 14.975 -9.061 cw 1 L2 0.057225 - 49 H19 -5.012 13.471 -9.466 da 1 L2 0.092862 - 50 H20 -3.793 12.232 -10.036 db 1 L2 0.092862 - 51 H21 0.126 14.502 -10.251 dc 1 L2 0.050980 - 52 H22 -0.864 15.565 -9.252 dd 1 L2 0.050980 - 53 H23 -1.019 15.593 -11.017 de 1 L2 0.050980 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 29 1 - 51 27 48 1 - 52 28 49 1 - 53 28 50 1 - 54 29 30 1 - 55 30 51 1 - 56 30 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/36/leaprc_header b/atm/cdk8/002_ffengine/forcefield/36/leaprc_header deleted file mode 100644 index ff8a0be..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/leaprc_header +++ /dev/null @@ -1,56 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/36/ligand.ac b/atm/cdk8/002_ffengine/forcefield/36/ligand.ac deleted file mode 100644 index 8579f07..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/ligand.ac +++ /dev/null @@ -1,112 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H23 C23 N5 O2 -ATOM 1 C1 MOL 1 -6.399 12.355 -12.017 0.000000 ca -ATOM 2 C2 MOL 1 -6.563 11.783 -10.736 0.000000 ca -ATOM 3 C3 MOL 1 -7.734 10.569 -13.037 0.000000 ca -ATOM 4 C4 MOL 1 -6.998 11.756 -13.128 0.000000 ca -ATOM 5 C5 MOL 1 -7.825 9.997 -11.759 0.000000 ca -ATOM 6 C6 MOL 1 -7.260 10.606 -10.616 0.000000 ca -ATOM 7 C7 MOL 1 -7.620 9.738 -9.522 0.000000 cc -ATOM 8 N1 MOL 1 -8.274 8.717 -9.990 0.000000 nd -ATOM 9 N2 MOL 1 -8.412 8.848 -11.303 0.000000 na -ATOM 10 C8 MOL 1 -7.340 9.893 -8.032 0.000000 c3 -ATOM 11 N3 MOL 1 -4.545 13.862 -11.371 0.000000 nj -ATOM 12 C9 MOL 1 -5.598 13.647 -12.181 0.000000 c -ATOM 13 O1 MOL 1 -5.919 14.471 -13.042 0.000000 o -ATOM 14 C10 MOL 1 -5.959 10.485 -7.737 0.000000 ca -ATOM 15 C11 MOL 1 -5.847 11.754 -7.159 0.000000 ca -ATOM 16 C12 MOL 1 -4.591 12.302 -6.914 0.000000 ca -ATOM 17 C13 MOL 1 -3.439 11.582 -7.237 0.000000 ca -ATOM 18 C14 MOL 1 -3.553 10.308 -7.807 0.000000 ca -ATOM 19 C15 MOL 1 -4.808 9.763 -8.056 0.000000 ca -ATOM 20 C16 MOL 1 -2.090 12.160 -6.978 0.000000 cc -ATOM 21 C17 MOL 1 -1.739 13.413 -6.488 0.000000 cd -ATOM 22 N4 MOL 1 -0.398 13.448 -6.431 0.000000 na -ATOM 23 N5 MOL 1 0.187 12.349 -6.820 0.000000 nd -ATOM 24 C18 MOL 1 -0.804 11.547 -7.177 0.000000 cc -ATOM 25 C19 MOL 1 0.442 14.558 -5.986 0.000000 c3 -ATOM 26 C20 MOL 1 -3.704 15.041 -11.245 0.000000 cy -ATOM 27 C21 MOL 1 -3.169 14.387 -9.971 0.000000 cy -ATOM 28 C22 MOL 1 -4.167 13.252 -10.098 0.000000 cy -ATOM 29 O2 MOL 1 -1.834 13.916 -10.071 0.000000 os -ATOM 30 C23 MOL 1 -0.862 14.948 -10.150 0.000000 c3 -ATOM 31 H1 MOL 1 -6.197 12.241 -9.878 0.000000 ha -ATOM 32 H2 MOL 1 -8.195 10.121 -13.898 0.000000 ha -ATOM 33 H3 MOL 1 -6.880 12.221 -14.105 0.000000 ha -ATOM 34 H4 MOL 1 -8.905 8.145 -11.837 0.000000 hn -ATOM 35 H5 MOL 1 -8.107 10.537 -7.597 0.000000 hc -ATOM 36 H6 MOL 1 -7.445 8.930 -7.534 0.000000 hc -ATOM 37 H7 MOL 1 -6.732 12.315 -6.906 0.000000 ha -ATOM 38 H8 MOL 1 -4.510 13.284 -6.475 0.000000 ha -ATOM 39 H9 MOL 1 -2.665 9.744 -8.057 0.000000 ha -ATOM 40 H10 MOL 1 -4.889 8.781 -8.501 0.000000 ha -ATOM 41 H11 MOL 1 -2.330 14.263 -6.186 0.000000 h4 -ATOM 42 H12 MOL 1 -0.625 10.549 -7.551 0.000000 h4 -ATOM 43 H13 MOL 1 -0.168 15.407 -5.682 0.000000 h1 -ATOM 44 H14 MOL 1 1.105 14.872 -6.796 0.000000 h1 -ATOM 45 H15 MOL 1 1.056 14.242 -5.138 0.000000 h1 -ATOM 46 H16 MOL 1 -2.955 15.293 -11.995 0.000000 h1 -ATOM 47 H17 MOL 1 -4.409 15.841 -11.059 0.000000 h1 -ATOM 48 H18 MOL 1 -3.275 14.975 -9.061 0.000000 h1 -ATOM 49 H19 MOL 1 -5.012 13.471 -9.466 0.000000 h1 -ATOM 50 H20 MOL 1 -3.793 12.232 -10.036 0.000000 h1 -ATOM 51 H21 MOL 1 0.126 14.502 -10.251 0.000000 h1 -ATOM 52 H22 MOL 1 -0.864 15.565 -9.252 0.000000 h1 -ATOM 53 H23 MOL 1 -1.019 15.593 -11.017 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 31 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 32 1 C3 H2 -BOND 9 4 33 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 34 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 35 1 C8 H5 -BOND 19 10 36 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 28 1 N3 C22 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 37 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 38 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 39 1 C14 H9 -BOND 34 19 40 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 41 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 42 1 C18 H12 -BOND 43 25 43 1 C19 H13 -BOND 44 25 44 1 C19 H14 -BOND 45 25 45 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 46 1 C20 H16 -BOND 48 26 47 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 29 1 C21 O2 -BOND 51 27 48 1 C21 H18 -BOND 52 28 49 1 C22 H19 -BOND 53 28 50 1 C22 H20 -BOND 54 29 30 1 O2 C23 -BOND 55 30 51 1 C23 H21 -BOND 56 30 52 1 C23 H22 -BOND 57 30 53 1 C23 H23 diff --git a/atm/cdk8/002_ffengine/forcefield/36/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/36/ligand.stxff deleted file mode 100644 index 78b4bc2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/ligand.stxff +++ /dev/null @@ -1,178 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nj LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cy LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c nj harmonic 1.401 328.20 gaff nan nan -bondterm cy nj harmonic 1.475 251.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm cy cy harmonic 1.558 217.20 gaff nan nan -bondterm cy h1 harmonic 1.095 379.30 gaff nan nan -bondterm cy os harmonic 1.422 294.80 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c nj harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm nj c o harmonic 133.060 108.300 gaff nan nan -angleterm cy cy nj harmonic 88.640 92.300 gaff nan nan -angleterm h1 cy nj harmonic 111.560 60.400 gaff nan nan -angleterm c nj cy harmonic 94.020 73.100 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm cy nj cy harmonic 94.550 71.100 gaff nan nan -angleterm cy cy cy harmonic 88.440 71.900 gaff nan nan -angleterm cy cy os harmonic 114.710 82.300 gaff nan nan -angleterm cy cy h1 harmonic 113.170 45.600 gaff nan nan -angleterm c3 os cy harmonic 110.360 67.100 gaff nan nan -angleterm h1 cy os harmonic 109.230 62.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm h1 cy h1 harmonic 109.440 38.700 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nj c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm nj cy cy os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cy cy os c3 amber 0.0000 -0.1600 0.2400 0.0000 gaff nan nan -dihedralterm h1 c3 os cy amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm h1 cy cy os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c cy nj cy amber 1.1 gaff nan nan -improperterm ca nj c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/36/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/36/vacuum.frcmod deleted file mode 100644 index 2832e83..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/vacuum.frcmod +++ /dev/null @@ -1,438 +0,0 @@ -Force Field parameters of IIIQUEYXCDAEGD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 217.200 1.558 -bk-cn 379.300 1.095 -bk-ct 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 294.800 1.422 -bl-cw 379.300 1.095 -bm-da 379.300 1.095 -bm-db 379.300 1.095 -bn-bo 284.800 1.432 -bo-dc 375.900 1.097 -bo-dd 375.900 1.097 -bo-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cn 60.400 111.560 -ao-bk-ct 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-da 60.400 111.560 -ao-bm-db 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 82.300 114.710 -bk-bl-cw 45.600 113.170 -bl-bk-cn 45.600 113.170 -bl-bk-ct 45.600 113.170 -bl-bm-da 45.600 113.170 -bl-bm-db 45.600 113.170 -bl-bn-bo 67.100 110.360 -bm-bl-bn 82.300 114.710 -bm-bl-cw 45.600 113.170 -bn-bl-cw 62.900 109.230 -bn-bo-dc 62.400 109.780 -bn-bo-dd 62.400 109.780 -bn-bo-de 62.400 109.780 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.700 109.440 -da-bm-db 38.700 109.440 -dc-bo-dd 38.800 108.460 -dc-bo-de 38.800 108.460 -dd-bo-de 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bo 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-de 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-bo 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/36/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/36/vacuum.mol2 deleted file mode 100644 index 3d11e65..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/vacuum.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.399 12.355 -12.017 aa 1 LIG 0.007813 - 2 C2 -6.563 11.783 -10.736 ab 1 LIG -0.227509 - 3 C3 -7.734 10.569 -13.037 ad 1 LIG -0.205398 - 4 C4 -6.998 11.756 -13.128 ae 1 LIG -0.190980 - 5 C5 -7.825 9.997 -11.759 af 1 LIG 0.071668 - 6 C6 -7.260 10.606 -10.616 ah 1 LIG 0.054937 - 7 C7 -7.620 9.738 -9.522 ai 1 LIG 0.102771 - 8 N1 -8.274 8.717 -9.990 aj 1 LIG -0.418048 - 9 N2 -8.412 8.848 -11.303 ak 1 LIG -0.023386 - 10 C8 -7.340 9.893 -8.032 an 1 LIG 0.035618 - 11 N3 -4.545 13.862 -11.371 ao 1 LIG -0.344197 - 12 C9 -5.598 13.647 -12.181 ap 1 LIG 0.675946 - 13 O1 -5.919 14.471 -13.042 aq 1 LIG -0.609704 - 14 C10 -5.959 10.485 -7.737 av 1 LIG 0.094401 - 15 C11 -5.847 11.754 -7.159 aw 1 LIG -0.193413 - 16 C12 -4.591 12.302 -6.914 ax 1 LIG -0.194548 - 17 C13 -3.439 11.582 -7.237 ay 1 LIG 0.106397 - 18 C14 -3.553 10.308 -7.807 az 1 LIG -0.194548 - 19 C15 -4.808 9.763 -8.056 bb 1 LIG -0.193413 - 20 C16 -2.090 12.160 -6.978 bc 1 LIG 0.035600 - 21 C17 -1.739 13.413 -6.488 bd 1 LIG -0.192853 - 22 N4 -0.398 13.448 -6.431 bf 1 LIG 0.225965 - 23 N5 0.187 12.349 -6.820 bg 1 LIG -0.439356 - 24 C18 -0.804 11.547 -7.177 bh 1 LIG -0.016051 - 25 C19 0.442 14.558 -5.986 bj 1 LIG -0.203642 - 26 C20 -3.704 15.041 -11.245 bk 1 LIG -0.045430 - 27 C21 -3.169 14.387 -9.971 bl 1 LIG 0.126444 - 28 C22 -4.167 13.252 -10.098 bm 1 LIG -0.045430 - 29 O2 -1.834 13.916 -10.071 bn 1 LIG -0.412186 - 30 C23 -0.862 14.948 -10.150 bo 1 LIG 0.067147 - 31 H1 -6.197 12.241 -9.878 bp 1 LIG 0.165475 - 32 H2 -8.195 10.121 -13.898 bq 1 LIG 0.139981 - 33 H3 -6.880 12.221 -14.105 bs 1 LIG 0.148722 - 34 H4 -8.905 8.145 -11.837 bt 1 LIG 0.284698 - 35 H5 -8.107 10.537 -7.597 bu 1 LIG 0.036574 - 36 H6 -7.445 8.930 -7.534 bv 1 LIG 0.036574 - 37 H7 -6.732 12.315 -6.906 bw 1 LIG 0.136257 - 38 H8 -4.510 13.284 -6.475 bx 1 LIG 0.136359 - 39 H9 -2.665 9.744 -8.057 by 1 LIG 0.136359 - 40 H10 -4.889 8.781 -8.501 bz 1 LIG 0.136257 - 41 H11 -2.330 14.263 -6.186 cb 1 LIG 0.149943 - 42 H12 -0.625 10.549 -7.551 ci 1 LIG 0.142665 - 43 H13 -0.168 15.407 -5.682 cj 1 LIG 0.104635 - 44 H14 1.105 14.872 -6.796 ck 1 LIG 0.104635 - 45 H15 1.056 14.242 -5.138 cm 1 LIG 0.104635 - 46 H16 -2.955 15.293 -11.995 cn 1 LIG 0.092862 - 47 H17 -4.409 15.841 -11.059 ct 1 LIG 0.092862 - 48 H18 -3.275 14.975 -9.061 cw 1 LIG 0.057225 - 49 H19 -5.012 13.471 -9.466 da 1 LIG 0.092862 - 50 H20 -3.793 12.232 -10.036 db 1 LIG 0.092862 - 51 H21 0.126 14.502 -10.251 dc 1 LIG 0.050980 - 52 H22 -0.864 15.565 -9.252 dd 1 LIG 0.050980 - 53 H23 -1.019 15.593 -11.017 de 1 LIG 0.050980 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 29 1 - 51 27 48 1 - 52 28 49 1 - 53 28 50 1 - 54 29 30 1 - 55 30 51 1 - 56 30 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/36/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/36/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/36/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/36/vacuum_gaff.frcmod deleted file mode 100644 index 2832e83..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/vacuum_gaff.frcmod +++ /dev/null @@ -1,438 +0,0 @@ -Force Field parameters of IIIQUEYXCDAEGD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 328.200 1.401 -ao-bk 251.900 1.475 -ao-bm 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 217.200 1.558 -bk-cn 379.300 1.095 -bk-ct 379.300 1.095 -bl-bm 217.200 1.558 -bl-bn 294.800 1.422 -bl-cw 379.300 1.095 -bm-da 379.300 1.095 -bm-db 379.300 1.095 -bn-bo 284.800 1.432 -bo-dc 375.900 1.097 -bo-dd 375.900 1.097 -bo-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bk-bl 92.300 88.640 -ao-bk-cn 60.400 111.560 -ao-bk-ct 60.400 111.560 -ao-bm-bl 92.300 88.640 -ao-bm-da 60.400 111.560 -ao-bm-db 60.400 111.560 -ap-ao-bk 73.100 94.020 -ap-ao-bm 73.100 94.020 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bm 71.100 94.550 -bk-bl-bm 71.900 88.440 -bk-bl-bn 82.300 114.710 -bk-bl-cw 45.600 113.170 -bl-bk-cn 45.600 113.170 -bl-bk-ct 45.600 113.170 -bl-bm-da 45.600 113.170 -bl-bm-db 45.600 113.170 -bl-bn-bo 67.100 110.360 -bm-bl-bn 82.300 114.710 -bm-bl-cw 45.600 113.170 -bn-bl-cw 62.900 109.230 -bn-bo-dc 62.400 109.780 -bn-bo-dd 62.400 109.780 -bn-bo-de 62.400 109.780 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.700 109.440 -da-bm-db 38.700 109.440 -dc-bo-dd 38.800 108.460 -dc-bo-de 38.800 108.460 -dd-bo-de 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bm-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bm-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bo 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-de 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-bo 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/36/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/36/vacuum_stxat.mol2 deleted file mode 100644 index 3d970c9..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/vacuum_stxat.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.399 12.355 -12.017 ca 1 LIG 0.007813 - 2 C2 -6.563 11.783 -10.736 ca 1 LIG -0.227509 - 3 C3 -7.734 10.569 -13.037 ca 1 LIG -0.205398 - 4 C4 -6.998 11.756 -13.128 ca 1 LIG -0.190980 - 5 C5 -7.825 9.997 -11.759 ca 1 LIG 0.071668 - 6 C6 -7.260 10.606 -10.616 ca 1 LIG 0.054937 - 7 C7 -7.620 9.738 -9.522 cc 1 LIG 0.102771 - 8 N1 -8.274 8.717 -9.990 nd 1 LIG -0.418048 - 9 N2 -8.412 8.848 -11.303 na 1 LIG -0.023386 - 10 C8 -7.340 9.893 -8.032 c3 1 LIG 0.035618 - 11 N3 -4.545 13.862 -11.371 nj 1 LIG -0.344197 - 12 C9 -5.598 13.647 -12.181 c 1 LIG 0.675946 - 13 O1 -5.919 14.471 -13.042 o 1 LIG -0.609704 - 14 C10 -5.959 10.485 -7.737 ca 1 LIG 0.094401 - 15 C11 -5.847 11.754 -7.159 ca 1 LIG -0.193413 - 16 C12 -4.591 12.302 -6.914 ca 1 LIG -0.194548 - 17 C13 -3.439 11.582 -7.237 ca 1 LIG 0.106397 - 18 C14 -3.553 10.308 -7.807 ca 1 LIG -0.194548 - 19 C15 -4.808 9.763 -8.056 ca 1 LIG -0.193413 - 20 C16 -2.090 12.160 -6.978 cc 1 LIG 0.035600 - 21 C17 -1.739 13.413 -6.488 cd 1 LIG -0.192853 - 22 N4 -0.398 13.448 -6.431 na 1 LIG 0.225965 - 23 N5 0.187 12.349 -6.820 nd 1 LIG -0.439356 - 24 C18 -0.804 11.547 -7.177 cc 1 LIG -0.016051 - 25 C19 0.442 14.558 -5.986 c3 1 LIG -0.203642 - 26 C20 -3.704 15.041 -11.245 cy 1 LIG -0.045430 - 27 C21 -3.169 14.387 -9.971 cy 1 LIG 0.126444 - 28 C22 -4.167 13.252 -10.098 cy 1 LIG -0.045430 - 29 O2 -1.834 13.916 -10.071 os 1 LIG -0.412186 - 30 C23 -0.862 14.948 -10.150 c3 1 LIG 0.067147 - 31 H1 -6.197 12.241 -9.878 ha 1 LIG 0.165475 - 32 H2 -8.195 10.121 -13.898 ha 1 LIG 0.139981 - 33 H3 -6.880 12.221 -14.105 ha 1 LIG 0.148722 - 34 H4 -8.905 8.145 -11.837 hn 1 LIG 0.284698 - 35 H5 -8.107 10.537 -7.597 hc 1 LIG 0.036574 - 36 H6 -7.445 8.930 -7.534 hc 1 LIG 0.036574 - 37 H7 -6.732 12.315 -6.906 ha 1 LIG 0.136257 - 38 H8 -4.510 13.284 -6.475 ha 1 LIG 0.136359 - 39 H9 -2.665 9.744 -8.057 ha 1 LIG 0.136359 - 40 H10 -4.889 8.781 -8.501 ha 1 LIG 0.136257 - 41 H11 -2.330 14.263 -6.186 h4 1 LIG 0.149943 - 42 H12 -0.625 10.549 -7.551 h4 1 LIG 0.142665 - 43 H13 -0.168 15.407 -5.682 h1 1 LIG 0.104635 - 44 H14 1.105 14.872 -6.796 h1 1 LIG 0.104635 - 45 H15 1.056 14.242 -5.138 h1 1 LIG 0.104635 - 46 H16 -2.955 15.293 -11.995 h1 1 LIG 0.092862 - 47 H17 -4.409 15.841 -11.059 h1 1 LIG 0.092862 - 48 H18 -3.275 14.975 -9.061 h1 1 LIG 0.057225 - 49 H19 -5.012 13.471 -9.466 h1 1 LIG 0.092862 - 50 H20 -3.793 12.232 -10.036 h1 1 LIG 0.092862 - 51 H21 0.126 14.502 -10.251 h1 1 LIG 0.050980 - 52 H22 -0.864 15.565 -9.252 h1 1 LIG 0.050980 - 53 H23 -1.019 15.593 -11.017 h1 1 LIG 0.050980 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 29 1 - 51 27 48 1 - 52 28 49 1 - 53 28 50 1 - 54 29 30 1 - 55 30 51 1 - 56 30 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/36/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/36/vacuum_sybyl.mol2 deleted file mode 100644 index 9ed20bc..0000000 --- a/atm/cdk8/002_ffengine/forcefield/36/vacuum_sybyl.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.399 12.355 -12.017 C.aa 1 LIG 0.007813 - 2 C2 -6.563 11.783 -10.736 C.ab 1 LIG -0.227509 - 3 C3 -7.734 10.569 -13.037 C.ad 1 LIG -0.205398 - 4 C4 -6.998 11.756 -13.128 C.ae 1 LIG -0.190980 - 5 C5 -7.825 9.997 -11.759 C.af 1 LIG 0.071668 - 6 C6 -7.260 10.606 -10.616 C.ah 1 LIG 0.054937 - 7 C7 -7.620 9.738 -9.522 C.ai 1 LIG 0.102771 - 8 N1 -8.274 8.717 -9.990 N.aj 1 LIG -0.418048 - 9 N2 -8.412 8.848 -11.303 N.ak 1 LIG -0.023386 - 10 C8 -7.340 9.893 -8.032 C.an 1 LIG 0.035618 - 11 N3 -4.545 13.862 -11.371 N.ao 1 LIG -0.344197 - 12 C9 -5.598 13.647 -12.181 C.ap 1 LIG 0.675946 - 13 O1 -5.919 14.471 -13.042 O.aq 1 LIG -0.609704 - 14 C10 -5.959 10.485 -7.737 C.av 1 LIG 0.094401 - 15 C11 -5.847 11.754 -7.159 C.aw 1 LIG -0.193413 - 16 C12 -4.591 12.302 -6.914 C.ax 1 LIG -0.194548 - 17 C13 -3.439 11.582 -7.237 C.ay 1 LIG 0.106397 - 18 C14 -3.553 10.308 -7.807 C.az 1 LIG -0.194548 - 19 C15 -4.808 9.763 -8.056 C.bb 1 LIG -0.193413 - 20 C16 -2.090 12.160 -6.978 C.bc 1 LIG 0.035600 - 21 C17 -1.739 13.413 -6.488 C.bd 1 LIG -0.192853 - 22 N4 -0.398 13.448 -6.431 N.bf 1 LIG 0.225965 - 23 N5 0.187 12.349 -6.820 N.bg 1 LIG -0.439356 - 24 C18 -0.804 11.547 -7.177 C.bh 1 LIG -0.016051 - 25 C19 0.442 14.558 -5.986 C.bj 1 LIG -0.203642 - 26 C20 -3.704 15.041 -11.245 C.bk 1 LIG -0.045430 - 27 C21 -3.169 14.387 -9.971 C.bl 1 LIG 0.126444 - 28 C22 -4.167 13.252 -10.098 C.bm 1 LIG -0.045430 - 29 O2 -1.834 13.916 -10.071 O.bn 1 LIG -0.412186 - 30 C23 -0.862 14.948 -10.150 C.bo 1 LIG 0.067147 - 31 H1 -6.197 12.241 -9.878 H.bp 1 LIG 0.165475 - 32 H2 -8.195 10.121 -13.898 H.bq 1 LIG 0.139981 - 33 H3 -6.880 12.221 -14.105 H.bs 1 LIG 0.148722 - 34 H4 -8.905 8.145 -11.837 H.bt 1 LIG 0.284698 - 35 H5 -8.107 10.537 -7.597 H.bu 1 LIG 0.036574 - 36 H6 -7.445 8.930 -7.534 H.bv 1 LIG 0.036574 - 37 H7 -6.732 12.315 -6.906 H.bw 1 LIG 0.136257 - 38 H8 -4.510 13.284 -6.475 H.bx 1 LIG 0.136359 - 39 H9 -2.665 9.744 -8.057 H.by 1 LIG 0.136359 - 40 H10 -4.889 8.781 -8.501 H.bz 1 LIG 0.136257 - 41 H11 -2.330 14.263 -6.186 H.cb 1 LIG 0.149943 - 42 H12 -0.625 10.549 -7.551 H.ci 1 LIG 0.142665 - 43 H13 -0.168 15.407 -5.682 H.cj 1 LIG 0.104635 - 44 H14 1.105 14.872 -6.796 H.ck 1 LIG 0.104635 - 45 H15 1.056 14.242 -5.138 H.cm 1 LIG 0.104635 - 46 H16 -2.955 15.293 -11.995 H.cn 1 LIG 0.092862 - 47 H17 -4.409 15.841 -11.059 H.ct 1 LIG 0.092862 - 48 H18 -3.275 14.975 -9.061 H.cw 1 LIG 0.057225 - 49 H19 -5.012 13.471 -9.466 H.da 1 LIG 0.092862 - 50 H20 -3.793 12.232 -10.036 H.db 1 LIG 0.092862 - 51 H21 0.126 14.502 -10.251 H.dc 1 LIG 0.050980 - 52 H22 -0.864 15.565 -9.252 H.dd 1 LIG 0.050980 - 53 H23 -1.019 15.593 -11.017 H.de 1 LIG 0.050980 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 28 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 29 1 - 51 27 48 1 - 52 28 49 1 - 53 28 50 1 - 54 29 30 1 - 55 30 51 1 - 56 30 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/37/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/37/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/37/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/37/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/37/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/37/L2.frcmod deleted file mode 100644 index 319a808..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/L2.frcmod +++ /dev/null @@ -1,441 +0,0 @@ -Force Field parameters of HAMWSFRMPKMULI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-bm 232.500 1.538 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cm 61.500 108.880 -ao-bk-cn 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-ct 46.800 109.800 -bk-bl-cw 46.800 109.800 -bl-bk-cm 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bm-bl-ct 46.800 109.800 -bm-bl-cw 46.800 109.800 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bt-an-bu 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cm-bk-cn 38.800 108.460 -ct-bl-cw 39.000 107.580 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/37/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/37/L2.mol2 deleted file mode 100644 index 4b86825..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/L2.mol2 +++ /dev/null @@ -1,117 +0,0 @@ -@MOLECULE -L2 -52 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.371 12.359 -12.005 aa 1 L2 0.008299 - 2 C2 -6.515 11.806 -10.730 ab 1 L2 -0.229460 - 3 C3 -7.727 10.576 -13.030 ad 1 L2 -0.206270 - 4 C4 -6.992 11.770 -13.122 ae 1 L2 -0.190801 - 5 C5 -7.821 10.009 -11.757 af 1 L2 0.069823 - 6 C6 -7.241 10.618 -10.600 ah 1 L2 0.056850 - 7 C7 -7.613 9.747 -9.512 ai 1 L2 0.101291 - 8 N1 -8.279 8.732 -9.989 aj 1 L2 -0.423223 - 9 N2 -8.414 8.859 -11.300 ak 1 L2 -0.025297 - 10 C8 -7.337 9.887 -8.025 an 1 L2 0.033866 - 11 N3 -4.357 13.720 -11.501 ao 1 L2 -0.346350 - 12 C9 -5.548 13.638 -12.190 ap 1 L2 0.669538 - 13 O1 -5.946 14.527 -12.945 aq 1 L2 -0.629888 - 14 C10 -5.960 10.485 -7.736 av 1 L2 0.090235 - 15 C11 -4.809 9.765 -8.055 aw 1 L2 -0.195116 - 16 C12 -3.552 10.314 -7.805 ax 1 L2 -0.193250 - 17 C13 -3.444 11.589 -7.237 ay 1 L2 0.108310 - 18 C14 -4.595 12.304 -6.914 az 1 L2 -0.193250 - 19 C15 -5.851 11.754 -7.160 bb 1 L2 -0.195116 - 20 C16 -2.101 12.180 -6.973 bc 1 L2 0.036054 - 21 C17 -1.769 13.436 -6.472 bd 1 L2 -0.191211 - 22 N4 -0.434 13.493 -6.412 bf 1 L2 0.226485 - 23 N5 0.169 12.409 -6.809 bg 1 L2 -0.439856 - 24 C18 -0.803 11.591 -7.176 bh 1 L2 -0.016044 - 25 C19 0.382 14.612 -5.958 bj 1 L2 -0.203626 - 26 C20 -3.502 14.908 -11.614 bk 1 L2 0.031994 - 27 C21 -2.198 14.465 -10.924 bl 1 L2 -0.024049 - 28 C22 -2.218 12.942 -10.990 bm 1 L2 -0.024049 - 29 C23 -3.715 12.576 -10.819 bn 1 L2 0.031994 - 30 H1 -6.084 12.289 -9.867 bo 1 L2 0.161787 - 31 H2 -8.182 10.118 -13.903 bp 1 L2 0.138729 - 32 H3 -6.871 12.232 -14.091 bq 1 L2 0.145064 - 33 H4 -8.908 8.152 -11.835 bs 1 L2 0.282852 - 34 H5 -8.102 10.537 -7.594 bt 1 L2 0.036634 - 35 H6 -7.439 8.923 -7.526 bu 1 L2 0.036634 - 36 H7 -4.892 8.782 -8.500 bv 1 L2 0.135036 - 37 H8 -2.661 9.752 -8.052 bw 1 L2 0.137396 - 38 H9 -4.513 13.284 -6.473 bx 1 L2 0.137396 - 39 H10 -6.738 12.315 -6.911 by 1 L2 0.135036 - 40 H11 -2.368 14.276 -6.161 bz 1 L2 0.153021 - 41 H12 -0.600 10.598 -7.561 cb 1 L2 0.141605 - 42 H13 1.042 14.943 -6.763 ci 1 L2 0.104716 - 43 H14 1.003 14.301 -5.116 cj 1 L2 0.104716 - 44 H15 -0.240 15.450 -5.647 ck 1 L2 0.104716 - 45 H16 -3.304 15.151 -12.659 cm 1 L2 0.053104 - 46 H17 -3.945 15.757 -11.094 cn 1 L2 0.053104 - 47 H18 -2.203 14.769 -9.874 ct 1 L2 0.023591 - 48 H19 -1.308 14.909 -11.380 cw 1 L2 0.023591 - 49 H20 -1.832 12.626 -11.965 da 1 L2 0.023591 - 50 H21 -1.551 12.481 -10.252 db 1 L2 0.023591 - 51 H22 -3.942 12.613 -9.755 dc 1 L2 0.053104 - 52 H23 -3.903 11.597 -11.272 dd 1 L2 0.053104 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 45 1 - 48 26 46 1 - 49 27 28 1 - 50 27 47 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/37/leaprc_header b/atm/cdk8/002_ffengine/forcefield/37/leaprc_header deleted file mode 100644 index 81773de..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/leaprc_header +++ /dev/null @@ -1,55 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/37/ligand.ac b/atm/cdk8/002_ffengine/forcefield/37/ligand.ac deleted file mode 100644 index 9029422..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/ligand.ac +++ /dev/null @@ -1,110 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H23 C23 N5 O1 -ATOM 1 C1 MOL 1 -6.371 12.359 -12.005 0.000000 ca -ATOM 2 C2 MOL 1 -6.515 11.806 -10.730 0.000000 ca -ATOM 3 C3 MOL 1 -7.727 10.576 -13.030 0.000000 ca -ATOM 4 C4 MOL 1 -6.992 11.770 -13.122 0.000000 ca -ATOM 5 C5 MOL 1 -7.821 10.009 -11.757 0.000000 ca -ATOM 6 C6 MOL 1 -7.241 10.618 -10.600 0.000000 ca -ATOM 7 C7 MOL 1 -7.613 9.747 -9.512 0.000000 cc -ATOM 8 N1 MOL 1 -8.279 8.732 -9.989 0.000000 nd -ATOM 9 N2 MOL 1 -8.414 8.859 -11.300 0.000000 na -ATOM 10 C8 MOL 1 -7.337 9.887 -8.025 0.000000 c3 -ATOM 11 N3 MOL 1 -4.357 13.720 -11.501 0.000000 n -ATOM 12 C9 MOL 1 -5.548 13.638 -12.190 0.000000 c -ATOM 13 O1 MOL 1 -5.946 14.527 -12.945 0.000000 o -ATOM 14 C10 MOL 1 -5.960 10.485 -7.736 0.000000 ca -ATOM 15 C11 MOL 1 -4.809 9.765 -8.055 0.000000 ca -ATOM 16 C12 MOL 1 -3.552 10.314 -7.805 0.000000 ca -ATOM 17 C13 MOL 1 -3.444 11.589 -7.237 0.000000 ca -ATOM 18 C14 MOL 1 -4.595 12.304 -6.914 0.000000 ca -ATOM 19 C15 MOL 1 -5.851 11.754 -7.160 0.000000 ca -ATOM 20 C16 MOL 1 -2.101 12.180 -6.973 0.000000 cc -ATOM 21 C17 MOL 1 -1.769 13.436 -6.472 0.000000 cd -ATOM 22 N4 MOL 1 -0.434 13.493 -6.412 0.000000 na -ATOM 23 N5 MOL 1 0.169 12.409 -6.809 0.000000 nd -ATOM 24 C18 MOL 1 -0.803 11.591 -7.176 0.000000 cc -ATOM 25 C19 MOL 1 0.382 14.612 -5.958 0.000000 c3 -ATOM 26 C20 MOL 1 -3.502 14.908 -11.614 0.000000 c3 -ATOM 27 C21 MOL 1 -2.198 14.465 -10.924 0.000000 c3 -ATOM 28 C22 MOL 1 -2.218 12.942 -10.990 0.000000 c3 -ATOM 29 C23 MOL 1 -3.715 12.576 -10.819 0.000000 c3 -ATOM 30 H1 MOL 1 -6.084 12.289 -9.867 0.000000 ha -ATOM 31 H2 MOL 1 -8.182 10.118 -13.903 0.000000 ha -ATOM 32 H3 MOL 1 -6.871 12.232 -14.091 0.000000 ha -ATOM 33 H4 MOL 1 -8.908 8.152 -11.835 0.000000 hn -ATOM 34 H5 MOL 1 -8.102 10.537 -7.594 0.000000 hc -ATOM 35 H6 MOL 1 -7.439 8.923 -7.526 0.000000 hc -ATOM 36 H7 MOL 1 -4.892 8.782 -8.500 0.000000 ha -ATOM 37 H8 MOL 1 -2.661 9.752 -8.052 0.000000 ha -ATOM 38 H9 MOL 1 -4.513 13.284 -6.473 0.000000 ha -ATOM 39 H10 MOL 1 -6.738 12.315 -6.911 0.000000 ha -ATOM 40 H11 MOL 1 -2.368 14.276 -6.161 0.000000 h4 -ATOM 41 H12 MOL 1 -0.600 10.598 -7.561 0.000000 h4 -ATOM 42 H13 MOL 1 1.042 14.943 -6.763 0.000000 h1 -ATOM 43 H14 MOL 1 1.003 14.301 -5.116 0.000000 h1 -ATOM 44 H15 MOL 1 -0.240 15.450 -5.647 0.000000 h1 -ATOM 45 H16 MOL 1 -3.304 15.151 -12.659 0.000000 h1 -ATOM 46 H17 MOL 1 -3.945 15.757 -11.094 0.000000 h1 -ATOM 47 H18 MOL 1 -2.203 14.769 -9.874 0.000000 hc -ATOM 48 H19 MOL 1 -1.308 14.909 -11.380 0.000000 hc -ATOM 49 H20 MOL 1 -1.832 12.626 -11.965 0.000000 hc -ATOM 50 H21 MOL 1 -1.551 12.481 -10.252 0.000000 hc -ATOM 51 H22 MOL 1 -3.942 12.613 -9.755 0.000000 h1 -ATOM 52 H23 MOL 1 -3.903 11.597 -11.272 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 30 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 31 1 C3 H2 -BOND 9 4 32 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 33 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 34 1 C8 H5 -BOND 19 10 35 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 29 1 N3 C23 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 36 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 37 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 38 1 C14 H9 -BOND 34 19 39 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 40 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 41 1 C18 H12 -BOND 43 25 42 1 C19 H13 -BOND 44 25 43 1 C19 H14 -BOND 45 25 44 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 45 1 C20 H16 -BOND 48 26 46 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 47 1 C21 H18 -BOND 51 27 48 1 C21 H19 -BOND 52 28 29 1 C22 C23 -BOND 53 28 49 1 C22 H20 -BOND 54 28 50 1 C22 H21 -BOND 55 29 51 1 C23 H22 -BOND 56 29 52 1 C23 H23 diff --git a/atm/cdk8/002_ffengine/forcefield/37/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/37/ligand.stxff deleted file mode 100644 index 568aae1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/ligand.stxff +++ /dev/null @@ -1,167 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 n amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm hc c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hc amber 0.0000 0.0000 0.1200 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/37/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/37/vacuum.frcmod deleted file mode 100644 index 319a808..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/vacuum.frcmod +++ /dev/null @@ -1,441 +0,0 @@ -Force Field parameters of HAMWSFRMPKMULI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-bm 232.500 1.538 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cm 61.500 108.880 -ao-bk-cn 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-ct 46.800 109.800 -bk-bl-cw 46.800 109.800 -bl-bk-cm 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bm-bl-ct 46.800 109.800 -bm-bl-cw 46.800 109.800 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bt-an-bu 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cm-bk-cn 38.800 108.460 -ct-bl-cw 39.000 107.580 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/37/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/37/vacuum.mol2 deleted file mode 100644 index fc7e6b8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/vacuum.mol2 +++ /dev/null @@ -1,117 +0,0 @@ -@MOLECULE -LIG -52 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.371 12.359 -12.005 aa 1 LIG 0.008299 - 2 C2 -6.515 11.806 -10.730 ab 1 LIG -0.229460 - 3 C3 -7.727 10.576 -13.030 ad 1 LIG -0.206270 - 4 C4 -6.992 11.770 -13.122 ae 1 LIG -0.190801 - 5 C5 -7.821 10.009 -11.757 af 1 LIG 0.069823 - 6 C6 -7.241 10.618 -10.600 ah 1 LIG 0.056850 - 7 C7 -7.613 9.747 -9.512 ai 1 LIG 0.101291 - 8 N1 -8.279 8.732 -9.989 aj 1 LIG -0.423223 - 9 N2 -8.414 8.859 -11.300 ak 1 LIG -0.025297 - 10 C8 -7.337 9.887 -8.025 an 1 LIG 0.033866 - 11 N3 -4.357 13.720 -11.501 ao 1 LIG -0.346350 - 12 C9 -5.548 13.638 -12.190 ap 1 LIG 0.669538 - 13 O1 -5.946 14.527 -12.945 aq 1 LIG -0.629888 - 14 C10 -5.960 10.485 -7.736 av 1 LIG 0.090235 - 15 C11 -4.809 9.765 -8.055 aw 1 LIG -0.195116 - 16 C12 -3.552 10.314 -7.805 ax 1 LIG -0.193250 - 17 C13 -3.444 11.589 -7.237 ay 1 LIG 0.108310 - 18 C14 -4.595 12.304 -6.914 az 1 LIG -0.193250 - 19 C15 -5.851 11.754 -7.160 bb 1 LIG -0.195116 - 20 C16 -2.101 12.180 -6.973 bc 1 LIG 0.036054 - 21 C17 -1.769 13.436 -6.472 bd 1 LIG -0.191211 - 22 N4 -0.434 13.493 -6.412 bf 1 LIG 0.226485 - 23 N5 0.169 12.409 -6.809 bg 1 LIG -0.439856 - 24 C18 -0.803 11.591 -7.176 bh 1 LIG -0.016044 - 25 C19 0.382 14.612 -5.958 bj 1 LIG -0.203626 - 26 C20 -3.502 14.908 -11.614 bk 1 LIG 0.031994 - 27 C21 -2.198 14.465 -10.924 bl 1 LIG -0.024049 - 28 C22 -2.218 12.942 -10.990 bm 1 LIG -0.024049 - 29 C23 -3.715 12.576 -10.819 bn 1 LIG 0.031994 - 30 H1 -6.084 12.289 -9.867 bo 1 LIG 0.161787 - 31 H2 -8.182 10.118 -13.903 bp 1 LIG 0.138729 - 32 H3 -6.871 12.232 -14.091 bq 1 LIG 0.145064 - 33 H4 -8.908 8.152 -11.835 bs 1 LIG 0.282852 - 34 H5 -8.102 10.537 -7.594 bt 1 LIG 0.036634 - 35 H6 -7.439 8.923 -7.526 bu 1 LIG 0.036634 - 36 H7 -4.892 8.782 -8.500 bv 1 LIG 0.135036 - 37 H8 -2.661 9.752 -8.052 bw 1 LIG 0.137396 - 38 H9 -4.513 13.284 -6.473 bx 1 LIG 0.137396 - 39 H10 -6.738 12.315 -6.911 by 1 LIG 0.135036 - 40 H11 -2.368 14.276 -6.161 bz 1 LIG 0.153021 - 41 H12 -0.600 10.598 -7.561 cb 1 LIG 0.141605 - 42 H13 1.042 14.943 -6.763 ci 1 LIG 0.104716 - 43 H14 1.003 14.301 -5.116 cj 1 LIG 0.104716 - 44 H15 -0.240 15.450 -5.647 ck 1 LIG 0.104716 - 45 H16 -3.304 15.151 -12.659 cm 1 LIG 0.053104 - 46 H17 -3.945 15.757 -11.094 cn 1 LIG 0.053104 - 47 H18 -2.203 14.769 -9.874 ct 1 LIG 0.023591 - 48 H19 -1.308 14.909 -11.380 cw 1 LIG 0.023591 - 49 H20 -1.832 12.626 -11.965 da 1 LIG 0.023591 - 50 H21 -1.551 12.481 -10.252 db 1 LIG 0.023591 - 51 H22 -3.942 12.613 -9.755 dc 1 LIG 0.053104 - 52 H23 -3.903 11.597 -11.272 dd 1 LIG 0.053104 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 45 1 - 48 26 46 1 - 49 27 28 1 - 50 27 47 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/37/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/37/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/37/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/37/vacuum_gaff.frcmod deleted file mode 100644 index 319a808..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/vacuum_gaff.frcmod +++ /dev/null @@ -1,441 +0,0 @@ -Force Field parameters of HAMWSFRMPKMULI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bw 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bx 395.700 1.086 -bb-by 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-bz 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cb 403.900 1.082 -bj-ci 375.900 1.097 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-bm 232.500 1.538 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cm 61.500 108.880 -ao-bk-cn 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-by 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bw 48.700 119.880 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bw 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bx 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-by 48.700 119.880 -bb-az-bx 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-bz 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cb 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-bz 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ci 61.500 108.780 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cb 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-ct 46.800 109.800 -bk-bl-cw 46.800 109.800 -bl-bk-cm 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bm-bl-ct 46.800 109.800 -bm-bl-cw 46.800 109.800 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bt-an-bu 39.000 107.580 -ci-bj-cj 38.800 108.460 -ci-bj-ck 38.800 108.460 -cj-bj-ck 38.800 108.460 -cm-bk-cn 38.800 108.460 -ct-bl-cw 39.000 107.580 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aw-ax-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-az-bb-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-da 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bx 1.100000 180.000 2.0 -av-az-bb-by 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cb 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/37/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/37/vacuum_stxat.mol2 deleted file mode 100644 index ad70e32..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/vacuum_stxat.mol2 +++ /dev/null @@ -1,117 +0,0 @@ -@MOLECULE -LIG -52 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.371 12.359 -12.005 ca 1 LIG 0.008299 - 2 C2 -6.515 11.806 -10.730 ca 1 LIG -0.229460 - 3 C3 -7.727 10.576 -13.030 ca 1 LIG -0.206270 - 4 C4 -6.992 11.770 -13.122 ca 1 LIG -0.190801 - 5 C5 -7.821 10.009 -11.757 ca 1 LIG 0.069823 - 6 C6 -7.241 10.618 -10.600 ca 1 LIG 0.056850 - 7 C7 -7.613 9.747 -9.512 cc 1 LIG 0.101291 - 8 N1 -8.279 8.732 -9.989 nd 1 LIG -0.423223 - 9 N2 -8.414 8.859 -11.300 na 1 LIG -0.025297 - 10 C8 -7.337 9.887 -8.025 c3 1 LIG 0.033866 - 11 N3 -4.357 13.720 -11.501 n 1 LIG -0.346350 - 12 C9 -5.548 13.638 -12.190 c 1 LIG 0.669538 - 13 O1 -5.946 14.527 -12.945 o 1 LIG -0.629888 - 14 C10 -5.960 10.485 -7.736 ca 1 LIG 0.090235 - 15 C11 -4.809 9.765 -8.055 ca 1 LIG -0.195116 - 16 C12 -3.552 10.314 -7.805 ca 1 LIG -0.193250 - 17 C13 -3.444 11.589 -7.237 ca 1 LIG 0.108310 - 18 C14 -4.595 12.304 -6.914 ca 1 LIG -0.193250 - 19 C15 -5.851 11.754 -7.160 ca 1 LIG -0.195116 - 20 C16 -2.101 12.180 -6.973 cc 1 LIG 0.036054 - 21 C17 -1.769 13.436 -6.472 cd 1 LIG -0.191211 - 22 N4 -0.434 13.493 -6.412 na 1 LIG 0.226485 - 23 N5 0.169 12.409 -6.809 nd 1 LIG -0.439856 - 24 C18 -0.803 11.591 -7.176 cc 1 LIG -0.016044 - 25 C19 0.382 14.612 -5.958 c3 1 LIG -0.203626 - 26 C20 -3.502 14.908 -11.614 c3 1 LIG 0.031994 - 27 C21 -2.198 14.465 -10.924 c3 1 LIG -0.024049 - 28 C22 -2.218 12.942 -10.990 c3 1 LIG -0.024049 - 29 C23 -3.715 12.576 -10.819 c3 1 LIG 0.031994 - 30 H1 -6.084 12.289 -9.867 ha 1 LIG 0.161787 - 31 H2 -8.182 10.118 -13.903 ha 1 LIG 0.138729 - 32 H3 -6.871 12.232 -14.091 ha 1 LIG 0.145064 - 33 H4 -8.908 8.152 -11.835 hn 1 LIG 0.282852 - 34 H5 -8.102 10.537 -7.594 hc 1 LIG 0.036634 - 35 H6 -7.439 8.923 -7.526 hc 1 LIG 0.036634 - 36 H7 -4.892 8.782 -8.500 ha 1 LIG 0.135036 - 37 H8 -2.661 9.752 -8.052 ha 1 LIG 0.137396 - 38 H9 -4.513 13.284 -6.473 ha 1 LIG 0.137396 - 39 H10 -6.738 12.315 -6.911 ha 1 LIG 0.135036 - 40 H11 -2.368 14.276 -6.161 h4 1 LIG 0.153021 - 41 H12 -0.600 10.598 -7.561 h4 1 LIG 0.141605 - 42 H13 1.042 14.943 -6.763 h1 1 LIG 0.104716 - 43 H14 1.003 14.301 -5.116 h1 1 LIG 0.104716 - 44 H15 -0.240 15.450 -5.647 h1 1 LIG 0.104716 - 45 H16 -3.304 15.151 -12.659 h1 1 LIG 0.053104 - 46 H17 -3.945 15.757 -11.094 h1 1 LIG 0.053104 - 47 H18 -2.203 14.769 -9.874 hc 1 LIG 0.023591 - 48 H19 -1.308 14.909 -11.380 hc 1 LIG 0.023591 - 49 H20 -1.832 12.626 -11.965 hc 1 LIG 0.023591 - 50 H21 -1.551 12.481 -10.252 hc 1 LIG 0.023591 - 51 H22 -3.942 12.613 -9.755 h1 1 LIG 0.053104 - 52 H23 -3.903 11.597 -11.272 h1 1 LIG 0.053104 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 45 1 - 48 26 46 1 - 49 27 28 1 - 50 27 47 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/37/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/37/vacuum_sybyl.mol2 deleted file mode 100644 index 6e79382..0000000 --- a/atm/cdk8/002_ffengine/forcefield/37/vacuum_sybyl.mol2 +++ /dev/null @@ -1,117 +0,0 @@ -@MOLECULE -LIG -52 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.371 12.359 -12.005 C.aa 1 LIG 0.008299 - 2 C2 -6.515 11.806 -10.730 C.ab 1 LIG -0.229460 - 3 C3 -7.727 10.576 -13.030 C.ad 1 LIG -0.206270 - 4 C4 -6.992 11.770 -13.122 C.ae 1 LIG -0.190801 - 5 C5 -7.821 10.009 -11.757 C.af 1 LIG 0.069823 - 6 C6 -7.241 10.618 -10.600 C.ah 1 LIG 0.056850 - 7 C7 -7.613 9.747 -9.512 C.ai 1 LIG 0.101291 - 8 N1 -8.279 8.732 -9.989 N.aj 1 LIG -0.423223 - 9 N2 -8.414 8.859 -11.300 N.ak 1 LIG -0.025297 - 10 C8 -7.337 9.887 -8.025 C.an 1 LIG 0.033866 - 11 N3 -4.357 13.720 -11.501 N.ao 1 LIG -0.346350 - 12 C9 -5.548 13.638 -12.190 C.ap 1 LIG 0.669538 - 13 O1 -5.946 14.527 -12.945 O.aq 1 LIG -0.629888 - 14 C10 -5.960 10.485 -7.736 C.av 1 LIG 0.090235 - 15 C11 -4.809 9.765 -8.055 C.aw 1 LIG -0.195116 - 16 C12 -3.552 10.314 -7.805 C.ax 1 LIG -0.193250 - 17 C13 -3.444 11.589 -7.237 C.ay 1 LIG 0.108310 - 18 C14 -4.595 12.304 -6.914 C.az 1 LIG -0.193250 - 19 C15 -5.851 11.754 -7.160 C.bb 1 LIG -0.195116 - 20 C16 -2.101 12.180 -6.973 C.bc 1 LIG 0.036054 - 21 C17 -1.769 13.436 -6.472 C.bd 1 LIG -0.191211 - 22 N4 -0.434 13.493 -6.412 N.bf 1 LIG 0.226485 - 23 N5 0.169 12.409 -6.809 N.bg 1 LIG -0.439856 - 24 C18 -0.803 11.591 -7.176 C.bh 1 LIG -0.016044 - 25 C19 0.382 14.612 -5.958 C.bj 1 LIG -0.203626 - 26 C20 -3.502 14.908 -11.614 C.bk 1 LIG 0.031994 - 27 C21 -2.198 14.465 -10.924 C.bl 1 LIG -0.024049 - 28 C22 -2.218 12.942 -10.990 C.bm 1 LIG -0.024049 - 29 C23 -3.715 12.576 -10.819 C.bn 1 LIG 0.031994 - 30 H1 -6.084 12.289 -9.867 H.bo 1 LIG 0.161787 - 31 H2 -8.182 10.118 -13.903 H.bp 1 LIG 0.138729 - 32 H3 -6.871 12.232 -14.091 H.bq 1 LIG 0.145064 - 33 H4 -8.908 8.152 -11.835 H.bs 1 LIG 0.282852 - 34 H5 -8.102 10.537 -7.594 H.bt 1 LIG 0.036634 - 35 H6 -7.439 8.923 -7.526 H.bu 1 LIG 0.036634 - 36 H7 -4.892 8.782 -8.500 H.bv 1 LIG 0.135036 - 37 H8 -2.661 9.752 -8.052 H.bw 1 LIG 0.137396 - 38 H9 -4.513 13.284 -6.473 H.bx 1 LIG 0.137396 - 39 H10 -6.738 12.315 -6.911 H.by 1 LIG 0.135036 - 40 H11 -2.368 14.276 -6.161 H.bz 1 LIG 0.153021 - 41 H12 -0.600 10.598 -7.561 H.cb 1 LIG 0.141605 - 42 H13 1.042 14.943 -6.763 H.ci 1 LIG 0.104716 - 43 H14 1.003 14.301 -5.116 H.cj 1 LIG 0.104716 - 44 H15 -0.240 15.450 -5.647 H.ck 1 LIG 0.104716 - 45 H16 -3.304 15.151 -12.659 H.cm 1 LIG 0.053104 - 46 H17 -3.945 15.757 -11.094 H.cn 1 LIG 0.053104 - 47 H18 -2.203 14.769 -9.874 H.ct 1 LIG 0.023591 - 48 H19 -1.308 14.909 -11.380 H.cw 1 LIG 0.023591 - 49 H20 -1.832 12.626 -11.965 H.da 1 LIG 0.023591 - 50 H21 -1.551 12.481 -10.252 H.db 1 LIG 0.023591 - 51 H22 -3.942 12.613 -9.755 H.dc 1 LIG 0.053104 - 52 H23 -3.903 11.597 -11.272 H.dd 1 LIG 0.053104 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 37 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 38 1 - 34 19 39 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 41 1 - 43 25 42 1 - 44 25 43 1 - 45 25 44 1 - 46 26 27 1 - 47 26 45 1 - 48 26 46 1 - 49 27 28 1 - 50 27 47 1 - 51 27 48 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/38/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/38/L1.frcmod deleted file mode 100644 index 013cae2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/L1.frcmod +++ /dev/null @@ -1,445 +0,0 @@ -Force Field parameters of CPFVIABLSKKULA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 18.988 -bp 18.988 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bq 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bs 395.700 1.086 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bu 535.100 1.010 -an-av 250.300 1.516 -an-bv 375.900 1.097 -an-bw 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bx 395.700 1.086 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-cb 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cj 403.900 1.082 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bk-bl 232.500 1.538 -bk-ct 375.900 1.097 -bk-cw 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 352.600 1.350 -bl-bp 352.600 1.350 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bq 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bt 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bt 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bs 48.700 119.880 -af-ad-bs 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bu 47.000 125.540 -ah-ab-bq 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bv 47.700 110.490 -ai-an-bw 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bu 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-ct 61.500 108.880 -ao-bk-cw 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bv 47.300 110.470 -av-an-bw 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bx 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-cb 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -ax-aw-bx 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-by 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-ci 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cj 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-ci 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bf-bj-cn 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cj 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 87.900 109.240 -bk-bl-bp 87.900 109.240 -bl-bk-ct 46.900 109.560 -bl-bk-cw 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bm-bl-bo 87.900 109.240 -bm-bl-bp 87.900 109.240 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-bp 121.600 107.360 -bv-an-bw 39.000 107.580 -ck-bj-cm 38.800 108.460 -ck-bj-cn 38.800 108.460 -cm-bj-cn 38.800 108.460 -ct-bk-cw 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bu 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 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ay 1 L1 0.108759 - 18 C14 -4.596 12.304 -6.913 az 1 L1 -0.193296 - 19 C15 -5.853 11.754 -7.162 bb 1 L1 -0.195545 - 20 C16 -2.100 12.177 -6.966 bc 1 L1 0.036204 - 21 C17 -1.771 13.421 -6.432 bd 1 L1 -0.191906 - 22 N4 -0.432 13.487 -6.391 bf 1 L1 0.227513 - 23 N5 0.171 12.415 -6.849 bg 1 L1 -0.438264 - 24 C18 -0.804 11.600 -7.205 bh 1 L1 -0.015444 - 25 C19 0.385 14.593 -5.906 bj 1 L1 -0.204000 - 26 C20 -3.719 12.572 -10.844 bk 1 L1 0.014432 - 27 C21 -2.235 12.946 -10.973 bl 1 L1 0.297942 - 28 C22 -2.191 14.464 -10.953 bm 1 L1 -0.047765 - 29 C23 -3.512 14.909 -11.600 bn 1 L1 0.023740 - 30 F1 -1.710 12.470 -12.116 bo 1 L1 -0.207821 - 31 F2 -1.517 12.436 -9.956 bp 1 L1 -0.207821 - 32 H1 -6.085 12.287 -9.868 bq 1 L1 0.165025 - 33 H2 -8.168 10.119 -13.899 bs 1 L1 0.141811 - 34 H3 -6.867 12.225 -14.097 bt 1 L1 0.145677 - 35 H4 -8.910 8.158 -11.838 bu 1 L1 0.284990 - 36 H5 -8.099 10.547 -7.598 bv 1 L1 0.038554 - 37 H6 -7.447 8.929 -7.519 bw 1 L1 0.038554 - 38 H7 -4.888 8.782 -8.496 bx 1 L1 0.134954 - 39 H8 -2.665 9.751 -8.047 by 1 L1 0.138108 - 40 H9 -4.519 13.288 -6.474 bz 1 L1 0.138108 - 41 H10 -6.740 12.317 -6.914 cb 1 L1 0.134954 - 42 H11 -2.378 14.245 -6.087 ci 1 L1 0.150259 - 43 H12 -0.605 10.629 -7.623 cj 1 L1 0.143222 - 44 H13 -0.245 15.415 -5.564 ck 1 L1 0.105045 - 45 H14 1.027 14.948 -6.709 cm 1 L1 0.105045 - 46 H15 1.008 14.255 -5.081 cn 1 L1 0.105045 - 47 H16 -3.941 12.548 -9.781 ct 1 L1 0.089411 - 48 H17 -3.889 11.600 -11.321 cw 1 L1 0.089411 - 49 H18 -2.122 14.812 -9.925 da 1 L1 0.055366 - 50 H19 -1.319 14.870 -11.477 db 1 L1 0.055366 - 51 H20 -3.321 15.206 -12.632 dc 1 L1 0.063208 - 52 H21 -3.954 15.733 -11.039 dd 1 L1 0.063208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 32 1 - 6 3 4 2 - 7 3 5 1 - 8 3 33 1 - 9 4 34 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 35 1 - 17 10 14 1 - 18 10 36 1 - 19 10 37 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 38 1 - 28 16 17 2 - 29 16 39 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 40 1 - 34 19 41 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 42 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 43 1 - 43 25 44 1 - 44 25 45 1 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 30 1 - 51 27 31 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/38/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/38/L2.frcmod deleted file mode 100644 index 013cae2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/L2.frcmod +++ /dev/null @@ -1,445 +0,0 @@ -Force Field parameters of CPFVIABLSKKULA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 18.988 -bp 18.988 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bq 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bs 395.700 1.086 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bu 535.100 1.010 -an-av 250.300 1.516 -an-bv 375.900 1.097 -an-bw 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bx 395.700 1.086 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-cb 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cj 403.900 1.082 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bk-bl 232.500 1.538 -bk-ct 375.900 1.097 -bk-cw 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 352.600 1.350 -bl-bp 352.600 1.350 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bq 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bt 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bt 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bs 48.700 119.880 -af-ad-bs 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bu 47.000 125.540 -ah-ab-bq 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bv 47.700 110.490 -ai-an-bw 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bu 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-ct 61.500 108.880 -ao-bk-cw 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bv 47.300 110.470 -av-an-bw 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bx 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-cb 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -ax-aw-bx 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-by 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-ci 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cj 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-ci 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bf-bj-cn 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cj 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 87.900 109.240 -bk-bl-bp 87.900 109.240 -bl-bk-ct 46.900 109.560 -bl-bk-cw 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bm-bl-bo 87.900 109.240 -bm-bl-bp 87.900 109.240 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-bp 121.600 107.360 -bv-an-bw 39.000 107.580 -ck-bj-cm 38.800 108.460 -ck-bj-cn 38.800 108.460 -cm-bj-cn 38.800 108.460 -ct-bk-cw 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bu 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bu 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bu 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cw 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-bl-bk-ct 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bk-cw 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-da 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-da 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-db 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-db 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bq 1.100000 180.000 2.0 -ae-af-ad-bs 1.100000 180.000 2.0 -aa-ad-ae-bt 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bu 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bx 1.100000 180.000 2.0 -aw-ay-ax-by 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -av-az-bb-cb 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cj 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.70288 0.08320 -bp 1.70288 0.08320 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/38/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/38/L2.mol2 deleted file mode 100644 index 5bf5f13..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/L2.mol2 +++ /dev/null @@ -1,117 +0,0 @@ -@MOLECULE -L2 -52 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.368 12.363 -12.018 aa 1 L2 0.006979 - 2 C2 -6.515 11.807 -10.737 ab 1 L2 -0.228452 - 3 C3 -7.715 10.575 -13.031 ad 1 L2 -0.205455 - 4 C4 -6.982 11.769 -13.125 ae 1 L2 -0.192221 - 5 C5 -7.814 10.011 -11.756 af 1 L2 0.070613 - 6 C6 -7.241 10.618 -10.602 ah 1 L2 0.058109 - 7 C7 -7.613 9.747 -9.512 ai 1 L2 0.102270 - 8 N1 -8.285 8.732 -9.981 aj 1 L2 -0.420643 - 9 N2 -8.415 8.862 -11.297 ak 1 L2 -0.023218 - 10 C8 -7.336 9.892 -8.027 an 1 L2 0.032889 - 11 N3 -4.365 13.720 -11.503 ao 1 L2 -0.349689 - 12 C9 -5.545 13.633 -12.194 ap 1 L2 0.671840 - 13 O1 -5.940 14.523 -12.948 aq 1 L2 -0.615884 - 14 C10 -5.963 10.485 -7.736 av 1 L2 0.089652 - 15 C11 -4.811 9.765 -8.052 aw 1 L2 -0.195545 - 16 C12 -3.552 10.314 -7.802 ax 1 L2 -0.193296 - 17 C13 -3.444 11.587 -7.232 ay 1 L2 0.108759 - 18 C14 -4.596 12.304 -6.913 az 1 L2 -0.193296 - 19 C15 -5.853 11.754 -7.162 bb 1 L2 -0.195545 - 20 C16 -2.100 12.177 -6.966 bc 1 L2 0.036204 - 21 C17 -1.771 13.421 -6.432 bd 1 L2 -0.191906 - 22 N4 -0.432 13.487 -6.391 bf 1 L2 0.227513 - 23 N5 0.171 12.415 -6.849 bg 1 L2 -0.438264 - 24 C18 -0.804 11.600 -7.205 bh 1 L2 -0.015444 - 25 C19 0.385 14.593 -5.906 bj 1 L2 -0.204000 - 26 C20 -3.719 12.572 -10.844 bk 1 L2 0.014432 - 27 C21 -2.235 12.946 -10.973 bl 1 L2 0.297942 - 28 C22 -2.191 14.464 -10.953 bm 1 L2 -0.047765 - 29 C23 -3.512 14.909 -11.600 bn 1 L2 0.023740 - 30 F1 -1.710 12.470 -12.116 bo 1 L2 -0.207821 - 31 F2 -1.517 12.436 -9.956 bp 1 L2 -0.207821 - 32 H1 -6.085 12.287 -9.868 bq 1 L2 0.165025 - 33 H2 -8.168 10.119 -13.899 bs 1 L2 0.141811 - 34 H3 -6.867 12.225 -14.097 bt 1 L2 0.145677 - 35 H4 -8.910 8.158 -11.838 bu 1 L2 0.284990 - 36 H5 -8.099 10.547 -7.598 bv 1 L2 0.038554 - 37 H6 -7.447 8.929 -7.519 bw 1 L2 0.038554 - 38 H7 -4.888 8.782 -8.496 bx 1 L2 0.134954 - 39 H8 -2.665 9.751 -8.047 by 1 L2 0.138108 - 40 H9 -4.519 13.288 -6.474 bz 1 L2 0.138108 - 41 H10 -6.740 12.317 -6.914 cb 1 L2 0.134954 - 42 H11 -2.378 14.245 -6.087 ci 1 L2 0.150259 - 43 H12 -0.605 10.629 -7.623 cj 1 L2 0.143222 - 44 H13 -0.245 15.415 -5.564 ck 1 L2 0.105045 - 45 H14 1.027 14.948 -6.709 cm 1 L2 0.105045 - 46 H15 1.008 14.255 -5.081 cn 1 L2 0.105045 - 47 H16 -3.941 12.548 -9.781 ct 1 L2 0.089411 - 48 H17 -3.889 11.600 -11.321 cw 1 L2 0.089411 - 49 H18 -2.122 14.812 -9.925 da 1 L2 0.055366 - 50 H19 -1.319 14.870 -11.477 db 1 L2 0.055366 - 51 H20 -3.321 15.206 -12.632 dc 1 L2 0.063208 - 52 H21 -3.954 15.733 -11.039 dd 1 L2 0.063208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 32 1 - 6 3 4 2 - 7 3 5 1 - 8 3 33 1 - 9 4 34 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 35 1 - 17 10 14 1 - 18 10 36 1 - 19 10 37 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 38 1 - 28 16 17 2 - 29 16 39 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 40 1 - 34 19 41 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 42 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 43 1 - 43 25 44 1 - 44 25 45 1 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 30 1 - 51 27 31 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/38/leaprc_header b/atm/cdk8/002_ffengine/forcefield/38/leaprc_header deleted file mode 100644 index eece70b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/leaprc_header +++ /dev/null @@ -1,55 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "C" "sp3" } - { "bo" "F" "sp3" } - { "bp" "F" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/38/ligand.ac b/atm/cdk8/002_ffengine/forcefield/38/ligand.ac deleted file mode 100644 index b091f4f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/ligand.ac +++ /dev/null @@ -1,110 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C23 N5 O1 F2 -ATOM 1 C1 MOL 1 -6.368 12.363 -12.018 0.000000 ca -ATOM 2 C2 MOL 1 -6.515 11.807 -10.737 0.000000 ca -ATOM 3 C3 MOL 1 -7.715 10.575 -13.031 0.000000 ca -ATOM 4 C4 MOL 1 -6.982 11.769 -13.125 0.000000 ca -ATOM 5 C5 MOL 1 -7.814 10.011 -11.756 0.000000 ca -ATOM 6 C6 MOL 1 -7.241 10.618 -10.602 0.000000 ca -ATOM 7 C7 MOL 1 -7.613 9.747 -9.512 0.000000 cc -ATOM 8 N1 MOL 1 -8.285 8.732 -9.981 0.000000 nd -ATOM 9 N2 MOL 1 -8.415 8.862 -11.297 0.000000 na -ATOM 10 C8 MOL 1 -7.336 9.892 -8.027 0.000000 c3 -ATOM 11 N3 MOL 1 -4.365 13.720 -11.503 0.000000 n -ATOM 12 C9 MOL 1 -5.545 13.633 -12.194 0.000000 c -ATOM 13 O1 MOL 1 -5.940 14.523 -12.948 0.000000 o -ATOM 14 C10 MOL 1 -5.963 10.485 -7.736 0.000000 ca -ATOM 15 C11 MOL 1 -4.811 9.765 -8.052 0.000000 ca -ATOM 16 C12 MOL 1 -3.552 10.314 -7.802 0.000000 ca -ATOM 17 C13 MOL 1 -3.444 11.587 -7.232 0.000000 ca -ATOM 18 C14 MOL 1 -4.596 12.304 -6.913 0.000000 ca -ATOM 19 C15 MOL 1 -5.853 11.754 -7.162 0.000000 ca -ATOM 20 C16 MOL 1 -2.100 12.177 -6.966 0.000000 cc -ATOM 21 C17 MOL 1 -1.771 13.421 -6.432 0.000000 cd -ATOM 22 N4 MOL 1 -0.432 13.487 -6.391 0.000000 na -ATOM 23 N5 MOL 1 0.171 12.415 -6.849 0.000000 nd -ATOM 24 C18 MOL 1 -0.804 11.600 -7.205 0.000000 cc -ATOM 25 C19 MOL 1 0.385 14.593 -5.906 0.000000 c3 -ATOM 26 C20 MOL 1 -3.719 12.572 -10.844 0.000000 c3 -ATOM 27 C21 MOL 1 -2.235 12.946 -10.973 0.000000 c3 -ATOM 28 C22 MOL 1 -2.191 14.464 -10.953 0.000000 c3 -ATOM 29 C23 MOL 1 -3.512 14.909 -11.600 0.000000 c3 -ATOM 30 F1 MOL 1 -1.710 12.470 -12.116 0.000000 f -ATOM 31 F2 MOL 1 -1.517 12.436 -9.956 0.000000 f -ATOM 32 H1 MOL 1 -6.085 12.287 -9.868 0.000000 ha -ATOM 33 H2 MOL 1 -8.168 10.119 -13.899 0.000000 ha -ATOM 34 H3 MOL 1 -6.867 12.225 -14.097 0.000000 ha -ATOM 35 H4 MOL 1 -8.910 8.158 -11.838 0.000000 hn -ATOM 36 H5 MOL 1 -8.099 10.547 -7.598 0.000000 hc -ATOM 37 H6 MOL 1 -7.447 8.929 -7.519 0.000000 hc -ATOM 38 H7 MOL 1 -4.888 8.782 -8.496 0.000000 ha -ATOM 39 H8 MOL 1 -2.665 9.751 -8.047 0.000000 ha -ATOM 40 H9 MOL 1 -4.519 13.288 -6.474 0.000000 ha -ATOM 41 H10 MOL 1 -6.740 12.317 -6.914 0.000000 ha -ATOM 42 H11 MOL 1 -2.378 14.245 -6.087 0.000000 h4 -ATOM 43 H12 MOL 1 -0.605 10.629 -7.623 0.000000 h4 -ATOM 44 H13 MOL 1 -0.245 15.415 -5.564 0.000000 h1 -ATOM 45 H14 MOL 1 1.027 14.948 -6.709 0.000000 h1 -ATOM 46 H15 MOL 1 1.008 14.255 -5.081 0.000000 h1 -ATOM 47 H16 MOL 1 -3.941 12.548 -9.781 0.000000 h1 -ATOM 48 H17 MOL 1 -3.889 11.600 -11.321 0.000000 h1 -ATOM 49 H18 MOL 1 -2.122 14.812 -9.925 0.000000 hc -ATOM 50 H19 MOL 1 -1.319 14.870 -11.477 0.000000 hc -ATOM 51 H20 MOL 1 -3.321 15.206 -12.632 0.000000 h1 -ATOM 52 H21 MOL 1 -3.954 15.733 -11.039 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 32 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 33 1 C3 H2 -BOND 9 4 34 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 35 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 36 1 C8 H5 -BOND 19 10 37 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 29 1 N3 C23 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 38 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 39 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 40 1 C14 H9 -BOND 34 19 41 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 42 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 43 1 C18 H12 -BOND 43 25 44 1 C19 H13 -BOND 44 25 45 1 C19 H14 -BOND 45 25 46 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 47 1 C20 H16 -BOND 48 26 48 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 30 1 C21 F1 -BOND 51 27 31 1 C21 F2 -BOND 52 28 29 1 C22 C23 -BOND 53 28 49 1 C22 H18 -BOND 54 28 50 1 C22 H19 -BOND 55 29 51 1 C23 H20 -BOND 56 29 52 1 C23 H21 diff --git a/atm/cdk8/002_ffengine/forcefield/38/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/38/ligand.stxff deleted file mode 100644 index 3af03b4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/ligand.stxff +++ /dev/null @@ -1,174 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 f harmonic 1.350 352.60 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 f harmonic 109.240 87.900 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm f c3 f harmonic 107.360 121.600 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 n amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm f c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 f amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm f c3 c3 hc amber -1.9700 0.0000 0.2200 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm f c3 c3 h1 amber 0.1900 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/38/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/38/vacuum.frcmod deleted file mode 100644 index 013cae2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/vacuum.frcmod +++ /dev/null @@ -1,445 +0,0 @@ -Force Field parameters of CPFVIABLSKKULA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 18.988 -bp 18.988 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bq 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bs 395.700 1.086 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bu 535.100 1.010 -an-av 250.300 1.516 -an-bv 375.900 1.097 -an-bw 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bx 395.700 1.086 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-cb 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cj 403.900 1.082 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bk-bl 232.500 1.538 -bk-ct 375.900 1.097 -bk-cw 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 352.600 1.350 -bl-bp 352.600 1.350 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bq 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bt 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bt 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bs 48.700 119.880 -af-ad-bs 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bu 47.000 125.540 -ah-ab-bq 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bv 47.700 110.490 -ai-an-bw 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bu 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-ct 61.500 108.880 -ao-bk-cw 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bv 47.300 110.470 -av-an-bw 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bx 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-cb 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-by 48.700 119.880 -ax-aw-bx 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-by 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-ci 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-cj 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-ci 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bf-bj-cn 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-cj 64.300 118.470 -bk-ao-bn 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-bo 87.900 109.240 -bk-bl-bp 87.900 109.240 -bl-bk-ct 46.900 109.560 -bl-bk-cw 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-da 46.800 109.800 -bl-bm-db 46.800 109.800 -bm-bl-bo 87.900 109.240 -bm-bl-bp 87.900 109.240 -bm-bn-dc 46.900 109.560 -bm-bn-dd 46.900 109.560 -bn-bm-da 46.800 109.800 -bn-bm-db 46.800 109.800 -bo-bl-bp 121.600 107.360 -bv-an-bw 39.000 107.580 -ck-bj-cm 38.800 108.460 -ck-bj-cn 38.800 108.460 -cm-bj-cn 38.800 108.460 -ct-bk-cw 38.800 108.460 -da-bm-db 39.000 107.580 -dc-bn-dd 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bu 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bu 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bu 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-bl 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bn-bm-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-bm 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bn-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cw 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-bl-bk-ct 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bk-cw 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-da 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-da 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-db 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-db 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bq 1.100000 180.000 2.0 -ae-af-ad-bs 1.100000 180.000 2.0 -aa-ad-ae-bt 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bu 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bx 1.100000 180.000 2.0 -aw-ay-ax-by 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -av-az-bb-cb 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cj 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.70288 0.08320 -bp 1.70288 0.08320 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/38/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/38/vacuum.mol2 deleted file mode 100644 index 7febf1b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/vacuum.mol2 +++ /dev/null @@ -1,117 +0,0 @@ -@MOLECULE -LIG -52 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.368 12.363 -12.018 aa 1 LIG 0.006979 - 2 C2 -6.515 11.807 -10.737 ab 1 LIG -0.228452 - 3 C3 -7.715 10.575 -13.031 ad 1 LIG -0.205455 - 4 C4 -6.982 11.769 -13.125 ae 1 LIG -0.192221 - 5 C5 -7.814 10.011 -11.756 af 1 LIG 0.070613 - 6 C6 -7.241 10.618 -10.602 ah 1 LIG 0.058109 - 7 C7 -7.613 9.747 -9.512 ai 1 LIG 0.102270 - 8 N1 -8.285 8.732 -9.981 aj 1 LIG -0.420643 - 9 N2 -8.415 8.862 -11.297 ak 1 LIG -0.023218 - 10 C8 -7.336 9.892 -8.027 an 1 LIG 0.032889 - 11 N3 -4.365 13.720 -11.503 ao 1 LIG -0.349689 - 12 C9 -5.545 13.633 -12.194 ap 1 LIG 0.671840 - 13 O1 -5.940 14.523 -12.948 aq 1 LIG -0.615884 - 14 C10 -5.963 10.485 -7.736 av 1 LIG 0.089652 - 15 C11 -4.811 9.765 -8.052 aw 1 LIG -0.195545 - 16 C12 -3.552 10.314 -7.802 ax 1 LIG -0.193296 - 17 C13 -3.444 11.587 -7.232 ay 1 LIG 0.108759 - 18 C14 -4.596 12.304 -6.913 az 1 LIG -0.193296 - 19 C15 -5.853 11.754 -7.162 bb 1 LIG -0.195545 - 20 C16 -2.100 12.177 -6.966 bc 1 LIG 0.036204 - 21 C17 -1.771 13.421 -6.432 bd 1 LIG -0.191906 - 22 N4 -0.432 13.487 -6.391 bf 1 LIG 0.227513 - 23 N5 0.171 12.415 -6.849 bg 1 LIG -0.438264 - 24 C18 -0.804 11.600 -7.205 bh 1 LIG -0.015444 - 25 C19 0.385 14.593 -5.906 bj 1 LIG -0.204000 - 26 C20 -3.719 12.572 -10.844 bk 1 LIG 0.014432 - 27 C21 -2.235 12.946 -10.973 bl 1 LIG 0.297942 - 28 C22 -2.191 14.464 -10.953 bm 1 LIG -0.047765 - 29 C23 -3.512 14.909 -11.600 bn 1 LIG 0.023740 - 30 F1 -1.710 12.470 -12.116 bo 1 LIG -0.207821 - 31 F2 -1.517 12.436 -9.956 bp 1 LIG -0.207821 - 32 H1 -6.085 12.287 -9.868 bq 1 LIG 0.165025 - 33 H2 -8.168 10.119 -13.899 bs 1 LIG 0.141811 - 34 H3 -6.867 12.225 -14.097 bt 1 LIG 0.145677 - 35 H4 -8.910 8.158 -11.838 bu 1 LIG 0.284990 - 36 H5 -8.099 10.547 -7.598 bv 1 LIG 0.038554 - 37 H6 -7.447 8.929 -7.519 bw 1 LIG 0.038554 - 38 H7 -4.888 8.782 -8.496 bx 1 LIG 0.134954 - 39 H8 -2.665 9.751 -8.047 by 1 LIG 0.138108 - 40 H9 -4.519 13.288 -6.474 bz 1 LIG 0.138108 - 41 H10 -6.740 12.317 -6.914 cb 1 LIG 0.134954 - 42 H11 -2.378 14.245 -6.087 ci 1 LIG 0.150259 - 43 H12 -0.605 10.629 -7.623 cj 1 LIG 0.143222 - 44 H13 -0.245 15.415 -5.564 ck 1 LIG 0.105045 - 45 H14 1.027 14.948 -6.709 cm 1 LIG 0.105045 - 46 H15 1.008 14.255 -5.081 cn 1 LIG 0.105045 - 47 H16 -3.941 12.548 -9.781 ct 1 LIG 0.089411 - 48 H17 -3.889 11.600 -11.321 cw 1 LIG 0.089411 - 49 H18 -2.122 14.812 -9.925 da 1 LIG 0.055366 - 50 H19 -1.319 14.870 -11.477 db 1 LIG 0.055366 - 51 H20 -3.321 15.206 -12.632 dc 1 LIG 0.063208 - 52 H21 -3.954 15.733 -11.039 dd 1 LIG 0.063208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 32 1 - 6 3 4 2 - 7 3 5 1 - 8 3 33 1 - 9 4 34 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 35 1 - 17 10 14 1 - 18 10 36 1 - 19 10 37 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 38 1 - 28 16 17 2 - 29 16 39 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 40 1 - 34 19 41 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 42 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 43 1 - 43 25 44 1 - 44 25 45 1 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 30 1 - 51 27 31 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/38/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/38/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/38/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/38/vacuum_gaff.frcmod deleted file mode 100644 index 013cae2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/vacuum_gaff.frcmod +++ /dev/null @@ -1,445 +0,0 @@ -Force Field parameters of CPFVIABLSKKULA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 18.988 -bp 18.988 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bq 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bs 395.700 1.086 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bu 535.100 1.010 -an-av 250.300 1.516 -an-bv 375.900 1.097 -an-bw 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bn 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bx 395.700 1.086 -ax-ay 378.600 1.398 -ax-by 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-cb 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-cj 403.900 1.082 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bk-bl 232.500 1.538 -bk-ct 375.900 1.097 -bk-cw 375.900 1.097 -bl-bm 232.500 1.538 -bl-bo 352.600 1.350 -bl-bp 352.600 1.350 -bm-bn 232.500 1.538 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bq 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bt 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bt 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bs 48.700 119.880 -af-ad-bs 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bu 47.000 125.540 -ah-ab-bq 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bv 47.700 110.490 -ai-an-bw 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bu 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-ct 61.500 108.880 -ao-bk-cw 61.500 108.880 -ao-bn-bm 83.200 111.610 -ao-bn-dc 61.500 108.880 -ao-bn-dd 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bn 65.300 120.690 -av-an-bv 47.300 110.470 -av-an-bw 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bx 48.700 119.880 -av-bb-az 68.800 120.020 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1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 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180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ao-bk-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bo 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-ct 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bk-cw 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-da 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bo-bl-bm-db 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-bl-bk-ct 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bk-cw 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-da 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-da 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-db 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bp-bl-bm-db 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aw-ax-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bq 1.100000 180.000 2.0 -ae-af-ad-bs 1.100000 180.000 2.0 -aa-ad-ae-bt 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bu 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bx 1.100000 180.000 2.0 -aw-ay-ax-by 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -av-az-bb-cb 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-cj 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.70288 0.08320 -bp 1.70288 0.08320 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/38/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/38/vacuum_stxat.mol2 deleted file mode 100644 index 989ff00..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/vacuum_stxat.mol2 +++ /dev/null @@ -1,117 +0,0 @@ -@MOLECULE -LIG -52 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.368 12.363 -12.018 ca 1 LIG 0.006979 - 2 C2 -6.515 11.807 -10.737 ca 1 LIG -0.228452 - 3 C3 -7.715 10.575 -13.031 ca 1 LIG -0.205455 - 4 C4 -6.982 11.769 -13.125 ca 1 LIG -0.192221 - 5 C5 -7.814 10.011 -11.756 ca 1 LIG 0.070613 - 6 C6 -7.241 10.618 -10.602 ca 1 LIG 0.058109 - 7 C7 -7.613 9.747 -9.512 cc 1 LIG 0.102270 - 8 N1 -8.285 8.732 -9.981 nd 1 LIG -0.420643 - 9 N2 -8.415 8.862 -11.297 na 1 LIG -0.023218 - 10 C8 -7.336 9.892 -8.027 c3 1 LIG 0.032889 - 11 N3 -4.365 13.720 -11.503 n 1 LIG -0.349689 - 12 C9 -5.545 13.633 -12.194 c 1 LIG 0.671840 - 13 O1 -5.940 14.523 -12.948 o 1 LIG -0.615884 - 14 C10 -5.963 10.485 -7.736 ca 1 LIG 0.089652 - 15 C11 -4.811 9.765 -8.052 ca 1 LIG -0.195545 - 16 C12 -3.552 10.314 -7.802 ca 1 LIG -0.193296 - 17 C13 -3.444 11.587 -7.232 ca 1 LIG 0.108759 - 18 C14 -4.596 12.304 -6.913 ca 1 LIG -0.193296 - 19 C15 -5.853 11.754 -7.162 ca 1 LIG -0.195545 - 20 C16 -2.100 12.177 -6.966 cc 1 LIG 0.036204 - 21 C17 -1.771 13.421 -6.432 cd 1 LIG -0.191906 - 22 N4 -0.432 13.487 -6.391 na 1 LIG 0.227513 - 23 N5 0.171 12.415 -6.849 nd 1 LIG -0.438264 - 24 C18 -0.804 11.600 -7.205 cc 1 LIG -0.015444 - 25 C19 0.385 14.593 -5.906 c3 1 LIG -0.204000 - 26 C20 -3.719 12.572 -10.844 c3 1 LIG 0.014432 - 27 C21 -2.235 12.946 -10.973 c3 1 LIG 0.297942 - 28 C22 -2.191 14.464 -10.953 c3 1 LIG -0.047765 - 29 C23 -3.512 14.909 -11.600 c3 1 LIG 0.023740 - 30 F1 -1.710 12.470 -12.116 f 1 LIG -0.207821 - 31 F2 -1.517 12.436 -9.956 f 1 LIG -0.207821 - 32 H1 -6.085 12.287 -9.868 ha 1 LIG 0.165025 - 33 H2 -8.168 10.119 -13.899 ha 1 LIG 0.141811 - 34 H3 -6.867 12.225 -14.097 ha 1 LIG 0.145677 - 35 H4 -8.910 8.158 -11.838 hn 1 LIG 0.284990 - 36 H5 -8.099 10.547 -7.598 hc 1 LIG 0.038554 - 37 H6 -7.447 8.929 -7.519 hc 1 LIG 0.038554 - 38 H7 -4.888 8.782 -8.496 ha 1 LIG 0.134954 - 39 H8 -2.665 9.751 -8.047 ha 1 LIG 0.138108 - 40 H9 -4.519 13.288 -6.474 ha 1 LIG 0.138108 - 41 H10 -6.740 12.317 -6.914 ha 1 LIG 0.134954 - 42 H11 -2.378 14.245 -6.087 h4 1 LIG 0.150259 - 43 H12 -0.605 10.629 -7.623 h4 1 LIG 0.143222 - 44 H13 -0.245 15.415 -5.564 h1 1 LIG 0.105045 - 45 H14 1.027 14.948 -6.709 h1 1 LIG 0.105045 - 46 H15 1.008 14.255 -5.081 h1 1 LIG 0.105045 - 47 H16 -3.941 12.548 -9.781 h1 1 LIG 0.089411 - 48 H17 -3.889 11.600 -11.321 h1 1 LIG 0.089411 - 49 H18 -2.122 14.812 -9.925 hc 1 LIG 0.055366 - 50 H19 -1.319 14.870 -11.477 hc 1 LIG 0.055366 - 51 H20 -3.321 15.206 -12.632 h1 1 LIG 0.063208 - 52 H21 -3.954 15.733 -11.039 h1 1 LIG 0.063208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 32 1 - 6 3 4 2 - 7 3 5 1 - 8 3 33 1 - 9 4 34 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 35 1 - 17 10 14 1 - 18 10 36 1 - 19 10 37 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 38 1 - 28 16 17 2 - 29 16 39 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 40 1 - 34 19 41 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 42 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 43 1 - 43 25 44 1 - 44 25 45 1 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 30 1 - 51 27 31 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/38/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/38/vacuum_sybyl.mol2 deleted file mode 100644 index 97fcacc..0000000 --- a/atm/cdk8/002_ffengine/forcefield/38/vacuum_sybyl.mol2 +++ /dev/null @@ -1,117 +0,0 @@ -@MOLECULE -LIG -52 56 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.368 12.363 -12.018 C.aa 1 LIG 0.006979 - 2 C2 -6.515 11.807 -10.737 C.ab 1 LIG -0.228452 - 3 C3 -7.715 10.575 -13.031 C.ad 1 LIG -0.205455 - 4 C4 -6.982 11.769 -13.125 C.ae 1 LIG -0.192221 - 5 C5 -7.814 10.011 -11.756 C.af 1 LIG 0.070613 - 6 C6 -7.241 10.618 -10.602 C.ah 1 LIG 0.058109 - 7 C7 -7.613 9.747 -9.512 C.ai 1 LIG 0.102270 - 8 N1 -8.285 8.732 -9.981 N.aj 1 LIG -0.420643 - 9 N2 -8.415 8.862 -11.297 N.ak 1 LIG -0.023218 - 10 C8 -7.336 9.892 -8.027 C.an 1 LIG 0.032889 - 11 N3 -4.365 13.720 -11.503 N.ao 1 LIG -0.349689 - 12 C9 -5.545 13.633 -12.194 C.ap 1 LIG 0.671840 - 13 O1 -5.940 14.523 -12.948 O.aq 1 LIG -0.615884 - 14 C10 -5.963 10.485 -7.736 C.av 1 LIG 0.089652 - 15 C11 -4.811 9.765 -8.052 C.aw 1 LIG -0.195545 - 16 C12 -3.552 10.314 -7.802 C.ax 1 LIG -0.193296 - 17 C13 -3.444 11.587 -7.232 C.ay 1 LIG 0.108759 - 18 C14 -4.596 12.304 -6.913 C.az 1 LIG -0.193296 - 19 C15 -5.853 11.754 -7.162 C.bb 1 LIG -0.195545 - 20 C16 -2.100 12.177 -6.966 C.bc 1 LIG 0.036204 - 21 C17 -1.771 13.421 -6.432 C.bd 1 LIG -0.191906 - 22 N4 -0.432 13.487 -6.391 N.bf 1 LIG 0.227513 - 23 N5 0.171 12.415 -6.849 N.bg 1 LIG -0.438264 - 24 C18 -0.804 11.600 -7.205 C.bh 1 LIG -0.015444 - 25 C19 0.385 14.593 -5.906 C.bj 1 LIG -0.204000 - 26 C20 -3.719 12.572 -10.844 C.bk 1 LIG 0.014432 - 27 C21 -2.235 12.946 -10.973 C.bl 1 LIG 0.297942 - 28 C22 -2.191 14.464 -10.953 C.bm 1 LIG -0.047765 - 29 C23 -3.512 14.909 -11.600 C.bn 1 LIG 0.023740 - 30 F1 -1.710 12.470 -12.116 F.bo 1 LIG -0.207821 - 31 F2 -1.517 12.436 -9.956 F.bp 1 LIG -0.207821 - 32 H1 -6.085 12.287 -9.868 H.bq 1 LIG 0.165025 - 33 H2 -8.168 10.119 -13.899 H.bs 1 LIG 0.141811 - 34 H3 -6.867 12.225 -14.097 H.bt 1 LIG 0.145677 - 35 H4 -8.910 8.158 -11.838 H.bu 1 LIG 0.284990 - 36 H5 -8.099 10.547 -7.598 H.bv 1 LIG 0.038554 - 37 H6 -7.447 8.929 -7.519 H.bw 1 LIG 0.038554 - 38 H7 -4.888 8.782 -8.496 H.bx 1 LIG 0.134954 - 39 H8 -2.665 9.751 -8.047 H.by 1 LIG 0.138108 - 40 H9 -4.519 13.288 -6.474 H.bz 1 LIG 0.138108 - 41 H10 -6.740 12.317 -6.914 H.cb 1 LIG 0.134954 - 42 H11 -2.378 14.245 -6.087 H.ci 1 LIG 0.150259 - 43 H12 -0.605 10.629 -7.623 H.cj 1 LIG 0.143222 - 44 H13 -0.245 15.415 -5.564 H.ck 1 LIG 0.105045 - 45 H14 1.027 14.948 -6.709 H.cm 1 LIG 0.105045 - 46 H15 1.008 14.255 -5.081 H.cn 1 LIG 0.105045 - 47 H16 -3.941 12.548 -9.781 H.ct 1 LIG 0.089411 - 48 H17 -3.889 11.600 -11.321 H.cw 1 LIG 0.089411 - 49 H18 -2.122 14.812 -9.925 H.da 1 LIG 0.055366 - 50 H19 -1.319 14.870 -11.477 H.db 1 LIG 0.055366 - 51 H20 -3.321 15.206 -12.632 H.dc 1 LIG 0.063208 - 52 H21 -3.954 15.733 -11.039 H.dd 1 LIG 0.063208 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 32 1 - 6 3 4 2 - 7 3 5 1 - 8 3 33 1 - 9 4 34 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 35 1 - 17 10 14 1 - 18 10 36 1 - 19 10 37 1 - 20 11 12 1 - 21 11 26 1 - 22 11 29 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 38 1 - 28 16 17 2 - 29 16 39 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 40 1 - 34 19 41 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 42 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 43 1 - 43 25 44 1 - 44 25 45 1 - 45 25 46 1 - 46 26 27 1 - 47 26 47 1 - 48 26 48 1 - 49 27 28 1 - 50 27 30 1 - 51 27 31 1 - 52 28 29 1 - 53 28 49 1 - 54 28 50 1 - 55 29 51 1 - 56 29 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/39/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/39/L1.frcmod deleted file mode 100644 index bc73c42..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/L1.frcmod +++ /dev/null @@ -1,442 +0,0 @@ -Force Field parameters of FGWWXXXOMYTMPD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 284.800 1.432 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 284.800 1.432 -bn-bo 232.500 1.538 -bn-db 375.900 1.097 -bn-dc 375.900 1.097 -bo-dd 375.900 1.097 -bo-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-dd 61.500 108.880 -ao-bo-de 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 85.300 107.970 -bk-bl-cw 46.900 109.560 -bk-bl-da 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 66.300 112.480 -bm-bl-cw 62.400 109.780 -bm-bl-da 62.400 109.780 -bm-bn-bo 85.300 107.970 -bm-bn-db 62.400 109.780 -bm-bn-dc 62.400 109.780 -bn-bo-dd 46.900 109.560 -bn-bo-de 46.900 109.560 -bo-bn-db 46.900 109.560 -bo-bn-dc 46.900 109.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -db-bn-dc 38.800 108.460 -dd-bo-de 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/39/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/39/L1.mol2 deleted file mode 100644 index ea6438f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/L1.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -L1 -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.350 12.355 -12.017 aa 1 L1 0.010682 - 2 C2 -6.494 11.798 -10.743 ab 1 L1 -0.234963 - 3 C3 -7.711 10.575 -13.039 ad 1 L1 -0.206481 - 4 C4 -6.973 11.772 -13.136 ae 1 L1 -0.189148 - 5 C5 -7.813 10.011 -11.765 af 1 L1 0.068749 - 6 C6 -7.231 10.617 -10.606 ah 1 L1 0.057011 - 7 C7 -7.611 9.752 -9.515 ai 1 L1 0.100219 - 8 N1 -8.287 8.739 -9.990 aj 1 L1 -0.424899 - 9 N2 -8.415 8.868 -11.301 ak 1 L1 -0.025482 - 10 C8 -7.337 9.889 -8.025 an 1 L1 0.033386 - 11 N3 -4.354 13.713 -11.463 ao 1 L1 -0.301593 - 12 C9 -5.536 13.643 -12.173 ap 1 L1 0.675368 - 13 O1 -5.953 14.567 -12.877 aq 1 L1 -0.616315 - 14 C10 -5.962 10.485 -7.736 av 1 L1 0.089769 - 15 C11 -5.853 11.757 -7.165 aw 1 L1 -0.195461 - 16 C12 -4.595 12.306 -6.918 ax 1 L1 -0.193352 - 17 C13 -3.445 11.586 -7.238 ay 1 L1 0.109082 - 18 C14 -3.555 10.312 -7.802 az 1 L1 -0.193352 - 19 C15 -4.813 9.765 -8.052 bb 1 L1 -0.195461 - 20 C16 -2.093 12.165 -6.979 bc 1 L1 0.036447 - 21 C17 -1.743 13.424 -6.497 bd 1 L1 -0.192403 - 22 N4 -0.406 13.459 -6.432 bf 1 L1 0.226380 - 23 N5 0.181 12.357 -6.807 bg 1 L1 -0.438311 - 24 C18 -0.803 11.552 -7.170 bh 1 L1 -0.014487 - 25 C19 0.426 14.570 -5.997 bj 1 L1 -0.203556 - 26 C20 -3.644 15.006 -11.329 bk 1 L1 -0.007849 - 27 C21 -2.185 14.866 -11.746 bl 1 L1 0.215624 - 28 O2 -1.525 13.697 -11.288 bm 1 L1 -0.471430 - 29 C22 -2.213 12.501 -11.633 bn 1 L1 0.215624 - 30 C23 -3.652 12.472 -11.012 bo 1 L1 -0.007849 - 31 H1 -6.053 12.278 -9.879 bp 1 L1 0.154674 - 32 H2 -8.168 10.118 -13.910 bq 1 L1 0.139578 - 33 H3 -6.860 12.236 -14.103 bs 1 L1 0.157369 - 34 H4 -8.914 8.160 -11.837 bt 1 L1 0.282573 - 35 H5 -8.098 10.542 -7.594 bu 1 L1 0.037438 - 36 H6 -7.439 8.925 -7.519 bv 1 L1 0.037438 - 37 H7 -6.742 12.318 -6.918 bw 1 L1 0.134173 - 38 H8 -4.511 13.287 -6.478 bx 1 L1 0.137072 - 39 H9 -2.667 9.748 -8.047 by 1 L1 0.137072 - 40 H10 -4.895 8.781 -8.494 bz 1 L1 0.134173 - 41 H11 -2.328 14.280 -6.204 cb 1 L1 0.149758 - 42 H12 -0.614 10.552 -7.540 ci 1 L1 0.144447 - 43 H13 -0.184 15.425 -5.710 cj 1 L1 0.104542 - 44 H14 1.095 14.868 -6.806 ck 1 L1 0.104542 - 45 H15 1.034 14.262 -5.146 cm 1 L1 0.104542 - 46 H16 -4.146 15.837 -11.840 cn 1 L1 0.057420 - 47 H17 -3.578 15.181 -10.262 ct 1 L1 0.057420 - 48 H18 -2.266 14.776 -12.819 cw 1 L1 0.021245 - 49 H19 -1.596 15.774 -11.599 da 1 L1 0.021245 - 50 H20 -2.236 12.397 -12.726 db 1 L1 0.021245 - 51 H21 -1.606 11.668 -11.280 dc 1 L1 0.021245 - 52 H22 -4.110 11.536 -11.355 dd 1 L1 0.057420 - 53 H23 -3.555 12.541 -9.930 de 1 L1 0.057420 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 29 30 1 - 54 29 50 1 - 55 29 51 1 - 56 30 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/39/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/39/L2.frcmod deleted file mode 100644 index bc73c42..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/L2.frcmod +++ /dev/null @@ -1,442 +0,0 @@ -Force Field parameters of FGWWXXXOMYTMPD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 284.800 1.432 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 284.800 1.432 -bn-bo 232.500 1.538 -bn-db 375.900 1.097 -bn-dc 375.900 1.097 -bo-dd 375.900 1.097 -bo-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-dd 61.500 108.880 -ao-bo-de 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 85.300 107.970 -bk-bl-cw 46.900 109.560 -bk-bl-da 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 66.300 112.480 -bm-bl-cw 62.400 109.780 -bm-bl-da 62.400 109.780 -bm-bn-bo 85.300 107.970 -bm-bn-db 62.400 109.780 -bm-bn-dc 62.400 109.780 -bn-bo-dd 46.900 109.560 -bn-bo-de 46.900 109.560 -bo-bn-db 46.900 109.560 -bo-bn-dc 46.900 109.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -db-bn-dc 38.800 108.460 -dd-bo-de 38.800 108.460 - -DIHE -aa-ab-ah-af 1 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SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/39/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/39/L2.mol2 deleted file mode 100644 index d52923c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/L2.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -L2 -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.350 12.355 -12.017 aa 1 L2 0.010682 - 2 C2 -6.494 11.798 -10.743 ab 1 L2 -0.234963 - 3 C3 -7.711 10.575 -13.039 ad 1 L2 -0.206481 - 4 C4 -6.973 11.772 -13.136 ae 1 L2 -0.189148 - 5 C5 -7.813 10.011 -11.765 af 1 L2 0.068749 - 6 C6 -7.231 10.617 -10.606 ah 1 L2 0.057011 - 7 C7 -7.611 9.752 -9.515 ai 1 L2 0.100219 - 8 N1 -8.287 8.739 -9.990 aj 1 L2 -0.424899 - 9 N2 -8.415 8.868 -11.301 ak 1 L2 -0.025482 - 10 C8 -7.337 9.889 -8.025 an 1 L2 0.033386 - 11 N3 -4.354 13.713 -11.463 ao 1 L2 -0.301593 - 12 C9 -5.536 13.643 -12.173 ap 1 L2 0.675368 - 13 O1 -5.953 14.567 -12.877 aq 1 L2 -0.616315 - 14 C10 -5.962 10.485 -7.736 av 1 L2 0.089769 - 15 C11 -5.853 11.757 -7.165 aw 1 L2 -0.195461 - 16 C12 -4.595 12.306 -6.918 ax 1 L2 -0.193352 - 17 C13 -3.445 11.586 -7.238 ay 1 L2 0.109082 - 18 C14 -3.555 10.312 -7.802 az 1 L2 -0.193352 - 19 C15 -4.813 9.765 -8.052 bb 1 L2 -0.195461 - 20 C16 -2.093 12.165 -6.979 bc 1 L2 0.036447 - 21 C17 -1.743 13.424 -6.497 bd 1 L2 -0.192403 - 22 N4 -0.406 13.459 -6.432 bf 1 L2 0.226380 - 23 N5 0.181 12.357 -6.807 bg 1 L2 -0.438311 - 24 C18 -0.803 11.552 -7.170 bh 1 L2 -0.014487 - 25 C19 0.426 14.570 -5.997 bj 1 L2 -0.203556 - 26 C20 -3.644 15.006 -11.329 bk 1 L2 -0.007849 - 27 C21 -2.185 14.866 -11.746 bl 1 L2 0.215624 - 28 O2 -1.525 13.697 -11.288 bm 1 L2 -0.471430 - 29 C22 -2.213 12.501 -11.633 bn 1 L2 0.215624 - 30 C23 -3.652 12.472 -11.012 bo 1 L2 -0.007849 - 31 H1 -6.053 12.278 -9.879 bp 1 L2 0.154674 - 32 H2 -8.168 10.118 -13.910 bq 1 L2 0.139578 - 33 H3 -6.860 12.236 -14.103 bs 1 L2 0.157369 - 34 H4 -8.914 8.160 -11.837 bt 1 L2 0.282573 - 35 H5 -8.098 10.542 -7.594 bu 1 L2 0.037438 - 36 H6 -7.439 8.925 -7.519 bv 1 L2 0.037438 - 37 H7 -6.742 12.318 -6.918 bw 1 L2 0.134173 - 38 H8 -4.511 13.287 -6.478 bx 1 L2 0.137072 - 39 H9 -2.667 9.748 -8.047 by 1 L2 0.137072 - 40 H10 -4.895 8.781 -8.494 bz 1 L2 0.134173 - 41 H11 -2.328 14.280 -6.204 cb 1 L2 0.149758 - 42 H12 -0.614 10.552 -7.540 ci 1 L2 0.144447 - 43 H13 -0.184 15.425 -5.710 cj 1 L2 0.104542 - 44 H14 1.095 14.868 -6.806 ck 1 L2 0.104542 - 45 H15 1.034 14.262 -5.146 cm 1 L2 0.104542 - 46 H16 -4.146 15.837 -11.840 cn 1 L2 0.057420 - 47 H17 -3.578 15.181 -10.262 ct 1 L2 0.057420 - 48 H18 -2.266 14.776 -12.819 cw 1 L2 0.021245 - 49 H19 -1.596 15.774 -11.599 da 1 L2 0.021245 - 50 H20 -2.236 12.397 -12.726 db 1 L2 0.021245 - 51 H21 -1.606 11.668 -11.280 dc 1 L2 0.021245 - 52 H22 -4.110 11.536 -11.355 dd 1 L2 0.057420 - 53 H23 -3.555 12.541 -9.930 de 1 L2 0.057420 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 29 30 1 - 54 29 50 1 - 55 29 51 1 - 56 30 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/39/leaprc_header b/atm/cdk8/002_ffengine/forcefield/39/leaprc_header deleted file mode 100644 index 0b3da33..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/leaprc_header +++ /dev/null @@ -1,56 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/39/ligand.ac b/atm/cdk8/002_ffengine/forcefield/39/ligand.ac deleted file mode 100644 index 2997ba2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/ligand.ac +++ /dev/null @@ -1,112 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H23 C23 N5 O2 -ATOM 1 C1 MOL 1 -6.350 12.355 -12.017 0.000000 ca -ATOM 2 C2 MOL 1 -6.494 11.798 -10.743 0.000000 ca -ATOM 3 C3 MOL 1 -7.711 10.575 -13.039 0.000000 ca -ATOM 4 C4 MOL 1 -6.973 11.772 -13.136 0.000000 ca -ATOM 5 C5 MOL 1 -7.813 10.011 -11.765 0.000000 ca -ATOM 6 C6 MOL 1 -7.231 10.617 -10.606 0.000000 ca -ATOM 7 C7 MOL 1 -7.611 9.752 -9.515 0.000000 cc -ATOM 8 N1 MOL 1 -8.287 8.739 -9.990 0.000000 nd -ATOM 9 N2 MOL 1 -8.415 8.868 -11.301 0.000000 na -ATOM 10 C8 MOL 1 -7.337 9.889 -8.025 0.000000 c3 -ATOM 11 N3 MOL 1 -4.354 13.713 -11.463 0.000000 n -ATOM 12 C9 MOL 1 -5.536 13.643 -12.173 0.000000 c -ATOM 13 O1 MOL 1 -5.953 14.567 -12.877 0.000000 o -ATOM 14 C10 MOL 1 -5.962 10.485 -7.736 0.000000 ca -ATOM 15 C11 MOL 1 -5.853 11.757 -7.165 0.000000 ca -ATOM 16 C12 MOL 1 -4.595 12.306 -6.918 0.000000 ca -ATOM 17 C13 MOL 1 -3.445 11.586 -7.238 0.000000 ca -ATOM 18 C14 MOL 1 -3.555 10.312 -7.802 0.000000 ca -ATOM 19 C15 MOL 1 -4.813 9.765 -8.052 0.000000 ca -ATOM 20 C16 MOL 1 -2.093 12.165 -6.979 0.000000 cc -ATOM 21 C17 MOL 1 -1.743 13.424 -6.497 0.000000 cd -ATOM 22 N4 MOL 1 -0.406 13.459 -6.432 0.000000 na -ATOM 23 N5 MOL 1 0.181 12.357 -6.807 0.000000 nd -ATOM 24 C18 MOL 1 -0.803 11.552 -7.170 0.000000 cc -ATOM 25 C19 MOL 1 0.426 14.570 -5.997 0.000000 c3 -ATOM 26 C20 MOL 1 -3.644 15.006 -11.329 0.000000 c3 -ATOM 27 C21 MOL 1 -2.185 14.866 -11.746 0.000000 c3 -ATOM 28 O2 MOL 1 -1.525 13.697 -11.288 0.000000 os -ATOM 29 C22 MOL 1 -2.213 12.501 -11.633 0.000000 c3 -ATOM 30 C23 MOL 1 -3.652 12.472 -11.012 0.000000 c3 -ATOM 31 H1 MOL 1 -6.053 12.278 -9.879 0.000000 ha -ATOM 32 H2 MOL 1 -8.168 10.118 -13.910 0.000000 ha -ATOM 33 H3 MOL 1 -6.860 12.236 -14.103 0.000000 ha -ATOM 34 H4 MOL 1 -8.914 8.160 -11.837 0.000000 hn -ATOM 35 H5 MOL 1 -8.098 10.542 -7.594 0.000000 hc -ATOM 36 H6 MOL 1 -7.439 8.925 -7.519 0.000000 hc -ATOM 37 H7 MOL 1 -6.742 12.318 -6.918 0.000000 ha -ATOM 38 H8 MOL 1 -4.511 13.287 -6.478 0.000000 ha -ATOM 39 H9 MOL 1 -2.667 9.748 -8.047 0.000000 ha -ATOM 40 H10 MOL 1 -4.895 8.781 -8.494 0.000000 ha -ATOM 41 H11 MOL 1 -2.328 14.280 -6.204 0.000000 h4 -ATOM 42 H12 MOL 1 -0.614 10.552 -7.540 0.000000 h4 -ATOM 43 H13 MOL 1 -0.184 15.425 -5.710 0.000000 h1 -ATOM 44 H14 MOL 1 1.095 14.868 -6.806 0.000000 h1 -ATOM 45 H15 MOL 1 1.034 14.262 -5.146 0.000000 h1 -ATOM 46 H16 MOL 1 -4.146 15.837 -11.840 0.000000 h1 -ATOM 47 H17 MOL 1 -3.578 15.181 -10.262 0.000000 h1 -ATOM 48 H18 MOL 1 -2.266 14.776 -12.819 0.000000 h1 -ATOM 49 H19 MOL 1 -1.596 15.774 -11.599 0.000000 h1 -ATOM 50 H20 MOL 1 -2.236 12.397 -12.726 0.000000 h1 -ATOM 51 H21 MOL 1 -1.606 11.668 -11.280 0.000000 h1 -ATOM 52 H22 MOL 1 -4.110 11.536 -11.355 0.000000 h1 -ATOM 53 H23 MOL 1 -3.555 12.541 -9.930 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 31 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 32 1 C3 H2 -BOND 9 4 33 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 34 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 35 1 C8 H5 -BOND 19 10 36 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 30 1 N3 C23 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 37 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 38 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 39 1 C14 H9 -BOND 34 19 40 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 41 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 42 1 C18 H12 -BOND 43 25 43 1 C19 H13 -BOND 44 25 44 1 C19 H14 -BOND 45 25 45 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 46 1 C20 H16 -BOND 48 26 47 1 C20 H17 -BOND 49 27 28 1 C21 O2 -BOND 50 27 48 1 C21 H18 -BOND 51 27 49 1 C21 H19 -BOND 52 28 29 1 O2 C22 -BOND 53 29 30 1 C22 C23 -BOND 54 29 50 1 C22 H20 -BOND 55 29 51 1 C22 H21 -BOND 56 30 52 1 C23 H22 -BOND 57 30 53 1 C23 H23 diff --git a/atm/cdk8/002_ffengine/forcefield/39/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/39/ligand.stxff deleted file mode 100644 index 8c932f8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/ligand.stxff +++ /dev/null @@ -1,169 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 os c3 harmonic 112.480 66.300 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 os c3 amber 0.0000 -1.0000 0.2400 0.0000 gaff nan nan -dihedralterm h1 c3 os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan -dihedralterm h1 c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/39/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/39/vacuum.frcmod deleted file mode 100644 index bc73c42..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/vacuum.frcmod +++ /dev/null @@ -1,442 +0,0 @@ -Force Field parameters of FGWWXXXOMYTMPD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 284.800 1.432 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 284.800 1.432 -bn-bo 232.500 1.538 -bn-db 375.900 1.097 -bn-dc 375.900 1.097 -bo-dd 375.900 1.097 -bo-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-dd 61.500 108.880 -ao-bo-de 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 85.300 107.970 -bk-bl-cw 46.900 109.560 -bk-bl-da 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 66.300 112.480 -bm-bl-cw 62.400 109.780 -bm-bl-da 62.400 109.780 -bm-bn-bo 85.300 107.970 -bm-bn-db 62.400 109.780 -bm-bn-dc 62.400 109.780 -bn-bo-dd 46.900 109.560 -bn-bo-de 46.900 109.560 -bo-bn-db 46.900 109.560 -bo-bn-dc 46.900 109.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -db-bn-dc 38.800 108.460 -dd-bo-de 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/39/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/39/vacuum.mol2 deleted file mode 100644 index 4555ba1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/vacuum.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.350 12.355 -12.017 aa 1 LIG 0.010682 - 2 C2 -6.494 11.798 -10.743 ab 1 LIG -0.234963 - 3 C3 -7.711 10.575 -13.039 ad 1 LIG -0.206481 - 4 C4 -6.973 11.772 -13.136 ae 1 LIG -0.189148 - 5 C5 -7.813 10.011 -11.765 af 1 LIG 0.068749 - 6 C6 -7.231 10.617 -10.606 ah 1 LIG 0.057011 - 7 C7 -7.611 9.752 -9.515 ai 1 LIG 0.100219 - 8 N1 -8.287 8.739 -9.990 aj 1 LIG -0.424899 - 9 N2 -8.415 8.868 -11.301 ak 1 LIG -0.025482 - 10 C8 -7.337 9.889 -8.025 an 1 LIG 0.033386 - 11 N3 -4.354 13.713 -11.463 ao 1 LIG -0.301593 - 12 C9 -5.536 13.643 -12.173 ap 1 LIG 0.675368 - 13 O1 -5.953 14.567 -12.877 aq 1 LIG -0.616315 - 14 C10 -5.962 10.485 -7.736 av 1 LIG 0.089769 - 15 C11 -5.853 11.757 -7.165 aw 1 LIG -0.195461 - 16 C12 -4.595 12.306 -6.918 ax 1 LIG -0.193352 - 17 C13 -3.445 11.586 -7.238 ay 1 LIG 0.109082 - 18 C14 -3.555 10.312 -7.802 az 1 LIG -0.193352 - 19 C15 -4.813 9.765 -8.052 bb 1 LIG -0.195461 - 20 C16 -2.093 12.165 -6.979 bc 1 LIG 0.036447 - 21 C17 -1.743 13.424 -6.497 bd 1 LIG -0.192403 - 22 N4 -0.406 13.459 -6.432 bf 1 LIG 0.226380 - 23 N5 0.181 12.357 -6.807 bg 1 LIG -0.438311 - 24 C18 -0.803 11.552 -7.170 bh 1 LIG -0.014487 - 25 C19 0.426 14.570 -5.997 bj 1 LIG -0.203556 - 26 C20 -3.644 15.006 -11.329 bk 1 LIG -0.007849 - 27 C21 -2.185 14.866 -11.746 bl 1 LIG 0.215624 - 28 O2 -1.525 13.697 -11.288 bm 1 LIG -0.471430 - 29 C22 -2.213 12.501 -11.633 bn 1 LIG 0.215624 - 30 C23 -3.652 12.472 -11.012 bo 1 LIG -0.007849 - 31 H1 -6.053 12.278 -9.879 bp 1 LIG 0.154674 - 32 H2 -8.168 10.118 -13.910 bq 1 LIG 0.139578 - 33 H3 -6.860 12.236 -14.103 bs 1 LIG 0.157369 - 34 H4 -8.914 8.160 -11.837 bt 1 LIG 0.282573 - 35 H5 -8.098 10.542 -7.594 bu 1 LIG 0.037438 - 36 H6 -7.439 8.925 -7.519 bv 1 LIG 0.037438 - 37 H7 -6.742 12.318 -6.918 bw 1 LIG 0.134173 - 38 H8 -4.511 13.287 -6.478 bx 1 LIG 0.137072 - 39 H9 -2.667 9.748 -8.047 by 1 LIG 0.137072 - 40 H10 -4.895 8.781 -8.494 bz 1 LIG 0.134173 - 41 H11 -2.328 14.280 -6.204 cb 1 LIG 0.149758 - 42 H12 -0.614 10.552 -7.540 ci 1 LIG 0.144447 - 43 H13 -0.184 15.425 -5.710 cj 1 LIG 0.104542 - 44 H14 1.095 14.868 -6.806 ck 1 LIG 0.104542 - 45 H15 1.034 14.262 -5.146 cm 1 LIG 0.104542 - 46 H16 -4.146 15.837 -11.840 cn 1 LIG 0.057420 - 47 H17 -3.578 15.181 -10.262 ct 1 LIG 0.057420 - 48 H18 -2.266 14.776 -12.819 cw 1 LIG 0.021245 - 49 H19 -1.596 15.774 -11.599 da 1 LIG 0.021245 - 50 H20 -2.236 12.397 -12.726 db 1 LIG 0.021245 - 51 H21 -1.606 11.668 -11.280 dc 1 LIG 0.021245 - 52 H22 -4.110 11.536 -11.355 dd 1 LIG 0.057420 - 53 H23 -3.555 12.541 -9.930 de 1 LIG 0.057420 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 29 30 1 - 54 29 50 1 - 55 29 51 1 - 56 30 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/39/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/39/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/39/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/39/vacuum_gaff.frcmod deleted file mode 100644 index bc73c42..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/vacuum_gaff.frcmod +++ /dev/null @@ -1,442 +0,0 @@ -Force Field parameters of FGWWXXXOMYTMPD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 284.800 1.432 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 284.800 1.432 -bn-bo 232.500 1.538 -bn-db 375.900 1.097 -bn-dc 375.900 1.097 -bo-dd 375.900 1.097 -bo-de 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-dd 61.500 108.880 -ao-bo-de 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 85.300 107.970 -bk-bl-cw 46.900 109.560 -bk-bl-da 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 66.300 112.480 -bm-bl-cw 62.400 109.780 -bm-bl-da 62.400 109.780 -bm-bn-bo 85.300 107.970 -bm-bn-db 62.400 109.780 -bm-bn-dc 62.400 109.780 -bn-bo-dd 46.900 109.560 -bn-bo-de 46.900 109.560 -bo-bn-db 46.900 109.560 -bo-bn-dc 46.900 109.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -db-bn-dc 38.800 108.460 -dd-bo-de 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/39/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/39/vacuum_stxat.mol2 deleted file mode 100644 index d38d2f1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/vacuum_stxat.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.350 12.355 -12.017 ca 1 LIG 0.010682 - 2 C2 -6.494 11.798 -10.743 ca 1 LIG -0.234963 - 3 C3 -7.711 10.575 -13.039 ca 1 LIG -0.206481 - 4 C4 -6.973 11.772 -13.136 ca 1 LIG -0.189148 - 5 C5 -7.813 10.011 -11.765 ca 1 LIG 0.068749 - 6 C6 -7.231 10.617 -10.606 ca 1 LIG 0.057011 - 7 C7 -7.611 9.752 -9.515 cc 1 LIG 0.100219 - 8 N1 -8.287 8.739 -9.990 nd 1 LIG -0.424899 - 9 N2 -8.415 8.868 -11.301 na 1 LIG -0.025482 - 10 C8 -7.337 9.889 -8.025 c3 1 LIG 0.033386 - 11 N3 -4.354 13.713 -11.463 n 1 LIG -0.301593 - 12 C9 -5.536 13.643 -12.173 c 1 LIG 0.675368 - 13 O1 -5.953 14.567 -12.877 o 1 LIG -0.616315 - 14 C10 -5.962 10.485 -7.736 ca 1 LIG 0.089769 - 15 C11 -5.853 11.757 -7.165 ca 1 LIG -0.195461 - 16 C12 -4.595 12.306 -6.918 ca 1 LIG -0.193352 - 17 C13 -3.445 11.586 -7.238 ca 1 LIG 0.109082 - 18 C14 -3.555 10.312 -7.802 ca 1 LIG -0.193352 - 19 C15 -4.813 9.765 -8.052 ca 1 LIG -0.195461 - 20 C16 -2.093 12.165 -6.979 cc 1 LIG 0.036447 - 21 C17 -1.743 13.424 -6.497 cd 1 LIG -0.192403 - 22 N4 -0.406 13.459 -6.432 na 1 LIG 0.226380 - 23 N5 0.181 12.357 -6.807 nd 1 LIG -0.438311 - 24 C18 -0.803 11.552 -7.170 cc 1 LIG -0.014487 - 25 C19 0.426 14.570 -5.997 c3 1 LIG -0.203556 - 26 C20 -3.644 15.006 -11.329 c3 1 LIG -0.007849 - 27 C21 -2.185 14.866 -11.746 c3 1 LIG 0.215624 - 28 O2 -1.525 13.697 -11.288 os 1 LIG -0.471430 - 29 C22 -2.213 12.501 -11.633 c3 1 LIG 0.215624 - 30 C23 -3.652 12.472 -11.012 c3 1 LIG -0.007849 - 31 H1 -6.053 12.278 -9.879 ha 1 LIG 0.154674 - 32 H2 -8.168 10.118 -13.910 ha 1 LIG 0.139578 - 33 H3 -6.860 12.236 -14.103 ha 1 LIG 0.157369 - 34 H4 -8.914 8.160 -11.837 hn 1 LIG 0.282573 - 35 H5 -8.098 10.542 -7.594 hc 1 LIG 0.037438 - 36 H6 -7.439 8.925 -7.519 hc 1 LIG 0.037438 - 37 H7 -6.742 12.318 -6.918 ha 1 LIG 0.134173 - 38 H8 -4.511 13.287 -6.478 ha 1 LIG 0.137072 - 39 H9 -2.667 9.748 -8.047 ha 1 LIG 0.137072 - 40 H10 -4.895 8.781 -8.494 ha 1 LIG 0.134173 - 41 H11 -2.328 14.280 -6.204 h4 1 LIG 0.149758 - 42 H12 -0.614 10.552 -7.540 h4 1 LIG 0.144447 - 43 H13 -0.184 15.425 -5.710 h1 1 LIG 0.104542 - 44 H14 1.095 14.868 -6.806 h1 1 LIG 0.104542 - 45 H15 1.034 14.262 -5.146 h1 1 LIG 0.104542 - 46 H16 -4.146 15.837 -11.840 h1 1 LIG 0.057420 - 47 H17 -3.578 15.181 -10.262 h1 1 LIG 0.057420 - 48 H18 -2.266 14.776 -12.819 h1 1 LIG 0.021245 - 49 H19 -1.596 15.774 -11.599 h1 1 LIG 0.021245 - 50 H20 -2.236 12.397 -12.726 h1 1 LIG 0.021245 - 51 H21 -1.606 11.668 -11.280 h1 1 LIG 0.021245 - 52 H22 -4.110 11.536 -11.355 h1 1 LIG 0.057420 - 53 H23 -3.555 12.541 -9.930 h1 1 LIG 0.057420 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 29 30 1 - 54 29 50 1 - 55 29 51 1 - 56 30 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/39/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/39/vacuum_sybyl.mol2 deleted file mode 100644 index f2b2660..0000000 --- a/atm/cdk8/002_ffengine/forcefield/39/vacuum_sybyl.mol2 +++ /dev/null @@ -1,119 +0,0 @@ -@MOLECULE -LIG -53 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.350 12.355 -12.017 C.aa 1 LIG 0.010682 - 2 C2 -6.494 11.798 -10.743 C.ab 1 LIG -0.234963 - 3 C3 -7.711 10.575 -13.039 C.ad 1 LIG -0.206481 - 4 C4 -6.973 11.772 -13.136 C.ae 1 LIG -0.189148 - 5 C5 -7.813 10.011 -11.765 C.af 1 LIG 0.068749 - 6 C6 -7.231 10.617 -10.606 C.ah 1 LIG 0.057011 - 7 C7 -7.611 9.752 -9.515 C.ai 1 LIG 0.100219 - 8 N1 -8.287 8.739 -9.990 N.aj 1 LIG -0.424899 - 9 N2 -8.415 8.868 -11.301 N.ak 1 LIG -0.025482 - 10 C8 -7.337 9.889 -8.025 C.an 1 LIG 0.033386 - 11 N3 -4.354 13.713 -11.463 N.ao 1 LIG -0.301593 - 12 C9 -5.536 13.643 -12.173 C.ap 1 LIG 0.675368 - 13 O1 -5.953 14.567 -12.877 O.aq 1 LIG -0.616315 - 14 C10 -5.962 10.485 -7.736 C.av 1 LIG 0.089769 - 15 C11 -5.853 11.757 -7.165 C.aw 1 LIG -0.195461 - 16 C12 -4.595 12.306 -6.918 C.ax 1 LIG -0.193352 - 17 C13 -3.445 11.586 -7.238 C.ay 1 LIG 0.109082 - 18 C14 -3.555 10.312 -7.802 C.az 1 LIG -0.193352 - 19 C15 -4.813 9.765 -8.052 C.bb 1 LIG -0.195461 - 20 C16 -2.093 12.165 -6.979 C.bc 1 LIG 0.036447 - 21 C17 -1.743 13.424 -6.497 C.bd 1 LIG -0.192403 - 22 N4 -0.406 13.459 -6.432 N.bf 1 LIG 0.226380 - 23 N5 0.181 12.357 -6.807 N.bg 1 LIG -0.438311 - 24 C18 -0.803 11.552 -7.170 C.bh 1 LIG -0.014487 - 25 C19 0.426 14.570 -5.997 C.bj 1 LIG -0.203556 - 26 C20 -3.644 15.006 -11.329 C.bk 1 LIG -0.007849 - 27 C21 -2.185 14.866 -11.746 C.bl 1 LIG 0.215624 - 28 O2 -1.525 13.697 -11.288 O.bm 1 LIG -0.471430 - 29 C22 -2.213 12.501 -11.633 C.bn 1 LIG 0.215624 - 30 C23 -3.652 12.472 -11.012 C.bo 1 LIG -0.007849 - 31 H1 -6.053 12.278 -9.879 H.bp 1 LIG 0.154674 - 32 H2 -8.168 10.118 -13.910 H.bq 1 LIG 0.139578 - 33 H3 -6.860 12.236 -14.103 H.bs 1 LIG 0.157369 - 34 H4 -8.914 8.160 -11.837 H.bt 1 LIG 0.282573 - 35 H5 -8.098 10.542 -7.594 H.bu 1 LIG 0.037438 - 36 H6 -7.439 8.925 -7.519 H.bv 1 LIG 0.037438 - 37 H7 -6.742 12.318 -6.918 H.bw 1 LIG 0.134173 - 38 H8 -4.511 13.287 -6.478 H.bx 1 LIG 0.137072 - 39 H9 -2.667 9.748 -8.047 H.by 1 LIG 0.137072 - 40 H10 -4.895 8.781 -8.494 H.bz 1 LIG 0.134173 - 41 H11 -2.328 14.280 -6.204 H.cb 1 LIG 0.149758 - 42 H12 -0.614 10.552 -7.540 H.ci 1 LIG 0.144447 - 43 H13 -0.184 15.425 -5.710 H.cj 1 LIG 0.104542 - 44 H14 1.095 14.868 -6.806 H.ck 1 LIG 0.104542 - 45 H15 1.034 14.262 -5.146 H.cm 1 LIG 0.104542 - 46 H16 -4.146 15.837 -11.840 H.cn 1 LIG 0.057420 - 47 H17 -3.578 15.181 -10.262 H.ct 1 LIG 0.057420 - 48 H18 -2.266 14.776 -12.819 H.cw 1 LIG 0.021245 - 49 H19 -1.596 15.774 -11.599 H.da 1 LIG 0.021245 - 50 H20 -2.236 12.397 -12.726 H.db 1 LIG 0.021245 - 51 H21 -1.606 11.668 -11.280 H.dc 1 LIG 0.021245 - 52 H22 -4.110 11.536 -11.355 H.dd 1 LIG 0.057420 - 53 H23 -3.555 12.541 -9.930 H.de 1 LIG 0.057420 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 29 30 1 - 54 29 50 1 - 55 29 51 1 - 56 30 52 1 - 57 30 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/40/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/40/L1.frcmod deleted file mode 100644 index 6dc447a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/L1.frcmod +++ /dev/null @@ -1,453 +0,0 @@ -Force Field parameters of QZIQKCPFANRCTO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 261.200 1.465 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 261.200 1.465 -bm-db 511.300 1.019 -bn-bo 232.500 1.538 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 375.900 1.097 -bo-df 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-de 61.500 108.880 -ao-bo-df 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 83.300 111.040 -bk-bl-cw 46.900 109.560 -bk-bl-da 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 65.700 112.350 -bl-bm-db 47.800 109.290 -bm-bl-cw 61.200 109.880 -bm-bl-da 61.200 109.880 -bm-bn-bo 83.300 111.040 -bm-bn-dc 61.200 109.880 -bm-bn-dd 61.200 109.880 -bn-bm-db 47.800 109.290 -bn-bo-de 46.900 109.560 -bn-bo-df 46.900 109.560 -bo-bn-dc 46.900 109.560 -bo-bn-dd 46.900 109.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -dc-bn-dd 38.800 108.460 -de-bo-df 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -0.050000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -0.020000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -0.050000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -0.020000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-db 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.96857 0.05220 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/40/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/40/L1.mol2 deleted file mode 100644 index 4aa1f52..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/L1.mol2 +++ /dev/null @@ -1,121 +0,0 @@ -@MOLECULE -L1 -54 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.358 12.363 -12.015 aa 1 L1 0.011418 - 2 C2 -6.501 11.802 -10.738 ab 1 L1 -0.235776 - 3 C3 -7.710 10.577 -13.038 ad 1 L1 -0.205656 - 4 C4 -6.978 11.776 -13.131 ae 1 L1 -0.187448 - 5 C5 -7.813 10.013 -11.762 af 1 L1 0.069246 - 6 C6 -7.234 10.620 -10.605 ah 1 L1 0.054638 - 7 C7 -7.612 9.751 -9.514 ai 1 L1 0.100927 - 8 N1 -8.283 8.741 -9.989 aj 1 L1 -0.418859 - 9 N2 -8.416 8.868 -11.302 ak 1 L1 -0.025284 - 10 C8 -7.336 9.888 -8.025 an 1 L1 0.036599 - 11 N3 -4.375 13.731 -11.448 ao 1 L1 -0.302135 - 12 C9 -5.540 13.648 -12.182 ap 1 L1 0.668631 - 13 O1 -5.931 14.546 -12.929 aq 1 L1 -0.627772 - 14 C10 -5.962 10.486 -7.736 av 1 L1 0.094275 - 15 C11 -4.811 9.766 -8.052 aw 1 L1 -0.193143 - 16 C12 -3.555 10.316 -7.801 ax 1 L1 -0.194538 - 17 C13 -3.446 11.591 -7.237 ay 1 L1 0.106440 - 18 C14 -4.599 12.307 -6.917 az 1 L1 -0.194538 - 19 C15 -5.855 11.757 -7.165 bb 1 L1 -0.193143 - 20 C16 -2.101 12.181 -6.976 bc 1 L1 0.035624 - 21 C17 -1.766 13.439 -6.477 bd 1 L1 -0.192758 - 22 N4 -0.431 13.491 -6.417 bf 1 L1 0.225714 - 23 N5 0.171 12.404 -6.812 bg 1 L1 -0.439178 - 24 C18 -0.803 11.588 -7.179 bh 1 L1 -0.016144 - 25 C19 0.385 14.608 -5.966 bj 1 L1 -0.203580 - 26 C20 -3.697 12.509 -10.918 bk 1 L1 0.016916 - 27 C21 -2.225 12.464 -11.443 bl 1 L1 0.282114 - 28 N6 -1.499 13.762 -11.065 bm 1 L1 -0.921967 - 29 C22 -2.204 14.936 -11.753 bn 1 L1 0.282114 - 30 C23 -3.676 15.033 -11.316 bo 1 L1 0.016916 - 31 H1 -6.058 12.279 -9.874 bp 1 L1 0.149241 - 32 H2 -8.162 10.118 -13.910 bq 1 L1 0.139880 - 33 H3 -6.863 12.240 -14.099 bs 1 L1 0.142209 - 34 H4 -8.914 8.162 -11.837 bt 1 L1 0.283602 - 35 H5 -8.096 10.544 -7.595 bu 1 L1 0.034900 - 36 H6 -7.439 8.926 -7.516 bv 1 L1 0.034900 - 37 H7 -4.893 8.782 -8.493 bw 1 L1 0.135779 - 38 H8 -2.663 9.754 -8.045 bx 1 L1 0.136221 - 39 H9 -4.519 13.288 -6.476 by 1 L1 0.136221 - 40 H10 -6.744 12.317 -6.918 bz 1 L1 0.135779 - 41 H11 -2.365 14.280 -6.168 cb 1 L1 0.149828 - 42 H12 -0.600 10.596 -7.562 ci 1 L1 0.142756 - 43 H13 -0.238 15.449 -5.663 cj 1 L1 0.104568 - 44 H14 1.046 14.929 -6.771 ck 1 L1 0.104568 - 45 H15 0.999 14.296 -5.122 cm 1 L1 0.104568 - 46 H16 -4.136 11.569 -11.282 cn 1 L1 0.059789 - 47 H17 -3.693 12.539 -9.827 ct 1 L1 0.059789 - 48 H18 -2.121 12.354 -12.531 cw 1 L1 0.030240 - 49 H19 -1.634 11.674 -10.967 da 1 L1 0.030240 - 50 H20 -0.520 13.732 -11.344 db 1 L1 0.255212 - 51 H21 -2.127 14.783 -12.819 dc 1 L1 0.030240 - 52 H22 -1.622 15.832 -11.513 dd 1 L1 0.030240 - 53 H23 -4.153 15.852 -11.865 de 1 L1 0.059789 - 54 H24 -3.681 15.281 -10.257 df 1 L1 0.059789 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 29 30 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 - 58 30 54 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/40/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/40/L2.frcmod deleted file mode 100644 index 6dc447a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/L2.frcmod +++ /dev/null @@ -1,453 +0,0 @@ -Force Field parameters of QZIQKCPFANRCTO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 261.200 1.465 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 261.200 1.465 -bm-db 511.300 1.019 -bn-bo 232.500 1.538 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 375.900 1.097 -bo-df 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-de 61.500 108.880 -ao-bo-df 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 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3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.96857 0.05220 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/40/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/40/L2.mol2 deleted file mode 100644 index f51cff8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/L2.mol2 +++ /dev/null @@ -1,121 +0,0 @@ -@MOLECULE -L2 -54 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.358 12.363 -12.015 aa 1 L2 0.011418 - 2 C2 -6.501 11.802 -10.738 ab 1 L2 -0.235776 - 3 C3 -7.710 10.577 -13.038 ad 1 L2 -0.205656 - 4 C4 -6.978 11.776 -13.131 ae 1 L2 -0.187448 - 5 C5 -7.813 10.013 -11.762 af 1 L2 0.069246 - 6 C6 -7.234 10.620 -10.605 ah 1 L2 0.054638 - 7 C7 -7.612 9.751 -9.514 ai 1 L2 0.100927 - 8 N1 -8.283 8.741 -9.989 aj 1 L2 -0.418859 - 9 N2 -8.416 8.868 -11.302 ak 1 L2 -0.025284 - 10 C8 -7.336 9.888 -8.025 an 1 L2 0.036599 - 11 N3 -4.375 13.731 -11.448 ao 1 L2 -0.302135 - 12 C9 -5.540 13.648 -12.182 ap 1 L2 0.668631 - 13 O1 -5.931 14.546 -12.929 aq 1 L2 -0.627772 - 14 C10 -5.962 10.486 -7.736 av 1 L2 0.094275 - 15 C11 -4.811 9.766 -8.052 aw 1 L2 -0.193143 - 16 C12 -3.555 10.316 -7.801 ax 1 L2 -0.194538 - 17 C13 -3.446 11.591 -7.237 ay 1 L2 0.106440 - 18 C14 -4.599 12.307 -6.917 az 1 L2 -0.194538 - 19 C15 -5.855 11.757 -7.165 bb 1 L2 -0.193143 - 20 C16 -2.101 12.181 -6.976 bc 1 L2 0.035624 - 21 C17 -1.766 13.439 -6.477 bd 1 L2 -0.192758 - 22 N4 -0.431 13.491 -6.417 bf 1 L2 0.225714 - 23 N5 0.171 12.404 -6.812 bg 1 L2 -0.439178 - 24 C18 -0.803 11.588 -7.179 bh 1 L2 -0.016144 - 25 C19 0.385 14.608 -5.966 bj 1 L2 -0.203580 - 26 C20 -3.697 12.509 -10.918 bk 1 L2 0.016916 - 27 C21 -2.225 12.464 -11.443 bl 1 L2 0.282114 - 28 N6 -1.499 13.762 -11.065 bm 1 L2 -0.921967 - 29 C22 -2.204 14.936 -11.753 bn 1 L2 0.282114 - 30 C23 -3.676 15.033 -11.316 bo 1 L2 0.016916 - 31 H1 -6.058 12.279 -9.874 bp 1 L2 0.149241 - 32 H2 -8.162 10.118 -13.910 bq 1 L2 0.139880 - 33 H3 -6.863 12.240 -14.099 bs 1 L2 0.142209 - 34 H4 -8.914 8.162 -11.837 bt 1 L2 0.283602 - 35 H5 -8.096 10.544 -7.595 bu 1 L2 0.034900 - 36 H6 -7.439 8.926 -7.516 bv 1 L2 0.034900 - 37 H7 -4.893 8.782 -8.493 bw 1 L2 0.135779 - 38 H8 -2.663 9.754 -8.045 bx 1 L2 0.136221 - 39 H9 -4.519 13.288 -6.476 by 1 L2 0.136221 - 40 H10 -6.744 12.317 -6.918 bz 1 L2 0.135779 - 41 H11 -2.365 14.280 -6.168 cb 1 L2 0.149828 - 42 H12 -0.600 10.596 -7.562 ci 1 L2 0.142756 - 43 H13 -0.238 15.449 -5.663 cj 1 L2 0.104568 - 44 H14 1.046 14.929 -6.771 ck 1 L2 0.104568 - 45 H15 0.999 14.296 -5.122 cm 1 L2 0.104568 - 46 H16 -4.136 11.569 -11.282 cn 1 L2 0.059789 - 47 H17 -3.693 12.539 -9.827 ct 1 L2 0.059789 - 48 H18 -2.121 12.354 -12.531 cw 1 L2 0.030240 - 49 H19 -1.634 11.674 -10.967 da 1 L2 0.030240 - 50 H20 -0.520 13.732 -11.344 db 1 L2 0.255212 - 51 H21 -2.127 14.783 -12.819 dc 1 L2 0.030240 - 52 H22 -1.622 15.832 -11.513 dd 1 L2 0.030240 - 53 H23 -4.153 15.852 -11.865 de 1 L2 0.059789 - 54 H24 -3.681 15.281 -10.257 df 1 L2 0.059789 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 29 30 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 - 58 30 54 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/40/leaprc_header b/atm/cdk8/002_ffengine/forcefield/40/leaprc_header deleted file mode 100644 index ccc6913..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/leaprc_header +++ /dev/null @@ -1,57 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "N" "sp3" } - { "bn" "C" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/40/ligand.ac b/atm/cdk8/002_ffengine/forcefield/40/ligand.ac deleted file mode 100644 index ed1a955..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/ligand.ac +++ /dev/null @@ -1,114 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H24 C23 N6 O1 -ATOM 1 C1 MOL 1 -6.358 12.363 -12.015 0.000000 ca -ATOM 2 C2 MOL 1 -6.501 11.802 -10.738 0.000000 ca -ATOM 3 C3 MOL 1 -7.710 10.577 -13.038 0.000000 ca -ATOM 4 C4 MOL 1 -6.978 11.776 -13.131 0.000000 ca -ATOM 5 C5 MOL 1 -7.813 10.013 -11.762 0.000000 ca -ATOM 6 C6 MOL 1 -7.234 10.620 -10.605 0.000000 ca -ATOM 7 C7 MOL 1 -7.612 9.751 -9.514 0.000000 cc -ATOM 8 N1 MOL 1 -8.283 8.741 -9.989 0.000000 nd -ATOM 9 N2 MOL 1 -8.416 8.868 -11.302 0.000000 na -ATOM 10 C8 MOL 1 -7.336 9.888 -8.025 0.000000 c3 -ATOM 11 N3 MOL 1 -4.375 13.731 -11.448 0.000000 n -ATOM 12 C9 MOL 1 -5.540 13.648 -12.182 0.000000 c -ATOM 13 O1 MOL 1 -5.931 14.546 -12.929 0.000000 o -ATOM 14 C10 MOL 1 -5.962 10.486 -7.736 0.000000 ca -ATOM 15 C11 MOL 1 -4.811 9.766 -8.052 0.000000 ca -ATOM 16 C12 MOL 1 -3.555 10.316 -7.801 0.000000 ca -ATOM 17 C13 MOL 1 -3.446 11.591 -7.237 0.000000 ca -ATOM 18 C14 MOL 1 -4.599 12.307 -6.917 0.000000 ca -ATOM 19 C15 MOL 1 -5.855 11.757 -7.165 0.000000 ca -ATOM 20 C16 MOL 1 -2.101 12.181 -6.976 0.000000 cc -ATOM 21 C17 MOL 1 -1.766 13.439 -6.477 0.000000 cd -ATOM 22 N4 MOL 1 -0.431 13.491 -6.417 0.000000 na -ATOM 23 N5 MOL 1 0.171 12.404 -6.812 0.000000 nd -ATOM 24 C18 MOL 1 -0.803 11.588 -7.179 0.000000 cc -ATOM 25 C19 MOL 1 0.385 14.608 -5.966 0.000000 c3 -ATOM 26 C20 MOL 1 -3.697 12.509 -10.918 0.000000 c3 -ATOM 27 C21 MOL 1 -2.225 12.464 -11.443 0.000000 c3 -ATOM 28 N6 MOL 1 -1.499 13.762 -11.065 0.000000 n7 -ATOM 29 C22 MOL 1 -2.204 14.936 -11.753 0.000000 c3 -ATOM 30 C23 MOL 1 -3.676 15.033 -11.316 0.000000 c3 -ATOM 31 H1 MOL 1 -6.058 12.279 -9.874 0.000000 ha -ATOM 32 H2 MOL 1 -8.162 10.118 -13.910 0.000000 ha -ATOM 33 H3 MOL 1 -6.863 12.240 -14.099 0.000000 ha -ATOM 34 H4 MOL 1 -8.914 8.162 -11.837 0.000000 hn -ATOM 35 H5 MOL 1 -8.096 10.544 -7.595 0.000000 hc -ATOM 36 H6 MOL 1 -7.439 8.926 -7.516 0.000000 hc -ATOM 37 H7 MOL 1 -4.893 8.782 -8.493 0.000000 ha -ATOM 38 H8 MOL 1 -2.663 9.754 -8.045 0.000000 ha -ATOM 39 H9 MOL 1 -4.519 13.288 -6.476 0.000000 ha -ATOM 40 H10 MOL 1 -6.744 12.317 -6.918 0.000000 ha -ATOM 41 H11 MOL 1 -2.365 14.280 -6.168 0.000000 h4 -ATOM 42 H12 MOL 1 -0.600 10.596 -7.562 0.000000 h4 -ATOM 43 H13 MOL 1 -0.238 15.449 -5.663 0.000000 h1 -ATOM 44 H14 MOL 1 1.046 14.929 -6.771 0.000000 h1 -ATOM 45 H15 MOL 1 0.999 14.296 -5.122 0.000000 h1 -ATOM 46 H16 MOL 1 -4.136 11.569 -11.282 0.000000 h1 -ATOM 47 H17 MOL 1 -3.693 12.539 -9.827 0.000000 h1 -ATOM 48 H18 MOL 1 -2.121 12.354 -12.531 0.000000 h1 -ATOM 49 H19 MOL 1 -1.634 11.674 -10.967 0.000000 h1 -ATOM 50 H20 MOL 1 -0.520 13.732 -11.344 0.000000 hn -ATOM 51 H21 MOL 1 -2.127 14.783 -12.819 0.000000 h1 -ATOM 52 H22 MOL 1 -1.622 15.832 -11.513 0.000000 h1 -ATOM 53 H23 MOL 1 -4.153 15.852 -11.865 0.000000 h1 -ATOM 54 H24 MOL 1 -3.681 15.281 -10.257 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 31 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 32 1 C3 H2 -BOND 9 4 33 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 34 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 35 1 C8 H5 -BOND 19 10 36 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 30 1 N3 C23 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 37 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 38 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 39 1 C14 H9 -BOND 34 19 40 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 41 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 42 1 C18 H12 -BOND 43 25 43 1 C19 H13 -BOND 44 25 44 1 C19 H14 -BOND 45 25 45 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 46 1 C20 H16 -BOND 48 26 47 1 C20 H17 -BOND 49 27 28 1 C21 N6 -BOND 50 27 48 1 C21 H18 -BOND 51 27 49 1 C21 H19 -BOND 52 28 29 1 N6 C22 -BOND 53 28 50 1 N6 H20 -BOND 54 29 30 1 C22 C23 -BOND 55 29 51 1 C22 H21 -BOND 56 29 52 1 C22 H22 -BOND 57 30 53 1 C23 H23 -BOND 58 30 54 1 C23 H24 diff --git a/atm/cdk8/002_ffengine/forcefield/40/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/40/ligand.stxff deleted file mode 100644 index 64a46e8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/ligand.stxff +++ /dev/null @@ -1,173 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n7 LJ12_6 14.010 3.5076 0.0522 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 n7 harmonic 1.465 261.20 gaff nan nan -bondterm hn n7 harmonic 1.019 511.30 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c3 c3 n7 harmonic 111.040 83.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 n7 c3 harmonic 112.350 65.700 gaff nan nan -angleterm c3 n7 hn harmonic 109.290 47.800 gaff nan nan -angleterm h1 c3 n7 harmonic 109.880 61.200 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 c3 n7 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n7 c3 amber 0.0000 -0.0500 -0.0200 0.0000 gaff nan nan -dihedralterm c3 c3 n7 hn amber 0.0000 0.0000 0.2170 0.0000 gaff nan nan -dihedralterm h1 c3 n7 c3 amber 0.0000 0.0000 0.2250 0.0000 gaff nan nan -dihedralterm h1 c3 c3 n7 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 n7 hn amber 0.0000 0.0000 0.3000 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/40/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/40/vacuum.frcmod deleted file mode 100644 index 6dc447a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/vacuum.frcmod +++ /dev/null @@ -1,453 +0,0 @@ -Force Field parameters of QZIQKCPFANRCTO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 261.200 1.465 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 261.200 1.465 -bm-db 511.300 1.019 -bn-bo 232.500 1.538 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 375.900 1.097 -bo-df 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-de 61.500 108.880 -ao-bo-df 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 83.300 111.040 -bk-bl-cw 46.900 109.560 -bk-bl-da 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 65.700 112.350 -bl-bm-db 47.800 109.290 -bm-bl-cw 61.200 109.880 -bm-bl-da 61.200 109.880 -bm-bn-bo 83.300 111.040 -bm-bn-dc 61.200 109.880 -bm-bn-dd 61.200 109.880 -bn-bm-db 47.800 109.290 -bn-bo-de 46.900 109.560 -bn-bo-df 46.900 109.560 -bo-bn-dc 46.900 109.560 -bo-bn-dd 46.900 109.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -dc-bn-dd 38.800 108.460 -de-bo-df 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -0.050000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -0.020000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -0.050000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -0.020000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-db 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.96857 0.05220 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/40/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/40/vacuum.mol2 deleted file mode 100644 index f2f90e9..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/vacuum.mol2 +++ /dev/null @@ -1,121 +0,0 @@ -@MOLECULE -LIG -54 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.358 12.363 -12.015 aa 1 LIG 0.011418 - 2 C2 -6.501 11.802 -10.738 ab 1 LIG -0.235776 - 3 C3 -7.710 10.577 -13.038 ad 1 LIG -0.205656 - 4 C4 -6.978 11.776 -13.131 ae 1 LIG -0.187448 - 5 C5 -7.813 10.013 -11.762 af 1 LIG 0.069246 - 6 C6 -7.234 10.620 -10.605 ah 1 LIG 0.054638 - 7 C7 -7.612 9.751 -9.514 ai 1 LIG 0.100927 - 8 N1 -8.283 8.741 -9.989 aj 1 LIG -0.418859 - 9 N2 -8.416 8.868 -11.302 ak 1 LIG -0.025284 - 10 C8 -7.336 9.888 -8.025 an 1 LIG 0.036599 - 11 N3 -4.375 13.731 -11.448 ao 1 LIG -0.302135 - 12 C9 -5.540 13.648 -12.182 ap 1 LIG 0.668631 - 13 O1 -5.931 14.546 -12.929 aq 1 LIG -0.627772 - 14 C10 -5.962 10.486 -7.736 av 1 LIG 0.094275 - 15 C11 -4.811 9.766 -8.052 aw 1 LIG -0.193143 - 16 C12 -3.555 10.316 -7.801 ax 1 LIG -0.194538 - 17 C13 -3.446 11.591 -7.237 ay 1 LIG 0.106440 - 18 C14 -4.599 12.307 -6.917 az 1 LIG -0.194538 - 19 C15 -5.855 11.757 -7.165 bb 1 LIG -0.193143 - 20 C16 -2.101 12.181 -6.976 bc 1 LIG 0.035624 - 21 C17 -1.766 13.439 -6.477 bd 1 LIG -0.192758 - 22 N4 -0.431 13.491 -6.417 bf 1 LIG 0.225714 - 23 N5 0.171 12.404 -6.812 bg 1 LIG -0.439178 - 24 C18 -0.803 11.588 -7.179 bh 1 LIG -0.016144 - 25 C19 0.385 14.608 -5.966 bj 1 LIG -0.203580 - 26 C20 -3.697 12.509 -10.918 bk 1 LIG 0.016916 - 27 C21 -2.225 12.464 -11.443 bl 1 LIG 0.282114 - 28 N6 -1.499 13.762 -11.065 bm 1 LIG -0.921967 - 29 C22 -2.204 14.936 -11.753 bn 1 LIG 0.282114 - 30 C23 -3.676 15.033 -11.316 bo 1 LIG 0.016916 - 31 H1 -6.058 12.279 -9.874 bp 1 LIG 0.149241 - 32 H2 -8.162 10.118 -13.910 bq 1 LIG 0.139880 - 33 H3 -6.863 12.240 -14.099 bs 1 LIG 0.142209 - 34 H4 -8.914 8.162 -11.837 bt 1 LIG 0.283602 - 35 H5 -8.096 10.544 -7.595 bu 1 LIG 0.034900 - 36 H6 -7.439 8.926 -7.516 bv 1 LIG 0.034900 - 37 H7 -4.893 8.782 -8.493 bw 1 LIG 0.135779 - 38 H8 -2.663 9.754 -8.045 bx 1 LIG 0.136221 - 39 H9 -4.519 13.288 -6.476 by 1 LIG 0.136221 - 40 H10 -6.744 12.317 -6.918 bz 1 LIG 0.135779 - 41 H11 -2.365 14.280 -6.168 cb 1 LIG 0.149828 - 42 H12 -0.600 10.596 -7.562 ci 1 LIG 0.142756 - 43 H13 -0.238 15.449 -5.663 cj 1 LIG 0.104568 - 44 H14 1.046 14.929 -6.771 ck 1 LIG 0.104568 - 45 H15 0.999 14.296 -5.122 cm 1 LIG 0.104568 - 46 H16 -4.136 11.569 -11.282 cn 1 LIG 0.059789 - 47 H17 -3.693 12.539 -9.827 ct 1 LIG 0.059789 - 48 H18 -2.121 12.354 -12.531 cw 1 LIG 0.030240 - 49 H19 -1.634 11.674 -10.967 da 1 LIG 0.030240 - 50 H20 -0.520 13.732 -11.344 db 1 LIG 0.255212 - 51 H21 -2.127 14.783 -12.819 dc 1 LIG 0.030240 - 52 H22 -1.622 15.832 -11.513 dd 1 LIG 0.030240 - 53 H23 -4.153 15.852 -11.865 de 1 LIG 0.059789 - 54 H24 -3.681 15.281 -10.257 df 1 LIG 0.059789 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 29 30 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 - 58 30 54 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/40/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/40/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/40/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/40/vacuum_gaff.frcmod deleted file mode 100644 index 6dc447a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/vacuum_gaff.frcmod +++ /dev/null @@ -1,453 +0,0 @@ -Force Field parameters of QZIQKCPFANRCTO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 261.200 1.465 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 261.200 1.465 -bm-db 511.300 1.019 -bn-bo 232.500 1.538 -bn-dc 375.900 1.097 -bn-dd 375.900 1.097 -bo-de 375.900 1.097 -bo-df 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-de 61.500 108.880 -ao-bo-df 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 83.300 111.040 -bk-bl-cw 46.900 109.560 -bk-bl-da 46.900 109.560 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 65.700 112.350 -bl-bm-db 47.800 109.290 -bm-bl-cw 61.200 109.880 -bm-bl-da 61.200 109.880 -bm-bn-bo 83.300 111.040 -bm-bn-dc 61.200 109.880 -bm-bn-dd 61.200 109.880 -bn-bm-db 47.800 109.290 -bn-bo-de 46.900 109.560 -bn-bo-df 46.900 109.560 -bo-bn-dc 46.900 109.560 -bo-bn-dd 46.900 109.560 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 38.800 108.460 -dc-bn-dd 38.800 108.460 -de-bo-df 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -0.050000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -0.020000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -0.050000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -0.020000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-db 1 0.217000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dc 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.300000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.96857 0.05220 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/40/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/40/vacuum_stxat.mol2 deleted file mode 100644 index 401f643..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/vacuum_stxat.mol2 +++ /dev/null @@ -1,121 +0,0 @@ -@MOLECULE -LIG -54 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.358 12.363 -12.015 ca 1 LIG 0.011418 - 2 C2 -6.501 11.802 -10.738 ca 1 LIG -0.235776 - 3 C3 -7.710 10.577 -13.038 ca 1 LIG -0.205656 - 4 C4 -6.978 11.776 -13.131 ca 1 LIG -0.187448 - 5 C5 -7.813 10.013 -11.762 ca 1 LIG 0.069246 - 6 C6 -7.234 10.620 -10.605 ca 1 LIG 0.054638 - 7 C7 -7.612 9.751 -9.514 cc 1 LIG 0.100927 - 8 N1 -8.283 8.741 -9.989 nd 1 LIG -0.418859 - 9 N2 -8.416 8.868 -11.302 na 1 LIG -0.025284 - 10 C8 -7.336 9.888 -8.025 c3 1 LIG 0.036599 - 11 N3 -4.375 13.731 -11.448 n 1 LIG -0.302135 - 12 C9 -5.540 13.648 -12.182 c 1 LIG 0.668631 - 13 O1 -5.931 14.546 -12.929 o 1 LIG -0.627772 - 14 C10 -5.962 10.486 -7.736 ca 1 LIG 0.094275 - 15 C11 -4.811 9.766 -8.052 ca 1 LIG -0.193143 - 16 C12 -3.555 10.316 -7.801 ca 1 LIG -0.194538 - 17 C13 -3.446 11.591 -7.237 ca 1 LIG 0.106440 - 18 C14 -4.599 12.307 -6.917 ca 1 LIG -0.194538 - 19 C15 -5.855 11.757 -7.165 ca 1 LIG -0.193143 - 20 C16 -2.101 12.181 -6.976 cc 1 LIG 0.035624 - 21 C17 -1.766 13.439 -6.477 cd 1 LIG -0.192758 - 22 N4 -0.431 13.491 -6.417 na 1 LIG 0.225714 - 23 N5 0.171 12.404 -6.812 nd 1 LIG -0.439178 - 24 C18 -0.803 11.588 -7.179 cc 1 LIG -0.016144 - 25 C19 0.385 14.608 -5.966 c3 1 LIG -0.203580 - 26 C20 -3.697 12.509 -10.918 c3 1 LIG 0.016916 - 27 C21 -2.225 12.464 -11.443 c3 1 LIG 0.282114 - 28 N6 -1.499 13.762 -11.065 n7 1 LIG -0.921967 - 29 C22 -2.204 14.936 -11.753 c3 1 LIG 0.282114 - 30 C23 -3.676 15.033 -11.316 c3 1 LIG 0.016916 - 31 H1 -6.058 12.279 -9.874 ha 1 LIG 0.149241 - 32 H2 -8.162 10.118 -13.910 ha 1 LIG 0.139880 - 33 H3 -6.863 12.240 -14.099 ha 1 LIG 0.142209 - 34 H4 -8.914 8.162 -11.837 hn 1 LIG 0.283602 - 35 H5 -8.096 10.544 -7.595 hc 1 LIG 0.034900 - 36 H6 -7.439 8.926 -7.516 hc 1 LIG 0.034900 - 37 H7 -4.893 8.782 -8.493 ha 1 LIG 0.135779 - 38 H8 -2.663 9.754 -8.045 ha 1 LIG 0.136221 - 39 H9 -4.519 13.288 -6.476 ha 1 LIG 0.136221 - 40 H10 -6.744 12.317 -6.918 ha 1 LIG 0.135779 - 41 H11 -2.365 14.280 -6.168 h4 1 LIG 0.149828 - 42 H12 -0.600 10.596 -7.562 h4 1 LIG 0.142756 - 43 H13 -0.238 15.449 -5.663 h1 1 LIG 0.104568 - 44 H14 1.046 14.929 -6.771 h1 1 LIG 0.104568 - 45 H15 0.999 14.296 -5.122 h1 1 LIG 0.104568 - 46 H16 -4.136 11.569 -11.282 h1 1 LIG 0.059789 - 47 H17 -3.693 12.539 -9.827 h1 1 LIG 0.059789 - 48 H18 -2.121 12.354 -12.531 h1 1 LIG 0.030240 - 49 H19 -1.634 11.674 -10.967 h1 1 LIG 0.030240 - 50 H20 -0.520 13.732 -11.344 hn 1 LIG 0.255212 - 51 H21 -2.127 14.783 -12.819 h1 1 LIG 0.030240 - 52 H22 -1.622 15.832 -11.513 h1 1 LIG 0.030240 - 53 H23 -4.153 15.852 -11.865 h1 1 LIG 0.059789 - 54 H24 -3.681 15.281 -10.257 h1 1 LIG 0.059789 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 29 30 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 - 58 30 54 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/40/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/40/vacuum_sybyl.mol2 deleted file mode 100644 index fa233a6..0000000 --- a/atm/cdk8/002_ffengine/forcefield/40/vacuum_sybyl.mol2 +++ /dev/null @@ -1,121 +0,0 @@ -@MOLECULE -LIG -54 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.358 12.363 -12.015 C.aa 1 LIG 0.011418 - 2 C2 -6.501 11.802 -10.738 C.ab 1 LIG -0.235776 - 3 C3 -7.710 10.577 -13.038 C.ad 1 LIG -0.205656 - 4 C4 -6.978 11.776 -13.131 C.ae 1 LIG -0.187448 - 5 C5 -7.813 10.013 -11.762 C.af 1 LIG 0.069246 - 6 C6 -7.234 10.620 -10.605 C.ah 1 LIG 0.054638 - 7 C7 -7.612 9.751 -9.514 C.ai 1 LIG 0.100927 - 8 N1 -8.283 8.741 -9.989 N.aj 1 LIG -0.418859 - 9 N2 -8.416 8.868 -11.302 N.ak 1 LIG -0.025284 - 10 C8 -7.336 9.888 -8.025 C.an 1 LIG 0.036599 - 11 N3 -4.375 13.731 -11.448 N.ao 1 LIG -0.302135 - 12 C9 -5.540 13.648 -12.182 C.ap 1 LIG 0.668631 - 13 O1 -5.931 14.546 -12.929 O.aq 1 LIG -0.627772 - 14 C10 -5.962 10.486 -7.736 C.av 1 LIG 0.094275 - 15 C11 -4.811 9.766 -8.052 C.aw 1 LIG -0.193143 - 16 C12 -3.555 10.316 -7.801 C.ax 1 LIG -0.194538 - 17 C13 -3.446 11.591 -7.237 C.ay 1 LIG 0.106440 - 18 C14 -4.599 12.307 -6.917 C.az 1 LIG -0.194538 - 19 C15 -5.855 11.757 -7.165 C.bb 1 LIG -0.193143 - 20 C16 -2.101 12.181 -6.976 C.bc 1 LIG 0.035624 - 21 C17 -1.766 13.439 -6.477 C.bd 1 LIG -0.192758 - 22 N4 -0.431 13.491 -6.417 N.bf 1 LIG 0.225714 - 23 N5 0.171 12.404 -6.812 N.bg 1 LIG -0.439178 - 24 C18 -0.803 11.588 -7.179 C.bh 1 LIG -0.016144 - 25 C19 0.385 14.608 -5.966 C.bj 1 LIG -0.203580 - 26 C20 -3.697 12.509 -10.918 C.bk 1 LIG 0.016916 - 27 C21 -2.225 12.464 -11.443 C.bl 1 LIG 0.282114 - 28 N6 -1.499 13.762 -11.065 N.bm 1 LIG -0.921967 - 29 C22 -2.204 14.936 -11.753 C.bn 1 LIG 0.282114 - 30 C23 -3.676 15.033 -11.316 C.bo 1 LIG 0.016916 - 31 H1 -6.058 12.279 -9.874 H.bp 1 LIG 0.149241 - 32 H2 -8.162 10.118 -13.910 H.bq 1 LIG 0.139880 - 33 H3 -6.863 12.240 -14.099 H.bs 1 LIG 0.142209 - 34 H4 -8.914 8.162 -11.837 H.bt 1 LIG 0.283602 - 35 H5 -8.096 10.544 -7.595 H.bu 1 LIG 0.034900 - 36 H6 -7.439 8.926 -7.516 H.bv 1 LIG 0.034900 - 37 H7 -4.893 8.782 -8.493 H.bw 1 LIG 0.135779 - 38 H8 -2.663 9.754 -8.045 H.bx 1 LIG 0.136221 - 39 H9 -4.519 13.288 -6.476 H.by 1 LIG 0.136221 - 40 H10 -6.744 12.317 -6.918 H.bz 1 LIG 0.135779 - 41 H11 -2.365 14.280 -6.168 H.cb 1 LIG 0.149828 - 42 H12 -0.600 10.596 -7.562 H.ci 1 LIG 0.142756 - 43 H13 -0.238 15.449 -5.663 H.cj 1 LIG 0.104568 - 44 H14 1.046 14.929 -6.771 H.ck 1 LIG 0.104568 - 45 H15 0.999 14.296 -5.122 H.cm 1 LIG 0.104568 - 46 H16 -4.136 11.569 -11.282 H.cn 1 LIG 0.059789 - 47 H17 -3.693 12.539 -9.827 H.ct 1 LIG 0.059789 - 48 H18 -2.121 12.354 -12.531 H.cw 1 LIG 0.030240 - 49 H19 -1.634 11.674 -10.967 H.da 1 LIG 0.030240 - 50 H20 -0.520 13.732 -11.344 H.db 1 LIG 0.255212 - 51 H21 -2.127 14.783 -12.819 H.dc 1 LIG 0.030240 - 52 H22 -1.622 15.832 -11.513 H.dd 1 LIG 0.030240 - 53 H23 -4.153 15.852 -11.865 H.de 1 LIG 0.059789 - 54 H24 -3.681 15.281 -10.257 H.df 1 LIG 0.059789 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 29 30 1 - 55 29 51 1 - 56 29 52 1 - 57 30 53 1 - 58 30 54 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/41/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/41/L1.frcmod deleted file mode 100644 index c8901ea..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/L1.frcmod +++ /dev/null @@ -1,467 +0,0 @@ -Force Field parameters of GEANABGVEPQZHT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 232.500 1.538 -bm-db 375.900 1.097 -bm-dc 375.900 1.097 -bn-bo 232.500 1.538 -bn-dd 375.900 1.097 -bn-de 375.900 1.097 -bo-df 375.900 1.097 -bo-dg 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-df 61.500 108.880 -ao-bo-dg 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-cw 46.800 109.800 -bk-bl-da 46.800 109.800 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-db 46.800 109.800 -bl-bm-dc 46.800 109.800 -bm-bl-cw 46.800 109.800 -bm-bl-da 46.800 109.800 -bm-bn-bo 64.900 111.510 -bm-bn-dd 46.800 109.800 -bm-bn-de 46.800 109.800 -bn-bm-db 46.800 109.800 -bn-bm-dc 46.800 109.800 -bn-bo-df 46.900 109.560 -bn-bo-dg 46.900 109.560 -bo-bn-dd 46.800 109.800 -bo-bn-de 46.800 109.800 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 39.000 107.580 -db-bm-dc 39.000 107.580 -dd-bn-de 39.000 107.580 -df-bo-dg 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-dc 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-dc 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-de 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bm-bn-dd 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bm-bn-de 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/41/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/41/L1.mol2 deleted file mode 100644 index 0c3fd3c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/L1.mol2 +++ /dev/null @@ -1,123 +0,0 @@ -@MOLECULE -L1 -55 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.337 12.351 -12.017 aa 1 L1 0.010258 - 2 C2 -6.474 11.782 -10.753 ab 1 L1 -0.231143 - 3 C3 -7.704 10.577 -13.042 ad 1 L1 -0.206081 - 4 C4 -6.970 11.771 -13.141 ae 1 L1 -0.190035 - 5 C5 -7.812 10.006 -11.768 af 1 L1 0.069198 - 6 C6 -7.214 10.615 -10.608 ah 1 L1 0.056897 - 7 C7 -7.608 9.748 -9.518 ai 1 L1 0.100663 - 8 N1 -8.285 8.745 -9.990 aj 1 L1 -0.423255 - 9 N2 -8.418 8.871 -11.301 ak 1 L1 -0.025671 - 10 C8 -7.335 9.888 -8.025 an 1 L1 0.034130 - 11 N3 -4.385 13.723 -11.442 ao 1 L1 -0.308204 - 12 C9 -5.553 13.649 -12.171 ap 1 L1 0.670487 - 13 O1 -5.979 14.572 -12.857 aq 1 L1 -0.628713 - 14 C10 -5.963 10.485 -7.736 av 1 L1 0.090402 - 15 C11 -5.855 11.758 -7.165 aw 1 L1 -0.195217 - 16 C12 -4.597 12.306 -6.918 ax 1 L1 -0.193419 - 17 C13 -3.442 11.586 -7.238 ay 1 L1 0.108265 - 18 C14 -3.559 10.314 -7.801 az 1 L1 -0.193419 - 19 C15 -4.812 9.765 -8.051 bb 1 L1 -0.195217 - 20 C16 -2.094 12.166 -6.978 bc 1 L1 0.036002 - 21 C17 -1.741 13.427 -6.494 bd 1 L1 -0.191253 - 22 N4 -0.409 13.456 -6.432 bf 1 L1 0.226459 - 23 N5 0.181 12.359 -6.807 bg 1 L1 -0.439492 - 24 C18 -0.803 11.553 -7.173 bh 1 L1 -0.015946 - 25 C19 0.424 14.570 -5.995 bj 1 L1 -0.203614 - 26 C20 -3.759 15.042 -11.211 bk 1 L1 0.019778 - 27 C21 -2.342 15.092 -11.715 bl 1 L1 -0.029567 - 28 C22 -1.513 13.920 -11.264 bm 1 L1 -0.019989 - 29 C23 -2.177 12.599 -11.664 bn 1 L1 -0.029567 - 30 C24 -3.624 12.483 -11.064 bo 1 L1 0.019778 - 31 H1 -6.020 12.264 -9.887 bp 1 L1 0.155801 - 32 H2 -8.171 10.119 -13.913 bq 1 L1 0.139027 - 33 H3 -6.863 12.243 -14.104 bs 1 L1 0.144206 - 34 H4 -8.919 8.164 -11.836 bt 1 L1 0.282711 - 35 H5 -8.096 10.538 -7.591 bu 1 L1 0.036214 - 36 H6 -7.432 8.921 -7.518 bv 1 L1 0.036214 - 37 H7 -6.744 12.318 -6.921 bw 1 L1 0.134842 - 38 H8 -4.511 13.288 -6.476 bx 1 L1 0.137201 - 39 H9 -2.667 9.751 -8.046 by 1 L1 0.137201 - 40 H10 -4.897 8.782 -8.493 bz 1 L1 0.134842 - 41 H11 -2.328 14.280 -6.200 cb 1 L1 0.152473 - 42 H12 -0.611 10.555 -7.546 ci 1 L1 0.141856 - 43 H13 -0.187 15.424 -5.706 cj 1 L1 0.104763 - 44 H14 1.091 14.867 -6.803 ck 1 L1 0.104763 - 45 H15 1.032 14.260 -5.146 cm 1 L1 0.104763 - 46 H16 -3.690 15.105 -10.132 cn 1 L1 0.050864 - 47 H17 -4.352 15.888 -11.563 ct 1 L1 0.050864 - 48 H18 -2.432 15.124 -12.785 cw 1 L1 0.021520 - 49 H19 -1.836 16.006 -11.424 da 1 L1 0.021520 - 50 H20 -1.259 13.965 -10.211 db 1 L1 0.020536 - 51 H21 -0.577 14.100 -11.726 dc 1 L1 0.020536 - 52 H22 -2.155 12.500 -12.757 dd 1 L1 0.021520 - 53 H23 -1.532 11.785 -11.328 de 1 L1 0.021520 - 54 H24 -3.522 12.416 -9.981 df 1 L1 0.050864 - 55 H25 -4.028 11.561 -11.511 dg 1 L1 0.050864 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 28 51 1 - 55 29 30 1 - 56 29 52 1 - 57 29 53 1 - 58 30 54 1 - 59 30 55 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/41/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/41/L2.frcmod deleted file mode 100644 index c8901ea..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/L2.frcmod +++ /dev/null @@ -1,467 +0,0 @@ -Force Field parameters of GEANABGVEPQZHT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 232.500 1.538 -bm-db 375.900 1.097 -bm-dc 375.900 1.097 -bn-bo 232.500 1.538 -bn-dd 375.900 1.097 -bn-de 375.900 1.097 -bo-df 375.900 1.097 -bo-dg 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-df 61.500 108.880 -ao-bo-dg 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-cw 46.800 109.800 -bk-bl-da 46.800 109.800 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-db 46.800 109.800 -bl-bm-dc 46.800 109.800 -bm-bl-cw 46.800 109.800 -bm-bl-da 46.800 109.800 -bm-bn-bo 64.900 111.510 -bm-bn-dd 46.800 109.800 -bm-bn-de 46.800 109.800 -bn-bm-db 46.800 109.800 -bn-bm-dc 46.800 109.800 -bn-bo-df 46.900 109.560 -bn-bo-dg 46.900 109.560 -bo-bn-dd 46.800 109.800 -bo-bn-de 46.800 109.800 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 39.000 107.580 -db-bm-dc 39.000 107.580 -dd-bn-de 39.000 107.580 -df-bo-dg 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-dc 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-dc 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-de 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bm-bn-dd 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bm-bn-de 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/41/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/41/L2.mol2 deleted file mode 100644 index 0dc95eb..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/L2.mol2 +++ /dev/null @@ -1,123 +0,0 @@ -@MOLECULE -L2 -55 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.337 12.351 -12.017 aa 1 L2 0.010258 - 2 C2 -6.474 11.782 -10.753 ab 1 L2 -0.231143 - 3 C3 -7.704 10.577 -13.042 ad 1 L2 -0.206081 - 4 C4 -6.970 11.771 -13.141 ae 1 L2 -0.190035 - 5 C5 -7.812 10.006 -11.768 af 1 L2 0.069198 - 6 C6 -7.214 10.615 -10.608 ah 1 L2 0.056897 - 7 C7 -7.608 9.748 -9.518 ai 1 L2 0.100663 - 8 N1 -8.285 8.745 -9.990 aj 1 L2 -0.423255 - 9 N2 -8.418 8.871 -11.301 ak 1 L2 -0.025671 - 10 C8 -7.335 9.888 -8.025 an 1 L2 0.034130 - 11 N3 -4.385 13.723 -11.442 ao 1 L2 -0.308204 - 12 C9 -5.553 13.649 -12.171 ap 1 L2 0.670487 - 13 O1 -5.979 14.572 -12.857 aq 1 L2 -0.628713 - 14 C10 -5.963 10.485 -7.736 av 1 L2 0.090402 - 15 C11 -5.855 11.758 -7.165 aw 1 L2 -0.195217 - 16 C12 -4.597 12.306 -6.918 ax 1 L2 -0.193419 - 17 C13 -3.442 11.586 -7.238 ay 1 L2 0.108265 - 18 C14 -3.559 10.314 -7.801 az 1 L2 -0.193419 - 19 C15 -4.812 9.765 -8.051 bb 1 L2 -0.195217 - 20 C16 -2.094 12.166 -6.978 bc 1 L2 0.036002 - 21 C17 -1.741 13.427 -6.494 bd 1 L2 -0.191253 - 22 N4 -0.409 13.456 -6.432 bf 1 L2 0.226459 - 23 N5 0.181 12.359 -6.807 bg 1 L2 -0.439492 - 24 C18 -0.803 11.553 -7.173 bh 1 L2 -0.015946 - 25 C19 0.424 14.570 -5.995 bj 1 L2 -0.203614 - 26 C20 -3.759 15.042 -11.211 bk 1 L2 0.019778 - 27 C21 -2.342 15.092 -11.715 bl 1 L2 -0.029567 - 28 C22 -1.513 13.920 -11.264 bm 1 L2 -0.019989 - 29 C23 -2.177 12.599 -11.664 bn 1 L2 -0.029567 - 30 C24 -3.624 12.483 -11.064 bo 1 L2 0.019778 - 31 H1 -6.020 12.264 -9.887 bp 1 L2 0.155801 - 32 H2 -8.171 10.119 -13.913 bq 1 L2 0.139027 - 33 H3 -6.863 12.243 -14.104 bs 1 L2 0.144206 - 34 H4 -8.919 8.164 -11.836 bt 1 L2 0.282711 - 35 H5 -8.096 10.538 -7.591 bu 1 L2 0.036214 - 36 H6 -7.432 8.921 -7.518 bv 1 L2 0.036214 - 37 H7 -6.744 12.318 -6.921 bw 1 L2 0.134842 - 38 H8 -4.511 13.288 -6.476 bx 1 L2 0.137201 - 39 H9 -2.667 9.751 -8.046 by 1 L2 0.137201 - 40 H10 -4.897 8.782 -8.493 bz 1 L2 0.134842 - 41 H11 -2.328 14.280 -6.200 cb 1 L2 0.152473 - 42 H12 -0.611 10.555 -7.546 ci 1 L2 0.141856 - 43 H13 -0.187 15.424 -5.706 cj 1 L2 0.104763 - 44 H14 1.091 14.867 -6.803 ck 1 L2 0.104763 - 45 H15 1.032 14.260 -5.146 cm 1 L2 0.104763 - 46 H16 -3.690 15.105 -10.132 cn 1 L2 0.050864 - 47 H17 -4.352 15.888 -11.563 ct 1 L2 0.050864 - 48 H18 -2.432 15.124 -12.785 cw 1 L2 0.021520 - 49 H19 -1.836 16.006 -11.424 da 1 L2 0.021520 - 50 H20 -1.259 13.965 -10.211 db 1 L2 0.020536 - 51 H21 -0.577 14.100 -11.726 dc 1 L2 0.020536 - 52 H22 -2.155 12.500 -12.757 dd 1 L2 0.021520 - 53 H23 -1.532 11.785 -11.328 de 1 L2 0.021520 - 54 H24 -3.522 12.416 -9.981 df 1 L2 0.050864 - 55 H25 -4.028 11.561 -11.511 dg 1 L2 0.050864 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 28 51 1 - 55 29 30 1 - 56 29 52 1 - 57 29 53 1 - 58 30 54 1 - 59 30 55 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/41/leaprc_header b/atm/cdk8/002_ffengine/forcefield/41/leaprc_header deleted file mode 100644 index aefadfb..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/leaprc_header +++ /dev/null @@ -1,58 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp3" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp3" } - { "bn" "C" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/41/ligand.ac b/atm/cdk8/002_ffengine/forcefield/41/ligand.ac deleted file mode 100644 index 7c9a2ca..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/ligand.ac +++ /dev/null @@ -1,116 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H25 C24 N5 O1 -ATOM 1 C1 MOL 1 -6.337 12.351 -12.017 0.000000 ca -ATOM 2 C2 MOL 1 -6.474 11.782 -10.753 0.000000 ca -ATOM 3 C3 MOL 1 -7.704 10.577 -13.042 0.000000 ca -ATOM 4 C4 MOL 1 -6.970 11.771 -13.141 0.000000 ca -ATOM 5 C5 MOL 1 -7.812 10.006 -11.768 0.000000 ca -ATOM 6 C6 MOL 1 -7.214 10.615 -10.608 0.000000 ca -ATOM 7 C7 MOL 1 -7.608 9.748 -9.518 0.000000 cc -ATOM 8 N1 MOL 1 -8.285 8.745 -9.990 0.000000 nd -ATOM 9 N2 MOL 1 -8.418 8.871 -11.301 0.000000 na -ATOM 10 C8 MOL 1 -7.335 9.888 -8.025 0.000000 c3 -ATOM 11 N3 MOL 1 -4.385 13.723 -11.442 0.000000 n -ATOM 12 C9 MOL 1 -5.553 13.649 -12.171 0.000000 c -ATOM 13 O1 MOL 1 -5.979 14.572 -12.857 0.000000 o -ATOM 14 C10 MOL 1 -5.963 10.485 -7.736 0.000000 ca -ATOM 15 C11 MOL 1 -5.855 11.758 -7.165 0.000000 ca -ATOM 16 C12 MOL 1 -4.597 12.306 -6.918 0.000000 ca -ATOM 17 C13 MOL 1 -3.442 11.586 -7.238 0.000000 ca -ATOM 18 C14 MOL 1 -3.559 10.314 -7.801 0.000000 ca -ATOM 19 C15 MOL 1 -4.812 9.765 -8.051 0.000000 ca -ATOM 20 C16 MOL 1 -2.094 12.166 -6.978 0.000000 cc -ATOM 21 C17 MOL 1 -1.741 13.427 -6.494 0.000000 cd -ATOM 22 N4 MOL 1 -0.409 13.456 -6.432 0.000000 na -ATOM 23 N5 MOL 1 0.181 12.359 -6.807 0.000000 nd -ATOM 24 C18 MOL 1 -0.803 11.553 -7.173 0.000000 cc -ATOM 25 C19 MOL 1 0.424 14.570 -5.995 0.000000 c3 -ATOM 26 C20 MOL 1 -3.759 15.042 -11.211 0.000000 c3 -ATOM 27 C21 MOL 1 -2.342 15.092 -11.715 0.000000 c3 -ATOM 28 C22 MOL 1 -1.513 13.920 -11.264 0.000000 c3 -ATOM 29 C23 MOL 1 -2.177 12.599 -11.664 0.000000 c3 -ATOM 30 C24 MOL 1 -3.624 12.483 -11.064 0.000000 c3 -ATOM 31 H1 MOL 1 -6.020 12.264 -9.887 0.000000 ha -ATOM 32 H2 MOL 1 -8.171 10.119 -13.913 0.000000 ha -ATOM 33 H3 MOL 1 -6.863 12.243 -14.104 0.000000 ha -ATOM 34 H4 MOL 1 -8.919 8.164 -11.836 0.000000 hn -ATOM 35 H5 MOL 1 -8.096 10.538 -7.591 0.000000 hc -ATOM 36 H6 MOL 1 -7.432 8.921 -7.518 0.000000 hc -ATOM 37 H7 MOL 1 -6.744 12.318 -6.921 0.000000 ha -ATOM 38 H8 MOL 1 -4.511 13.288 -6.476 0.000000 ha -ATOM 39 H9 MOL 1 -2.667 9.751 -8.046 0.000000 ha -ATOM 40 H10 MOL 1 -4.897 8.782 -8.493 0.000000 ha -ATOM 41 H11 MOL 1 -2.328 14.280 -6.200 0.000000 h4 -ATOM 42 H12 MOL 1 -0.611 10.555 -7.546 0.000000 h4 -ATOM 43 H13 MOL 1 -0.187 15.424 -5.706 0.000000 h1 -ATOM 44 H14 MOL 1 1.091 14.867 -6.803 0.000000 h1 -ATOM 45 H15 MOL 1 1.032 14.260 -5.146 0.000000 h1 -ATOM 46 H16 MOL 1 -3.690 15.105 -10.132 0.000000 h1 -ATOM 47 H17 MOL 1 -4.352 15.888 -11.563 0.000000 h1 -ATOM 48 H18 MOL 1 -2.432 15.124 -12.785 0.000000 hc -ATOM 49 H19 MOL 1 -1.836 16.006 -11.424 0.000000 hc -ATOM 50 H20 MOL 1 -1.259 13.965 -10.211 0.000000 hc -ATOM 51 H21 MOL 1 -0.577 14.100 -11.726 0.000000 hc -ATOM 52 H22 MOL 1 -2.155 12.500 -12.757 0.000000 hc -ATOM 53 H23 MOL 1 -1.532 11.785 -11.328 0.000000 hc -ATOM 54 H24 MOL 1 -3.522 12.416 -9.981 0.000000 h1 -ATOM 55 H25 MOL 1 -4.028 11.561 -11.511 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 31 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 32 1 C3 H2 -BOND 9 4 33 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 34 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 35 1 C8 H5 -BOND 19 10 36 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 26 1 N3 C20 -BOND 22 11 30 1 N3 C24 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 37 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 38 1 C12 H8 -BOND 30 17 18 8 C13 C14 -BOND 31 17 20 1 C13 C16 -BOND 32 18 19 7 C14 C15 -BOND 33 18 39 1 C14 H9 -BOND 34 19 40 1 C15 H10 -BOND 35 20 21 8 C16 C17 -BOND 36 20 24 7 C16 C18 -BOND 37 21 22 7 C17 N4 -BOND 38 21 41 1 C17 H11 -BOND 39 22 23 7 N4 N5 -BOND 40 22 25 1 N4 C19 -BOND 41 23 24 8 N5 C18 -BOND 42 24 42 1 C18 H12 -BOND 43 25 43 1 C19 H13 -BOND 44 25 44 1 C19 H14 -BOND 45 25 45 1 C19 H15 -BOND 46 26 27 1 C20 C21 -BOND 47 26 46 1 C20 H16 -BOND 48 26 47 1 C20 H17 -BOND 49 27 28 1 C21 C22 -BOND 50 27 48 1 C21 H18 -BOND 51 27 49 1 C21 H19 -BOND 52 28 29 1 C22 C23 -BOND 53 28 50 1 C22 H20 -BOND 54 28 51 1 C22 H21 -BOND 55 29 30 1 C23 C24 -BOND 56 29 52 1 C23 H22 -BOND 57 29 53 1 C23 H23 -BOND 58 30 54 1 C24 H24 -BOND 59 30 55 1 C24 H25 diff --git a/atm/cdk8/002_ffengine/forcefield/41/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/41/ligand.stxff deleted file mode 100644 index 568aae1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/ligand.stxff +++ /dev/null @@ -1,167 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm c3 na cd harmonic 126.460 63.700 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 n amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm hc c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na cd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na c3 amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hc amber 0.0000 0.0000 0.1200 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm c3 cd na nd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/41/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/41/vacuum.frcmod deleted file mode 100644 index c8901ea..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/vacuum.frcmod +++ /dev/null @@ -1,467 +0,0 @@ -Force Field parameters of GEANABGVEPQZHT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 232.500 1.538 -bm-db 375.900 1.097 -bm-dc 375.900 1.097 -bn-bo 232.500 1.538 -bn-dd 375.900 1.097 -bn-de 375.900 1.097 -bo-df 375.900 1.097 -bo-dg 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-df 61.500 108.880 -ao-bo-dg 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-cw 46.800 109.800 -bk-bl-da 46.800 109.800 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-db 46.800 109.800 -bl-bm-dc 46.800 109.800 -bm-bl-cw 46.800 109.800 -bm-bl-da 46.800 109.800 -bm-bn-bo 64.900 111.510 -bm-bn-dd 46.800 109.800 -bm-bn-de 46.800 109.800 -bn-bm-db 46.800 109.800 -bn-bm-dc 46.800 109.800 -bn-bo-df 46.900 109.560 -bn-bo-dg 46.900 109.560 -bo-bn-dd 46.800 109.800 -bo-bn-de 46.800 109.800 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 39.000 107.580 -db-bm-dc 39.000 107.580 -dd-bn-de 39.000 107.580 -df-bo-dg 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-dc 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-dc 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-de 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bm-bn-dd 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bm-bn-de 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/41/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/41/vacuum.mol2 deleted file mode 100644 index 00cba6a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/vacuum.mol2 +++ /dev/null @@ -1,123 +0,0 @@ -@MOLECULE -LIG -55 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.337 12.351 -12.017 aa 1 LIG 0.010258 - 2 C2 -6.474 11.782 -10.753 ab 1 LIG -0.231143 - 3 C3 -7.704 10.577 -13.042 ad 1 LIG -0.206081 - 4 C4 -6.970 11.771 -13.141 ae 1 LIG -0.190035 - 5 C5 -7.812 10.006 -11.768 af 1 LIG 0.069198 - 6 C6 -7.214 10.615 -10.608 ah 1 LIG 0.056897 - 7 C7 -7.608 9.748 -9.518 ai 1 LIG 0.100663 - 8 N1 -8.285 8.745 -9.990 aj 1 LIG -0.423255 - 9 N2 -8.418 8.871 -11.301 ak 1 LIG -0.025671 - 10 C8 -7.335 9.888 -8.025 an 1 LIG 0.034130 - 11 N3 -4.385 13.723 -11.442 ao 1 LIG -0.308204 - 12 C9 -5.553 13.649 -12.171 ap 1 LIG 0.670487 - 13 O1 -5.979 14.572 -12.857 aq 1 LIG -0.628713 - 14 C10 -5.963 10.485 -7.736 av 1 LIG 0.090402 - 15 C11 -5.855 11.758 -7.165 aw 1 LIG -0.195217 - 16 C12 -4.597 12.306 -6.918 ax 1 LIG -0.193419 - 17 C13 -3.442 11.586 -7.238 ay 1 LIG 0.108265 - 18 C14 -3.559 10.314 -7.801 az 1 LIG -0.193419 - 19 C15 -4.812 9.765 -8.051 bb 1 LIG -0.195217 - 20 C16 -2.094 12.166 -6.978 bc 1 LIG 0.036002 - 21 C17 -1.741 13.427 -6.494 bd 1 LIG -0.191253 - 22 N4 -0.409 13.456 -6.432 bf 1 LIG 0.226459 - 23 N5 0.181 12.359 -6.807 bg 1 LIG -0.439492 - 24 C18 -0.803 11.553 -7.173 bh 1 LIG -0.015946 - 25 C19 0.424 14.570 -5.995 bj 1 LIG -0.203614 - 26 C20 -3.759 15.042 -11.211 bk 1 LIG 0.019778 - 27 C21 -2.342 15.092 -11.715 bl 1 LIG -0.029567 - 28 C22 -1.513 13.920 -11.264 bm 1 LIG -0.019989 - 29 C23 -2.177 12.599 -11.664 bn 1 LIG -0.029567 - 30 C24 -3.624 12.483 -11.064 bo 1 LIG 0.019778 - 31 H1 -6.020 12.264 -9.887 bp 1 LIG 0.155801 - 32 H2 -8.171 10.119 -13.913 bq 1 LIG 0.139027 - 33 H3 -6.863 12.243 -14.104 bs 1 LIG 0.144206 - 34 H4 -8.919 8.164 -11.836 bt 1 LIG 0.282711 - 35 H5 -8.096 10.538 -7.591 bu 1 LIG 0.036214 - 36 H6 -7.432 8.921 -7.518 bv 1 LIG 0.036214 - 37 H7 -6.744 12.318 -6.921 bw 1 LIG 0.134842 - 38 H8 -4.511 13.288 -6.476 bx 1 LIG 0.137201 - 39 H9 -2.667 9.751 -8.046 by 1 LIG 0.137201 - 40 H10 -4.897 8.782 -8.493 bz 1 LIG 0.134842 - 41 H11 -2.328 14.280 -6.200 cb 1 LIG 0.152473 - 42 H12 -0.611 10.555 -7.546 ci 1 LIG 0.141856 - 43 H13 -0.187 15.424 -5.706 cj 1 LIG 0.104763 - 44 H14 1.091 14.867 -6.803 ck 1 LIG 0.104763 - 45 H15 1.032 14.260 -5.146 cm 1 LIG 0.104763 - 46 H16 -3.690 15.105 -10.132 cn 1 LIG 0.050864 - 47 H17 -4.352 15.888 -11.563 ct 1 LIG 0.050864 - 48 H18 -2.432 15.124 -12.785 cw 1 LIG 0.021520 - 49 H19 -1.836 16.006 -11.424 da 1 LIG 0.021520 - 50 H20 -1.259 13.965 -10.211 db 1 LIG 0.020536 - 51 H21 -0.577 14.100 -11.726 dc 1 LIG 0.020536 - 52 H22 -2.155 12.500 -12.757 dd 1 LIG 0.021520 - 53 H23 -1.532 11.785 -11.328 de 1 LIG 0.021520 - 54 H24 -3.522 12.416 -9.981 df 1 LIG 0.050864 - 55 H25 -4.028 11.561 -11.511 dg 1 LIG 0.050864 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 28 51 1 - 55 29 30 1 - 56 29 52 1 - 57 29 53 1 - 58 30 54 1 - 59 30 55 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/41/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/41/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/41/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/41/vacuum_gaff.frcmod deleted file mode 100644 index c8901ea..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/vacuum_gaff.frcmod +++ /dev/null @@ -1,467 +0,0 @@ -Force Field parameters of GEANABGVEPQZHT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bp 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bq 395.700 1.086 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bt 535.100 1.010 -an-av 250.300 1.516 -an-bu 375.900 1.097 -an-bv 375.900 1.097 -ao-ap 356.200 1.379 -ao-bk 263.800 1.462 -ao-bo 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bw 395.700 1.086 -ax-ay 378.600 1.398 -ax-bx 395.700 1.086 -ay-az 378.600 1.398 -ay-bc 308.200 1.456 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bz 395.700 1.086 -bc-bd 416.100 1.373 -bc-bh 340.200 1.428 -bd-bf 354.500 1.380 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bf-bj 262.900 1.463 -bg-bh 450.700 1.317 -bh-ci 403.900 1.082 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-bl 232.500 1.538 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-bm 232.500 1.538 -bl-cw 375.900 1.097 -bl-da 375.900 1.097 -bm-bn 232.500 1.538 -bm-db 375.900 1.097 -bm-dc 375.900 1.097 -bn-bo 232.500 1.538 -bn-dd 375.900 1.097 -bn-de 375.900 1.097 -bo-df 375.900 1.097 -bo-dg 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bp 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bs 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bs 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bq 48.700 119.880 -af-ad-bq 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bt 47.000 125.540 -ah-ab-bp 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bu 47.700 110.490 -ai-an-bv 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bt 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bk-bl 83.200 111.610 -ao-bk-cn 61.500 108.880 -ao-bk-ct 61.500 108.880 -ao-bo-bn 83.200 111.610 -ao-bo-df 61.500 108.880 -ao-bo-dg 61.500 108.880 -ap-ao-bk 65.300 120.690 -ap-ao-bo 65.300 120.690 -av-an-bu 47.300 110.470 -av-an-bv 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bw 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bz 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bx 48.700 119.880 -ax-aw-bw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bc 67.100 120.790 -ay-ax-bx 48.700 119.880 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bc-bd 69.800 113.510 -ay-bc-bh 69.300 111.040 -az-ay-bc 67.100 120.790 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bc-bd-bf 92.700 106.990 -bc-bd-cb 47.800 128.480 -bc-bh-bg 90.300 112.560 -bc-bh-ci 46.300 127.960 -bd-bc-bh 70.300 114.190 -bd-bf-bg 88.100 112.360 -bd-bf-bj 63.700 126.460 -bf-bd-cb 61.500 120.530 -bf-bg-bh 93.800 103.820 -bf-bj-cj 61.500 108.780 -bf-bj-ck 61.500 108.780 -bf-bj-cm 61.500 108.780 -bg-bf-bj 82.500 120.180 -bg-bh-ci 64.300 118.470 -bk-ao-bo 64.900 115.640 -bk-bl-bm 64.900 111.510 -bk-bl-cw 46.800 109.800 -bk-bl-da 46.800 109.800 -bl-bk-cn 46.900 109.560 -bl-bk-ct 46.900 109.560 -bl-bm-bn 64.900 111.510 -bl-bm-db 46.800 109.800 -bl-bm-dc 46.800 109.800 -bm-bl-cw 46.800 109.800 -bm-bl-da 46.800 109.800 -bm-bn-bo 64.900 111.510 -bm-bn-dd 46.800 109.800 -bm-bn-de 46.800 109.800 -bn-bm-db 46.800 109.800 -bn-bm-dc 46.800 109.800 -bn-bo-df 46.900 109.560 -bn-bo-dg 46.900 109.560 -bo-bn-dd 46.800 109.800 -bo-bn-de 46.800 109.800 -bu-an-bv 39.000 107.580 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cn-bk-ct 38.800 108.460 -cw-bl-da 39.000 107.580 -db-bm-dc 39.000 107.580 -dd-bn-de 39.000 107.580 -df-bo-dg 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bt 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-bm 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bo-bn-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bl 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-bn 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bo-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-ao-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dd 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-de 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-bk-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-db 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dc 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bk-bl-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bl-bm-dc 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-db 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bl-bm-dc 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-dd 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bm-bn-de 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bm-bn-dd 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bm-bn-de 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bn-bo-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bn-bo-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bp 1.100000 180.000 2.0 -ae-af-ad-bq 1.100000 180.000 2.0 -aa-ad-ae-bs 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bt 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-bc 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -av-az-bb-bz 1.100000 180.000 2.0 -ay-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-bj 1.100000 180.000 2.0 -bc-bg-bh-ci 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.79919 0.20420 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.45931 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.45931 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/41/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/41/vacuum_stxat.mol2 deleted file mode 100644 index 0269607..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/vacuum_stxat.mol2 +++ /dev/null @@ -1,123 +0,0 @@ -@MOLECULE -LIG -55 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.337 12.351 -12.017 ca 1 LIG 0.010258 - 2 C2 -6.474 11.782 -10.753 ca 1 LIG -0.231143 - 3 C3 -7.704 10.577 -13.042 ca 1 LIG -0.206081 - 4 C4 -6.970 11.771 -13.141 ca 1 LIG -0.190035 - 5 C5 -7.812 10.006 -11.768 ca 1 LIG 0.069198 - 6 C6 -7.214 10.615 -10.608 ca 1 LIG 0.056897 - 7 C7 -7.608 9.748 -9.518 cc 1 LIG 0.100663 - 8 N1 -8.285 8.745 -9.990 nd 1 LIG -0.423255 - 9 N2 -8.418 8.871 -11.301 na 1 LIG -0.025671 - 10 C8 -7.335 9.888 -8.025 c3 1 LIG 0.034130 - 11 N3 -4.385 13.723 -11.442 n 1 LIG -0.308204 - 12 C9 -5.553 13.649 -12.171 c 1 LIG 0.670487 - 13 O1 -5.979 14.572 -12.857 o 1 LIG -0.628713 - 14 C10 -5.963 10.485 -7.736 ca 1 LIG 0.090402 - 15 C11 -5.855 11.758 -7.165 ca 1 LIG -0.195217 - 16 C12 -4.597 12.306 -6.918 ca 1 LIG -0.193419 - 17 C13 -3.442 11.586 -7.238 ca 1 LIG 0.108265 - 18 C14 -3.559 10.314 -7.801 ca 1 LIG -0.193419 - 19 C15 -4.812 9.765 -8.051 ca 1 LIG -0.195217 - 20 C16 -2.094 12.166 -6.978 cc 1 LIG 0.036002 - 21 C17 -1.741 13.427 -6.494 cd 1 LIG -0.191253 - 22 N4 -0.409 13.456 -6.432 na 1 LIG 0.226459 - 23 N5 0.181 12.359 -6.807 nd 1 LIG -0.439492 - 24 C18 -0.803 11.553 -7.173 cc 1 LIG -0.015946 - 25 C19 0.424 14.570 -5.995 c3 1 LIG -0.203614 - 26 C20 -3.759 15.042 -11.211 c3 1 LIG 0.019778 - 27 C21 -2.342 15.092 -11.715 c3 1 LIG -0.029567 - 28 C22 -1.513 13.920 -11.264 c3 1 LIG -0.019989 - 29 C23 -2.177 12.599 -11.664 c3 1 LIG -0.029567 - 30 C24 -3.624 12.483 -11.064 c3 1 LIG 0.019778 - 31 H1 -6.020 12.264 -9.887 ha 1 LIG 0.155801 - 32 H2 -8.171 10.119 -13.913 ha 1 LIG 0.139027 - 33 H3 -6.863 12.243 -14.104 ha 1 LIG 0.144206 - 34 H4 -8.919 8.164 -11.836 hn 1 LIG 0.282711 - 35 H5 -8.096 10.538 -7.591 hc 1 LIG 0.036214 - 36 H6 -7.432 8.921 -7.518 hc 1 LIG 0.036214 - 37 H7 -6.744 12.318 -6.921 ha 1 LIG 0.134842 - 38 H8 -4.511 13.288 -6.476 ha 1 LIG 0.137201 - 39 H9 -2.667 9.751 -8.046 ha 1 LIG 0.137201 - 40 H10 -4.897 8.782 -8.493 ha 1 LIG 0.134842 - 41 H11 -2.328 14.280 -6.200 h4 1 LIG 0.152473 - 42 H12 -0.611 10.555 -7.546 h4 1 LIG 0.141856 - 43 H13 -0.187 15.424 -5.706 h1 1 LIG 0.104763 - 44 H14 1.091 14.867 -6.803 h1 1 LIG 0.104763 - 45 H15 1.032 14.260 -5.146 h1 1 LIG 0.104763 - 46 H16 -3.690 15.105 -10.132 h1 1 LIG 0.050864 - 47 H17 -4.352 15.888 -11.563 h1 1 LIG 0.050864 - 48 H18 -2.432 15.124 -12.785 hc 1 LIG 0.021520 - 49 H19 -1.836 16.006 -11.424 hc 1 LIG 0.021520 - 50 H20 -1.259 13.965 -10.211 hc 1 LIG 0.020536 - 51 H21 -0.577 14.100 -11.726 hc 1 LIG 0.020536 - 52 H22 -2.155 12.500 -12.757 hc 1 LIG 0.021520 - 53 H23 -1.532 11.785 -11.328 hc 1 LIG 0.021520 - 54 H24 -3.522 12.416 -9.981 h1 1 LIG 0.050864 - 55 H25 -4.028 11.561 -11.511 h1 1 LIG 0.050864 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 28 51 1 - 55 29 30 1 - 56 29 52 1 - 57 29 53 1 - 58 30 54 1 - 59 30 55 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/41/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/41/vacuum_sybyl.mol2 deleted file mode 100644 index 12a1740..0000000 --- a/atm/cdk8/002_ffengine/forcefield/41/vacuum_sybyl.mol2 +++ /dev/null @@ -1,123 +0,0 @@ -@MOLECULE -LIG -55 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.337 12.351 -12.017 C.aa 1 LIG 0.010258 - 2 C2 -6.474 11.782 -10.753 C.ab 1 LIG -0.231143 - 3 C3 -7.704 10.577 -13.042 C.ad 1 LIG -0.206081 - 4 C4 -6.970 11.771 -13.141 C.ae 1 LIG -0.190035 - 5 C5 -7.812 10.006 -11.768 C.af 1 LIG 0.069198 - 6 C6 -7.214 10.615 -10.608 C.ah 1 LIG 0.056897 - 7 C7 -7.608 9.748 -9.518 C.ai 1 LIG 0.100663 - 8 N1 -8.285 8.745 -9.990 N.aj 1 LIG -0.423255 - 9 N2 -8.418 8.871 -11.301 N.ak 1 LIG -0.025671 - 10 C8 -7.335 9.888 -8.025 C.an 1 LIG 0.034130 - 11 N3 -4.385 13.723 -11.442 N.ao 1 LIG -0.308204 - 12 C9 -5.553 13.649 -12.171 C.ap 1 LIG 0.670487 - 13 O1 -5.979 14.572 -12.857 O.aq 1 LIG -0.628713 - 14 C10 -5.963 10.485 -7.736 C.av 1 LIG 0.090402 - 15 C11 -5.855 11.758 -7.165 C.aw 1 LIG -0.195217 - 16 C12 -4.597 12.306 -6.918 C.ax 1 LIG -0.193419 - 17 C13 -3.442 11.586 -7.238 C.ay 1 LIG 0.108265 - 18 C14 -3.559 10.314 -7.801 C.az 1 LIG -0.193419 - 19 C15 -4.812 9.765 -8.051 C.bb 1 LIG -0.195217 - 20 C16 -2.094 12.166 -6.978 C.bc 1 LIG 0.036002 - 21 C17 -1.741 13.427 -6.494 C.bd 1 LIG -0.191253 - 22 N4 -0.409 13.456 -6.432 N.bf 1 LIG 0.226459 - 23 N5 0.181 12.359 -6.807 N.bg 1 LIG -0.439492 - 24 C18 -0.803 11.553 -7.173 C.bh 1 LIG -0.015946 - 25 C19 0.424 14.570 -5.995 C.bj 1 LIG -0.203614 - 26 C20 -3.759 15.042 -11.211 C.bk 1 LIG 0.019778 - 27 C21 -2.342 15.092 -11.715 C.bl 1 LIG -0.029567 - 28 C22 -1.513 13.920 -11.264 C.bm 1 LIG -0.019989 - 29 C23 -2.177 12.599 -11.664 C.bn 1 LIG -0.029567 - 30 C24 -3.624 12.483 -11.064 C.bo 1 LIG 0.019778 - 31 H1 -6.020 12.264 -9.887 H.bp 1 LIG 0.155801 - 32 H2 -8.171 10.119 -13.913 H.bq 1 LIG 0.139027 - 33 H3 -6.863 12.243 -14.104 H.bs 1 LIG 0.144206 - 34 H4 -8.919 8.164 -11.836 H.bt 1 LIG 0.282711 - 35 H5 -8.096 10.538 -7.591 H.bu 1 LIG 0.036214 - 36 H6 -7.432 8.921 -7.518 H.bv 1 LIG 0.036214 - 37 H7 -6.744 12.318 -6.921 H.bw 1 LIG 0.134842 - 38 H8 -4.511 13.288 -6.476 H.bx 1 LIG 0.137201 - 39 H9 -2.667 9.751 -8.046 H.by 1 LIG 0.137201 - 40 H10 -4.897 8.782 -8.493 H.bz 1 LIG 0.134842 - 41 H11 -2.328 14.280 -6.200 H.cb 1 LIG 0.152473 - 42 H12 -0.611 10.555 -7.546 H.ci 1 LIG 0.141856 - 43 H13 -0.187 15.424 -5.706 H.cj 1 LIG 0.104763 - 44 H14 1.091 14.867 -6.803 H.ck 1 LIG 0.104763 - 45 H15 1.032 14.260 -5.146 H.cm 1 LIG 0.104763 - 46 H16 -3.690 15.105 -10.132 H.cn 1 LIG 0.050864 - 47 H17 -4.352 15.888 -11.563 H.ct 1 LIG 0.050864 - 48 H18 -2.432 15.124 -12.785 H.cw 1 LIG 0.021520 - 49 H19 -1.836 16.006 -11.424 H.da 1 LIG 0.021520 - 50 H20 -1.259 13.965 -10.211 H.db 1 LIG 0.020536 - 51 H21 -0.577 14.100 -11.726 H.dc 1 LIG 0.020536 - 52 H22 -2.155 12.500 -12.757 H.dd 1 LIG 0.021520 - 53 H23 -1.532 11.785 -11.328 H.de 1 LIG 0.021520 - 54 H24 -3.522 12.416 -9.981 H.df 1 LIG 0.050864 - 55 H25 -4.028 11.561 -11.511 H.dg 1 LIG 0.050864 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 31 1 - 6 3 4 2 - 7 3 5 1 - 8 3 32 1 - 9 4 33 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 34 1 - 17 10 14 1 - 18 10 35 1 - 19 10 36 1 - 20 11 12 1 - 21 11 26 1 - 22 11 30 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 37 1 - 28 16 17 2 - 29 16 38 1 - 30 17 18 1 - 31 17 20 1 - 32 18 19 2 - 33 18 39 1 - 34 19 40 1 - 35 20 21 2 - 36 20 24 1 - 37 21 22 1 - 38 21 41 1 - 39 22 23 1 - 40 22 25 1 - 41 23 24 2 - 42 24 42 1 - 43 25 43 1 - 44 25 44 1 - 45 25 45 1 - 46 26 27 1 - 47 26 46 1 - 48 26 47 1 - 49 27 28 1 - 50 27 48 1 - 51 27 49 1 - 52 28 29 1 - 53 28 50 1 - 54 28 51 1 - 55 29 30 1 - 56 29 52 1 - 57 29 53 1 - 58 30 54 1 - 59 30 55 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/42/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/42/L1.frcmod deleted file mode 100644 index f282102..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/L1.frcmod +++ /dev/null @@ -1,422 +0,0 @@ -Force Field parameters of GPXUGZJCRBUYGZ-INIZCTEOSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 356.200 1.379 -ao-bh 263.800 1.462 -ao-bl 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bu 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 450.700 1.317 -bc-bx 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bh-bj 232.500 1.538 -bh-ci 375.900 1.097 -bh-cj 375.900 1.097 -bj-bk 232.500 1.538 -bj-bm 293.400 1.423 -bj-ck 375.900 1.097 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 -bm-da 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bh-bj 83.200 111.610 -ao-bh-ci 61.500 108.880 -ao-bh-cj 61.500 108.880 -ao-bl-bk 83.200 111.610 -ao-bl-ct 61.500 108.880 -ao-bl-cw 61.500 108.880 -ap-ao-bh 65.300 120.690 -ap-ao-bl 65.300 120.690 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bu 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bw 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bu 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-bx 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bv 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bw 48.700 119.880 -bb-az-bv 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-bx 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-by 61.500 108.780 -bf-bg-bz 61.500 108.780 -bf-bg-cb 61.500 108.780 -bh-ao-bl 64.900 115.640 -bh-bj-bk 64.900 111.510 -bh-bj-bm 84.600 110.190 -bh-bj-ck 46.900 109.560 -bj-bh-ci 46.900 109.560 -bj-bh-cj 46.900 109.560 -bj-bk-bl 64.900 111.510 -bj-bk-cm 46.800 109.800 -bj-bk-cn 46.800 109.800 -bj-bm-da 49.000 107.260 -bk-bj-bm 84.600 110.190 -bk-bj-ck 46.900 109.560 -bk-bl-ct 46.900 109.560 -bk-bl-cw 46.900 109.560 -bl-bk-cm 46.800 109.800 -bl-bk-cn 46.800 109.800 -bm-bj-ck 62.500 110.260 -bs-an-bt 39.000 107.580 -by-bg-bz 38.800 108.460 -by-bg-cb 38.800 108.460 -bz-bg-cb 38.800 108.460 -ci-bh-cj 38.800 108.460 -cm-bk-cn 39.000 107.580 -ct-bl-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bm-da 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bu 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bv 1.100000 180.000 2.0 -av-az-bb-bw 1.100000 180.000 2.0 -ax-bd-bc-bx 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.82001 0.09300 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/42/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/42/L1.mol2 deleted file mode 100644 index 86c98be..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/L1.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -L1 -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.369 12.360 -12.009 aa 1 L1 0.008025 - 2 C2 -6.508 11.804 -10.732 ab 1 L1 -0.229737 - 3 C3 -7.729 10.580 -13.027 ad 1 L1 -0.206037 - 4 C4 -6.993 11.772 -13.122 ae 1 L1 -0.191176 - 5 C5 -7.821 10.012 -11.755 af 1 L1 0.070076 - 6 C6 -7.237 10.619 -10.600 ah 1 L1 0.056909 - 7 C7 -7.607 9.746 -9.511 ai 1 L1 0.100901 - 8 N1 -8.282 8.735 -9.986 aj 1 L1 -0.422709 - 9 N2 -8.416 8.863 -11.299 ak 1 L1 -0.024506 - 10 C8 -7.322 9.882 -8.024 an 1 L1 0.034115 - 11 N3 -4.361 13.721 -11.508 ao 1 L1 -0.344461 - 12 C9 -5.549 13.637 -12.198 ap 1 L1 0.669327 - 13 O1 -5.947 14.525 -12.953 aq 1 L1 -0.628317 - 14 C10 -5.951 10.499 -7.728 av 1 L1 0.085806 - 15 C11 -5.880 11.771 -7.154 aw 1 L1 -0.249803 - 16 C12 -4.612 12.315 -6.913 ax 1 L1 0.058705 - 17 C13 -3.441 11.562 -7.244 ay 1 L1 0.058809 - 18 C14 -3.505 10.284 -7.809 az 1 L1 -0.200737 - 19 C15 -4.794 9.779 -8.044 bb 1 L1 -0.195284 - 20 C16 -4.093 13.544 -6.369 bc 1 L1 -0.015256 - 21 N4 -2.789 13.528 -6.376 bd 1 L1 -0.420128 - 22 N5 -2.382 12.369 -6.882 bf 1 L1 0.198654 - 23 C17 -0.953 12.103 -6.986 bg 1 L1 -0.198266 - 24 C18 -3.715 12.576 -10.835 bh 1 L1 0.024321 - 25 C19 -2.207 12.938 -10.956 bj 1 L1 0.194250 - 26 C20 -2.189 14.465 -10.957 bk 1 L1 -0.037994 - 27 C21 -3.517 14.914 -11.600 bl 1 L1 0.029632 - 28 O2 -1.673 12.453 -12.179 bm 1 L1 -0.703838 - 29 H1 -6.071 12.283 -9.870 bn 1 L1 0.162125 - 30 H2 -8.191 10.128 -13.895 bo 1 L1 0.139911 - 31 H3 -6.876 12.235 -14.090 bp 1 L1 0.147021 - 32 H4 -8.910 8.156 -11.835 bq 1 L1 0.283620 - 33 H5 -8.098 10.517 -7.588 bs 1 L1 0.036976 - 34 H6 -7.423 8.922 -7.516 bt 1 L1 0.036976 - 35 H7 -6.776 12.319 -6.912 bu 1 L1 0.139864 - 36 H8 -2.615 9.711 -8.049 bv 1 L1 0.137886 - 37 H9 -4.901 8.799 -8.483 bw 1 L1 0.137104 - 38 H10 -4.640 14.393 -5.991 bx 1 L1 0.143057 - 39 H11 -0.373 12.951 -6.610 by 1 L1 0.102242 - 40 H12 -0.684 11.937 -8.029 bz 1 L1 0.102242 - 41 H13 -0.704 11.225 -6.390 cb 1 L1 0.102242 - 42 H14 -3.948 12.559 -9.773 ci 1 L1 0.077224 - 43 H15 -3.890 11.606 -11.314 cj 1 L1 0.077224 - 44 H16 -1.607 12.489 -10.160 ck 1 L1 0.025145 - 45 H17 -2.136 14.816 -9.924 cm 1 L1 0.027989 - 46 H18 -1.318 14.887 -11.468 cn 1 L1 0.027989 - 47 H19 -3.322 15.208 -12.633 ct 1 L1 0.052429 - 48 H20 -3.961 15.734 -11.036 cw 1 L1 0.052429 - 49 H21 -0.809 12.861 -12.339 da 1 L1 0.467023 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 24 1 - 22 11 27 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 35 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 38 1 - 37 21 22 1 - 38 22 23 1 - 39 23 39 1 - 40 23 40 1 - 41 23 41 1 - 42 24 25 1 - 43 24 42 1 - 44 24 43 1 - 45 25 26 1 - 46 25 28 1 - 47 25 44 1 - 48 26 27 1 - 49 26 45 1 - 50 26 46 1 - 51 27 47 1 - 52 27 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/42/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/42/L2.frcmod deleted file mode 100644 index f282102..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/L2.frcmod +++ /dev/null @@ -1,422 +0,0 @@ -Force Field parameters of GPXUGZJCRBUYGZ-INIZCTEOSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 356.200 1.379 -ao-bh 263.800 1.462 -ao-bl 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bu 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 450.700 1.317 -bc-bx 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bh-bj 232.500 1.538 -bh-ci 375.900 1.097 -bh-cj 375.900 1.097 -bj-bk 232.500 1.538 -bj-bm 293.400 1.423 -bj-ck 375.900 1.097 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 -bm-da 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bh-bj 83.200 111.610 -ao-bh-ci 61.500 108.880 -ao-bh-cj 61.500 108.880 -ao-bl-bk 83.200 111.610 -ao-bl-ct 61.500 108.880 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-ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.82001 0.09300 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/42/L2.mol2 b/atm/cdk8/002_ffengine/forcefield/42/L2.mol2 deleted file mode 100644 index bf21ce0..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/L2.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -L2 -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.369 12.360 -12.009 aa 1 L2 0.008025 - 2 C2 -6.508 11.804 -10.732 ab 1 L2 -0.229737 - 3 C3 -7.729 10.580 -13.027 ad 1 L2 -0.206037 - 4 C4 -6.993 11.772 -13.122 ae 1 L2 -0.191176 - 5 C5 -7.821 10.012 -11.755 af 1 L2 0.070076 - 6 C6 -7.237 10.619 -10.600 ah 1 L2 0.056909 - 7 C7 -7.607 9.746 -9.511 ai 1 L2 0.100901 - 8 N1 -8.282 8.735 -9.986 aj 1 L2 -0.422709 - 9 N2 -8.416 8.863 -11.299 ak 1 L2 -0.024506 - 10 C8 -7.322 9.882 -8.024 an 1 L2 0.034115 - 11 N3 -4.361 13.721 -11.508 ao 1 L2 -0.344461 - 12 C9 -5.549 13.637 -12.198 ap 1 L2 0.669327 - 13 O1 -5.947 14.525 -12.953 aq 1 L2 -0.628317 - 14 C10 -5.951 10.499 -7.728 av 1 L2 0.085806 - 15 C11 -5.880 11.771 -7.154 aw 1 L2 -0.249803 - 16 C12 -4.612 12.315 -6.913 ax 1 L2 0.058705 - 17 C13 -3.441 11.562 -7.244 ay 1 L2 0.058809 - 18 C14 -3.505 10.284 -7.809 az 1 L2 -0.200737 - 19 C15 -4.794 9.779 -8.044 bb 1 L2 -0.195284 - 20 C16 -4.093 13.544 -6.369 bc 1 L2 -0.015256 - 21 N4 -2.789 13.528 -6.376 bd 1 L2 -0.420128 - 22 N5 -2.382 12.369 -6.882 bf 1 L2 0.198654 - 23 C17 -0.953 12.103 -6.986 bg 1 L2 -0.198266 - 24 C18 -3.715 12.576 -10.835 bh 1 L2 0.024321 - 25 C19 -2.207 12.938 -10.956 bj 1 L2 0.194250 - 26 C20 -2.189 14.465 -10.957 bk 1 L2 -0.037994 - 27 C21 -3.517 14.914 -11.600 bl 1 L2 0.029632 - 28 O2 -1.673 12.453 -12.179 bm 1 L2 -0.703838 - 29 H1 -6.071 12.283 -9.870 bn 1 L2 0.162125 - 30 H2 -8.191 10.128 -13.895 bo 1 L2 0.139911 - 31 H3 -6.876 12.235 -14.090 bp 1 L2 0.147021 - 32 H4 -8.910 8.156 -11.835 bq 1 L2 0.283620 - 33 H5 -8.098 10.517 -7.588 bs 1 L2 0.036976 - 34 H6 -7.423 8.922 -7.516 bt 1 L2 0.036976 - 35 H7 -6.776 12.319 -6.912 bu 1 L2 0.139864 - 36 H8 -2.615 9.711 -8.049 bv 1 L2 0.137886 - 37 H9 -4.901 8.799 -8.483 bw 1 L2 0.137104 - 38 H10 -4.640 14.393 -5.991 bx 1 L2 0.143057 - 39 H11 -0.373 12.951 -6.610 by 1 L2 0.102242 - 40 H12 -0.684 11.937 -8.029 bz 1 L2 0.102242 - 41 H13 -0.704 11.225 -6.390 cb 1 L2 0.102242 - 42 H14 -3.948 12.559 -9.773 ci 1 L2 0.077224 - 43 H15 -3.890 11.606 -11.314 cj 1 L2 0.077224 - 44 H16 -1.607 12.489 -10.160 ck 1 L2 0.025145 - 45 H17 -2.136 14.816 -9.924 cm 1 L2 0.027989 - 46 H18 -1.318 14.887 -11.468 cn 1 L2 0.027989 - 47 H19 -3.322 15.208 -12.633 ct 1 L2 0.052429 - 48 H20 -3.961 15.734 -11.036 cw 1 L2 0.052429 - 49 H21 -0.809 12.861 -12.339 da 1 L2 0.467023 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 24 1 - 22 11 27 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 35 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 38 1 - 37 21 22 1 - 38 22 23 1 - 39 23 39 1 - 40 23 40 1 - 41 23 41 1 - 42 24 25 1 - 43 24 42 1 - 44 24 43 1 - 45 25 26 1 - 46 25 28 1 - 47 25 44 1 - 48 26 27 1 - 49 26 45 1 - 50 26 46 1 - 51 27 47 1 - 52 27 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/42/leaprc_header b/atm/cdk8/002_ffengine/forcefield/42/leaprc_header deleted file mode 100644 index c0738b1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/leaprc_header +++ /dev/null @@ -1,52 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp2" } - { "bf" "N" "sp3" } - { "bg" "C" "sp3" } - { "bh" "C" "sp3" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "O" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/42/ligand.ac b/atm/cdk8/002_ffengine/forcefield/42/ligand.ac deleted file mode 100644 index 5222e6b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/ligand.ac +++ /dev/null @@ -1,104 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C21 N5 O2 -ATOM 1 C1 MOL 1 -6.369 12.360 -12.009 0.000000 ca -ATOM 2 C2 MOL 1 -6.508 11.804 -10.732 0.000000 ca -ATOM 3 C3 MOL 1 -7.729 10.580 -13.027 0.000000 ca -ATOM 4 C4 MOL 1 -6.993 11.772 -13.122 0.000000 ca -ATOM 5 C5 MOL 1 -7.821 10.012 -11.755 0.000000 ca -ATOM 6 C6 MOL 1 -7.237 10.619 -10.600 0.000000 ca -ATOM 7 C7 MOL 1 -7.607 9.746 -9.511 0.000000 cc -ATOM 8 N1 MOL 1 -8.282 8.735 -9.986 0.000000 nd -ATOM 9 N2 MOL 1 -8.416 8.863 -11.299 0.000000 na -ATOM 10 C8 MOL 1 -7.322 9.882 -8.024 0.000000 c3 -ATOM 11 N3 MOL 1 -4.361 13.721 -11.508 0.000000 n -ATOM 12 C9 MOL 1 -5.549 13.637 -12.198 0.000000 c -ATOM 13 O1 MOL 1 -5.947 14.525 -12.953 0.000000 o -ATOM 14 C10 MOL 1 -5.951 10.499 -7.728 0.000000 ca -ATOM 15 C11 MOL 1 -5.880 11.771 -7.154 0.000000 ca -ATOM 16 C12 MOL 1 -4.612 12.315 -6.913 0.000000 ca -ATOM 17 C13 MOL 1 -3.441 11.562 -7.244 0.000000 ca -ATOM 18 C14 MOL 1 -3.505 10.284 -7.809 0.000000 ca -ATOM 19 C15 MOL 1 -4.794 9.779 -8.044 0.000000 ca -ATOM 20 C16 MOL 1 -4.093 13.544 -6.369 0.000000 cc -ATOM 21 N4 MOL 1 -2.789 13.528 -6.376 0.000000 nd -ATOM 22 N5 MOL 1 -2.382 12.369 -6.882 0.000000 na -ATOM 23 C17 MOL 1 -0.953 12.103 -6.986 0.000000 c3 -ATOM 24 C18 MOL 1 -3.715 12.576 -10.835 0.000000 c3 -ATOM 25 C19 MOL 1 -2.207 12.938 -10.956 0.000000 c3 -ATOM 26 C20 MOL 1 -2.189 14.465 -10.957 0.000000 c3 -ATOM 27 C21 MOL 1 -3.517 14.914 -11.600 0.000000 c3 -ATOM 28 O2 MOL 1 -1.673 12.453 -12.179 0.000000 oh -ATOM 29 H1 MOL 1 -6.071 12.283 -9.870 0.000000 ha -ATOM 30 H2 MOL 1 -8.191 10.128 -13.895 0.000000 ha -ATOM 31 H3 MOL 1 -6.876 12.235 -14.090 0.000000 ha -ATOM 32 H4 MOL 1 -8.910 8.156 -11.835 0.000000 hn -ATOM 33 H5 MOL 1 -8.098 10.517 -7.588 0.000000 hc -ATOM 34 H6 MOL 1 -7.423 8.922 -7.516 0.000000 hc -ATOM 35 H7 MOL 1 -6.776 12.319 -6.912 0.000000 ha -ATOM 36 H8 MOL 1 -2.615 9.711 -8.049 0.000000 ha -ATOM 37 H9 MOL 1 -4.901 8.799 -8.483 0.000000 ha -ATOM 38 H10 MOL 1 -4.640 14.393 -5.991 0.000000 h4 -ATOM 39 H11 MOL 1 -0.373 12.951 -6.610 0.000000 h1 -ATOM 40 H12 MOL 1 -0.684 11.937 -8.029 0.000000 h1 -ATOM 41 H13 MOL 1 -0.704 11.225 -6.390 0.000000 h1 -ATOM 42 H14 MOL 1 -3.948 12.559 -9.773 0.000000 h1 -ATOM 43 H15 MOL 1 -3.890 11.606 -11.314 0.000000 h1 -ATOM 44 H16 MOL 1 -1.607 12.489 -10.160 0.000000 h1 -ATOM 45 H17 MOL 1 -2.136 14.816 -9.924 0.000000 hc -ATOM 46 H18 MOL 1 -1.318 14.887 -11.468 0.000000 hc -ATOM 47 H19 MOL 1 -3.322 15.208 -12.633 0.000000 h1 -ATOM 48 H20 MOL 1 -3.961 15.734 -11.036 0.000000 h1 -ATOM 49 H21 MOL 1 -0.809 12.861 -12.339 0.000000 ho -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 29 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 30 1 C3 H2 -BOND 9 4 31 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 32 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 33 1 C8 H5 -BOND 19 10 34 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 24 1 N3 C18 -BOND 22 11 27 1 N3 C21 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 35 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 20 1 C12 C16 -BOND 30 17 18 8 C13 C14 -BOND 31 17 22 1 C13 N5 -BOND 32 18 19 7 C14 C15 -BOND 33 18 36 1 C14 H8 -BOND 34 19 37 1 C15 H9 -BOND 35 20 21 2 C16 N4 -BOND 36 20 38 1 C16 H10 -BOND 37 21 22 1 N4 N5 -BOND 38 22 23 1 N5 C17 -BOND 39 23 39 1 C17 H11 -BOND 40 23 40 1 C17 H12 -BOND 41 23 41 1 C17 H13 -BOND 42 24 25 1 C18 C19 -BOND 43 24 42 1 C18 H14 -BOND 44 24 43 1 C18 H15 -BOND 45 25 26 1 C19 C20 -BOND 46 25 28 1 C19 O2 -BOND 47 25 44 1 C19 H16 -BOND 48 26 27 1 C20 C21 -BOND 49 26 45 1 C20 H17 -BOND 50 26 46 1 C20 H18 -BOND 51 27 47 1 C21 H19 -BOND 52 27 48 1 C21 H20 -BOND 53 28 49 1 O2 H21 diff --git a/atm/cdk8/002_ffengine/forcefield/42/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/42/ligand.stxff deleted file mode 100644 index c84600f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/ligand.stxff +++ /dev/null @@ -1,152 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 oh harmonic 1.423 293.40 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm c3 na ca harmonic 124.360 64.200 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 oh harmonic 110.190 84.600 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 oh ho harmonic 107.260 49.000 gaff nan nan -angleterm h1 c3 oh harmonic 110.260 62.500 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 n amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm n c3 c3 oh amber 0.0000 0.0000 0.1010 0.0000 gaff nan nan -dihedralterm h1 c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na c3 amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 oh amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 oh amber 0.5100 0.0000 0.1800 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 oh amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 oh ho amber 0.0000 0.0000 0.1130 0.0000 gaff nan nan -dihedralterm hc c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm c3 ca na nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/42/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/42/vacuum.frcmod deleted file mode 100644 index f282102..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/vacuum.frcmod +++ /dev/null @@ -1,422 +0,0 @@ -Force Field parameters of GPXUGZJCRBUYGZ-INIZCTEOSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 356.200 1.379 -ao-bh 263.800 1.462 -ao-bl 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bu 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 450.700 1.317 -bc-bx 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bh-bj 232.500 1.538 -bh-ci 375.900 1.097 -bh-cj 375.900 1.097 -bj-bk 232.500 1.538 -bj-bm 293.400 1.423 -bj-ck 375.900 1.097 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 -bm-da 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bh-bj 83.200 111.610 -ao-bh-ci 61.500 108.880 -ao-bh-cj 61.500 108.880 -ao-bl-bk 83.200 111.610 -ao-bl-ct 61.500 108.880 -ao-bl-cw 61.500 108.880 -ap-ao-bh 65.300 120.690 -ap-ao-bl 65.300 120.690 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bu 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bw 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bu 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-bx 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bv 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bw 48.700 119.880 -bb-az-bv 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-bx 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-by 61.500 108.780 -bf-bg-bz 61.500 108.780 -bf-bg-cb 61.500 108.780 -bh-ao-bl 64.900 115.640 -bh-bj-bk 64.900 111.510 -bh-bj-bm 84.600 110.190 -bh-bj-ck 46.900 109.560 -bj-bh-ci 46.900 109.560 -bj-bh-cj 46.900 109.560 -bj-bk-bl 64.900 111.510 -bj-bk-cm 46.800 109.800 -bj-bk-cn 46.800 109.800 -bj-bm-da 49.000 107.260 -bk-bj-bm 84.600 110.190 -bk-bj-ck 46.900 109.560 -bk-bl-ct 46.900 109.560 -bk-bl-cw 46.900 109.560 -bl-bk-cm 46.800 109.800 -bl-bk-cn 46.800 109.800 -bm-bj-ck 62.500 110.260 -bs-an-bt 39.000 107.580 -by-bg-bz 38.800 108.460 -by-bg-cb 38.800 108.460 -bz-bg-cb 38.800 108.460 -ci-bh-cj 38.800 108.460 -cm-bk-cn 39.000 107.580 -ct-bl-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bm-da 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bu 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bv 1.100000 180.000 2.0 -av-az-bb-bw 1.100000 180.000 2.0 -ax-bd-bc-bx 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.82001 0.09300 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/42/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/42/vacuum.mol2 deleted file mode 100644 index 436d6ba..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/vacuum.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.369 12.360 -12.009 aa 1 LIG 0.008025 - 2 C2 -6.508 11.804 -10.732 ab 1 LIG -0.229737 - 3 C3 -7.729 10.580 -13.027 ad 1 LIG -0.206037 - 4 C4 -6.993 11.772 -13.122 ae 1 LIG -0.191176 - 5 C5 -7.821 10.012 -11.755 af 1 LIG 0.070076 - 6 C6 -7.237 10.619 -10.600 ah 1 LIG 0.056909 - 7 C7 -7.607 9.746 -9.511 ai 1 LIG 0.100901 - 8 N1 -8.282 8.735 -9.986 aj 1 LIG -0.422709 - 9 N2 -8.416 8.863 -11.299 ak 1 LIG -0.024506 - 10 C8 -7.322 9.882 -8.024 an 1 LIG 0.034115 - 11 N3 -4.361 13.721 -11.508 ao 1 LIG -0.344461 - 12 C9 -5.549 13.637 -12.198 ap 1 LIG 0.669327 - 13 O1 -5.947 14.525 -12.953 aq 1 LIG -0.628317 - 14 C10 -5.951 10.499 -7.728 av 1 LIG 0.085806 - 15 C11 -5.880 11.771 -7.154 aw 1 LIG -0.249803 - 16 C12 -4.612 12.315 -6.913 ax 1 LIG 0.058705 - 17 C13 -3.441 11.562 -7.244 ay 1 LIG 0.058809 - 18 C14 -3.505 10.284 -7.809 az 1 LIG -0.200737 - 19 C15 -4.794 9.779 -8.044 bb 1 LIG -0.195284 - 20 C16 -4.093 13.544 -6.369 bc 1 LIG -0.015256 - 21 N4 -2.789 13.528 -6.376 bd 1 LIG -0.420128 - 22 N5 -2.382 12.369 -6.882 bf 1 LIG 0.198654 - 23 C17 -0.953 12.103 -6.986 bg 1 LIG -0.198266 - 24 C18 -3.715 12.576 -10.835 bh 1 LIG 0.024321 - 25 C19 -2.207 12.938 -10.956 bj 1 LIG 0.194250 - 26 C20 -2.189 14.465 -10.957 bk 1 LIG -0.037994 - 27 C21 -3.517 14.914 -11.600 bl 1 LIG 0.029632 - 28 O2 -1.673 12.453 -12.179 bm 1 LIG -0.703838 - 29 H1 -6.071 12.283 -9.870 bn 1 LIG 0.162125 - 30 H2 -8.191 10.128 -13.895 bo 1 LIG 0.139911 - 31 H3 -6.876 12.235 -14.090 bp 1 LIG 0.147021 - 32 H4 -8.910 8.156 -11.835 bq 1 LIG 0.283620 - 33 H5 -8.098 10.517 -7.588 bs 1 LIG 0.036976 - 34 H6 -7.423 8.922 -7.516 bt 1 LIG 0.036976 - 35 H7 -6.776 12.319 -6.912 bu 1 LIG 0.139864 - 36 H8 -2.615 9.711 -8.049 bv 1 LIG 0.137886 - 37 H9 -4.901 8.799 -8.483 bw 1 LIG 0.137104 - 38 H10 -4.640 14.393 -5.991 bx 1 LIG 0.143057 - 39 H11 -0.373 12.951 -6.610 by 1 LIG 0.102242 - 40 H12 -0.684 11.937 -8.029 bz 1 LIG 0.102242 - 41 H13 -0.704 11.225 -6.390 cb 1 LIG 0.102242 - 42 H14 -3.948 12.559 -9.773 ci 1 LIG 0.077224 - 43 H15 -3.890 11.606 -11.314 cj 1 LIG 0.077224 - 44 H16 -1.607 12.489 -10.160 ck 1 LIG 0.025145 - 45 H17 -2.136 14.816 -9.924 cm 1 LIG 0.027989 - 46 H18 -1.318 14.887 -11.468 cn 1 LIG 0.027989 - 47 H19 -3.322 15.208 -12.633 ct 1 LIG 0.052429 - 48 H20 -3.961 15.734 -11.036 cw 1 LIG 0.052429 - 49 H21 -0.809 12.861 -12.339 da 1 LIG 0.467023 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 24 1 - 22 11 27 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 35 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 38 1 - 37 21 22 1 - 38 22 23 1 - 39 23 39 1 - 40 23 40 1 - 41 23 41 1 - 42 24 25 1 - 43 24 42 1 - 44 24 43 1 - 45 25 26 1 - 46 25 28 1 - 47 25 44 1 - 48 26 27 1 - 49 26 45 1 - 50 26 46 1 - 51 27 47 1 - 52 27 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/42/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/42/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/42/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/42/vacuum_gaff.frcmod deleted file mode 100644 index f282102..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/vacuum_gaff.frcmod +++ /dev/null @@ -1,422 +0,0 @@ -Force Field parameters of GPXUGZJCRBUYGZ-INIZCTEOSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 356.200 1.379 -ao-bh 263.800 1.462 -ao-bl 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bu 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 450.700 1.317 -bc-bx 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bh-bj 232.500 1.538 -bh-ci 375.900 1.097 -bh-cj 375.900 1.097 -bj-bk 232.500 1.538 -bj-bm 293.400 1.423 -bj-ck 375.900 1.097 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 -bm-da 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bh-bj 83.200 111.610 -ao-bh-ci 61.500 108.880 -ao-bh-cj 61.500 108.880 -ao-bl-bk 83.200 111.610 -ao-bl-ct 61.500 108.880 -ao-bl-cw 61.500 108.880 -ap-ao-bh 65.300 120.690 -ap-ao-bl 65.300 120.690 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bu 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bw 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bu 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-bx 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bv 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bw 48.700 119.880 -bb-az-bv 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-bx 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-by 61.500 108.780 -bf-bg-bz 61.500 108.780 -bf-bg-cb 61.500 108.780 -bh-ao-bl 64.900 115.640 -bh-bj-bk 64.900 111.510 -bh-bj-bm 84.600 110.190 -bh-bj-ck 46.900 109.560 -bj-bh-ci 46.900 109.560 -bj-bh-cj 46.900 109.560 -bj-bk-bl 64.900 111.510 -bj-bk-cm 46.800 109.800 -bj-bk-cn 46.800 109.800 -bj-bm-da 49.000 107.260 -bk-bj-bm 84.600 110.190 -bk-bj-ck 46.900 109.560 -bk-bl-ct 46.900 109.560 -bk-bl-cw 46.900 109.560 -bl-bk-cm 46.800 109.800 -bl-bk-cn 46.800 109.800 -bm-bj-ck 62.500 110.260 -bs-an-bt 39.000 107.580 -by-bg-bz 38.800 108.460 -by-bg-cb 38.800 108.460 -bz-bg-cb 38.800 108.460 -ci-bh-cj 38.800 108.460 -cm-bk-cn 39.000 107.580 -ct-bl-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 0.101000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bm-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bm-da 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bu 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bv 1.100000 180.000 2.0 -av-az-bb-bw 1.100000 180.000 2.0 -ax-bd-bc-bx 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.82001 0.09300 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/42/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/42/vacuum_stxat.mol2 deleted file mode 100644 index 91244db..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/vacuum_stxat.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.369 12.360 -12.009 ca 1 LIG 0.008025 - 2 C2 -6.508 11.804 -10.732 ca 1 LIG -0.229737 - 3 C3 -7.729 10.580 -13.027 ca 1 LIG -0.206037 - 4 C4 -6.993 11.772 -13.122 ca 1 LIG -0.191176 - 5 C5 -7.821 10.012 -11.755 ca 1 LIG 0.070076 - 6 C6 -7.237 10.619 -10.600 ca 1 LIG 0.056909 - 7 C7 -7.607 9.746 -9.511 cc 1 LIG 0.100901 - 8 N1 -8.282 8.735 -9.986 nd 1 LIG -0.422709 - 9 N2 -8.416 8.863 -11.299 na 1 LIG -0.024506 - 10 C8 -7.322 9.882 -8.024 c3 1 LIG 0.034115 - 11 N3 -4.361 13.721 -11.508 n 1 LIG -0.344461 - 12 C9 -5.549 13.637 -12.198 c 1 LIG 0.669327 - 13 O1 -5.947 14.525 -12.953 o 1 LIG -0.628317 - 14 C10 -5.951 10.499 -7.728 ca 1 LIG 0.085806 - 15 C11 -5.880 11.771 -7.154 ca 1 LIG -0.249803 - 16 C12 -4.612 12.315 -6.913 ca 1 LIG 0.058705 - 17 C13 -3.441 11.562 -7.244 ca 1 LIG 0.058809 - 18 C14 -3.505 10.284 -7.809 ca 1 LIG -0.200737 - 19 C15 -4.794 9.779 -8.044 ca 1 LIG -0.195284 - 20 C16 -4.093 13.544 -6.369 cc 1 LIG -0.015256 - 21 N4 -2.789 13.528 -6.376 nd 1 LIG -0.420128 - 22 N5 -2.382 12.369 -6.882 na 1 LIG 0.198654 - 23 C17 -0.953 12.103 -6.986 c3 1 LIG -0.198266 - 24 C18 -3.715 12.576 -10.835 c3 1 LIG 0.024321 - 25 C19 -2.207 12.938 -10.956 c3 1 LIG 0.194250 - 26 C20 -2.189 14.465 -10.957 c3 1 LIG -0.037994 - 27 C21 -3.517 14.914 -11.600 c3 1 LIG 0.029632 - 28 O2 -1.673 12.453 -12.179 oh 1 LIG -0.703838 - 29 H1 -6.071 12.283 -9.870 ha 1 LIG 0.162125 - 30 H2 -8.191 10.128 -13.895 ha 1 LIG 0.139911 - 31 H3 -6.876 12.235 -14.090 ha 1 LIG 0.147021 - 32 H4 -8.910 8.156 -11.835 hn 1 LIG 0.283620 - 33 H5 -8.098 10.517 -7.588 hc 1 LIG 0.036976 - 34 H6 -7.423 8.922 -7.516 hc 1 LIG 0.036976 - 35 H7 -6.776 12.319 -6.912 ha 1 LIG 0.139864 - 36 H8 -2.615 9.711 -8.049 ha 1 LIG 0.137886 - 37 H9 -4.901 8.799 -8.483 ha 1 LIG 0.137104 - 38 H10 -4.640 14.393 -5.991 h4 1 LIG 0.143057 - 39 H11 -0.373 12.951 -6.610 h1 1 LIG 0.102242 - 40 H12 -0.684 11.937 -8.029 h1 1 LIG 0.102242 - 41 H13 -0.704 11.225 -6.390 h1 1 LIG 0.102242 - 42 H14 -3.948 12.559 -9.773 h1 1 LIG 0.077224 - 43 H15 -3.890 11.606 -11.314 h1 1 LIG 0.077224 - 44 H16 -1.607 12.489 -10.160 h1 1 LIG 0.025145 - 45 H17 -2.136 14.816 -9.924 hc 1 LIG 0.027989 - 46 H18 -1.318 14.887 -11.468 hc 1 LIG 0.027989 - 47 H19 -3.322 15.208 -12.633 h1 1 LIG 0.052429 - 48 H20 -3.961 15.734 -11.036 h1 1 LIG 0.052429 - 49 H21 -0.809 12.861 -12.339 ho 1 LIG 0.467023 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 24 1 - 22 11 27 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 35 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 38 1 - 37 21 22 1 - 38 22 23 1 - 39 23 39 1 - 40 23 40 1 - 41 23 41 1 - 42 24 25 1 - 43 24 42 1 - 44 24 43 1 - 45 25 26 1 - 46 25 28 1 - 47 25 44 1 - 48 26 27 1 - 49 26 45 1 - 50 26 46 1 - 51 27 47 1 - 52 27 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/42/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/42/vacuum_sybyl.mol2 deleted file mode 100644 index 83d7ba5..0000000 --- a/atm/cdk8/002_ffengine/forcefield/42/vacuum_sybyl.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.369 12.360 -12.009 C.aa 1 LIG 0.008025 - 2 C2 -6.508 11.804 -10.732 C.ab 1 LIG -0.229737 - 3 C3 -7.729 10.580 -13.027 C.ad 1 LIG -0.206037 - 4 C4 -6.993 11.772 -13.122 C.ae 1 LIG -0.191176 - 5 C5 -7.821 10.012 -11.755 C.af 1 LIG 0.070076 - 6 C6 -7.237 10.619 -10.600 C.ah 1 LIG 0.056909 - 7 C7 -7.607 9.746 -9.511 C.ai 1 LIG 0.100901 - 8 N1 -8.282 8.735 -9.986 N.aj 1 LIG -0.422709 - 9 N2 -8.416 8.863 -11.299 N.ak 1 LIG -0.024506 - 10 C8 -7.322 9.882 -8.024 C.an 1 LIG 0.034115 - 11 N3 -4.361 13.721 -11.508 N.ao 1 LIG -0.344461 - 12 C9 -5.549 13.637 -12.198 C.ap 1 LIG 0.669327 - 13 O1 -5.947 14.525 -12.953 O.aq 1 LIG -0.628317 - 14 C10 -5.951 10.499 -7.728 C.av 1 LIG 0.085806 - 15 C11 -5.880 11.771 -7.154 C.aw 1 LIG -0.249803 - 16 C12 -4.612 12.315 -6.913 C.ax 1 LIG 0.058705 - 17 C13 -3.441 11.562 -7.244 C.ay 1 LIG 0.058809 - 18 C14 -3.505 10.284 -7.809 C.az 1 LIG -0.200737 - 19 C15 -4.794 9.779 -8.044 C.bb 1 LIG -0.195284 - 20 C16 -4.093 13.544 -6.369 C.bc 1 LIG -0.015256 - 21 N4 -2.789 13.528 -6.376 N.bd 1 LIG -0.420128 - 22 N5 -2.382 12.369 -6.882 N.bf 1 LIG 0.198654 - 23 C17 -0.953 12.103 -6.986 C.bg 1 LIG -0.198266 - 24 C18 -3.715 12.576 -10.835 C.bh 1 LIG 0.024321 - 25 C19 -2.207 12.938 -10.956 C.bj 1 LIG 0.194250 - 26 C20 -2.189 14.465 -10.957 C.bk 1 LIG -0.037994 - 27 C21 -3.517 14.914 -11.600 C.bl 1 LIG 0.029632 - 28 O2 -1.673 12.453 -12.179 O.bm 1 LIG -0.703838 - 29 H1 -6.071 12.283 -9.870 H.bn 1 LIG 0.162125 - 30 H2 -8.191 10.128 -13.895 H.bo 1 LIG 0.139911 - 31 H3 -6.876 12.235 -14.090 H.bp 1 LIG 0.147021 - 32 H4 -8.910 8.156 -11.835 H.bq 1 LIG 0.283620 - 33 H5 -8.098 10.517 -7.588 H.bs 1 LIG 0.036976 - 34 H6 -7.423 8.922 -7.516 H.bt 1 LIG 0.036976 - 35 H7 -6.776 12.319 -6.912 H.bu 1 LIG 0.139864 - 36 H8 -2.615 9.711 -8.049 H.bv 1 LIG 0.137886 - 37 H9 -4.901 8.799 -8.483 H.bw 1 LIG 0.137104 - 38 H10 -4.640 14.393 -5.991 H.bx 1 LIG 0.143057 - 39 H11 -0.373 12.951 -6.610 H.by 1 LIG 0.102242 - 40 H12 -0.684 11.937 -8.029 H.bz 1 LIG 0.102242 - 41 H13 -0.704 11.225 -6.390 H.cb 1 LIG 0.102242 - 42 H14 -3.948 12.559 -9.773 H.ci 1 LIG 0.077224 - 43 H15 -3.890 11.606 -11.314 H.cj 1 LIG 0.077224 - 44 H16 -1.607 12.489 -10.160 H.ck 1 LIG 0.025145 - 45 H17 -2.136 14.816 -9.924 H.cm 1 LIG 0.027989 - 46 H18 -1.318 14.887 -11.468 H.cn 1 LIG 0.027989 - 47 H19 -3.322 15.208 -12.633 H.ct 1 LIG 0.052429 - 48 H20 -3.961 15.734 -11.036 H.cw 1 LIG 0.052429 - 49 H21 -0.809 12.861 -12.339 H.da 1 LIG 0.467023 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 24 1 - 22 11 27 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 35 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 38 1 - 37 21 22 1 - 38 22 23 1 - 39 23 39 1 - 40 23 40 1 - 41 23 41 1 - 42 24 25 1 - 43 24 42 1 - 44 24 43 1 - 45 25 26 1 - 46 25 28 1 - 47 25 44 1 - 48 26 27 1 - 49 26 45 1 - 50 26 46 1 - 51 27 47 1 - 52 27 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/43/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/43/L1.frcmod deleted file mode 100644 index 2cfffe3..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/L1.frcmod +++ /dev/null @@ -1,417 +0,0 @@ -Force Field parameters of LJDCQQGXLNPEAO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 18.988 -bn 18.988 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 356.200 1.379 -ao-bh 263.800 1.462 -ao-bl 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bw 395.700 1.086 -bb-bx 395.700 1.086 -bc-bd 450.700 1.317 -bc-by 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bh-bj 232.500 1.538 -bh-cj 375.900 1.097 -bh-ck 375.900 1.097 -bj-bk 232.500 1.538 -bj-bm 352.600 1.350 -bj-bn 352.600 1.350 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bh-bj 83.200 111.610 -ao-bh-cj 61.500 108.880 -ao-bh-ck 61.500 108.880 -ao-bl-bk 83.200 111.610 -ao-bl-ct 61.500 108.880 -ao-bl-cw 61.500 108.880 -ap-ao-bh 65.300 120.690 -ap-ao-bl 65.300 120.690 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bx 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-by 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bw 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bx 48.700 119.880 -bb-az-bw 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-by 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-bz 61.500 108.780 -bf-bg-cb 61.500 108.780 -bf-bg-ci 61.500 108.780 -bh-ao-bl 64.900 115.640 -bh-bj-bk 64.900 111.510 -bh-bj-bm 87.900 109.240 -bh-bj-bn 87.900 109.240 -bj-bh-cj 46.900 109.560 -bj-bh-ck 46.900 109.560 -bj-bk-bl 64.900 111.510 -bj-bk-cm 46.800 109.800 -bj-bk-cn 46.800 109.800 -bk-bj-bm 87.900 109.240 -bk-bj-bn 87.900 109.240 -bk-bl-ct 46.900 109.560 -bk-bl-cw 46.900 109.560 -bl-bk-cm 46.800 109.800 -bl-bk-cn 46.800 109.800 -bm-bj-bn 121.600 107.360 -bt-an-bu 39.000 107.580 -bz-bg-cb 38.800 108.460 -bz-bg-ci 38.800 108.460 -cb-bg-ci 38.800 108.460 -cj-bh-ck 38.800 108.460 -cm-bk-cn 39.000 107.580 -ct-bl-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-cj 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ck 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bj-bh-cj 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bh-ck 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cm 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cm 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cn 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cn 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bw 1.100000 180.000 2.0 -av-az-bb-bx 1.100000 180.000 2.0 -ax-bd-bc-by 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.70288 0.08320 -bn 1.70288 0.08320 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/43/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/43/L1.mol2 deleted file mode 100644 index 59fa029..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/L1.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -L1 -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.369 12.361 -12.010 aa 1 L1 0.005957 - 2 C2 -6.517 11.805 -10.733 ab 1 L1 -0.228839 - 3 C3 -7.730 10.580 -13.028 ad 1 L1 -0.204165 - 4 C4 -6.992 11.769 -13.123 ae 1 L1 -0.192111 - 5 C5 -7.821 10.010 -11.755 af 1 L1 0.071937 - 6 C6 -7.240 10.620 -10.600 ah 1 L1 0.055878 - 7 C7 -7.609 9.747 -9.512 ai 1 L1 0.102449 - 8 N1 -8.277 8.731 -9.986 aj 1 L1 -0.416606 - 9 N2 -8.414 8.861 -11.298 ak 1 L1 -0.021725 - 10 C8 -7.327 9.891 -8.026 an 1 L1 0.035978 - 11 N3 -4.356 13.718 -11.505 ao 1 L1 -0.349930 - 12 C9 -5.548 13.636 -12.190 ap 1 L1 0.672550 - 13 O1 -5.948 14.532 -12.937 aq 1 L1 -0.615177 - 14 C10 -5.951 10.500 -7.728 av 1 L1 0.090086 - 15 C11 -5.874 11.770 -7.153 aw 1 L1 -0.248741 - 16 C12 -4.609 12.313 -6.914 ax 1 L1 0.058529 - 17 C13 -3.438 11.562 -7.244 ay 1 L1 0.056968 - 18 C14 -3.510 10.284 -7.810 az 1 L1 -0.203412 - 19 C15 -4.796 9.777 -8.046 bb 1 L1 -0.192945 - 20 C16 -4.091 13.543 -6.371 bc 1 L1 -0.015371 - 21 N4 -2.788 13.531 -6.377 bd 1 L1 -0.421479 - 22 N5 -2.382 12.372 -6.879 bf 1 L1 0.197227 - 23 C17 -0.951 12.106 -6.973 bg 1 L1 -0.198056 - 24 C18 -3.711 12.566 -10.845 bh 1 L1 0.011799 - 25 C19 -2.219 12.937 -10.979 bj 1 L1 0.299025 - 26 C20 -2.185 14.461 -10.954 bk 1 L1 -0.049342 - 27 C21 -3.509 14.909 -11.599 bl 1 L1 0.024434 - 28 F1 -1.702 12.474 -12.120 bm 1 L1 -0.208516 - 29 F2 -1.473 12.444 -9.994 bn 1 L1 -0.208516 - 30 H1 -6.089 12.289 -9.870 bo 1 L1 0.160681 - 31 H2 -8.194 10.129 -13.893 bp 1 L1 0.143417 - 32 H3 -6.874 12.230 -14.095 bq 1 L1 0.145980 - 33 H4 -8.909 8.154 -11.835 bs 1 L1 0.286486 - 34 H5 -8.090 10.551 -7.605 bt 1 L1 0.036352 - 35 H6 -7.463 8.941 -7.506 bu 1 L1 0.036352 - 36 H7 -6.766 12.318 -6.908 bv 1 L1 0.139033 - 37 H8 -2.623 9.712 -8.053 bw 1 L1 0.135666 - 38 H9 -4.903 8.797 -8.485 bx 1 L1 0.142018 - 39 H10 -4.642 14.389 -5.995 by 1 L1 0.143862 - 40 H11 -0.370 12.957 -6.606 bz 1 L1 0.101418 - 41 H12 -0.666 11.928 -8.002 cb 1 L1 0.101418 - 42 H13 -0.704 11.225 -6.385 ci 1 L1 0.101418 - 43 H14 -3.941 12.548 -9.781 cj 1 L1 0.075608 - 44 H15 -3.893 11.603 -11.322 ck 1 L1 0.075608 - 45 H16 -2.120 14.815 -9.920 cm 1 L1 0.055916 - 46 H17 -1.320 14.872 -11.477 cn 1 L1 0.055916 - 47 H18 -3.322 15.209 -12.632 ct 1 L1 0.077483 - 48 H19 -3.961 15.728 -11.039 cw 1 L1 0.077483 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 24 1 - 22 11 27 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 37 1 - 34 19 38 1 - 35 20 21 2 - 36 20 39 1 - 37 21 22 1 - 38 22 23 1 - 39 23 40 1 - 40 23 41 1 - 41 23 42 1 - 42 24 25 1 - 43 24 43 1 - 44 24 44 1 - 45 25 26 1 - 46 25 28 1 - 47 25 29 1 - 48 26 27 1 - 49 26 45 1 - 50 26 46 1 - 51 27 47 1 - 52 27 48 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/43/leaprc_header b/atm/cdk8/002_ffengine/forcefield/43/leaprc_header deleted file mode 100644 index e1e747f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/leaprc_header +++ /dev/null @@ -1,51 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp2" } - { "bf" "N" "sp3" } - { "bg" "C" "sp3" } - { "bh" "C" "sp3" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "F" "sp3" } - { "bn" "F" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/43/ligand.ac b/atm/cdk8/002_ffengine/forcefield/43/ligand.ac deleted file mode 100644 index ba6c7be..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/ligand.ac +++ /dev/null @@ -1,102 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C21 N5 O1 F2 -ATOM 1 C1 MOL 1 -6.369 12.361 -12.010 0.000000 ca -ATOM 2 C2 MOL 1 -6.517 11.805 -10.733 0.000000 ca -ATOM 3 C3 MOL 1 -7.730 10.580 -13.028 0.000000 ca -ATOM 4 C4 MOL 1 -6.992 11.769 -13.123 0.000000 ca -ATOM 5 C5 MOL 1 -7.821 10.010 -11.755 0.000000 ca -ATOM 6 C6 MOL 1 -7.240 10.620 -10.600 0.000000 ca -ATOM 7 C7 MOL 1 -7.609 9.747 -9.512 0.000000 cc -ATOM 8 N1 MOL 1 -8.277 8.731 -9.986 0.000000 nd -ATOM 9 N2 MOL 1 -8.414 8.861 -11.298 0.000000 na -ATOM 10 C8 MOL 1 -7.327 9.891 -8.026 0.000000 c3 -ATOM 11 N3 MOL 1 -4.356 13.718 -11.505 0.000000 n -ATOM 12 C9 MOL 1 -5.548 13.636 -12.190 0.000000 c -ATOM 13 O1 MOL 1 -5.948 14.532 -12.937 0.000000 o -ATOM 14 C10 MOL 1 -5.951 10.500 -7.728 0.000000 ca -ATOM 15 C11 MOL 1 -5.874 11.770 -7.153 0.000000 ca -ATOM 16 C12 MOL 1 -4.609 12.313 -6.914 0.000000 ca -ATOM 17 C13 MOL 1 -3.438 11.562 -7.244 0.000000 ca -ATOM 18 C14 MOL 1 -3.510 10.284 -7.810 0.000000 ca -ATOM 19 C15 MOL 1 -4.796 9.777 -8.046 0.000000 ca -ATOM 20 C16 MOL 1 -4.091 13.543 -6.371 0.000000 cc -ATOM 21 N4 MOL 1 -2.788 13.531 -6.377 0.000000 nd -ATOM 22 N5 MOL 1 -2.382 12.372 -6.879 0.000000 na -ATOM 23 C17 MOL 1 -0.951 12.106 -6.973 0.000000 c3 -ATOM 24 C18 MOL 1 -3.711 12.566 -10.845 0.000000 c3 -ATOM 25 C19 MOL 1 -2.219 12.937 -10.979 0.000000 c3 -ATOM 26 C20 MOL 1 -2.185 14.461 -10.954 0.000000 c3 -ATOM 27 C21 MOL 1 -3.509 14.909 -11.599 0.000000 c3 -ATOM 28 F1 MOL 1 -1.702 12.474 -12.120 0.000000 f -ATOM 29 F2 MOL 1 -1.473 12.444 -9.994 0.000000 f -ATOM 30 H1 MOL 1 -6.089 12.289 -9.870 0.000000 ha -ATOM 31 H2 MOL 1 -8.194 10.129 -13.893 0.000000 ha -ATOM 32 H3 MOL 1 -6.874 12.230 -14.095 0.000000 ha -ATOM 33 H4 MOL 1 -8.909 8.154 -11.835 0.000000 hn -ATOM 34 H5 MOL 1 -8.090 10.551 -7.605 0.000000 hc -ATOM 35 H6 MOL 1 -7.463 8.941 -7.506 0.000000 hc -ATOM 36 H7 MOL 1 -6.766 12.318 -6.908 0.000000 ha -ATOM 37 H8 MOL 1 -2.623 9.712 -8.053 0.000000 ha -ATOM 38 H9 MOL 1 -4.903 8.797 -8.485 0.000000 ha -ATOM 39 H10 MOL 1 -4.642 14.389 -5.995 0.000000 h4 -ATOM 40 H11 MOL 1 -0.370 12.957 -6.606 0.000000 h1 -ATOM 41 H12 MOL 1 -0.666 11.928 -8.002 0.000000 h1 -ATOM 42 H13 MOL 1 -0.704 11.225 -6.385 0.000000 h1 -ATOM 43 H14 MOL 1 -3.941 12.548 -9.781 0.000000 h1 -ATOM 44 H15 MOL 1 -3.893 11.603 -11.322 0.000000 h1 -ATOM 45 H16 MOL 1 -2.120 14.815 -9.920 0.000000 hc -ATOM 46 H17 MOL 1 -1.320 14.872 -11.477 0.000000 hc -ATOM 47 H18 MOL 1 -3.322 15.209 -12.632 0.000000 h1 -ATOM 48 H19 MOL 1 -3.961 15.728 -11.039 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 30 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 31 1 C3 H2 -BOND 9 4 32 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 33 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 34 1 C8 H5 -BOND 19 10 35 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 24 1 N3 C18 -BOND 22 11 27 1 N3 C21 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 36 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 20 1 C12 C16 -BOND 30 17 18 8 C13 C14 -BOND 31 17 22 1 C13 N5 -BOND 32 18 19 7 C14 C15 -BOND 33 18 37 1 C14 H8 -BOND 34 19 38 1 C15 H9 -BOND 35 20 21 2 C16 N4 -BOND 36 20 39 1 C16 H10 -BOND 37 21 22 1 N4 N5 -BOND 38 22 23 1 N5 C17 -BOND 39 23 40 1 C17 H11 -BOND 40 23 41 1 C17 H12 -BOND 41 23 42 1 C17 H13 -BOND 42 24 25 1 C18 C19 -BOND 43 24 43 1 C18 H14 -BOND 44 24 44 1 C18 H15 -BOND 45 25 26 1 C19 C20 -BOND 46 25 28 1 C19 F1 -BOND 47 25 29 1 C19 F2 -BOND 48 26 27 1 C20 C21 -BOND 49 26 45 1 C20 H16 -BOND 50 26 46 1 C20 H17 -BOND 51 27 47 1 C21 H18 -BOND 52 27 48 1 C21 H19 diff --git a/atm/cdk8/002_ffengine/forcefield/43/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/43/ligand.stxff deleted file mode 100644 index eb0836f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/ligand.stxff +++ /dev/null @@ -1,145 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 f harmonic 1.350 352.60 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c n harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c3 n harmonic 111.610 83.200 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm c3 na ca harmonic 124.360 64.200 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 n c3 harmonic 115.640 64.900 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 f harmonic 109.240 87.900 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm f c3 f harmonic 107.360 121.600 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 n amber 0.0000 0.0000 0.1000 0.0000 gaff nan nan -dihedralterm f c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c amber -1.0200 0.0000 0.1700 0.1000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na c3 amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 f amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm f c3 c3 hc amber -1.9700 0.0000 0.2200 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm f c3 c3 h1 amber 0.1900 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 c3 n amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c c3 n c3 amber 1.1 gaff nan nan -improperterm ca n c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm c3 ca na nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/43/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/43/vacuum.frcmod deleted file mode 100644 index 2cfffe3..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/vacuum.frcmod +++ /dev/null @@ -1,417 +0,0 @@ -Force Field parameters of LJDCQQGXLNPEAO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 18.988 -bn 18.988 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 356.200 1.379 -ao-bh 263.800 1.462 -ao-bl 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bw 395.700 1.086 -bb-bx 395.700 1.086 -bc-bd 450.700 1.317 -bc-by 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bh-bj 232.500 1.538 -bh-cj 375.900 1.097 -bh-ck 375.900 1.097 -bj-bk 232.500 1.538 -bj-bm 352.600 1.350 -bj-bn 352.600 1.350 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bh-bj 83.200 111.610 -ao-bh-cj 61.500 108.880 -ao-bh-ck 61.500 108.880 -ao-bl-bk 83.200 111.610 -ao-bl-ct 61.500 108.880 -ao-bl-cw 61.500 108.880 -ap-ao-bh 65.300 120.690 -ap-ao-bl 65.300 120.690 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bx 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-by 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bw 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bx 48.700 119.880 -bb-az-bw 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-by 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-bz 61.500 108.780 -bf-bg-cb 61.500 108.780 -bf-bg-ci 61.500 108.780 -bh-ao-bl 64.900 115.640 -bh-bj-bk 64.900 111.510 -bh-bj-bm 87.900 109.240 -bh-bj-bn 87.900 109.240 -bj-bh-cj 46.900 109.560 -bj-bh-ck 46.900 109.560 -bj-bk-bl 64.900 111.510 -bj-bk-cm 46.800 109.800 -bj-bk-cn 46.800 109.800 -bk-bj-bm 87.900 109.240 -bk-bj-bn 87.900 109.240 -bk-bl-ct 46.900 109.560 -bk-bl-cw 46.900 109.560 -bl-bk-cm 46.800 109.800 -bl-bk-cn 46.800 109.800 -bm-bj-bn 121.600 107.360 -bt-an-bu 39.000 107.580 -bz-bg-cb 38.800 108.460 -bz-bg-ci 38.800 108.460 -cb-bg-ci 38.800 108.460 -cj-bh-ck 38.800 108.460 -cm-bk-cn 39.000 107.580 -ct-bl-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-cj 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ck 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bj-bh-cj 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bh-ck 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cm 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cm 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cn 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cn 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bw 1.100000 180.000 2.0 -av-az-bb-bx 1.100000 180.000 2.0 -ax-bd-bc-by 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.70288 0.08320 -bn 1.70288 0.08320 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/43/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/43/vacuum.mol2 deleted file mode 100644 index 2f2c033..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/vacuum.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.369 12.361 -12.010 aa 1 LIG 0.005957 - 2 C2 -6.517 11.805 -10.733 ab 1 LIG -0.228839 - 3 C3 -7.730 10.580 -13.028 ad 1 LIG -0.204165 - 4 C4 -6.992 11.769 -13.123 ae 1 LIG -0.192111 - 5 C5 -7.821 10.010 -11.755 af 1 LIG 0.071937 - 6 C6 -7.240 10.620 -10.600 ah 1 LIG 0.055878 - 7 C7 -7.609 9.747 -9.512 ai 1 LIG 0.102449 - 8 N1 -8.277 8.731 -9.986 aj 1 LIG -0.416606 - 9 N2 -8.414 8.861 -11.298 ak 1 LIG -0.021725 - 10 C8 -7.327 9.891 -8.026 an 1 LIG 0.035978 - 11 N3 -4.356 13.718 -11.505 ao 1 LIG -0.349930 - 12 C9 -5.548 13.636 -12.190 ap 1 LIG 0.672550 - 13 O1 -5.948 14.532 -12.937 aq 1 LIG -0.615177 - 14 C10 -5.951 10.500 -7.728 av 1 LIG 0.090086 - 15 C11 -5.874 11.770 -7.153 aw 1 LIG -0.248741 - 16 C12 -4.609 12.313 -6.914 ax 1 LIG 0.058529 - 17 C13 -3.438 11.562 -7.244 ay 1 LIG 0.056968 - 18 C14 -3.510 10.284 -7.810 az 1 LIG -0.203412 - 19 C15 -4.796 9.777 -8.046 bb 1 LIG -0.192945 - 20 C16 -4.091 13.543 -6.371 bc 1 LIG -0.015371 - 21 N4 -2.788 13.531 -6.377 bd 1 LIG -0.421479 - 22 N5 -2.382 12.372 -6.879 bf 1 LIG 0.197227 - 23 C17 -0.951 12.106 -6.973 bg 1 LIG -0.198056 - 24 C18 -3.711 12.566 -10.845 bh 1 LIG 0.011799 - 25 C19 -2.219 12.937 -10.979 bj 1 LIG 0.299025 - 26 C20 -2.185 14.461 -10.954 bk 1 LIG -0.049342 - 27 C21 -3.509 14.909 -11.599 bl 1 LIG 0.024434 - 28 F1 -1.702 12.474 -12.120 bm 1 LIG -0.208516 - 29 F2 -1.473 12.444 -9.994 bn 1 LIG -0.208516 - 30 H1 -6.089 12.289 -9.870 bo 1 LIG 0.160681 - 31 H2 -8.194 10.129 -13.893 bp 1 LIG 0.143417 - 32 H3 -6.874 12.230 -14.095 bq 1 LIG 0.145980 - 33 H4 -8.909 8.154 -11.835 bs 1 LIG 0.286486 - 34 H5 -8.090 10.551 -7.605 bt 1 LIG 0.036352 - 35 H6 -7.463 8.941 -7.506 bu 1 LIG 0.036352 - 36 H7 -6.766 12.318 -6.908 bv 1 LIG 0.139033 - 37 H8 -2.623 9.712 -8.053 bw 1 LIG 0.135666 - 38 H9 -4.903 8.797 -8.485 bx 1 LIG 0.142018 - 39 H10 -4.642 14.389 -5.995 by 1 LIG 0.143862 - 40 H11 -0.370 12.957 -6.606 bz 1 LIG 0.101418 - 41 H12 -0.666 11.928 -8.002 cb 1 LIG 0.101418 - 42 H13 -0.704 11.225 -6.385 ci 1 LIG 0.101418 - 43 H14 -3.941 12.548 -9.781 cj 1 LIG 0.075608 - 44 H15 -3.893 11.603 -11.322 ck 1 LIG 0.075608 - 45 H16 -2.120 14.815 -9.920 cm 1 LIG 0.055916 - 46 H17 -1.320 14.872 -11.477 cn 1 LIG 0.055916 - 47 H18 -3.322 15.209 -12.632 ct 1 LIG 0.077483 - 48 H19 -3.961 15.728 -11.039 cw 1 LIG 0.077483 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 24 1 - 22 11 27 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 37 1 - 34 19 38 1 - 35 20 21 2 - 36 20 39 1 - 37 21 22 1 - 38 22 23 1 - 39 23 40 1 - 40 23 41 1 - 41 23 42 1 - 42 24 25 1 - 43 24 43 1 - 44 24 44 1 - 45 25 26 1 - 46 25 28 1 - 47 25 29 1 - 48 26 27 1 - 49 26 45 1 - 50 26 46 1 - 51 27 47 1 - 52 27 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/43/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/43/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/43/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/43/vacuum_gaff.frcmod deleted file mode 100644 index 2cfffe3..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/vacuum_gaff.frcmod +++ /dev/null @@ -1,417 +0,0 @@ -Force Field parameters of LJDCQQGXLNPEAO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 18.988 -bn 18.988 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bo 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bp 395.700 1.086 -ae-bq 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bs 535.100 1.010 -an-av 250.300 1.516 -an-bt 375.900 1.097 -an-bu 375.900 1.097 -ao-ap 356.200 1.379 -ao-bh 263.800 1.462 -ao-bl 263.800 1.462 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bv 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bw 395.700 1.086 -bb-bx 395.700 1.086 -bc-bd 450.700 1.317 -bc-by 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bg-ci 375.900 1.097 -bh-bj 232.500 1.538 -bh-cj 375.900 1.097 -bh-ck 375.900 1.097 -bj-bk 232.500 1.538 -bj-bm 352.600 1.350 -bj-bn 352.600 1.350 -bk-bl 232.500 1.538 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bl-ct 375.900 1.097 -bl-cw 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bo 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bq 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bq 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bp 48.700 119.880 -af-ad-bp 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bs 47.000 125.540 -ah-ab-bo 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bt 47.700 110.490 -ai-an-bu 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bs 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 113.800 123.050 -ao-bh-bj 83.200 111.610 -ao-bh-cj 61.500 108.880 -ao-bh-ck 61.500 108.880 -ao-bl-bk 83.200 111.610 -ao-bl-ct 61.500 108.880 -ao-bl-cw 61.500 108.880 -ap-ao-bh 65.300 120.690 -ap-ao-bl 65.300 120.690 -av-an-bt 47.300 110.470 -av-an-bu 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bv 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bx 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bv 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-by 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bw 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bx 48.700 119.880 -bb-az-bw 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-by 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-bz 61.500 108.780 -bf-bg-cb 61.500 108.780 -bf-bg-ci 61.500 108.780 -bh-ao-bl 64.900 115.640 -bh-bj-bk 64.900 111.510 -bh-bj-bm 87.900 109.240 -bh-bj-bn 87.900 109.240 -bj-bh-cj 46.900 109.560 -bj-bh-ck 46.900 109.560 -bj-bk-bl 64.900 111.510 -bj-bk-cm 46.800 109.800 -bj-bk-cn 46.800 109.800 -bk-bj-bm 87.900 109.240 -bk-bj-bn 87.900 109.240 -bk-bl-ct 46.900 109.560 -bk-bl-cw 46.900 109.560 -bl-bk-cm 46.800 109.800 -bl-bk-cn 46.800 109.800 -bm-bj-bn 121.600 107.360 -bt-an-bu 39.000 107.580 -bz-bg-cb 38.800 108.460 -bz-bg-ci 38.800 108.460 -cb-bg-ci 38.800 108.460 -cj-bh-ck 38.800 108.460 -cm-bk-cn 39.000 107.580 -ct-bl-cw 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bs 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-bj 1 0.100000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bl-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 -1.020000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.170000 0.000 -3.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-bk 1 0.100000 180.000 4.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-ct 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bl-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ao-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-cj 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bh-ck 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cm 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bm-bj-bk-cn 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bj-bh-cj 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bh-ck 1 0.190000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cm 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cm 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cn 1 -1.970000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-cn 1 0.220000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-ad-ae-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bk-bl-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bo 1.100000 180.000 2.0 -ae-af-ad-bp 1.100000 180.000 2.0 -aa-ad-ae-bq 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bs 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bv 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bw 1.100000 180.000 2.0 -av-az-bb-bx 1.100000 180.000 2.0 -ax-bd-bc-by 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.70288 0.08320 -bn 1.70288 0.08320 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/43/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/43/vacuum_stxat.mol2 deleted file mode 100644 index d29042a..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/vacuum_stxat.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.369 12.361 -12.010 ca 1 LIG 0.005957 - 2 C2 -6.517 11.805 -10.733 ca 1 LIG -0.228839 - 3 C3 -7.730 10.580 -13.028 ca 1 LIG -0.204165 - 4 C4 -6.992 11.769 -13.123 ca 1 LIG -0.192111 - 5 C5 -7.821 10.010 -11.755 ca 1 LIG 0.071937 - 6 C6 -7.240 10.620 -10.600 ca 1 LIG 0.055878 - 7 C7 -7.609 9.747 -9.512 cc 1 LIG 0.102449 - 8 N1 -8.277 8.731 -9.986 nd 1 LIG -0.416606 - 9 N2 -8.414 8.861 -11.298 na 1 LIG -0.021725 - 10 C8 -7.327 9.891 -8.026 c3 1 LIG 0.035978 - 11 N3 -4.356 13.718 -11.505 n 1 LIG -0.349930 - 12 C9 -5.548 13.636 -12.190 c 1 LIG 0.672550 - 13 O1 -5.948 14.532 -12.937 o 1 LIG -0.615177 - 14 C10 -5.951 10.500 -7.728 ca 1 LIG 0.090086 - 15 C11 -5.874 11.770 -7.153 ca 1 LIG -0.248741 - 16 C12 -4.609 12.313 -6.914 ca 1 LIG 0.058529 - 17 C13 -3.438 11.562 -7.244 ca 1 LIG 0.056968 - 18 C14 -3.510 10.284 -7.810 ca 1 LIG -0.203412 - 19 C15 -4.796 9.777 -8.046 ca 1 LIG -0.192945 - 20 C16 -4.091 13.543 -6.371 cc 1 LIG -0.015371 - 21 N4 -2.788 13.531 -6.377 nd 1 LIG -0.421479 - 22 N5 -2.382 12.372 -6.879 na 1 LIG 0.197227 - 23 C17 -0.951 12.106 -6.973 c3 1 LIG -0.198056 - 24 C18 -3.711 12.566 -10.845 c3 1 LIG 0.011799 - 25 C19 -2.219 12.937 -10.979 c3 1 LIG 0.299025 - 26 C20 -2.185 14.461 -10.954 c3 1 LIG -0.049342 - 27 C21 -3.509 14.909 -11.599 c3 1 LIG 0.024434 - 28 F1 -1.702 12.474 -12.120 f 1 LIG -0.208516 - 29 F2 -1.473 12.444 -9.994 f 1 LIG -0.208516 - 30 H1 -6.089 12.289 -9.870 ha 1 LIG 0.160681 - 31 H2 -8.194 10.129 -13.893 ha 1 LIG 0.143417 - 32 H3 -6.874 12.230 -14.095 ha 1 LIG 0.145980 - 33 H4 -8.909 8.154 -11.835 hn 1 LIG 0.286486 - 34 H5 -8.090 10.551 -7.605 hc 1 LIG 0.036352 - 35 H6 -7.463 8.941 -7.506 hc 1 LIG 0.036352 - 36 H7 -6.766 12.318 -6.908 ha 1 LIG 0.139033 - 37 H8 -2.623 9.712 -8.053 ha 1 LIG 0.135666 - 38 H9 -4.903 8.797 -8.485 ha 1 LIG 0.142018 - 39 H10 -4.642 14.389 -5.995 h4 1 LIG 0.143862 - 40 H11 -0.370 12.957 -6.606 h1 1 LIG 0.101418 - 41 H12 -0.666 11.928 -8.002 h1 1 LIG 0.101418 - 42 H13 -0.704 11.225 -6.385 h1 1 LIG 0.101418 - 43 H14 -3.941 12.548 -9.781 h1 1 LIG 0.075608 - 44 H15 -3.893 11.603 -11.322 h1 1 LIG 0.075608 - 45 H16 -2.120 14.815 -9.920 hc 1 LIG 0.055916 - 46 H17 -1.320 14.872 -11.477 hc 1 LIG 0.055916 - 47 H18 -3.322 15.209 -12.632 h1 1 LIG 0.077483 - 48 H19 -3.961 15.728 -11.039 h1 1 LIG 0.077483 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 24 1 - 22 11 27 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 37 1 - 34 19 38 1 - 35 20 21 2 - 36 20 39 1 - 37 21 22 1 - 38 22 23 1 - 39 23 40 1 - 40 23 41 1 - 41 23 42 1 - 42 24 25 1 - 43 24 43 1 - 44 24 44 1 - 45 25 26 1 - 46 25 28 1 - 47 25 29 1 - 48 26 27 1 - 49 26 45 1 - 50 26 46 1 - 51 27 47 1 - 52 27 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/43/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/43/vacuum_sybyl.mol2 deleted file mode 100644 index 55d0357..0000000 --- a/atm/cdk8/002_ffengine/forcefield/43/vacuum_sybyl.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.369 12.361 -12.010 C.aa 1 LIG 0.005957 - 2 C2 -6.517 11.805 -10.733 C.ab 1 LIG -0.228839 - 3 C3 -7.730 10.580 -13.028 C.ad 1 LIG -0.204165 - 4 C4 -6.992 11.769 -13.123 C.ae 1 LIG -0.192111 - 5 C5 -7.821 10.010 -11.755 C.af 1 LIG 0.071937 - 6 C6 -7.240 10.620 -10.600 C.ah 1 LIG 0.055878 - 7 C7 -7.609 9.747 -9.512 C.ai 1 LIG 0.102449 - 8 N1 -8.277 8.731 -9.986 N.aj 1 LIG -0.416606 - 9 N2 -8.414 8.861 -11.298 N.ak 1 LIG -0.021725 - 10 C8 -7.327 9.891 -8.026 C.an 1 LIG 0.035978 - 11 N3 -4.356 13.718 -11.505 N.ao 1 LIG -0.349930 - 12 C9 -5.548 13.636 -12.190 C.ap 1 LIG 0.672550 - 13 O1 -5.948 14.532 -12.937 O.aq 1 LIG -0.615177 - 14 C10 -5.951 10.500 -7.728 C.av 1 LIG 0.090086 - 15 C11 -5.874 11.770 -7.153 C.aw 1 LIG -0.248741 - 16 C12 -4.609 12.313 -6.914 C.ax 1 LIG 0.058529 - 17 C13 -3.438 11.562 -7.244 C.ay 1 LIG 0.056968 - 18 C14 -3.510 10.284 -7.810 C.az 1 LIG -0.203412 - 19 C15 -4.796 9.777 -8.046 C.bb 1 LIG -0.192945 - 20 C16 -4.091 13.543 -6.371 C.bc 1 LIG -0.015371 - 21 N4 -2.788 13.531 -6.377 N.bd 1 LIG -0.421479 - 22 N5 -2.382 12.372 -6.879 N.bf 1 LIG 0.197227 - 23 C17 -0.951 12.106 -6.973 C.bg 1 LIG -0.198056 - 24 C18 -3.711 12.566 -10.845 C.bh 1 LIG 0.011799 - 25 C19 -2.219 12.937 -10.979 C.bj 1 LIG 0.299025 - 26 C20 -2.185 14.461 -10.954 C.bk 1 LIG -0.049342 - 27 C21 -3.509 14.909 -11.599 C.bl 1 LIG 0.024434 - 28 F1 -1.702 12.474 -12.120 F.bm 1 LIG -0.208516 - 29 F2 -1.473 12.444 -9.994 F.bn 1 LIG -0.208516 - 30 H1 -6.089 12.289 -9.870 H.bo 1 LIG 0.160681 - 31 H2 -8.194 10.129 -13.893 H.bp 1 LIG 0.143417 - 32 H3 -6.874 12.230 -14.095 H.bq 1 LIG 0.145980 - 33 H4 -8.909 8.154 -11.835 H.bs 1 LIG 0.286486 - 34 H5 -8.090 10.551 -7.605 H.bt 1 LIG 0.036352 - 35 H6 -7.463 8.941 -7.506 H.bu 1 LIG 0.036352 - 36 H7 -6.766 12.318 -6.908 H.bv 1 LIG 0.139033 - 37 H8 -2.623 9.712 -8.053 H.bw 1 LIG 0.135666 - 38 H9 -4.903 8.797 -8.485 H.bx 1 LIG 0.142018 - 39 H10 -4.642 14.389 -5.995 H.by 1 LIG 0.143862 - 40 H11 -0.370 12.957 -6.606 H.bz 1 LIG 0.101418 - 41 H12 -0.666 11.928 -8.002 H.cb 1 LIG 0.101418 - 42 H13 -0.704 11.225 -6.385 H.ci 1 LIG 0.101418 - 43 H14 -3.941 12.548 -9.781 H.cj 1 LIG 0.075608 - 44 H15 -3.893 11.603 -11.322 H.ck 1 LIG 0.075608 - 45 H16 -2.120 14.815 -9.920 H.cm 1 LIG 0.055916 - 46 H17 -1.320 14.872 -11.477 H.cn 1 LIG 0.055916 - 47 H18 -3.322 15.209 -12.632 H.ct 1 LIG 0.077483 - 48 H19 -3.961 15.728 -11.039 H.cw 1 LIG 0.077483 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 30 1 - 6 3 4 2 - 7 3 5 1 - 8 3 31 1 - 9 4 32 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 33 1 - 17 10 14 1 - 18 10 34 1 - 19 10 35 1 - 20 11 12 1 - 21 11 24 1 - 22 11 27 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 36 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 37 1 - 34 19 38 1 - 35 20 21 2 - 36 20 39 1 - 37 21 22 1 - 38 22 23 1 - 39 23 40 1 - 40 23 41 1 - 41 23 42 1 - 42 24 25 1 - 43 24 43 1 - 44 24 44 1 - 45 25 26 1 - 46 25 28 1 - 47 25 29 1 - 48 26 27 1 - 49 26 45 1 - 50 26 46 1 - 51 27 47 1 - 52 27 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/44/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/44/L1.frcmod deleted file mode 100644 index 46173e4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/L1.frcmod +++ /dev/null @@ -1,390 +0,0 @@ -Force Field parameters of ZGPVOHOOXZLRKY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 15.999 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bm 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bn 395.700 1.086 -ae-bo 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bp 535.100 1.010 -an-av 250.300 1.516 -an-bq 375.900 1.097 -an-bs 375.900 1.097 -ao-ap 328.200 1.401 -ao-bh 251.900 1.475 -ao-bk 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bt 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bu 395.700 1.086 -bb-bv 395.700 1.086 -bc-bd 450.700 1.317 -bc-bw 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-bx 375.900 1.097 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bh-bj 217.200 1.558 -bh-cb 379.300 1.095 -bh-ci 379.300 1.095 -bj-bk 217.200 1.558 -bj-bl 305.700 1.412 -bj-cj 379.300 1.095 -bk-ck 379.300 1.095 -bk-cm 379.300 1.095 -bl-cn 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bm 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bo 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bo 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bn 48.700 119.880 -af-ad-bn 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bp 47.000 125.540 -ah-ab-bm 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bq 47.700 110.490 -ai-an-bs 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bp 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bh-bj 92.300 88.640 -ao-bh-cb 60.400 111.560 -ao-bh-ci 60.400 111.560 -ao-bk-bj 92.300 88.640 -ao-bk-ck 60.400 111.560 -ao-bk-cm 60.400 111.560 -ap-ao-bh 73.100 94.020 -ap-ao-bk 73.100 94.020 -av-an-bq 47.300 110.470 -av-an-bs 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bt 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bv 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bt 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-bw 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bu 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bv 48.700 119.880 -bb-az-bu 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-bw 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-bx 61.500 108.780 -bf-bg-by 61.500 108.780 -bf-bg-bz 61.500 108.780 -bh-ao-bk 71.100 94.550 -bh-bj-bk 71.900 88.440 -bh-bj-bl 82.600 114.600 -bh-bj-cj 45.600 113.170 -bj-bh-cb 45.600 113.170 -bj-bh-ci 45.600 113.170 -bj-bk-ck 45.600 113.170 -bj-bk-cm 45.600 113.170 -bj-bl-cn 49.300 107.800 -bk-bj-bl 82.600 114.600 -bk-bj-cj 45.600 113.170 -bl-bj-cj 63.300 109.110 -bq-an-bs 39.000 107.580 -bx-bg-by 38.800 108.460 -bx-bg-bz 38.800 108.460 -by-bg-bz 38.800 108.460 -cb-bh-ci 38.700 109.440 -ck-bk-cm 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bp 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bh-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-bh-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bj-bk-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bj-bl-cn 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bm 1.100000 180.000 2.0 -ae-af-ad-bn 1.100000 180.000 2.0 -aa-ad-ae-bo 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bp 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bt 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -av-az-bb-bv 1.100000 180.000 2.0 -ax-bd-bc-bw 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.82001 0.09300 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 0.62100 0.01000 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/44/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/44/L1.mol2 deleted file mode 100644 index 524628b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/L1.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -L1 -46 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.393 12.350 -12.012 aa 1 L1 0.006881 - 2 C2 -6.564 11.783 -10.739 ab 1 L1 -0.227436 - 3 C3 -7.736 10.571 -13.033 ad 1 L1 -0.206028 - 4 C4 -6.995 11.757 -13.132 ae 1 L1 -0.191208 - 5 C5 -7.824 9.999 -11.759 af 1 L1 0.071083 - 6 C6 -7.258 10.606 -10.615 ah 1 L1 0.057447 - 7 C7 -7.617 9.739 -9.521 ai 1 L1 0.101997 - 8 N1 -8.271 8.717 -9.988 aj 1 L1 -0.422619 - 9 N2 -8.411 8.849 -11.301 ak 1 L1 -0.023761 - 10 C8 -7.331 9.891 -8.031 an 1 L1 0.033611 - 11 N3 -4.541 13.855 -11.365 ao 1 L1 -0.342599 - 12 C9 -5.593 13.652 -12.184 ap 1 L1 0.675954 - 13 O1 -5.923 14.481 -13.022 aq 1 L1 -0.612540 - 14 C10 -5.951 10.499 -7.731 av 1 L1 0.085233 - 15 C11 -5.867 11.767 -7.152 aw 1 L1 -0.250298 - 16 C12 -4.604 12.310 -6.913 ax 1 L1 0.058332 - 17 C13 -3.439 11.563 -7.245 ay 1 L1 0.059082 - 18 C14 -3.515 10.283 -7.814 az 1 L1 -0.199950 - 19 C15 -4.800 9.776 -8.049 bb 1 L1 -0.195091 - 20 C16 -4.088 13.540 -6.372 bc 1 L1 -0.015569 - 21 N4 -2.785 13.534 -6.377 bd 1 L1 -0.420686 - 22 N5 -2.379 12.375 -6.881 bf 1 L1 0.199030 - 23 C17 -0.949 12.112 -6.982 bg 1 L1 -0.198453 - 24 C18 -3.709 15.046 -11.225 bh 1 L1 -0.047822 - 25 C19 -3.157 14.361 -9.976 bj 1 L1 0.154197 - 26 C20 -4.168 13.242 -10.102 bk 1 L1 -0.047822 - 27 O2 -1.825 13.932 -10.059 bl 1 L1 -0.683143 - 28 H1 -6.204 12.241 -9.880 bm 1 L1 0.169839 - 29 H2 -8.204 10.128 -13.891 bn 1 L1 0.139306 - 30 H3 -6.880 12.218 -14.107 bo 1 L1 0.148117 - 31 H4 -8.901 8.145 -11.836 bp 1 L1 0.283927 - 32 H5 -8.113 10.514 -7.586 bq 1 L1 0.038399 - 33 H6 -7.430 8.929 -7.532 bs 1 L1 0.038399 - 34 H7 -6.751 12.316 -6.904 bt 1 L1 0.138507 - 35 H8 -2.638 9.714 -8.059 bu 1 L1 0.139603 - 36 H9 -4.904 8.793 -8.491 bv 1 L1 0.139017 - 37 H10 -4.644 14.381 -6.001 bw 1 L1 0.142391 - 38 H11 -0.367 12.961 -6.606 bx 1 L1 0.102486 - 39 H12 -0.686 11.944 -8.024 by 1 L1 0.102486 - 40 H13 -0.705 11.233 -6.387 bz 1 L1 0.102486 - 41 H14 -2.966 15.317 -11.974 cb 1 L1 0.092871 - 42 H15 -4.438 15.824 -11.031 ci 1 L1 0.092871 - 43 H16 -3.297 14.953 -9.065 cj 1 L1 0.054894 - 44 H17 -5.022 13.461 -9.480 ck 1 L1 0.092871 - 45 H18 -3.790 12.225 -10.050 cm 1 L1 0.092871 - 46 H19 -1.750 13.425 -10.874 cn 1 L1 0.470837 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 28 1 - 6 3 4 2 - 7 3 5 1 - 8 3 29 1 - 9 4 30 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 31 1 - 17 10 14 1 - 18 10 32 1 - 19 10 33 1 - 20 11 12 1 - 21 11 24 1 - 22 11 26 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 34 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 35 1 - 34 19 36 1 - 35 20 21 2 - 36 20 37 1 - 37 21 22 1 - 38 22 23 1 - 39 23 38 1 - 40 23 39 1 - 41 23 40 1 - 42 24 25 1 - 43 24 41 1 - 44 24 42 1 - 45 25 26 1 - 46 25 27 1 - 47 25 43 1 - 48 26 44 1 - 49 26 45 1 - 50 27 46 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/44/leaprc_header b/atm/cdk8/002_ffengine/forcefield/44/leaprc_header deleted file mode 100644 index b03ce4c..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/leaprc_header +++ /dev/null @@ -1,49 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp2" } - { "bf" "N" "sp3" } - { "bg" "C" "sp3" } - { "bh" "C" "sp3" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "O" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/44/ligand.ac b/atm/cdk8/002_ffengine/forcefield/44/ligand.ac deleted file mode 100644 index 50b33ed..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/ligand.ac +++ /dev/null @@ -1,98 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C20 N5 O2 -ATOM 1 C1 MOL 1 -6.393 12.350 -12.012 0.000000 ca -ATOM 2 C2 MOL 1 -6.564 11.783 -10.739 0.000000 ca -ATOM 3 C3 MOL 1 -7.736 10.571 -13.033 0.000000 ca -ATOM 4 C4 MOL 1 -6.995 11.757 -13.132 0.000000 ca -ATOM 5 C5 MOL 1 -7.824 9.999 -11.759 0.000000 ca -ATOM 6 C6 MOL 1 -7.258 10.606 -10.615 0.000000 ca -ATOM 7 C7 MOL 1 -7.617 9.739 -9.521 0.000000 cc -ATOM 8 N1 MOL 1 -8.271 8.717 -9.988 0.000000 nd -ATOM 9 N2 MOL 1 -8.411 8.849 -11.301 0.000000 na -ATOM 10 C8 MOL 1 -7.331 9.891 -8.031 0.000000 c3 -ATOM 11 N3 MOL 1 -4.541 13.855 -11.365 0.000000 nj -ATOM 12 C9 MOL 1 -5.593 13.652 -12.184 0.000000 c -ATOM 13 O1 MOL 1 -5.923 14.481 -13.022 0.000000 o -ATOM 14 C10 MOL 1 -5.951 10.499 -7.731 0.000000 ca -ATOM 15 C11 MOL 1 -5.867 11.767 -7.152 0.000000 ca -ATOM 16 C12 MOL 1 -4.604 12.310 -6.913 0.000000 ca -ATOM 17 C13 MOL 1 -3.439 11.563 -7.245 0.000000 ca -ATOM 18 C14 MOL 1 -3.515 10.283 -7.814 0.000000 ca -ATOM 19 C15 MOL 1 -4.800 9.776 -8.049 0.000000 ca -ATOM 20 C16 MOL 1 -4.088 13.540 -6.372 0.000000 cc -ATOM 21 N4 MOL 1 -2.785 13.534 -6.377 0.000000 nd -ATOM 22 N5 MOL 1 -2.379 12.375 -6.881 0.000000 na -ATOM 23 C17 MOL 1 -0.949 12.112 -6.982 0.000000 c3 -ATOM 24 C18 MOL 1 -3.709 15.046 -11.225 0.000000 cy -ATOM 25 C19 MOL 1 -3.157 14.361 -9.976 0.000000 cy -ATOM 26 C20 MOL 1 -4.168 13.242 -10.102 0.000000 cy -ATOM 27 O2 MOL 1 -1.825 13.932 -10.059 0.000000 oh -ATOM 28 H1 MOL 1 -6.204 12.241 -9.880 0.000000 ha -ATOM 29 H2 MOL 1 -8.204 10.128 -13.891 0.000000 ha -ATOM 30 H3 MOL 1 -6.880 12.218 -14.107 0.000000 ha -ATOM 31 H4 MOL 1 -8.901 8.145 -11.836 0.000000 hn -ATOM 32 H5 MOL 1 -8.113 10.514 -7.586 0.000000 hc -ATOM 33 H6 MOL 1 -7.430 8.929 -7.532 0.000000 hc -ATOM 34 H7 MOL 1 -6.751 12.316 -6.904 0.000000 ha -ATOM 35 H8 MOL 1 -2.638 9.714 -8.059 0.000000 ha -ATOM 36 H9 MOL 1 -4.904 8.793 -8.491 0.000000 ha -ATOM 37 H10 MOL 1 -4.644 14.381 -6.001 0.000000 h4 -ATOM 38 H11 MOL 1 -0.367 12.961 -6.606 0.000000 h1 -ATOM 39 H12 MOL 1 -0.686 11.944 -8.024 0.000000 h1 -ATOM 40 H13 MOL 1 -0.705 11.233 -6.387 0.000000 h1 -ATOM 41 H14 MOL 1 -2.966 15.317 -11.974 0.000000 h1 -ATOM 42 H15 MOL 1 -4.438 15.824 -11.031 0.000000 h1 -ATOM 43 H16 MOL 1 -3.297 14.953 -9.065 0.000000 h1 -ATOM 44 H17 MOL 1 -5.022 13.461 -9.480 0.000000 h1 -ATOM 45 H18 MOL 1 -3.790 12.225 -10.050 0.000000 h1 -ATOM 46 H19 MOL 1 -1.750 13.425 -10.874 0.000000 ho -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 28 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 29 1 C3 H2 -BOND 9 4 30 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 31 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 32 1 C8 H5 -BOND 19 10 33 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 24 1 N3 C18 -BOND 22 11 26 1 N3 C20 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 34 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 20 1 C12 C16 -BOND 30 17 18 8 C13 C14 -BOND 31 17 22 1 C13 N5 -BOND 32 18 19 7 C14 C15 -BOND 33 18 35 1 C14 H8 -BOND 34 19 36 1 C15 H9 -BOND 35 20 21 2 C16 N4 -BOND 36 20 37 1 C16 H10 -BOND 37 21 22 1 N4 N5 -BOND 38 22 23 1 N5 C17 -BOND 39 23 38 1 C17 H11 -BOND 40 23 39 1 C17 H12 -BOND 41 23 40 1 C17 H13 -BOND 42 24 25 1 C18 C19 -BOND 43 24 41 1 C18 H14 -BOND 44 24 42 1 C18 H15 -BOND 45 25 26 1 C19 C20 -BOND 46 25 27 1 C19 O2 -BOND 47 25 43 1 C19 H16 -BOND 48 26 44 1 C20 H17 -BOND 49 26 45 1 C20 H18 -BOND 50 27 46 1 O2 H19 diff --git a/atm/cdk8/002_ffengine/forcefield/44/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/44/ligand.stxff deleted file mode 100644 index 857b573..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/ligand.stxff +++ /dev/null @@ -1,148 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nj LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cy LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c nj harmonic 1.401 328.20 gaff nan nan -bondterm cy nj harmonic 1.475 251.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm cy cy harmonic 1.558 217.20 gaff nan nan -bondterm cy h1 harmonic 1.095 379.30 gaff nan nan -bondterm cy oh harmonic 1.412 305.70 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c nj harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm nj c o harmonic 133.060 108.300 gaff nan nan -angleterm cy cy nj harmonic 88.640 92.300 gaff nan nan -angleterm h1 cy nj harmonic 111.560 60.400 gaff nan nan -angleterm c nj cy harmonic 94.020 73.100 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm c3 na ca harmonic 124.360 64.200 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm cy nj cy harmonic 94.550 71.100 gaff nan nan -angleterm cy cy cy harmonic 88.440 71.900 gaff nan nan -angleterm cy cy oh harmonic 114.600 82.600 gaff nan nan -angleterm cy cy h1 harmonic 113.170 45.600 gaff nan nan -angleterm cy oh ho harmonic 107.800 49.300 gaff nan nan -angleterm h1 cy oh harmonic 109.110 63.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm h1 cy h1 harmonic 109.440 38.700 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nj c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm nj cy cy oh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na c3 amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cy cy oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy cy oh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy oh ho amber 0.0000 0.0000 0.1130 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c cy nj cy amber 1.1 gaff nan nan -improperterm ca nj c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm c3 ca na nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/44/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/44/vacuum.frcmod deleted file mode 100644 index 46173e4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/vacuum.frcmod +++ /dev/null @@ -1,390 +0,0 @@ -Force Field parameters of ZGPVOHOOXZLRKY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 15.999 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bm 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bn 395.700 1.086 -ae-bo 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bp 535.100 1.010 -an-av 250.300 1.516 -an-bq 375.900 1.097 -an-bs 375.900 1.097 -ao-ap 328.200 1.401 -ao-bh 251.900 1.475 -ao-bk 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bt 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bu 395.700 1.086 -bb-bv 395.700 1.086 -bc-bd 450.700 1.317 -bc-bw 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-bx 375.900 1.097 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bh-bj 217.200 1.558 -bh-cb 379.300 1.095 -bh-ci 379.300 1.095 -bj-bk 217.200 1.558 -bj-bl 305.700 1.412 -bj-cj 379.300 1.095 -bk-ck 379.300 1.095 -bk-cm 379.300 1.095 -bl-cn 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bm 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bo 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bo 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bn 48.700 119.880 -af-ad-bn 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bp 47.000 125.540 -ah-ab-bm 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bq 47.700 110.490 -ai-an-bs 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bp 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bh-bj 92.300 88.640 -ao-bh-cb 60.400 111.560 -ao-bh-ci 60.400 111.560 -ao-bk-bj 92.300 88.640 -ao-bk-ck 60.400 111.560 -ao-bk-cm 60.400 111.560 -ap-ao-bh 73.100 94.020 -ap-ao-bk 73.100 94.020 -av-an-bq 47.300 110.470 -av-an-bs 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bt 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bv 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bt 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-bw 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bu 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bv 48.700 119.880 -bb-az-bu 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-bw 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-bx 61.500 108.780 -bf-bg-by 61.500 108.780 -bf-bg-bz 61.500 108.780 -bh-ao-bk 71.100 94.550 -bh-bj-bk 71.900 88.440 -bh-bj-bl 82.600 114.600 -bh-bj-cj 45.600 113.170 -bj-bh-cb 45.600 113.170 -bj-bh-ci 45.600 113.170 -bj-bk-ck 45.600 113.170 -bj-bk-cm 45.600 113.170 -bj-bl-cn 49.300 107.800 -bk-bj-bl 82.600 114.600 -bk-bj-cj 45.600 113.170 -bl-bj-cj 63.300 109.110 -bq-an-bs 39.000 107.580 -bx-bg-by 38.800 108.460 -bx-bg-bz 38.800 108.460 -by-bg-bz 38.800 108.460 -cb-bh-ci 38.700 109.440 -ck-bk-cm 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bp 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bh-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-bh-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bj-bk-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bj-bl-cn 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bm 1.100000 180.000 2.0 -ae-af-ad-bn 1.100000 180.000 2.0 -aa-ad-ae-bo 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bp 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bt 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -av-az-bb-bv 1.100000 180.000 2.0 -ax-bd-bc-bw 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.82001 0.09300 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 0.62100 0.01000 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/44/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/44/vacuum.mol2 deleted file mode 100644 index f974bf8..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/vacuum.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -LIG -46 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.393 12.350 -12.012 aa 1 LIG 0.006881 - 2 C2 -6.564 11.783 -10.739 ab 1 LIG -0.227436 - 3 C3 -7.736 10.571 -13.033 ad 1 LIG -0.206028 - 4 C4 -6.995 11.757 -13.132 ae 1 LIG -0.191208 - 5 C5 -7.824 9.999 -11.759 af 1 LIG 0.071083 - 6 C6 -7.258 10.606 -10.615 ah 1 LIG 0.057447 - 7 C7 -7.617 9.739 -9.521 ai 1 LIG 0.101997 - 8 N1 -8.271 8.717 -9.988 aj 1 LIG -0.422619 - 9 N2 -8.411 8.849 -11.301 ak 1 LIG -0.023761 - 10 C8 -7.331 9.891 -8.031 an 1 LIG 0.033611 - 11 N3 -4.541 13.855 -11.365 ao 1 LIG -0.342599 - 12 C9 -5.593 13.652 -12.184 ap 1 LIG 0.675954 - 13 O1 -5.923 14.481 -13.022 aq 1 LIG -0.612540 - 14 C10 -5.951 10.499 -7.731 av 1 LIG 0.085233 - 15 C11 -5.867 11.767 -7.152 aw 1 LIG -0.250298 - 16 C12 -4.604 12.310 -6.913 ax 1 LIG 0.058332 - 17 C13 -3.439 11.563 -7.245 ay 1 LIG 0.059082 - 18 C14 -3.515 10.283 -7.814 az 1 LIG -0.199950 - 19 C15 -4.800 9.776 -8.049 bb 1 LIG -0.195091 - 20 C16 -4.088 13.540 -6.372 bc 1 LIG -0.015569 - 21 N4 -2.785 13.534 -6.377 bd 1 LIG -0.420686 - 22 N5 -2.379 12.375 -6.881 bf 1 LIG 0.199030 - 23 C17 -0.949 12.112 -6.982 bg 1 LIG -0.198453 - 24 C18 -3.709 15.046 -11.225 bh 1 LIG -0.047822 - 25 C19 -3.157 14.361 -9.976 bj 1 LIG 0.154197 - 26 C20 -4.168 13.242 -10.102 bk 1 LIG -0.047822 - 27 O2 -1.825 13.932 -10.059 bl 1 LIG -0.683143 - 28 H1 -6.204 12.241 -9.880 bm 1 LIG 0.169839 - 29 H2 -8.204 10.128 -13.891 bn 1 LIG 0.139306 - 30 H3 -6.880 12.218 -14.107 bo 1 LIG 0.148117 - 31 H4 -8.901 8.145 -11.836 bp 1 LIG 0.283927 - 32 H5 -8.113 10.514 -7.586 bq 1 LIG 0.038399 - 33 H6 -7.430 8.929 -7.532 bs 1 LIG 0.038399 - 34 H7 -6.751 12.316 -6.904 bt 1 LIG 0.138507 - 35 H8 -2.638 9.714 -8.059 bu 1 LIG 0.139603 - 36 H9 -4.904 8.793 -8.491 bv 1 LIG 0.139017 - 37 H10 -4.644 14.381 -6.001 bw 1 LIG 0.142391 - 38 H11 -0.367 12.961 -6.606 bx 1 LIG 0.102486 - 39 H12 -0.686 11.944 -8.024 by 1 LIG 0.102486 - 40 H13 -0.705 11.233 -6.387 bz 1 LIG 0.102486 - 41 H14 -2.966 15.317 -11.974 cb 1 LIG 0.092871 - 42 H15 -4.438 15.824 -11.031 ci 1 LIG 0.092871 - 43 H16 -3.297 14.953 -9.065 cj 1 LIG 0.054894 - 44 H17 -5.022 13.461 -9.480 ck 1 LIG 0.092871 - 45 H18 -3.790 12.225 -10.050 cm 1 LIG 0.092871 - 46 H19 -1.750 13.425 -10.874 cn 1 LIG 0.470837 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 28 1 - 6 3 4 2 - 7 3 5 1 - 8 3 29 1 - 9 4 30 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 31 1 - 17 10 14 1 - 18 10 32 1 - 19 10 33 1 - 20 11 12 1 - 21 11 24 1 - 22 11 26 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 34 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 35 1 - 34 19 36 1 - 35 20 21 2 - 36 20 37 1 - 37 21 22 1 - 38 22 23 1 - 39 23 38 1 - 40 23 39 1 - 41 23 40 1 - 42 24 25 1 - 43 24 41 1 - 44 24 42 1 - 45 25 26 1 - 46 25 27 1 - 47 25 43 1 - 48 26 44 1 - 49 26 45 1 - 50 27 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/44/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/44/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/44/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/44/vacuum_gaff.frcmod deleted file mode 100644 index 46173e4..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/vacuum_gaff.frcmod +++ /dev/null @@ -1,390 +0,0 @@ -Force Field parameters of ZGPVOHOOXZLRKY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 15.999 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bm 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bn 395.700 1.086 -ae-bo 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bp 535.100 1.010 -an-av 250.300 1.516 -an-bq 375.900 1.097 -an-bs 375.900 1.097 -ao-ap 328.200 1.401 -ao-bh 251.900 1.475 -ao-bk 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bt 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bu 395.700 1.086 -bb-bv 395.700 1.086 -bc-bd 450.700 1.317 -bc-bw 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-bx 375.900 1.097 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bh-bj 217.200 1.558 -bh-cb 379.300 1.095 -bh-ci 379.300 1.095 -bj-bk 217.200 1.558 -bj-bl 305.700 1.412 -bj-cj 379.300 1.095 -bk-ck 379.300 1.095 -bk-cm 379.300 1.095 -bl-cn 563.500 0.973 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bm 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bo 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bo 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bn 48.700 119.880 -af-ad-bn 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bp 47.000 125.540 -ah-ab-bm 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bq 47.700 110.490 -ai-an-bs 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bp 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bh-bj 92.300 88.640 -ao-bh-cb 60.400 111.560 -ao-bh-ci 60.400 111.560 -ao-bk-bj 92.300 88.640 -ao-bk-ck 60.400 111.560 -ao-bk-cm 60.400 111.560 -ap-ao-bh 73.100 94.020 -ap-ao-bk 73.100 94.020 -av-an-bq 47.300 110.470 -av-an-bs 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bt 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bv 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bt 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-bw 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bu 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bv 48.700 119.880 -bb-az-bu 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-bw 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-bx 61.500 108.780 -bf-bg-by 61.500 108.780 -bf-bg-bz 61.500 108.780 -bh-ao-bk 71.100 94.550 -bh-bj-bk 71.900 88.440 -bh-bj-bl 82.600 114.600 -bh-bj-cj 45.600 113.170 -bj-bh-cb 45.600 113.170 -bj-bh-ci 45.600 113.170 -bj-bk-ck 45.600 113.170 -bj-bk-cm 45.600 113.170 -bj-bl-cn 49.300 107.800 -bk-bj-bl 82.600 114.600 -bk-bj-cj 45.600 113.170 -bl-bj-cj 63.300 109.110 -bq-an-bs 39.000 107.580 -bx-bg-by 38.800 108.460 -bx-bg-bz 38.800 108.460 -by-bg-bz 38.800 108.460 -cb-bh-ci 38.700 109.440 -ck-bk-cm 38.700 109.440 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bp 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bh-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-bh-bj-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bj-bk-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bj-bl-cn 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bm 1.100000 180.000 2.0 -ae-af-ad-bn 1.100000 180.000 2.0 -aa-ad-ae-bo 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bp 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bt 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -av-az-bb-bv 1.100000 180.000 2.0 -ax-bd-bc-bw 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.82001 0.09300 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 0.62100 0.01000 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 0.30189 0.00470 - diff --git a/atm/cdk8/002_ffengine/forcefield/44/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/44/vacuum_stxat.mol2 deleted file mode 100644 index 8ca8b63..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/vacuum_stxat.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -LIG -46 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.393 12.350 -12.012 ca 1 LIG 0.006881 - 2 C2 -6.564 11.783 -10.739 ca 1 LIG -0.227436 - 3 C3 -7.736 10.571 -13.033 ca 1 LIG -0.206028 - 4 C4 -6.995 11.757 -13.132 ca 1 LIG -0.191208 - 5 C5 -7.824 9.999 -11.759 ca 1 LIG 0.071083 - 6 C6 -7.258 10.606 -10.615 ca 1 LIG 0.057447 - 7 C7 -7.617 9.739 -9.521 cc 1 LIG 0.101997 - 8 N1 -8.271 8.717 -9.988 nd 1 LIG -0.422619 - 9 N2 -8.411 8.849 -11.301 na 1 LIG -0.023761 - 10 C8 -7.331 9.891 -8.031 c3 1 LIG 0.033611 - 11 N3 -4.541 13.855 -11.365 nj 1 LIG -0.342599 - 12 C9 -5.593 13.652 -12.184 c 1 LIG 0.675954 - 13 O1 -5.923 14.481 -13.022 o 1 LIG -0.612540 - 14 C10 -5.951 10.499 -7.731 ca 1 LIG 0.085233 - 15 C11 -5.867 11.767 -7.152 ca 1 LIG -0.250298 - 16 C12 -4.604 12.310 -6.913 ca 1 LIG 0.058332 - 17 C13 -3.439 11.563 -7.245 ca 1 LIG 0.059082 - 18 C14 -3.515 10.283 -7.814 ca 1 LIG -0.199950 - 19 C15 -4.800 9.776 -8.049 ca 1 LIG -0.195091 - 20 C16 -4.088 13.540 -6.372 cc 1 LIG -0.015569 - 21 N4 -2.785 13.534 -6.377 nd 1 LIG -0.420686 - 22 N5 -2.379 12.375 -6.881 na 1 LIG 0.199030 - 23 C17 -0.949 12.112 -6.982 c3 1 LIG -0.198453 - 24 C18 -3.709 15.046 -11.225 cy 1 LIG -0.047822 - 25 C19 -3.157 14.361 -9.976 cy 1 LIG 0.154197 - 26 C20 -4.168 13.242 -10.102 cy 1 LIG -0.047822 - 27 O2 -1.825 13.932 -10.059 oh 1 LIG -0.683143 - 28 H1 -6.204 12.241 -9.880 ha 1 LIG 0.169839 - 29 H2 -8.204 10.128 -13.891 ha 1 LIG 0.139306 - 30 H3 -6.880 12.218 -14.107 ha 1 LIG 0.148117 - 31 H4 -8.901 8.145 -11.836 hn 1 LIG 0.283927 - 32 H5 -8.113 10.514 -7.586 hc 1 LIG 0.038399 - 33 H6 -7.430 8.929 -7.532 hc 1 LIG 0.038399 - 34 H7 -6.751 12.316 -6.904 ha 1 LIG 0.138507 - 35 H8 -2.638 9.714 -8.059 ha 1 LIG 0.139603 - 36 H9 -4.904 8.793 -8.491 ha 1 LIG 0.139017 - 37 H10 -4.644 14.381 -6.001 h4 1 LIG 0.142391 - 38 H11 -0.367 12.961 -6.606 h1 1 LIG 0.102486 - 39 H12 -0.686 11.944 -8.024 h1 1 LIG 0.102486 - 40 H13 -0.705 11.233 -6.387 h1 1 LIG 0.102486 - 41 H14 -2.966 15.317 -11.974 h1 1 LIG 0.092871 - 42 H15 -4.438 15.824 -11.031 h1 1 LIG 0.092871 - 43 H16 -3.297 14.953 -9.065 h1 1 LIG 0.054894 - 44 H17 -5.022 13.461 -9.480 h1 1 LIG 0.092871 - 45 H18 -3.790 12.225 -10.050 h1 1 LIG 0.092871 - 46 H19 -1.750 13.425 -10.874 ho 1 LIG 0.470837 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 28 1 - 6 3 4 2 - 7 3 5 1 - 8 3 29 1 - 9 4 30 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 31 1 - 17 10 14 1 - 18 10 32 1 - 19 10 33 1 - 20 11 12 1 - 21 11 24 1 - 22 11 26 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 34 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 35 1 - 34 19 36 1 - 35 20 21 2 - 36 20 37 1 - 37 21 22 1 - 38 22 23 1 - 39 23 38 1 - 40 23 39 1 - 41 23 40 1 - 42 24 25 1 - 43 24 41 1 - 44 24 42 1 - 45 25 26 1 - 46 25 27 1 - 47 25 43 1 - 48 26 44 1 - 49 26 45 1 - 50 27 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/44/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/44/vacuum_sybyl.mol2 deleted file mode 100644 index dab2b1b..0000000 --- a/atm/cdk8/002_ffengine/forcefield/44/vacuum_sybyl.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -LIG -46 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.393 12.350 -12.012 C.aa 1 LIG 0.006881 - 2 C2 -6.564 11.783 -10.739 C.ab 1 LIG -0.227436 - 3 C3 -7.736 10.571 -13.033 C.ad 1 LIG -0.206028 - 4 C4 -6.995 11.757 -13.132 C.ae 1 LIG -0.191208 - 5 C5 -7.824 9.999 -11.759 C.af 1 LIG 0.071083 - 6 C6 -7.258 10.606 -10.615 C.ah 1 LIG 0.057447 - 7 C7 -7.617 9.739 -9.521 C.ai 1 LIG 0.101997 - 8 N1 -8.271 8.717 -9.988 N.aj 1 LIG -0.422619 - 9 N2 -8.411 8.849 -11.301 N.ak 1 LIG -0.023761 - 10 C8 -7.331 9.891 -8.031 C.an 1 LIG 0.033611 - 11 N3 -4.541 13.855 -11.365 N.ao 1 LIG -0.342599 - 12 C9 -5.593 13.652 -12.184 C.ap 1 LIG 0.675954 - 13 O1 -5.923 14.481 -13.022 O.aq 1 LIG -0.612540 - 14 C10 -5.951 10.499 -7.731 C.av 1 LIG 0.085233 - 15 C11 -5.867 11.767 -7.152 C.aw 1 LIG -0.250298 - 16 C12 -4.604 12.310 -6.913 C.ax 1 LIG 0.058332 - 17 C13 -3.439 11.563 -7.245 C.ay 1 LIG 0.059082 - 18 C14 -3.515 10.283 -7.814 C.az 1 LIG -0.199950 - 19 C15 -4.800 9.776 -8.049 C.bb 1 LIG -0.195091 - 20 C16 -4.088 13.540 -6.372 C.bc 1 LIG -0.015569 - 21 N4 -2.785 13.534 -6.377 N.bd 1 LIG -0.420686 - 22 N5 -2.379 12.375 -6.881 N.bf 1 LIG 0.199030 - 23 C17 -0.949 12.112 -6.982 C.bg 1 LIG -0.198453 - 24 C18 -3.709 15.046 -11.225 C.bh 1 LIG -0.047822 - 25 C19 -3.157 14.361 -9.976 C.bj 1 LIG 0.154197 - 26 C20 -4.168 13.242 -10.102 C.bk 1 LIG -0.047822 - 27 O2 -1.825 13.932 -10.059 O.bl 1 LIG -0.683143 - 28 H1 -6.204 12.241 -9.880 H.bm 1 LIG 0.169839 - 29 H2 -8.204 10.128 -13.891 H.bn 1 LIG 0.139306 - 30 H3 -6.880 12.218 -14.107 H.bo 1 LIG 0.148117 - 31 H4 -8.901 8.145 -11.836 H.bp 1 LIG 0.283927 - 32 H5 -8.113 10.514 -7.586 H.bq 1 LIG 0.038399 - 33 H6 -7.430 8.929 -7.532 H.bs 1 LIG 0.038399 - 34 H7 -6.751 12.316 -6.904 H.bt 1 LIG 0.138507 - 35 H8 -2.638 9.714 -8.059 H.bu 1 LIG 0.139603 - 36 H9 -4.904 8.793 -8.491 H.bv 1 LIG 0.139017 - 37 H10 -4.644 14.381 -6.001 H.bw 1 LIG 0.142391 - 38 H11 -0.367 12.961 -6.606 H.bx 1 LIG 0.102486 - 39 H12 -0.686 11.944 -8.024 H.by 1 LIG 0.102486 - 40 H13 -0.705 11.233 -6.387 H.bz 1 LIG 0.102486 - 41 H14 -2.966 15.317 -11.974 H.cb 1 LIG 0.092871 - 42 H15 -4.438 15.824 -11.031 H.ci 1 LIG 0.092871 - 43 H16 -3.297 14.953 -9.065 H.cj 1 LIG 0.054894 - 44 H17 -5.022 13.461 -9.480 H.ck 1 LIG 0.092871 - 45 H18 -3.790 12.225 -10.050 H.cm 1 LIG 0.092871 - 46 H19 -1.750 13.425 -10.874 H.cn 1 LIG 0.470837 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 28 1 - 6 3 4 2 - 7 3 5 1 - 8 3 29 1 - 9 4 30 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 31 1 - 17 10 14 1 - 18 10 32 1 - 19 10 33 1 - 20 11 12 1 - 21 11 24 1 - 22 11 26 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 34 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 35 1 - 34 19 36 1 - 35 20 21 2 - 36 20 37 1 - 37 21 22 1 - 38 22 23 1 - 39 23 38 1 - 40 23 39 1 - 41 23 40 1 - 42 24 25 1 - 43 24 41 1 - 44 24 42 1 - 45 25 26 1 - 46 25 27 1 - 47 25 43 1 - 48 26 44 1 - 49 26 45 1 - 50 27 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/45/L1.frcmod b/atm/cdk8/002_ffengine/forcefield/45/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/45/L1.mol2 b/atm/cdk8/002_ffengine/forcefield/45/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cdk8/002_ffengine/forcefield/45/L2.frcmod b/atm/cdk8/002_ffengine/forcefield/45/L2.frcmod deleted file mode 100644 index 89e1d2f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/L2.frcmod +++ /dev/null @@ -1,410 +0,0 @@ -Force Field parameters of WWSYRAJTUUAHEC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 15.999 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 328.200 1.401 -ao-bh 251.900 1.475 -ao-bk 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bu 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 450.700 1.317 -bc-bx 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bh-bj 217.200 1.558 -bh-ci 379.300 1.095 -bh-cj 379.300 1.095 -bj-bk 217.200 1.558 -bj-bl 294.800 1.422 -bj-ck 379.300 1.095 -bk-cm 379.300 1.095 -bk-cn 379.300 1.095 -bl-bm 284.800 1.432 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 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af 1 L2 0.070935 - 6 C6 -7.285 10.599 -10.625 ah 1 L2 0.057058 - 7 C7 -7.628 9.731 -9.532 ai 1 L2 0.102154 - 8 N1 -8.283 8.708 -9.997 aj 1 L2 -0.422570 - 9 N2 -8.421 8.837 -11.312 ak 1 L2 -0.024405 - 10 C8 -7.330 9.886 -8.041 an 1 L2 0.034018 - 11 N3 -4.602 13.837 -11.311 ao 1 L2 -0.343478 - 12 C9 -5.623 13.642 -12.180 ap 1 L2 0.675734 - 13 O1 -5.907 14.452 -13.059 aq 1 L2 -0.609071 - 14 C10 -5.947 10.490 -7.730 av 1 L2 0.086252 - 15 C11 -5.863 11.742 -7.120 aw 1 L2 -0.249502 - 16 C12 -4.590 12.256 -6.833 ax 1 L2 0.060262 - 17 C13 -3.430 11.530 -7.212 ay 1 L2 0.057130 - 18 C14 -3.505 10.273 -7.816 az 1 L2 -0.203714 - 19 C15 -4.795 9.770 -8.054 bb 1 L2 -0.195932 - 20 C16 -4.064 13.435 -6.198 bc 1 L2 -0.012981 - 21 N4 -2.766 13.454 -6.261 bd 1 L2 -0.419288 - 22 N5 -2.367 12.334 -6.839 bf 1 L2 0.196827 - 23 C17 -0.944 12.094 -6.988 bg 1 L2 -0.197398 - 24 C18 -4.034 13.000 -10.240 bh 1 L2 -0.045758 - 25 C19 -3.155 14.193 -9.945 bj 1 L2 0.126652 - 26 C20 -3.807 15.044 -11.042 bk 1 L2 -0.045758 - 27 O2 -3.425 14.744 -8.671 bl 1 L2 -0.411951 - 28 C21 -4.801 14.994 -8.340 bm 1 L2 0.067182 - 29 H1 -6.275 12.251 -9.881 bn 1 L2 0.169669 - 30 H2 -8.195 10.112 -13.912 bo 1 L2 0.139155 - 31 H3 -6.880 12.219 -14.108 bp 1 L2 0.148312 - 32 H4 -8.915 8.135 -11.844 bq 1 L2 0.283579 - 33 H5 -8.102 10.517 -7.591 bs 1 L2 0.037446 - 34 H6 -7.424 8.930 -7.527 bt 1 L2 0.037446 - 35 H7 -6.752 12.296 -6.871 bu 1 L2 0.138804 - 36 H8 -2.623 9.710 -8.074 bv 1 L2 0.134382 - 37 H9 -4.902 8.796 -8.503 bw 1 L2 0.142934 - 38 H10 -4.612 14.255 -5.770 bx 1 L2 0.147135 - 39 H11 -0.370 12.949 -6.613 by 1 L2 0.100962 - 40 H12 -0.688 11.937 -8.035 bz 1 L2 0.100962 - 41 H13 -0.693 11.221 -6.392 cb 1 L2 0.100962 - 42 H14 -4.768 12.951 -9.511 ci 1 L2 0.093044 - 43 H15 -3.588 12.019 -10.423 cj 1 L2 0.093044 - 44 H16 -2.091 13.988 -10.014 ck 1 L2 0.056805 - 45 H17 -3.116 15.476 -11.755 cm 1 L2 0.093044 - 46 H18 -4.586 15.724 -10.722 cn 1 L2 0.093044 - 47 H19 -4.765 15.445 -7.380 ct 1 L2 0.050984 - 48 H20 -5.437 14.124 -8.229 cw 1 L2 0.050984 - 49 H21 -5.333 15.692 -8.942 da 1 L2 0.050984 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 24 1 - 22 11 26 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 35 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 38 1 - 37 21 22 1 - 38 22 23 1 - 39 23 39 1 - 40 23 40 1 - 41 23 41 1 - 42 24 25 1 - 43 24 42 1 - 44 24 43 1 - 45 25 26 1 - 46 25 27 1 - 47 25 44 1 - 48 26 45 1 - 49 26 46 1 - 50 27 28 1 - 51 28 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/45/leaprc_header b/atm/cdk8/002_ffengine/forcefield/45/leaprc_header deleted file mode 100644 index 08cdfa3..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/leaprc_header +++ /dev/null @@ -1,52 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp3" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "O" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp2" } - { "bf" "N" "sp3" } - { "bg" "C" "sp3" } - { "bh" "C" "sp3" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "O" "sp3" } - { "bm" "C" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } -} - diff --git a/atm/cdk8/002_ffengine/forcefield/45/ligand.ac b/atm/cdk8/002_ffengine/forcefield/45/ligand.ac deleted file mode 100644 index 17f1f38..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/ligand.ac +++ /dev/null @@ -1,104 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C21 N5 O2 -ATOM 1 C1 MOL 1 -6.428 12.345 -12.018 0.000000 ca -ATOM 2 C2 MOL 1 -6.611 11.783 -10.743 0.000000 ca -ATOM 3 C3 MOL 1 -7.740 10.559 -13.048 0.000000 ca -ATOM 4 C4 MOL 1 -7.007 11.753 -13.139 0.000000 ca -ATOM 5 C5 MOL 1 -7.836 9.987 -11.770 0.000000 ca -ATOM 6 C6 MOL 1 -7.285 10.599 -10.625 0.000000 ca -ATOM 7 C7 MOL 1 -7.628 9.731 -9.532 0.000000 cc -ATOM 8 N1 MOL 1 -8.283 8.708 -9.997 0.000000 nd -ATOM 9 N2 MOL 1 -8.421 8.837 -11.312 0.000000 na -ATOM 10 C8 MOL 1 -7.330 9.886 -8.041 0.000000 c3 -ATOM 11 N3 MOL 1 -4.602 13.837 -11.311 0.000000 nj -ATOM 12 C9 MOL 1 -5.623 13.642 -12.180 0.000000 c -ATOM 13 O1 MOL 1 -5.907 14.452 -13.059 0.000000 o -ATOM 14 C10 MOL 1 -5.947 10.490 -7.730 0.000000 ca -ATOM 15 C11 MOL 1 -5.863 11.742 -7.120 0.000000 ca -ATOM 16 C12 MOL 1 -4.590 12.256 -6.833 0.000000 ca -ATOM 17 C13 MOL 1 -3.430 11.530 -7.212 0.000000 ca -ATOM 18 C14 MOL 1 -3.505 10.273 -7.816 0.000000 ca -ATOM 19 C15 MOL 1 -4.795 9.770 -8.054 0.000000 ca -ATOM 20 C16 MOL 1 -4.064 13.435 -6.198 0.000000 cc -ATOM 21 N4 MOL 1 -2.766 13.454 -6.261 0.000000 nd -ATOM 22 N5 MOL 1 -2.367 12.334 -6.839 0.000000 na -ATOM 23 C17 MOL 1 -0.944 12.094 -6.988 0.000000 c3 -ATOM 24 C18 MOL 1 -4.034 13.000 -10.240 0.000000 cy -ATOM 25 C19 MOL 1 -3.155 14.193 -9.945 0.000000 cy -ATOM 26 C20 MOL 1 -3.807 15.044 -11.042 0.000000 cy -ATOM 27 O2 MOL 1 -3.425 14.744 -8.671 0.000000 os -ATOM 28 C21 MOL 1 -4.801 14.994 -8.340 0.000000 c3 -ATOM 29 H1 MOL 1 -6.275 12.251 -9.881 0.000000 ha -ATOM 30 H2 MOL 1 -8.195 10.112 -13.912 0.000000 ha -ATOM 31 H3 MOL 1 -6.880 12.219 -14.108 0.000000 ha -ATOM 32 H4 MOL 1 -8.915 8.135 -11.844 0.000000 hn -ATOM 33 H5 MOL 1 -8.102 10.517 -7.591 0.000000 hc -ATOM 34 H6 MOL 1 -7.424 8.930 -7.527 0.000000 hc -ATOM 35 H7 MOL 1 -6.752 12.296 -6.871 0.000000 ha -ATOM 36 H8 MOL 1 -2.623 9.710 -8.074 0.000000 ha -ATOM 37 H9 MOL 1 -4.902 8.796 -8.503 0.000000 ha -ATOM 38 H10 MOL 1 -4.612 14.255 -5.770 0.000000 h4 -ATOM 39 H11 MOL 1 -0.370 12.949 -6.613 0.000000 h1 -ATOM 40 H12 MOL 1 -0.688 11.937 -8.035 0.000000 h1 -ATOM 41 H13 MOL 1 -0.693 11.221 -6.392 0.000000 h1 -ATOM 42 H14 MOL 1 -4.768 12.951 -9.511 0.000000 h1 -ATOM 43 H15 MOL 1 -3.588 12.019 -10.423 0.000000 h1 -ATOM 44 H16 MOL 1 -2.091 13.988 -10.014 0.000000 h1 -ATOM 45 H17 MOL 1 -3.116 15.476 -11.755 0.000000 h1 -ATOM 46 H18 MOL 1 -4.586 15.724 -10.722 0.000000 h1 -ATOM 47 H19 MOL 1 -4.765 15.445 -7.380 0.000000 h1 -ATOM 48 H20 MOL 1 -5.437 14.124 -8.229 0.000000 h1 -ATOM 49 H21 MOL 1 -5.333 15.692 -8.942 0.000000 h1 -BOND 1 1 2 7 C1 C2 -BOND 2 1 4 8 C1 C4 -BOND 3 1 12 1 C1 C9 -BOND 4 2 6 8 C2 C6 -BOND 5 2 29 1 C2 H1 -BOND 6 3 4 7 C3 C4 -BOND 7 3 5 8 C3 C5 -BOND 8 3 30 1 C3 H2 -BOND 9 4 31 1 C4 H3 -BOND 10 5 6 7 C5 C6 -BOND 11 5 9 1 C5 N2 -BOND 12 6 7 1 C6 C7 -BOND 13 7 8 2 C7 N1 -BOND 14 7 10 1 C7 C8 -BOND 15 8 9 1 N1 N2 -BOND 16 9 32 1 N2 H4 -BOND 17 10 14 1 C8 C10 -BOND 18 10 33 1 C8 H5 -BOND 19 10 34 1 C8 H6 -BOND 20 11 12 1 N3 C9 -BOND 21 11 24 1 N3 C18 -BOND 22 11 26 1 N3 C20 -BOND 23 12 13 2 C9 O1 -BOND 24 14 15 7 C10 C11 -BOND 25 14 19 8 C10 C15 -BOND 26 15 16 8 C11 C12 -BOND 27 15 35 1 C11 H7 -BOND 28 16 17 7 C12 C13 -BOND 29 16 20 1 C12 C16 -BOND 30 17 18 8 C13 C14 -BOND 31 17 22 1 C13 N5 -BOND 32 18 19 7 C14 C15 -BOND 33 18 36 1 C14 H8 -BOND 34 19 37 1 C15 H9 -BOND 35 20 21 2 C16 N4 -BOND 36 20 38 1 C16 H10 -BOND 37 21 22 1 N4 N5 -BOND 38 22 23 1 N5 C17 -BOND 39 23 39 1 C17 H11 -BOND 40 23 40 1 C17 H12 -BOND 41 23 41 1 C17 H13 -BOND 42 24 25 1 C18 C19 -BOND 43 24 42 1 C18 H14 -BOND 44 24 43 1 C18 H15 -BOND 45 25 26 1 C19 C20 -BOND 46 25 27 1 C19 O2 -BOND 47 25 44 1 C19 H16 -BOND 48 26 45 1 C20 H17 -BOND 49 26 46 1 C20 H18 -BOND 50 27 28 1 O2 C21 -BOND 51 28 47 1 C21 H19 -BOND 52 28 48 1 C21 H20 -BOND 53 28 49 1 C21 H21 diff --git a/atm/cdk8/002_ffengine/forcefield/45/ligand.stxff b/atm/cdk8/002_ffengine/forcefield/45/ligand.stxff deleted file mode 100644 index c657ac2..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/ligand.stxff +++ /dev/null @@ -1,149 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nj LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cy LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c nj harmonic 1.401 328.20 gaff nan nan -bondterm cy nj harmonic 1.475 251.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm cy cy harmonic 1.558 217.20 gaff nan nan -bondterm cy h1 harmonic 1.095 379.30 gaff nan nan -bondterm cy os harmonic 1.422 294.80 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan - -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c nj harmonic 115.250 85.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm c3 cc ca harmonic 126.520 63.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm ca c3 cc harmonic 112.880 65.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm nj c o harmonic 133.060 108.300 gaff nan nan -angleterm cy cy nj harmonic 88.640 92.300 gaff nan nan -angleterm h1 cy nj harmonic 111.560 60.400 gaff nan nan -angleterm c nj cy harmonic 94.020 73.100 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm c3 na ca harmonic 124.360 64.200 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm cy nj cy harmonic 94.550 71.100 gaff nan nan -angleterm cy cy cy harmonic 88.440 71.900 gaff nan nan -angleterm cy cy os harmonic 114.710 82.300 gaff nan nan -angleterm cy cy h1 harmonic 113.170 45.600 gaff nan nan -angleterm c3 os cy harmonic 110.360 67.100 gaff nan nan -angleterm h1 cy os harmonic 109.230 62.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm h1 cy h1 harmonic 109.440 38.700 gaff nan nan - -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nj c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm nj cy cy os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy cy nj amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na c3 amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c nj cy amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nj cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cy cy os c3 amber 0.0000 -0.1600 0.2400 0.0000 gaff nan nan -dihedralterm h1 c3 os cy amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm h1 cy cy os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan - -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm c3 ca cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm c cy nj cy amber 1.1 gaff nan nan -improperterm ca nj c o amber 10.5 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm c3 ca na nd amber 1.1 gaff nan nan - diff --git a/atm/cdk8/002_ffengine/forcefield/45/vacuum.frcmod b/atm/cdk8/002_ffengine/forcefield/45/vacuum.frcmod deleted file mode 100644 index 89e1d2f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/vacuum.frcmod +++ /dev/null @@ -1,410 +0,0 @@ -Force Field parameters of WWSYRAJTUUAHEC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 15.999 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 328.200 1.401 -ao-bh 251.900 1.475 -ao-bk 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bu 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 450.700 1.317 -bc-bx 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bh-bj 217.200 1.558 -bh-ci 379.300 1.095 -bh-cj 379.300 1.095 -bj-bk 217.200 1.558 -bj-bl 294.800 1.422 -bj-ck 379.300 1.095 -bk-cm 379.300 1.095 -bk-cn 379.300 1.095 -bl-bm 284.800 1.432 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bh-bj 92.300 88.640 -ao-bh-ci 60.400 111.560 -ao-bh-cj 60.400 111.560 -ao-bk-bj 92.300 88.640 -ao-bk-cm 60.400 111.560 -ao-bk-cn 60.400 111.560 -ap-ao-bh 73.100 94.020 -ap-ao-bk 73.100 94.020 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bu 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bw 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bu 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-bx 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bv 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bw 48.700 119.880 -bb-az-bv 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-bx 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-by 61.500 108.780 -bf-bg-bz 61.500 108.780 -bf-bg-cb 61.500 108.780 -bh-ao-bk 71.100 94.550 -bh-bj-bk 71.900 88.440 -bh-bj-bl 82.300 114.710 -bh-bj-ck 45.600 113.170 -bj-bh-ci 45.600 113.170 -bj-bh-cj 45.600 113.170 -bj-bk-cm 45.600 113.170 -bj-bk-cn 45.600 113.170 -bj-bl-bm 67.100 110.360 -bk-bj-bl 82.300 114.710 -bk-bj-ck 45.600 113.170 -bl-bj-ck 62.900 109.230 -bl-bm-ct 62.400 109.780 -bl-bm-cw 62.400 109.780 -bl-bm-da 62.400 109.780 -bs-an-bt 39.000 107.580 -by-bg-bz 38.800 108.460 -by-bg-cb 38.800 108.460 -bz-bg-cb 38.800 108.460 -ci-bh-cj 38.700 109.440 -cm-bk-cn 38.700 109.440 -ct-bm-cw 38.800 108.460 -ct-bm-da 38.800 108.460 -cw-bm-da 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-bm 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-bm 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-bm 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-bm 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bj-ck 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bu 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bv 1.100000 180.000 2.0 -av-az-bb-bw 1.100000 180.000 2.0 -ax-bd-bc-bx 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.77130 0.07260 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/45/vacuum.mol2 b/atm/cdk8/002_ffengine/forcefield/45/vacuum.mol2 deleted file mode 100644 index da1ef33..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/vacuum.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.428 12.345 -12.018 aa 1 LIG 0.007701 - 2 C2 -6.611 11.783 -10.743 ab 1 LIG -0.226623 - 3 C3 -7.740 10.559 -13.048 ad 1 LIG -0.206078 - 4 C4 -7.007 11.753 -13.139 ae 1 LIG -0.191080 - 5 C5 -7.836 9.987 -11.770 af 1 LIG 0.070935 - 6 C6 -7.285 10.599 -10.625 ah 1 LIG 0.057058 - 7 C7 -7.628 9.731 -9.532 ai 1 LIG 0.102154 - 8 N1 -8.283 8.708 -9.997 aj 1 LIG -0.422570 - 9 N2 -8.421 8.837 -11.312 ak 1 LIG -0.024405 - 10 C8 -7.330 9.886 -8.041 an 1 LIG 0.034018 - 11 N3 -4.602 13.837 -11.311 ao 1 LIG -0.343478 - 12 C9 -5.623 13.642 -12.180 ap 1 LIG 0.675734 - 13 O1 -5.907 14.452 -13.059 aq 1 LIG -0.609071 - 14 C10 -5.947 10.490 -7.730 av 1 LIG 0.086252 - 15 C11 -5.863 11.742 -7.120 aw 1 LIG -0.249502 - 16 C12 -4.590 12.256 -6.833 ax 1 LIG 0.060262 - 17 C13 -3.430 11.530 -7.212 ay 1 LIG 0.057130 - 18 C14 -3.505 10.273 -7.816 az 1 LIG -0.203714 - 19 C15 -4.795 9.770 -8.054 bb 1 LIG -0.195932 - 20 C16 -4.064 13.435 -6.198 bc 1 LIG -0.012981 - 21 N4 -2.766 13.454 -6.261 bd 1 LIG -0.419288 - 22 N5 -2.367 12.334 -6.839 bf 1 LIG 0.196827 - 23 C17 -0.944 12.094 -6.988 bg 1 LIG -0.197398 - 24 C18 -4.034 13.000 -10.240 bh 1 LIG -0.045758 - 25 C19 -3.155 14.193 -9.945 bj 1 LIG 0.126652 - 26 C20 -3.807 15.044 -11.042 bk 1 LIG -0.045758 - 27 O2 -3.425 14.744 -8.671 bl 1 LIG -0.411951 - 28 C21 -4.801 14.994 -8.340 bm 1 LIG 0.067182 - 29 H1 -6.275 12.251 -9.881 bn 1 LIG 0.169669 - 30 H2 -8.195 10.112 -13.912 bo 1 LIG 0.139155 - 31 H3 -6.880 12.219 -14.108 bp 1 LIG 0.148312 - 32 H4 -8.915 8.135 -11.844 bq 1 LIG 0.283579 - 33 H5 -8.102 10.517 -7.591 bs 1 LIG 0.037446 - 34 H6 -7.424 8.930 -7.527 bt 1 LIG 0.037446 - 35 H7 -6.752 12.296 -6.871 bu 1 LIG 0.138804 - 36 H8 -2.623 9.710 -8.074 bv 1 LIG 0.134382 - 37 H9 -4.902 8.796 -8.503 bw 1 LIG 0.142934 - 38 H10 -4.612 14.255 -5.770 bx 1 LIG 0.147135 - 39 H11 -0.370 12.949 -6.613 by 1 LIG 0.100962 - 40 H12 -0.688 11.937 -8.035 bz 1 LIG 0.100962 - 41 H13 -0.693 11.221 -6.392 cb 1 LIG 0.100962 - 42 H14 -4.768 12.951 -9.511 ci 1 LIG 0.093044 - 43 H15 -3.588 12.019 -10.423 cj 1 LIG 0.093044 - 44 H16 -2.091 13.988 -10.014 ck 1 LIG 0.056805 - 45 H17 -3.116 15.476 -11.755 cm 1 LIG 0.093044 - 46 H18 -4.586 15.724 -10.722 cn 1 LIG 0.093044 - 47 H19 -4.765 15.445 -7.380 ct 1 LIG 0.050984 - 48 H20 -5.437 14.124 -8.229 cw 1 LIG 0.050984 - 49 H21 -5.333 15.692 -8.942 da 1 LIG 0.050984 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 24 1 - 22 11 26 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 35 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 38 1 - 37 21 22 1 - 38 22 23 1 - 39 23 39 1 - 40 23 40 1 - 41 23 41 1 - 42 24 25 1 - 43 24 42 1 - 44 24 43 1 - 45 25 26 1 - 46 25 27 1 - 47 25 44 1 - 48 26 45 1 - 49 26 46 1 - 50 27 28 1 - 51 28 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/45/vacuum.stxff b/atm/cdk8/002_ffengine/forcefield/45/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cdk8/002_ffengine/forcefield/45/vacuum_gaff.frcmod b/atm/cdk8/002_ffengine/forcefield/45/vacuum_gaff.frcmod deleted file mode 100644 index 89e1d2f..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/vacuum_gaff.frcmod +++ /dev/null @@ -1,410 +0,0 @@ -Force Field parameters of WWSYRAJTUUAHEC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 15.999 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 15.999 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 - -BOND -aa-ab 378.600 1.398 -aa-ae 378.600 1.398 -aa-ap 272.700 1.491 -ab-ah 378.600 1.398 -ab-bn 395.700 1.086 -ad-ae 378.600 1.398 -ad-af 378.600 1.398 -ad-bo 395.700 1.086 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-ak 349.500 1.384 -ah-ai 308.200 1.456 -ai-aj 450.700 1.317 -ai-an 262.600 1.502 -aj-ak 302.400 1.354 -ak-bq 535.100 1.010 -an-av 250.300 1.516 -an-bs 375.900 1.097 -an-bt 375.900 1.097 -ao-ap 328.200 1.401 -ao-bh 251.900 1.475 -ao-bk 251.900 1.475 -ap-aq 652.600 1.218 -av-aw 378.600 1.398 -av-bb 378.600 1.398 -aw-ax 378.600 1.398 -aw-bu 395.700 1.086 -ax-ay 378.600 1.398 -ax-bc 308.200 1.456 -ay-az 378.600 1.398 -ay-bf 349.500 1.384 -az-bb 378.600 1.398 -az-bv 395.700 1.086 -bb-bw 395.700 1.086 -bc-bd 450.700 1.317 -bc-bx 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 262.900 1.463 -bg-by 375.900 1.097 -bg-bz 375.900 1.097 -bg-cb 375.900 1.097 -bh-bj 217.200 1.558 -bh-ci 379.300 1.095 -bh-cj 379.300 1.095 -bj-bk 217.200 1.558 -bj-bl 294.800 1.422 -bj-ck 379.300 1.095 -bk-cm 379.300 1.095 -bk-cn 379.300 1.095 -bl-bm 284.800 1.432 -bm-ct 375.900 1.097 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 - -ANGLE -aa-ab-ah 68.800 120.020 -aa-ab-bn 48.700 119.880 -aa-ae-ad 68.800 120.020 -aa-ae-bp 48.700 119.880 -aa-ap-ao 85.400 115.250 -aa-ap-aq 86.200 122.600 -ab-aa-ae 68.800 120.020 -ab-aa-ap 66.400 120.330 -ab-ah-af 68.800 120.020 -ab-ah-ai 67.100 120.790 -ad-ae-bp 48.700 119.880 -ad-af-ah 68.800 120.020 -ad-af-ak 87.200 118.340 -ae-aa-ap 66.400 120.330 -ae-ad-af 68.800 120.020 -ae-ad-bo 48.700 119.880 -af-ad-bo 48.700 119.880 -af-ah-ai 67.100 120.790 -af-ak-aj 85.900 117.850 -af-ak-bq 47.000 125.540 -ah-ab-bn 48.700 119.880 -ah-af-ak 87.200 118.340 -ah-ai-aj 85.300 123.240 -ah-ai-an 63.300 126.520 -ai-aj-ak 93.800 103.820 -ai-an-av 65.700 112.880 -ai-an-bs 47.700 110.490 -ai-an-bt 47.700 110.490 -aj-ai-an 83.900 122.410 -aj-ak-bq 61.400 119.550 -an-av-aw 65.600 120.770 -an-av-bb 65.600 120.770 -ao-ap-aq 108.300 133.060 -ao-bh-bj 92.300 88.640 -ao-bh-ci 60.400 111.560 -ao-bh-cj 60.400 111.560 -ao-bk-bj 92.300 88.640 -ao-bk-cm 60.400 111.560 -ao-bk-cn 60.400 111.560 -ap-ao-bh 73.100 94.020 -ap-ao-bk 73.100 94.020 -av-an-bs 47.300 110.470 -av-an-bt 47.300 110.470 -av-aw-ax 68.800 120.020 -av-aw-bu 48.700 119.880 -av-bb-az 68.800 120.020 -av-bb-bw 48.700 119.880 -aw-av-bb 68.800 120.020 -aw-ax-ay 68.800 120.020 -aw-ax-bc 67.100 120.790 -ax-aw-bu 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-bf 87.200 118.340 -ax-bc-bd 85.300 123.240 -ax-bc-bx 45.400 129.250 -ay-ax-bc 67.100 120.790 -ay-az-bb 68.800 120.020 -ay-az-bv 48.700 119.880 -ay-bf-bd 85.900 117.850 -ay-bf-bg 64.200 124.360 -az-ay-bf 87.200 118.340 -az-bb-bw 48.700 119.880 -bb-az-bv 48.700 119.880 -bc-bd-bf 93.800 103.820 -bd-bc-bx 64.300 118.470 -bd-bf-bg 82.500 120.180 -bf-bg-by 61.500 108.780 -bf-bg-bz 61.500 108.780 -bf-bg-cb 61.500 108.780 -bh-ao-bk 71.100 94.550 -bh-bj-bk 71.900 88.440 -bh-bj-bl 82.300 114.710 -bh-bj-ck 45.600 113.170 -bj-bh-ci 45.600 113.170 -bj-bh-cj 45.600 113.170 -bj-bk-cm 45.600 113.170 -bj-bk-cn 45.600 113.170 -bj-bl-bm 67.100 110.360 -bk-bj-bl 82.300 114.710 -bk-bj-ck 45.600 113.170 -bl-bj-ck 62.900 109.230 -bl-bm-ct 62.400 109.780 -bl-bm-cw 62.400 109.780 -bl-bm-da 62.400 109.780 -bs-an-bt 39.000 107.580 -by-bg-bz 38.800 108.460 -by-bg-cb 38.800 108.460 -bz-bg-cb 38.800 108.460 -ci-bh-cj 38.700 109.440 -cm-bk-cn 38.700 109.440 -ct-bm-cw 38.800 108.460 -ct-bm-da 38.800 108.460 -cw-bm-da 38.800 108.460 - -DIHE -aa-ab-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ae-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ad 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-ao 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-aa-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-an 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ak-aj-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-aj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ak-bq 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-an-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-af-ad-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-bl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ao-bk-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ap-aa-ab-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aa-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bx 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-an-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ao-bk-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-bm 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-bm 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-ao-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ao-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-bm 1 -0.160000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-bm 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bj-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bj-ck 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-az-bb-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bh-bj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bj-bk-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-aa-ap 1.100000 180.000 2.0 -aa-ah-ab-bn 1.100000 180.000 2.0 -ae-af-ad-bo 1.100000 180.000 2.0 -aa-ad-ae-bp 1.100000 180.000 2.0 -ad-ah-af-ak 1.100000 180.000 2.0 -ab-af-ah-ai 1.100000 180.000 2.0 -ah-aj-ai-an 1.100000 180.000 2.0 -af-aj-ak-bq 1.100000 180.000 2.0 -aa-ao-ap-aq 1.100000 180.000 2.0 -an-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bu 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bv 1.100000 180.000 2.0 -av-az-bb-bw 1.100000 180.000 2.0 -ax-bd-bc-bx 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.79919 0.20420 -an 1.90689 0.10780 -ao 1.78522 0.16360 -ap 1.86059 0.09880 -aq 1.71069 0.14630 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.77130 0.07260 -bm 1.90689 0.10780 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 0.62100 0.01000 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.42350 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 - diff --git a/atm/cdk8/002_ffengine/forcefield/45/vacuum_stxat.mol2 b/atm/cdk8/002_ffengine/forcefield/45/vacuum_stxat.mol2 deleted file mode 100644 index abcf144..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/vacuum_stxat.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.428 12.345 -12.018 ca 1 LIG 0.007701 - 2 C2 -6.611 11.783 -10.743 ca 1 LIG -0.226623 - 3 C3 -7.740 10.559 -13.048 ca 1 LIG -0.206078 - 4 C4 -7.007 11.753 -13.139 ca 1 LIG -0.191080 - 5 C5 -7.836 9.987 -11.770 ca 1 LIG 0.070935 - 6 C6 -7.285 10.599 -10.625 ca 1 LIG 0.057058 - 7 C7 -7.628 9.731 -9.532 cc 1 LIG 0.102154 - 8 N1 -8.283 8.708 -9.997 nd 1 LIG -0.422570 - 9 N2 -8.421 8.837 -11.312 na 1 LIG -0.024405 - 10 C8 -7.330 9.886 -8.041 c3 1 LIG 0.034018 - 11 N3 -4.602 13.837 -11.311 nj 1 LIG -0.343478 - 12 C9 -5.623 13.642 -12.180 c 1 LIG 0.675734 - 13 O1 -5.907 14.452 -13.059 o 1 LIG -0.609071 - 14 C10 -5.947 10.490 -7.730 ca 1 LIG 0.086252 - 15 C11 -5.863 11.742 -7.120 ca 1 LIG -0.249502 - 16 C12 -4.590 12.256 -6.833 ca 1 LIG 0.060262 - 17 C13 -3.430 11.530 -7.212 ca 1 LIG 0.057130 - 18 C14 -3.505 10.273 -7.816 ca 1 LIG -0.203714 - 19 C15 -4.795 9.770 -8.054 ca 1 LIG -0.195932 - 20 C16 -4.064 13.435 -6.198 cc 1 LIG -0.012981 - 21 N4 -2.766 13.454 -6.261 nd 1 LIG -0.419288 - 22 N5 -2.367 12.334 -6.839 na 1 LIG 0.196827 - 23 C17 -0.944 12.094 -6.988 c3 1 LIG -0.197398 - 24 C18 -4.034 13.000 -10.240 cy 1 LIG -0.045758 - 25 C19 -3.155 14.193 -9.945 cy 1 LIG 0.126652 - 26 C20 -3.807 15.044 -11.042 cy 1 LIG -0.045758 - 27 O2 -3.425 14.744 -8.671 os 1 LIG -0.411951 - 28 C21 -4.801 14.994 -8.340 c3 1 LIG 0.067182 - 29 H1 -6.275 12.251 -9.881 ha 1 LIG 0.169669 - 30 H2 -8.195 10.112 -13.912 ha 1 LIG 0.139155 - 31 H3 -6.880 12.219 -14.108 ha 1 LIG 0.148312 - 32 H4 -8.915 8.135 -11.844 hn 1 LIG 0.283579 - 33 H5 -8.102 10.517 -7.591 hc 1 LIG 0.037446 - 34 H6 -7.424 8.930 -7.527 hc 1 LIG 0.037446 - 35 H7 -6.752 12.296 -6.871 ha 1 LIG 0.138804 - 36 H8 -2.623 9.710 -8.074 ha 1 LIG 0.134382 - 37 H9 -4.902 8.796 -8.503 ha 1 LIG 0.142934 - 38 H10 -4.612 14.255 -5.770 h4 1 LIG 0.147135 - 39 H11 -0.370 12.949 -6.613 h1 1 LIG 0.100962 - 40 H12 -0.688 11.937 -8.035 h1 1 LIG 0.100962 - 41 H13 -0.693 11.221 -6.392 h1 1 LIG 0.100962 - 42 H14 -4.768 12.951 -9.511 h1 1 LIG 0.093044 - 43 H15 -3.588 12.019 -10.423 h1 1 LIG 0.093044 - 44 H16 -2.091 13.988 -10.014 h1 1 LIG 0.056805 - 45 H17 -3.116 15.476 -11.755 h1 1 LIG 0.093044 - 46 H18 -4.586 15.724 -10.722 h1 1 LIG 0.093044 - 47 H19 -4.765 15.445 -7.380 h1 1 LIG 0.050984 - 48 H20 -5.437 14.124 -8.229 h1 1 LIG 0.050984 - 49 H21 -5.333 15.692 -8.942 h1 1 LIG 0.050984 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 24 1 - 22 11 26 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 35 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 38 1 - 37 21 22 1 - 38 22 23 1 - 39 23 39 1 - 40 23 40 1 - 41 23 41 1 - 42 24 25 1 - 43 24 42 1 - 44 24 43 1 - 45 25 26 1 - 46 25 27 1 - 47 25 44 1 - 48 26 45 1 - 49 26 46 1 - 50 27 28 1 - 51 28 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/forcefield/45/vacuum_sybyl.mol2 b/atm/cdk8/002_ffengine/forcefield/45/vacuum_sybyl.mol2 deleted file mode 100644 index 14ec2bd..0000000 --- a/atm/cdk8/002_ffengine/forcefield/45/vacuum_sybyl.mol2 +++ /dev/null @@ -1,111 +0,0 @@ -@MOLECULE -LIG -49 53 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.428 12.345 -12.018 C.aa 1 LIG 0.007701 - 2 C2 -6.611 11.783 -10.743 C.ab 1 LIG -0.226623 - 3 C3 -7.740 10.559 -13.048 C.ad 1 LIG -0.206078 - 4 C4 -7.007 11.753 -13.139 C.ae 1 LIG -0.191080 - 5 C5 -7.836 9.987 -11.770 C.af 1 LIG 0.070935 - 6 C6 -7.285 10.599 -10.625 C.ah 1 LIG 0.057058 - 7 C7 -7.628 9.731 -9.532 C.ai 1 LIG 0.102154 - 8 N1 -8.283 8.708 -9.997 N.aj 1 LIG -0.422570 - 9 N2 -8.421 8.837 -11.312 N.ak 1 LIG -0.024405 - 10 C8 -7.330 9.886 -8.041 C.an 1 LIG 0.034018 - 11 N3 -4.602 13.837 -11.311 N.ao 1 LIG -0.343478 - 12 C9 -5.623 13.642 -12.180 C.ap 1 LIG 0.675734 - 13 O1 -5.907 14.452 -13.059 O.aq 1 LIG -0.609071 - 14 C10 -5.947 10.490 -7.730 C.av 1 LIG 0.086252 - 15 C11 -5.863 11.742 -7.120 C.aw 1 LIG -0.249502 - 16 C12 -4.590 12.256 -6.833 C.ax 1 LIG 0.060262 - 17 C13 -3.430 11.530 -7.212 C.ay 1 LIG 0.057130 - 18 C14 -3.505 10.273 -7.816 C.az 1 LIG -0.203714 - 19 C15 -4.795 9.770 -8.054 C.bb 1 LIG -0.195932 - 20 C16 -4.064 13.435 -6.198 C.bc 1 LIG -0.012981 - 21 N4 -2.766 13.454 -6.261 N.bd 1 LIG -0.419288 - 22 N5 -2.367 12.334 -6.839 N.bf 1 LIG 0.196827 - 23 C17 -0.944 12.094 -6.988 C.bg 1 LIG -0.197398 - 24 C18 -4.034 13.000 -10.240 C.bh 1 LIG -0.045758 - 25 C19 -3.155 14.193 -9.945 C.bj 1 LIG 0.126652 - 26 C20 -3.807 15.044 -11.042 C.bk 1 LIG -0.045758 - 27 O2 -3.425 14.744 -8.671 O.bl 1 LIG -0.411951 - 28 C21 -4.801 14.994 -8.340 C.bm 1 LIG 0.067182 - 29 H1 -6.275 12.251 -9.881 H.bn 1 LIG 0.169669 - 30 H2 -8.195 10.112 -13.912 H.bo 1 LIG 0.139155 - 31 H3 -6.880 12.219 -14.108 H.bp 1 LIG 0.148312 - 32 H4 -8.915 8.135 -11.844 H.bq 1 LIG 0.283579 - 33 H5 -8.102 10.517 -7.591 H.bs 1 LIG 0.037446 - 34 H6 -7.424 8.930 -7.527 H.bt 1 LIG 0.037446 - 35 H7 -6.752 12.296 -6.871 H.bu 1 LIG 0.138804 - 36 H8 -2.623 9.710 -8.074 H.bv 1 LIG 0.134382 - 37 H9 -4.902 8.796 -8.503 H.bw 1 LIG 0.142934 - 38 H10 -4.612 14.255 -5.770 H.bx 1 LIG 0.147135 - 39 H11 -0.370 12.949 -6.613 H.by 1 LIG 0.100962 - 40 H12 -0.688 11.937 -8.035 H.bz 1 LIG 0.100962 - 41 H13 -0.693 11.221 -6.392 H.cb 1 LIG 0.100962 - 42 H14 -4.768 12.951 -9.511 H.ci 1 LIG 0.093044 - 43 H15 -3.588 12.019 -10.423 H.cj 1 LIG 0.093044 - 44 H16 -2.091 13.988 -10.014 H.ck 1 LIG 0.056805 - 45 H17 -3.116 15.476 -11.755 H.cm 1 LIG 0.093044 - 46 H18 -4.586 15.724 -10.722 H.cn 1 LIG 0.093044 - 47 H19 -4.765 15.445 -7.380 H.ct 1 LIG 0.050984 - 48 H20 -5.437 14.124 -8.229 H.cw 1 LIG 0.050984 - 49 H21 -5.333 15.692 -8.942 H.da 1 LIG 0.050984 -@BOND - 1 1 2 2 - 2 1 4 1 - 3 1 12 1 - 4 2 6 1 - 5 2 29 1 - 6 3 4 2 - 7 3 5 1 - 8 3 30 1 - 9 4 31 1 - 10 5 6 2 - 11 5 9 1 - 12 6 7 1 - 13 7 8 2 - 14 7 10 1 - 15 8 9 1 - 16 9 32 1 - 17 10 14 1 - 18 10 33 1 - 19 10 34 1 - 20 11 12 1 - 21 11 24 1 - 22 11 26 1 - 23 12 13 2 - 24 14 15 2 - 25 14 19 1 - 26 15 16 1 - 27 15 35 1 - 28 16 17 2 - 29 16 20 1 - 30 17 18 1 - 31 17 22 1 - 32 18 19 2 - 33 18 36 1 - 34 19 37 1 - 35 20 21 2 - 36 20 38 1 - 37 21 22 1 - 38 22 23 1 - 39 23 39 1 - 40 23 40 1 - 41 23 41 1 - 42 24 25 1 - 43 24 42 1 - 44 24 43 1 - 45 25 26 1 - 46 25 27 1 - 47 25 44 1 - 48 26 45 1 - 49 26 46 1 - 50 27 28 1 - 51 28 47 1 - 52 28 48 1 - 53 28 49 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cdk8/002_ffengine/ligands/13/ligand.sdf b/atm/cdk8/002_ffengine/ligands/13/ligand.sdf deleted file mode 100644 index d1e44ff..0000000 --- a/atm/cdk8/002_ffengine/ligands/13/ligand.sdf +++ /dev/null @@ -1,109 +0,0 @@ -13 - RDKit 3D - - 47 50 0 0 1 0 0 0 0 0999 V2000 - -2.2088 12.9419 -10.9697 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.1904 14.4671 -10.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6992 12.5876 -10.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6826 12.4744 -12.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5107 14.9139 -11.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3443 13.7200 -11.5243 N 0 0 0 0 0 0 0 0 0 0 0 0 - -6.3525 12.3601 -12.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9727 11.7556 -13.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7097 10.5633 -13.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5001 11.8056 -10.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8506 12.3073 -14.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5377 13.6382 -12.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9500 14.5444 -12.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2308 10.6159 -10.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8083 10.0113 -11.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4200 8.8675 -11.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2847 8.7400 -9.9757 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6047 9.7473 -9.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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diff --git a/atm/cdk8/002_ffengine/ligands/27/ligand.sdf b/atm/cdk8/002_ffengine/ligands/27/ligand.sdf deleted file mode 100644 index ce41baf..0000000 --- a/atm/cdk8/002_ffengine/ligands/27/ligand.sdf +++ /dev/null @@ -1,121 +0,0 @@ -27 - RDKit 3D - - 53 56 0 0 1 0 0 0 0 0999 V2000 - -6.3855 12.3606 -12.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5214 11.8004 -10.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6991 10.5797 -13.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9626 11.7779 -13.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8238 10.0198 -11.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2557 10.6213 -10.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6268 9.7501 -9.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.3057 8.7491 -9.9816 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4330 8.8776 -11.2917 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3352 9.8817 -8.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.6205 13.5372 -12.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9727 10.4835 -7.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8611 11.7523 -7.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5946 12.2988 -6.9068 C 0 0 0 0 0 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a/atm/cdk8/002_ffengine/ligands/42/ligand.sdf b/atm/cdk8/002_ffengine/ligands/42/ligand.sdf deleted file mode 100644 index 43c828d..0000000 --- a/atm/cdk8/002_ffengine/ligands/42/ligand.sdf +++ /dev/null @@ -1,114 +0,0 @@ -42 - RDKit 3D - - 49 53 0 0 1 0 0 0 0 0999 V2000 - -6.3691 12.3596 -12.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5082 11.8040 -10.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7289 10.5800 -13.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9931 11.7723 -13.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8208 10.0120 -11.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2366 10.6190 -10.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6071 9.7463 -9.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2820 8.7349 -9.9857 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4162 8.8630 -11.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3216 9.8824 -8.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3612 13.7214 -11.5083 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5493 13.6373 -12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9470 14.5254 -12.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9509 10.4995 -7.7283 C 0 0 0 0 0 0 0 0 0 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35 1 0 - 19 36 1 0 - 20 21 2 0 - 20 37 1 0 - 21 22 1 0 - 22 23 1 0 - 23 38 1 0 - 23 39 1 0 - 23 40 1 0 - 24 25 1 0 - 24 41 1 0 - 24 42 1 0 - 25 26 1 0 - 25 27 1 0 - 25 43 1 0 - 26 44 1 0 - 26 45 1 0 - 27 46 1 0 -M END -> (1) -44 - -> (1) -0.004 - -$$$$ diff --git a/atm/cdk8/002_ffengine/ligands/44/ligand.sdf b/atm/cdk8/002_ffengine/ligands/44/ligand.sdf deleted file mode 100644 index ab557a3..0000000 --- a/atm/cdk8/002_ffengine/ligands/44/ligand.sdf +++ /dev/null @@ -1,108 +0,0 @@ -44 - RDKit 3D - - 46 50 0 0 1 0 0 0 0 0999 V2000 - -6.3932 12.3500 -12.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5644 11.7828 -10.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7358 10.5711 -13.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9954 11.7572 -13.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8242 9.9989 -11.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2585 10.6059 -10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6168 9.7386 -9.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2709 8.7166 -9.9884 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4108 8.8490 -11.3012 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3306 9.8912 -8.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5413 13.8555 -11.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5934 13.6525 -12.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9232 14.4812 -13.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9508 10.4991 -7.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8673 11.7672 -7.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6035 12.3102 -6.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4392 11.5630 -7.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5146 10.2834 -7.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7998 9.7761 -8.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0885 13.5395 -6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7847 13.5343 -6.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3791 12.3751 -6.8806 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9494 12.1118 -6.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7091 15.0460 -11.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1570 14.3608 -9.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1684 13.2423 -10.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8246 13.9322 -10.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2039 12.2411 -9.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2037 10.1279 -13.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8803 12.2184 -14.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9014 8.1446 -11.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1132 10.5144 -7.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.4298 8.9292 -7.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7510 12.3165 -6.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6383 9.7136 -8.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9045 8.7930 -8.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6440 14.3809 -6.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3673 12.9607 -6.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6856 11.9435 -8.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7046 11.2327 -6.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9665 15.3166 -11.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4384 15.8239 -11.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2969 14.9531 -9.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0216 13.4609 -9.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7904 12.2246 -10.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7501 13.4251 -10.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 - 1 4 1 0 - 1 12 1 0 - 2 6 1 0 - 2 28 1 0 - 3 4 2 0 - 3 5 1 0 - 3 29 1 0 - 4 30 1 0 - 5 6 2 0 - 5 9 1 0 - 6 7 1 0 - 7 8 2 0 - 7 10 1 0 - 8 9 1 0 - 9 31 1 0 - 10 14 1 0 - 10 32 1 0 - 10 33 1 0 - 11 12 1 0 - 11 24 1 0 - 11 26 1 0 - 12 13 2 0 - 14 15 2 0 - 14 19 1 0 - 15 16 1 0 - 15 34 1 0 - 16 17 2 0 - 16 20 1 0 - 17 18 1 0 - 17 22 1 0 - 18 19 2 0 - 18 35 1 0 - 19 36 1 0 - 20 21 2 0 - 20 37 1 0 - 21 22 1 0 - 22 23 1 0 - 23 38 1 0 - 23 39 1 0 - 23 40 1 0 - 24 25 1 0 - 24 41 1 0 - 24 42 1 0 - 25 26 1 0 - 25 27 1 0 - 25 43 1 0 - 26 44 1 0 - 26 45 1 0 - 27 46 1 0 -M END -> (1) -44 - -> (1) -0.004 - -$$$$ diff --git a/atm/cdk8/002_ffengine/ligands/45/ligand.sdf b/atm/cdk8/002_ffengine/ligands/45/ligand.sdf deleted file mode 100644 index e8b6b3c..0000000 --- a/atm/cdk8/002_ffengine/ligands/45/ligand.sdf +++ /dev/null @@ -1,114 +0,0 @@ -45 - RDKit 3D - - 49 53 0 0 1 0 0 0 0 0999 V2000 - -6.4275 12.3453 -12.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.6105 11.7832 -10.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7405 10.5587 -13.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.0073 11.7527 -13.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8357 9.9872 -11.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2848 10.5993 -10.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6281 9.7307 -9.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2830 8.7083 -9.9969 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4214 8.8369 -11.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3299 9.8861 -8.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6020 13.8371 -11.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.6232 13.6419 -12.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9069 14.4516 -13.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9473 10.4903 -7.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8632 11.7421 -7.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5901 12.2560 -6.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4296 11.5300 -7.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5045 10.2730 -7.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7945 9.7703 -8.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0643 13.4351 -6.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7662 13.4536 -6.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3669 12.3336 -6.8391 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9435 12.0941 -6.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0340 12.9997 -10.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1550 14.1929 -9.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8070 15.0441 -11.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4251 14.7437 -8.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8009 14.9943 -8.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2751 12.2510 -9.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1947 10.1119 -13.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8796 12.2190 -14.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9146 8.1352 -11.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1022 10.5167 -7.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.4243 8.9304 -7.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7518 12.2958 -6.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6233 9.7099 -8.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9015 8.7955 -8.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6122 14.2555 -5.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3704 12.9492 -6.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6882 11.9370 -8.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6930 11.2211 -6.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7681 12.9512 -9.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5878 12.0194 -10.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0910 13.9881 -10.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1162 15.4759 -11.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5864 15.7240 -10.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7653 15.4448 -7.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4372 14.1236 -8.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3333 15.6922 -8.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 - 1 4 1 0 - 1 12 1 0 - 2 6 1 0 - 2 29 1 0 - 3 4 2 0 - 3 5 1 0 - 3 30 1 0 - 4 31 1 0 - 5 6 2 0 - 5 9 1 0 - 6 7 1 0 - 7 8 2 0 - 7 10 1 0 - 8 9 1 0 - 9 32 1 0 - 10 14 1 0 - 10 33 1 0 - 10 34 1 0 - 11 12 1 0 - 11 24 1 0 - 11 26 1 0 - 12 13 2 0 - 14 15 2 0 - 14 19 1 0 - 15 16 1 0 - 15 35 1 0 - 16 17 2 0 - 16 20 1 0 - 17 18 1 0 - 17 22 1 0 - 18 19 2 0 - 18 36 1 0 - 19 37 1 0 - 20 21 2 0 - 20 38 1 0 - 21 22 1 0 - 22 23 1 0 - 23 39 1 0 - 23 40 1 0 - 23 41 1 0 - 24 25 1 0 - 24 42 1 0 - 24 43 1 0 - 25 26 1 0 - 25 27 1 0 - 25 44 1 0 - 26 45 1 0 - 26 46 1 0 - 27 28 1 0 - 28 47 1 0 - 28 48 1 0 - 28 49 1 0 -M END -> (1) -45 - -> (1) -0.007 - -$$$$ diff --git a/atm/cdk8/scripts/analyze.sh b/atm/cdk8/scripts/analyze.sh deleted file mode 100755 index 4901cd1..0000000 --- a/atm/cdk8/scripts/analyze.sh +++ /dev/null @@ -1,40 +0,0 @@ -#!/bin/bash - -#usage: -# -# analyze.sh [ discard_low ] [ discard_high ] -# - - -many=1000000 - -if [ $# -eq 0 ] -then - discard_samples_low=0 - discard_samples_high=$many -else - if [ $# -eq 1 ] - then - discard_samples_low=$1 - discard_samples_high=$many - else - discard_samples_low=$1 - discard_samples_high=$2 - fi -fi - - -rm -f result.log Rplots.pdf p-*.dat || exit 1 - -#get the jobname from the name of the current folder -jobname=$(basename $PWD) - -if [ -f r0/${jobname}.out ] ; then - - R CMD BATCH -${jobname} -${discard_samples_low} -${discard_samples_high} uwham_analysis.R || exit 1 - res=`grep -e '^DDGb =' uwham_analysis.Rout` || exit 1 - - echo ${res} -else - echo "One or more replica directories are missing" -fi diff --git a/atm/cdk8/scripts/asyncre_template.cntl b/atm/cdk8/scripts/asyncre_template.cntl deleted file mode 100644 index e649671..0000000 --- a/atm/cdk8/scripts/asyncre_template.cntl +++ /dev/null @@ -1,45 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 66.17,3.13,0.41 ' -WALL_TIME = 5500 -MAX_SAMPLES = 127 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 20000 -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = 489,505,859,1632,1652,1664,1685,1727,2625,2635,2668,2890,2900 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 9,21,33,55,72,84,105,117,137,159,175,197,216,227,238,253,277,292,316,332,347,359,378,398,413,434,449,456,467,489,505,512,536,543,557,578,585,602,618,639,661,671,693,717,739,751,758,780,792,804,826,838,859,869,888,910,927,946,961,968,982,989,1008,1019,1036,1047,1057,1068,1092,1107,1126,1136,1155,1174,1198,1213,1232,1254,1279,1285,1299,1315,1334,1345,1364,1381,1403,1419,1439,1458,1469,1486,1496,1508,1532,1554,1570,1594,1613,1632,1652,1664,1685,1695,1710,1727,1739,1758,1782,1799,1818,1837,1859,1879,1896,1920,1930,1941,1963,1973,1987,2009,2039,2045,2061,2078,2105,2111,2135,2142,2159,2175,2197,2208,2227,2246,2267,2284,2303,2322,2334,2341,2360,2377,2398,2417,2434,2444,2458,2482,2498,2517,2534,2558,2570,2589,2619,2625,2635,2649,2668,2687,2703,2720,2727,2742,2757,2763,2778,2802,2809,2833,2849,2871,2890,2900,2912,2929,2936,2956,2966,2990,3009,3029,3043,3062,3068,3087,3117,3123,3142,3152,3164,3183,3203,3209,3225,3241,3257,3271,3291,3315,3336,3360,3378,3384,3399,3418,3437,3456,3463,3473,3497,3514,3535,3549,3571,3581,3600,3612,3631,3655,3665,3684,3691,3702,3721,3741,3751,3766,3785,3804,3818,3829,3852,3858,3877,3897,3914,3925,3949,3966,3981,3993,4012,4034,4048,4059,4081,4087,4108,4125,4142,4154,4171,4190,4202,4226,4245,4265,4279,4295,4312,4319,4347,4353,4363,4375,4397,4409,4433,4448,4460,4479,4501,4523,4548,4554,4569,4586,4597,4611,4630,4647,4669,4681,4701,4725,4749,4763,4777,4798,4812,4826,4837,4848,4867,4886,4908,4929,4946,4961,4983,5000,5022,5038,5068,5074,5086,5097,5119,5129,5149,5166,5185,5204,5221,5243,5262,5281,5295,5312,5332,5338,5357,5379,5403,5422,5436,5447,5462,5479,5489,5506,5523,5543,5549,5570,5590,5609,5624,5644,5650,5677,5683,5697,5708,5720,5736,5756,5766,5773,5784,5801,5828,5834,5863,5869,5891,5915,5930,5950 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' -OPENMM_PLATFORM = CUDA diff --git a/atm/cdk8/scripts/asyncre_template.cntl~ b/atm/cdk8/scripts/asyncre_template.cntl~ deleted file mode 100644 index 09494cb..0000000 --- a/atm/cdk8/scripts/asyncre_template.cntl~ +++ /dev/null @@ -1,44 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' diff --git a/atm/cdk8/scripts/atom-cntl.template b/atm/cdk8/scripts/atom-cntl.template deleted file mode 100644 index 09494cb..0000000 --- a/atm/cdk8/scripts/atom-cntl.template +++ /dev/null @@ -1,44 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' diff --git a/atm/cdk8/scripts/atom-cntl.template~ b/atm/cdk8/scripts/atom-cntl.template~ deleted file mode 100644 index e9694ef..0000000 --- a/atm/cdk8/scripts/atom-cntl.template~ +++ /dev/null @@ -1,44 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = 'complex' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = "/bgfs01/insite02/eric.chen/ATM_benchmark/cmet/005_atm/free_energy/CHEMBL3402741-400~CHEMBL3402756-2.7/nodefile" -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = 4577,4578,4579,4580,4581,4582,4583,4584,4585,4586,4587,4588,4589,4590,4591,4592,4593,4594,4595,4596,4597,4598,4599,4600,4601,4602,4603,4604,4605,4606,4607,4608,4609,4610,4611,4612,4613,4614,4615,4616,4617,4618,4619,4620,4621,4622,4623,4624,4625,4626,4627,4628,4629,4630,4631,4632,4633,4634,4635,4636,4637,4638,4639,4640,4641,4642,4643,4644,4645,4646,4647 -LIGAND2_ATOMS = 4648,4649,4650,4651,4652,4653,4654,4655,4656,4657,4658,4659,4660,4661,4662,4663,4664,4665,4666,4667,4668,4669,4670,4671,4672,4673,4674,4675,4676,4677,4678,4679,4680,4681,4682,4683,4684,4685,4686,4687,4688,4689,4690,4691,4692,4693,4694,4695,4696,4697,4698,4699,4700,4701,4702,4703,4704,4705,4706,4707,4708 -LIGAND1_CM_ATOMS = 4577,4578,4579,4580,4581,4582,4583,4584,4585,4586,4587,4588,4589,4590,4591,4592,4593,4594,4595,4596,4597,4598,4599,4600,4601,4602,4603,4604,4605,4606,4607,4608,4609,4610,4611,4612,4613,4614,4615,4616,4617,4618,4619,4620,4621,4622,4623,4624,4625,4626,4627,4628,4629,4630,4631,4632,4633,4634,4635,4636,4637,4638,4639,4640,4641,4642,4643,4644,4645,4646,4647 -LIGAND2_CM_ATOMS = 4648,4649,4650,4651,4652,4653,4654,4655,4656,4657,4658,4659,4660,4661,4662,4663,4664,4665,4666,4667,4668,4669,4670,4671,4672,4673,4674,4675,4676,4677,4678,4679,4680,4681,4682,4683,4684,4685,4686,4687,4688,4689,4690,4691,4692,4693,4694,4695,4696,4697,4698,4699,4700,4701,4702,4703,4704,4705,4706,4707,4708 -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = 22,25,17 -ALIGN_LIGAND2_REF_ATOMS = 23,26,18 -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' diff --git a/atm/cdk8/scripts/final-lig-quote.list b/atm/cdk8/scripts/final-lig-quote.list deleted file mode 100644 index 0bbb6e5..0000000 --- a/atm/cdk8/scripts/final-lig-quote.list +++ /dev/null @@ -1,33 +0,0 @@ -"13 13" -"14 14" -"15 15" -"16 16" -"17 17" -"18 18" -"19 19" -"20 20" -"21 21" -"22 22" -"23 23" -"24 24" -"25 25" -"26 26" -"27 27" -"28 28" -"29 29" -"30 30" -"31 31" -"32 32" -"33 33" -"34 34" -"35 35" -"36 36" -"37 37" -"38 38" -"39 39" -"40 40" -"41 41" -"42 42" -"43 43" -"44 44" -"45 45" diff --git a/atm/cdk8/scripts/final-lig.list b/atm/cdk8/scripts/final-lig.list deleted file mode 100644 index 6f9dd70..0000000 --- a/atm/cdk8/scripts/final-lig.list +++ /dev/null @@ -1,33 +0,0 @@ -13 13 -14 14 -15 15 -16 16 -17 17 -18 18 -19 19 -20 20 -21 21 -22 22 -23 23 -24 24 -25 25 -26 26 -27 27 -28 28 -29 29 -30 30 -31 31 -32 32 -33 33 -34 34 -35 35 -36 36 -37 37 -38 38 -39 39 -40 40 -41 41 -42 42 -43 43 -44 44 -45 45 diff --git a/atm/cdk8/scripts/final-refatoms.list b/atm/cdk8/scripts/final-refatoms.list deleted file mode 100644 index 0f3f877..0000000 --- a/atm/cdk8/scripts/final-refatoms.list +++ /dev/null @@ -1,33 +0,0 @@ -14,18,11 14,18,11 -4,9,12 4,9,12 -4,9,12 4,9,12 -4,9,12 4,9,12 -4,9,12 4,9,12 -4,9,12 4,9,12 -4,9,12 4,9,12 -4,9,12 4,9,12 -4,9,10 4,9,10 -4,9,10 4,9,10 -4,9,10 4,9,10 -4,9,12 4,9,12 -4,9,12 4,9,12 -4,9,12 4,9,12 -4,9,10 4,9,10 -4,9,10 4,9,10 -4,9,10 4,9,10 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 -4,9,11 4,9,11 diff --git a/atm/cdk8/scripts/free_energies_template.sh b/atm/cdk8/scripts/free_energies_template.sh deleted file mode 100644 index a11b4e1..0000000 --- a/atm/cdk8/scripts/free_energies_template.sh +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash - -for pair in ; do - ( cd -${pair} && res=`./analyze.sh 20` && echo "$pair $res") -done diff --git a/atm/cdk8/scripts/ligands.list b/atm/cdk8/scripts/ligands.list deleted file mode 100644 index 1de494b..0000000 --- a/atm/cdk8/scripts/ligands.list +++ /dev/null @@ -1,33 +0,0 @@ -13 -14 -15 -16 -17 -18 -19 -20 -21 -22 -23 -24 -25 -26 -27 -28 -29 -30 -31 -32 -33 -34 -35 -36 -37 -38 -39 -40 -41 -42 -43 -44 -45 diff --git a/atm/cdk8/scripts/notes b/atm/cdk8/scripts/notes deleted file mode 100644 index 1cbb2a8..0000000 --- a/atm/cdk8/scripts/notes +++ /dev/null @@ -1,8 +0,0 @@ -#makes the list of ligands -/bin/ls -1 > ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list - -#finds the reference atoms -( cd ~/Dropbox/Merck_ATM_validation/cmet/005_atm/free_energy && for i in `cat ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do python ~/Dropbox/Merck_ATM_validation/self-rbfe/scripts/getrefatoms.py $i ; done ) > refatoms.list - -#some ligands do not have a L1.mol2 file -cd ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/002_ffengine/forcefield ; for i in `cat ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do if [ ! -f ${i}/L1.mol2 ] ; then (cd $i && ln -s L2.frcmod L1.frcmod && ln -s L2.mol2 L1.mol2 ) ; fi ; done diff --git a/atm/cdk8/scripts/notes~ b/atm/cdk8/scripts/notes~ deleted file mode 100644 index 3e37c2d..0000000 --- a/atm/cdk8/scripts/notes~ +++ /dev/null @@ -1,3 +0,0 @@ -/bin/ls -1 > /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list -( cd /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/cmet/005_atm/free_energy && for i in `cat /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do python /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/self-rbfe/scripts/getrefatoms.py $i ; done ) > refatoms.list -cd ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/002_ffengine/forcefield ; for i in `cat ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do if [ ! -f ${i}/L1.mol2 ] ; then (cd $i && ln -s L2.frcmod L1.frcmod && ln -s L2.mol2 L1.mol2 ) ; fi ; done diff --git a/atm/cdk8/scripts/prep_template.sh b/atm/cdk8/scripts/prep_template.sh deleted file mode 100644 index ce2be63..0000000 --- a/atm/cdk8/scripts/prep_template.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash -# -#SBATCH -J -#SBATCH --partition=gpu -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gpus=1 -#SBATCH --account=TG-MCB150001 -#SBATCH --no-requeue -#SBATCH -t 90:00:00 - - -. ~/miniconda3/bin/activate atm -for pair in ; do - jobname=-$pair - echo "Prepping $jobname" - ( cd ${jobname} && python /rbfe_structprep.py ${jobname}_asyncre.cntl ) || exit 1 -done diff --git a/atm/cdk8/scripts/refatoms-2.list b/atm/cdk8/scripts/refatoms-2.list deleted file mode 100644 index 811681c..0000000 --- a/atm/cdk8/scripts/refatoms-2.list +++ /dev/null @@ -1,33 +0,0 @@ -14,18,11 -4,9,12 -4,9,12 -4,9,12 -4,9,12 -4,9,12 -4,9,12 -4,9,12 -4,9,10 -4,9,10 -4,9,10 -4,9,12 -4,9,12 -4,9,12 -4,9,10 -4,9,10 -4,9,10 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 diff --git a/atm/cdk8/scripts/refatoms-quote.list b/atm/cdk8/scripts/refatoms-quote.list deleted file mode 100644 index 6aea996..0000000 --- a/atm/cdk8/scripts/refatoms-quote.list +++ /dev/null @@ -1,33 +0,0 @@ -"14,18,11 14,18,11" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,10 4,9,10" -"4,9,10 4,9,10" -"4,9,10 4,9,10" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,10 4,9,10" -"4,9,10 4,9,10" -"4,9,10 4,9,10" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" diff --git a/atm/cdk8/scripts/refatoms.list b/atm/cdk8/scripts/refatoms.list deleted file mode 100644 index 811681c..0000000 --- a/atm/cdk8/scripts/refatoms.list +++ /dev/null @@ -1,33 +0,0 @@ -14,18,11 -4,9,12 -4,9,12 -4,9,12 -4,9,12 -4,9,12 -4,9,12 -4,9,12 -4,9,10 -4,9,10 -4,9,10 -4,9,12 -4,9,12 -4,9,12 -4,9,10 -4,9,10 -4,9,10 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 -4,9,11 diff --git a/atm/cdk8/scripts/run-farm-4gpus-template.sh b/atm/cdk8/scripts/run-farm-4gpus-template.sh deleted file mode 100644 index 6a3fe84..0000000 --- a/atm/cdk8/scripts/run-farm-4gpus-template.sh +++ /dev/null @@ -1,40 +0,0 @@ -#!/bin/bash -# -# Example of a 4-GPU job on the farm that rsync's the job directory to scratch. -# Runs the job from scratch and rsync's back the results when done. -# -# -#SBATCH -J -#SBATCH --partition=farm -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:4 -#SBATCH --cpus-per-task=8 -#SBATCH --no-requeue -#SBATCH -t 30:00:00 - -echo "Running on $(hostname)" -jobname= -. ~/miniconda3/bin/activate atm - -srcdir=/nfs/sheenam-d/self-rbfe/cdk8/complexes -scratchdir=/scratch/${SLURM_JOB_ID} -mkdir -p ${scratchdir} - -rsync --exclude='slurm*.out' -avz ${srcdir}/${jobname} ${scratchdir}/ || exit 1 - -cd ${scratchdir}/${jobname} || exit 1 - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" >> nodefile -echo "localhost,0:1,1,CUDA,,/tmp" >> nodefile -echo "localhost,0:2,1,CUDA,,/tmp" >> nodefile -echo "localhost,0:3,1,CUDA,,/tmp" >> nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl || exit 1 - -cd .. -rsync --exclude='slurm*.out' -avz ${jobname} ${srcdir}/ || exit 1 -#rm -r ${scratchdir} diff --git a/atm/cdk8/scripts/run_template.sh b/atm/cdk8/scripts/run_template.sh deleted file mode 100644 index 6c960d4..0000000 --- a/atm/cdk8/scripts/run_template.sh +++ /dev/null @@ -1,22 +0,0 @@ -#!/bin/bash -# -#SBATCH -J -#SBATCH --partition=lab -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:1 -#SBATCH --cpus-per-task=2 -#SBATCH --no-requeue -#SBATCH -t 100:00:00 - -jobname= - -. ~/miniconda3/bin/activate atm -echo "Running on $(hostname)" - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" > nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl diff --git a/atm/cdk8/scripts/run_template.sh~ b/atm/cdk8/scripts/run_template.sh~ deleted file mode 100644 index 01cf267..0000000 --- a/atm/cdk8/scripts/run_template.sh~ +++ /dev/null @@ -1,23 +0,0 @@ -#!/bin/bash -# -#SBATCH -J -#SBATCH --partition=gpu-shared -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:1 -#SBATCH --cpus-per-task=2 -#SBATCH --account= -#SBATCH --no-requeue -#SBATCH -t 10:00:00 - -jobname= - -. ~/miniconda3/bin/activate atm -echo "Running on $(hostname)" - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" > nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl diff --git a/atm/cdk8/scripts/setup-atm.sh b/atm/cdk8/scripts/setup-atm.sh deleted file mode 100644 index e7541a1..0000000 --- a/atm/cdk8/scripts/setup-atm.sh +++ /dev/null @@ -1,167 +0,0 @@ -#!/bin/bash - -#load settings -work_dir=$(pwd) -scripts_dir=${work_dir}/scripts -. ${scripts_dir}/setup-settings.sh - -cd ${work_dir} || exit 1 - -#process each ligand pair -npairs=${#ligands[@]} -n=$(expr ${#ligands[@]} - 1) -for l in `seq 0 $n` ; do - - #return to main work directory for each ligand pair - cd ${work_dir} || exit 1 - - #ligands in ligand pair - ligpair=${ligands[$l]} - read -ra ligs <<< $ligpair - lig1=${ligs[0]} - lig2=${ligs[1]} - - echo "Processing ligand pair $lig1 $lig2 ..." - - #append to list of ligand pairs - if [ -z "$ligpreppairs" ] ; then - ligpreppairs="${lig1}-${lig2}" - else - ligpreppairs="${ligpreppairs} ${lig1}-${lig2}" - fi - - #creates system in complexes folder - jobname=${receptor}-${lig1}-${lig2} - mkdir -p ${work_dir}/complexes/${jobname} || exit 1 - cd ${work_dir}/complexes/${jobname} || exit 1 - - #creates simulation system - displs="" - for d in ${displacement[@]}; do - displs="$displs $d" - done - echo "Displacement vector: $displs" - - - ( -cat < tleap.cmd - - if [ ! -f ${jobname}.pdb ] ; then - tleap -f tleap.cmd || exit 1 - fi - - #search for the first ligand to find the size of the receptor - namereslig1=$( awk 'f{printf("%.3s", $8);f=0} /@ATOM/{f=1}' ${work_dir}/002_ffengine/forcefield/${lig1}/L1.mol2 ) || exit 1 - l1=$( awk "\$4 ~ /${namereslig1}/{print \$2}" < ${jobname}.pdb | head -1 ) || exit 1 - lig1start=$(expr $l1 - 1 ) - num_atoms_rcpt=$(expr $l1 - 1 ) - #retrieve number of atoms of the ligands from their mol2 files - num_atoms_lig1=$( awk 'NR==3{print $1}' ${work_dir}/002_ffengine/forcefield/${lig1}/L1.mol2 ) || exit 1 - num_atoms_lig2=$( awk 'NR==3{print $1}' ${work_dir}/002_ffengine/forcefield/${lig1}/L1.mol2 ) || exit 1 - lig2start=$( expr $num_atoms_rcpt + $num_atoms_lig1 ) - - #list of ligand atoms (starting from zero) assuming they are listed soon after the receptor - lig1end=$( expr $lig1start + $num_atoms_lig1 - 1 ) - lig1_atoms="" - for i in $( seq $lig1start $lig1end ); do - if [ -z "$lig1_atoms" ] ; then - lig1_atoms=$i - else - lig1_atoms="${lig1_atoms}, $i" - fi - done - lig2end=$( expr $lig2start + $num_atoms_lig2 - 1 ) - lig2_atoms="" - for i in $( seq $lig2start $lig2end ); do - if [ -z "$lig2_atoms" ] ; then - lig2_atoms=$i - else - lig2_atoms="${lig2_atoms}, $i" - fi - done - echo "atoms of $lig1 are $lig1_atoms" - echo "atoms of $lig2 are $lig2_atoms" - - #ligand alignment reference atoms - refpair=${ref_atoms[$l]} - read -ra ref <<< $refpair - ref_atoms1a="${ref[0]}" - ref_atoms2a="${ref[1]}" - #split each list of ref atoms such as 1,2,3 on the commas and shift by 1 - IFS=',' - read -ra ref1 <<< "${ref_atoms1a}" - ref_atoms1="" - ref_atoms1_g="" - for i in ${ref1[@]}; do - #i1=$( expr $i - 1 ) - #reference atoms are already shifted - i1=$( expr $i - 0) - i2=$( expr $i1 + $lig1start ) - if [ -z "$ref_atoms1" ] ; then - ref_atoms1=$i1 - ref_atoms1_g=$i2 - else - ref_atoms1="${ref_atoms1}, $i1" - ref_atoms1_g="${ref_atoms1_g}, $i2" - - fi - done - read -ra ref2 <<< "${ref_atoms2a}" - ref_atoms2="" - for i in ${ref2[@]}; do - #i1=$( expr $i - 1 ) - #reference atoms are already shifted - i1=$( expr $i - 0 ) - i2=$( expr $i1 + $lig2start ) - if [ -z "$ref_atoms2" ] ; then - ref_atoms2=$i1 - ref_atoms2_g=$i2 - else - ref_atoms2="${ref_atoms2}, $i1" - ref_atoms2_g="${ref_atoms2_g}, $i2" - fi - done - unset IFS - echo "the reference alignment atoms (mol indexes) for $lig1 are $ref_atoms1" - echo "the reference alignment atoms (mol indexes) for $lig2 are $ref_atoms2" - echo "the reference alignment atoms (global indexes) for $lig1 are $ref_atoms1_g" - echo "the reference alignment atoms (global indexes) for $lig2 are $ref_atoms2_g" - - #builds mintherm, mdlambda scripts - replstring="s##${jobname}# ; s##${displacement[0]}# ; s##${displacement[1]}# ; s##${displacement[2]}# ; s##${ref_atoms1}# ; s##${ref_atoms2}# ; s##${vsite_rcpt_atoms}# ; s##${restr_atoms}# ; s##${ligresid[0]}# ; s##${ligresid[1]}# ; s##${lig1_atoms}# ; s##${lig2_atoms}# ; s##$lig1_cmatom# ; s##$lig2_cmatom# " - sed "${replstring}" < ${work_dir}/scripts/asyncre_template.cntl > ${jobname}_asyncre.cntl || exit 1 - - #copy runopenmm, nodefile, slurm files, etc - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run_template.sh > ${work_dir}/complexes/${jobname}/run.sh - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run-farm-4gpus-template.sh > ${work_dir}/complexes/${jobname}/run-farm-4gpus.sh - cp ${work_dir}/scripts/analyze.sh ${work_dir}/scripts/uwham_analysis.R ${work_dir}/complexes/${jobname}/ - -done - -#prepare prep script -sed "s##${receptor}# ; s##${ligpreppairs}# ; s##${asyncre_dir}#g " < ${work_dir}/scripts/prep_template.sh > ${work_dir}/complexes/prep.sh -#prepare free energy calculation script -sed "s##${receptor}# ; s##${ligpreppairs}# " < ${work_dir}/scripts/free_energies_template.sh > ${work_dir}/complexes/free_energies.sh diff --git a/atm/cdk8/scripts/setup-atm.sh~ b/atm/cdk8/scripts/setup-atm.sh~ deleted file mode 100644 index 158b819..0000000 --- a/atm/cdk8/scripts/setup-atm.sh~ +++ /dev/null @@ -1,213 +0,0 @@ -#!/bin/bash - -#load settings -work_dir=$(pwd) -scripts_dir=${work_dir}/scripts -. ${scripts_dir}/setup-settings.sh - -cd ${work_dir} || exit 1 - - - -#process each ligand pair -npairs=${#ligands[@]} -n=$(expr ${#ligands[@]} - 1) -for l in `seq 0 $n` ; do - - #return to main work directory for each ligand pair - cd ${work_dir} || exit 1 - - #ligands in ligand pair - ligpair=${ligands[$l]} - read -ra ligs <<< $ligpair - lig1=${ligs[0]} - lig2=${ligs[1]} - - echo "Processing ligand pair $lig1 $lig2 ..." - - #append to list of ligand pairs - if [ -z "$ligpreppairs" ] ; then - ligpreppairs="${lig1}-${lig2}" - else - ligpreppairs="${ligpreppairs} ${lig1}-${lig2}" - fi - -#assign GAFF2 parameters to ligands - cd ${work_dir}/ligands || exit 1 - for lig in $lig1 $lig2 ; do - if [ ! -f ${lig}-p.mol2 ] ; then - charge=$( awk 'BEGIN{charge = 0} ; NF == 9 {charge += $9} ; END {if (charge >= 0) {print int(charge + 0.5)} else {print int(charge - 0.5)}}' < ${lig}.mol2 ) || exit 1 - echo "antechamber -pl 15 -fi mol2 -fo mol2 -i ${lig}.mol2 -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} " - antechamber -pl 15 -fi mol2 -fo mol2 -i ${lig}.mol2 -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} || exit 1 - echo "parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2" - parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2 || exit 1 - fi - done - - #creates system in complexes folder - jobname=${receptor}-${lig1}-${lig2} - mkdir -p ${work_dir}/complexes/${jobname} || exit 1 - cd ${work_dir}/complexes/${jobname} || exit 1 - - #creates simulation system - displs="" - for d in ${displacement[@]}; do - displs="$displs $d" - done - echo "Displacement vector: $displs" - - - ( -cat < tleap.cmd - - if [ ! -f ${jobname}.pdb ] ; then - tleap -f tleap.cmd || exit 1 - fi - #convert list of resids of receptor into Calpha atom indexes - #these atoms are restrained. - #Indexes are shifted by 1 as they are expected to start from 0 in the OpenMM scripts - calpha_atoms=$( awk '/^ATOM/ && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - unset restr_atoms - for i in $calpha_atoms; do - i1=$( expr $i - 1 ) - if [ -z "$restr_atoms" ] ; then - restr_atoms=$i1 - else - restr_atoms="${restr_atoms}, $i1" - fi - done - echo "Indexes of the Calpha atoms:" - echo "$restr_atoms" - - #get the list of receptor atoms that define the centroid of the binding site - calphascm=() - n=0 - for res in ${vsite_rcpt_residues[@]}; do - i=$( awk -v resid=$res '/^ATOM/ && $5 == resid && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - calphascm[$n]=$i - n=$(expr $n + 1) - done - unset vsite_rcpt_atoms - for i in ${calphascm[@]}; do - i1=$( expr $i - 1 ) - if [ -z "$vsite_rcpt_atoms" ] ; then - vsite_rcpt_atoms=$i1 - else - vsite_rcpt_atoms="${vsite_rcpt_atoms}, $i1" - fi - done - echo "Vsite receptor atoms:" - echo "$vsite_rcpt_atoms" - - #search for the first ligand to find the size of the receptor - namereslig1=$( awk 'f{printf("%.3s", $8);f=0} /@ATOM/{f=1}' ${work_dir}/ligands/${lig1}.mol2 ) || exit 1 - l1=$( awk "\$4 ~ /${namereslig1}/{print \$2}" < ${jobname}.pdb | head -1 ) || exit 1 - lig1start=$(expr $l1 - 1 ) - num_atoms_rcpt=$(expr $l1 - 1 ) - #retrieve number of atoms of the ligands from their mol2 files - num_atoms_lig1=$( awk 'NR==3{print $1}' ${work_dir}/ligands/${lig1}.mol2 ) || exit 1 - num_atoms_lig2=$( awk 'NR==3{print $1}' ${work_dir}/ligands/${lig2}.mol2 ) || exit 1 - lig2start=$( expr $num_atoms_rcpt + $num_atoms_lig1 ) - - #list of ligand atoms (starting from zero) assuming they are listed soon after the receptor - lig1end=$( expr $lig1start + $num_atoms_lig1 - 1 ) - lig1_atoms="" - for i in $( seq $lig1start $lig1end ); do - if [ -z "$lig1_atoms" ] ; then - lig1_atoms=$i - else - lig1_atoms="${lig1_atoms}, $i" - fi - done - lig2end=$( expr $lig2start + $num_atoms_lig2 - 1 ) - lig2_atoms="" - for i in $( seq $lig2start $lig2end ); do - if [ -z "$lig2_atoms" ] ; then - lig2_atoms=$i - else - lig2_atoms="${lig2_atoms}, $i" - fi - done - echo "atoms of $lig1 are $lig1_atoms" - echo "atoms of $lig2 are $lig2_atoms" - - #ligand alignment reference atoms - refpair=${ref_atoms[$l]} - read -ra ref <<< $refpair - ref_atoms1a="${ref[0]}" - ref_atoms2a="${ref[1]}" - #split each list of ref atoms such as 1,2,3 on the commas and shift by 1 - IFS=',' - read -ra ref1 <<< "${ref_atoms1a}" - ref_atoms1="" - ref_atoms1_g="" - for i in ${ref1[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig1start ) - if [ -z "$ref_atoms1" ] ; then - ref_atoms1=$i1 - ref_atoms1_g=$i2 - else - ref_atoms1="${ref_atoms1}, $i1" - ref_atoms1_g="${ref_atoms1_g}, $i2" - - fi - done - read -ra ref2 <<< "${ref_atoms2a}" - ref_atoms2="" - for i in ${ref2[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig2start ) - if [ -z "$ref_atoms2" ] ; then - ref_atoms2=$i1 - ref_atoms2_g=$i2 - else - ref_atoms2="${ref_atoms2}, $i1" - ref_atoms2_g="${ref_atoms2_g}, $i2" - fi - done - unset IFS - echo "the reference alignment atoms (mol indexes) for $lig1 are $ref_atoms1" - echo "the reference alignment atoms (mol indexes) for $lig2 are $ref_atoms2" - echo "the reference alignment atoms (global indexes) for $lig1 are $ref_atoms1_g" - echo "the reference alignment atoms (global indexes) for $lig2 are $ref_atoms2_g" - - #lig cm atoms (first reference atom) - lig1_cmatom=$( expr ${ref1[0]} - 1 + $lig1start )"," - lig2_cmatom=$( expr ${ref2[0]} - 1 + $lig2start )"," - echo "the CM atom for $lig1 is (global index) $lig1_cmatom" - echo "the CM atom for $lig2 is (global index) $lig2_cmatom" - - #builds mintherm, mdlambda scripts - replstring="s##${jobname}# ; s##${displacement[0]}# ; s##${displacement[1]}# ; s##${displacement[2]}# ; s##${ref_atoms1}# ; s##${ref_atoms2}# ; s##${vsite_rcpt_atoms}# ; s##${restr_atoms}# ; s##${ligresid[0]}# ; s##${ligresid[1]}# ; s##${lig1_atoms}# ; s##${lig2_atoms}# ; s##$lig1_cmatom# ; s##$lig2_cmatom# " - sed "${replstring}" < ${work_dir}/scripts/asyncre_template.cntl > ${jobname}_asyncre.cntl || exit 1 - - #copy runopenmm, nodefile, slurm files, etc - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run_template.sh > ${work_dir}/complexes/${jobname}/run.sh - - cp ${work_dir}/scripts/analyze.sh ${work_dir}/scripts/uwham_analysis.R ${work_dir}/complexes/${jobname}/ - -done - -#prepare prep script -sed "s##${receptor}# ; s##${ligpreppairs}# ; s##${asyncre_dir}#g " < ${work_dir}/scripts/prep_template.sh > ${work_dir}/complexes/prep.sh -#prepare free energy calculation script -sed "s##${receptor}# ; s##${ligpreppairs}# " < ${work_dir}/scripts/free_energies_template.sh > ${work_dir}/complexes/free_energies.sh diff --git a/atm/cdk8/scripts/setup-settings.sh b/atm/cdk8/scripts/setup-settings.sh deleted file mode 100644 index 26a6061..0000000 --- a/atm/cdk8/scripts/setup-settings.sh +++ /dev/null @@ -1,88 +0,0 @@ -#basename for jobs -basename=cdk8 - -#path to ASyncRE -asyncre_dir=~/AToM-OpenMM - -#basename of the receptor pdb file (processed for amber using pdb4amber) -receptor=protein -#number of atoms of the protein receptor not including water - -#basenames of the ligand pairs (.mol2 format expected) -#with their reference alignment atoms - -ligands=( -"13 13" -"14 14" -"15 15" -"16 16" -"17 17" -"18 18" -"19 19" -"20 20" -"21 21" -"22 22" -"23 23" -"24 24" -"25 25" -"26 26" -"27 27" -"28 28" -"29 29" -"30 30" -"31 31" -"32 32" -"33 33" -"34 34" -"35 35" -"36 36" -"37 37" -"38 38" -"39 39" -"40 40" -"41 41" -"42 42" -"43 43" -"44 44" -"45 45" -) - -ref_atoms=( -"14,18,11 14,18,11" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,10 4,9,10" -"4,9,10 4,9,10" -"4,9,10 4,9,10" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,12 4,9,12" -"4,9,10 4,9,10" -"4,9,10 4,9,10" -"4,9,10 4,9,10" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -"4,9,11 4,9,11" -) - -#displacement vector -displacement=("66.17, 3.13, 0.41" ) - diff --git a/atm/cdk8/scripts/setup-settings.sh~ b/atm/cdk8/scripts/setup-settings.sh~ deleted file mode 100644 index 9b67750..0000000 --- a/atm/cdk8/scripts/setup-settings.sh~ +++ /dev/null @@ -1,77 +0,0 @@ -#basename for jobs -basename=cmet - -#path to ASyncRE -asyncre_dir=~/AToM-OpenMM - -#basename of the receptor pdb file (processed for amber using pdb4amber) -receptor=protein -#number of atoms of the protein receptor not including water - -#basenames of the ligand pairs (.mol2 format expected) -#with their reference alignment atoms - - - - -ligands=( "CHEMBL3402741-400 CHEMBL3402741-400" - "CHEMBL3402756-2.7 CHEMBL3402756-2.7" - "CHEMBL3402763-90 CHEMBL3402763-90" - "CHEMBL3402764-90 CHEMBL3402764-90" - "CHEMBL3402742-23 CHEMBL3402742-23" - "CHEMBL3402743-42 CHEMBL3402743-42" - "CHEMBL3402758-10 CHEMBL3402758-10" - "CHEMBL3402760-1 CHEMBL3402760-1" - "CHEMBL3402762-1 CHEMBL3402762-1" - "CHEMBL3402744-300 CHEMBL3402744-300" - "CHEMBL3402745-200 CHEMBL3402745-200" - "CHEMBL3402752-30000 CHEMBL3402752-30000" - "CHEMBL3402757-6.5 CHEMBL3402757-6.5" - "CHEMBL3402748-5300 CHEMBL3402748-5300" - "CHEMBL3402747-3400 CHEMBL3402747-3400" - "CHEMBL3402749-500 CHEMBL3402749-500" - "CHEMBL3402751-2100 CHEMBL3402751-2100" - "CHEMBL3402755-4200 CHEMBL3402755-4200" - "CHEMBL3402750-400 CHEMBL3402750-400" - "CHEMBL3402754-40 CHEMBL3402754-40" - "CHEMBL3402753-200 CHEMBL3402753-200" - "CHEMBL3402761-1 CHEMBL3402761-1" - "CHEMBL3402759-5.7 CHEMBL3402759-5.7" - "CHEMBL3402765-11-charged-pKa-8.1 CHEMBL3402765-11-charged-pKa-8.1" - ) - - - -ref_atoms=("23,26,18 23,26,18" - "24,27,19 24,27,19" - "23,26,18 23,26,18" - "21,24,16 21,24,16" - "21,24,16 21,24,16" - "21,24,16 21,24,16" - "24,27,19 24,27,19" - "24,27,19 24,27,19" - "24,27,19 24,27,19" - "16,19,11 16,19,11" - "17,20,12 17,20,12" - "17,20,12 17,20,12" - "24,27,19 24,27,19" - "16,19,11 16,19,11" - "17,20,12 17,20,12" - "17,20,12 17,20,12" - "17,20,12 17,20,12" - "18,21,13 18,21,13" - "17,20,12 17,20,12" - "18,21,13 18,21,13" - "18,21,13 18,21,13" - "3,30,8 3,30,8" - "34,7,12 34,7,12" - "34,7,12 34,7,12") - - -#displacement vector -displacement=("-20.0" "0.0" "-20.0") - -#residue ids of the receptor that define the center of the binding site -#IMP::::::::::: same as what Meastro shows, setup-settings will do the math -vsite_rcpt_residues=( 347 366 708 1467 1494 1500 1521 1538 1560 1577 1584 2303 2327 2525 2535 2594 2657 2678 ) - diff --git a/atm/cdk8/scripts/uwham_analysis.R b/atm/cdk8/scripts/uwham_analysis.R deleted file mode 100644 index 4aea0b4..0000000 --- a/atm/cdk8/scripts/uwham_analysis.R +++ /dev/null @@ -1,382 +0,0 @@ -# cat r*/*.out > data -# R CMD BATCH uwham_analysis.R - -#.libPaths("/home/emilio/R/x86_64-pc-linux-gnu-library/3.0/") -library("UWHAM") - -bias.fcn <- function(epert, lam1, lam2, alpha, u0, w0){ -# This is for the bias ilogistic potential -# (lambda2-lambda1) ln[1+exp(-alpha (u-u0))]/alpha + lambda2 u + w0 - ebias1 <- 0*epert - if (alpha > 0) { - ee <- 1 + exp(-alpha*(epert-u0)) - ebias1 <- (lam2 - lam1)*log(ee)/alpha - } - ebias1 + lam2*epert + w0 -} - -dbias.fcn <- function(epert, lam1, lam2, alpha, u0, w0){ -# This is the derivative of the bias ilogistic potential -# (lambda2-lambda1)/(1+exp(-alpha (u-u0))) + lambda2 - ee <- 1. + exp(-alpha*(epert-u0)) - (lam2 - lam1)/ee + lam1 -} - - -npot.fcn <- function(e0,epert, bet, lam1, lam2, alpha, u0, w0){ -# This is the negative reduced energy -# -beta*(U0+bias) - -bet*(e0 + bias.fcn(epert, lam1, lam2, alpha, u0, w0)) -} - -uwham.r <- function(label,logQ,ufactormax,ufactormin=1){ - n <- dim(logQ)[1] - m <- dim(logQ)[2] - iniz <- array(0,dim=m) - uf <- ufactormax - while(uf >= ufactormin & uf >= 1){ - mask <- seq(1,n,trunc(uf)) - out <- uwham(label=label[mask], logQ=neg.pot[mask,],init=iniz) - show(uf) - iniz <- out$ze - uf <- uf/2 - } - out$mask <- mask - out -} - -histw <- -function (x, w, xaxis, xmin, xmax, ymax, bar = TRUE, add = FALSE, - col = "black", dens = TRUE) -{ - nbin <- length(xaxis) - xbin <- cut(x, breaks = xaxis, include.lowest = T, labels = 1:(nbin - 1)) - y <- tapply(w, xbin, sum) - y[is.na(y)] <- 0 - y <- y/sum(w) - if (dens) - y <- y/(xaxis[-1] - xaxis[-nbin]) - if (!add) { - plot.new() - plot.window(xlim = c(xmin, xmax), ylim = c(0, ymax)) - axis(1, pos = 0) - axis(2, pos = xmin) - } - if (bar == 1) { - rect(xaxis[-nbin], 0, xaxis[-1], y) - } - else { - xval <- as.vector(rbind(xaxis[-nbin], xaxis[-1])) - yval <- as.vector(rbind(y, y)) - lines(c(min(xmin, xaxis[1]), xval, max(xmax, xaxis[length(xaxis)])), - c(0, yval, 0), lty = "11", lwd = 2, col = col) - } - invisible() - list(y = y, breaks = xaxis) -} - -gappenalty <- function ( pertE, threshold) { - #detect gaps in perturbation energy distribution - #and returns an error penalty - badcount = 0 - lowcountfactor = 0.1 #10% of expected value if uniform distribution - - penalty = 0 - badgap = FALSE - lowgap = FALSE - umax <- max(pertE) - umin <- min(pertE) - nbins <- ceiling((umax-umin)/threshold) - br <- umin + threshold*(0:nbins) - lowcount = lowcountfactor*length(pertE)/nbins - hs <- hist(data1$pertE,plot=FALSE,breaks=br); - cc <- hs$counts[2:(nbins-1)] #remove edges - bad <- (cc <= badcount) - #finds two or more consecutive bad occupancy bins - it <- match(TRUE, bad) - if (! is.na(it) && it+1 <= length(cc)){ - if ( bad[it+1] ) { - badgap = TRUE - } - } - #finds two or more consecutive low occupancy bins - low <- (cc <= lowcount) - it <- match(TRUE, low) - if (! is.na(it) && it+1 <= length(cc)){ - if ( low[it+1] ) { - lowgap = TRUE - } - } - - if ( badgap ) { - penalty <- threshold - }else{ - if(lowgap){ - penalty <- 0.1*threshold - } - } - penalty -} - -intpenalty <- function ( dg1, dg2, threshold, factor) { - max(0, factor*( max(dg1,dg2)-threshold )) -} - -args <- commandArgs(trailingOnly = F) -jobname <- sub("-","",args[length(args)-2]) -mintimeid <- strtoi(sub("-","",args[length(args)-1])) -maxtimeid <- strtoi(sub("-","",args[length(args) ])) - -mintimeid -maxtimeid - -#define states -tempt <- c( 300 ) -bet <- 1.0/(0.001986209*tempt) -directn <-c( 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1 ) -intermd <-c( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ) -lambda1 <-c(0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 ) -lambda2 <-c(0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00 ) -alpha <-c(0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10 ) -u0 <-c(110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110. ) -w0 <-c(0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 ) - -nstates <- length(lambda1) -leg1istate <- which(intermd==1)[1] -leg2istate <- which(intermd==1)[2] - -colnames <- c("stateid", "temperature", "direction", "lambda1", "lambda2", "alpha", "u0", "w0", "potE", "pertE") -datafiles <- sprintf("r%d/%s.out",seq(0,length(lambda1)-1),jobname) -nfiles <- length(datafiles) -data <- read.table(datafiles[1]) -colnames(data) <- colnames -data$timeid <- 1:length(data$stateid) -for ( i in 2:nfiles) { - t <- read.table(datafiles[i]) - colnames(t) <- colnames - t$timeid <- 1:length(t$stateid) - data <- rbind(data,t) -} -data$bet <- 1.0/(0.001986209*data$temperature) -nsamples <- length(data$stateid) -samplesperreplica <- as.integer(nsamples/nstates) - - -#LEG1 - -data1 <- subset(data, stateid <= leg1istate - 1 & timeid >= mintimeid & timeid <= maxtimeid ) -mtempt <- length(bet) -leg1stateids <- 1:leg1istate -leg1stateids -mlam <- length(leg1stateids) -mlam -m <- mlam*mtempt -N <- length(data1$stateid) - -#extract U0 values as U-bias -#this is relevant only if the states are at different temperatures -e0 <- data1$potE -for (i in 1:N) { - e0[i] <- e0[i] - bias.fcn(data1$pertE[i],data1$lambda1[i],data1$lambda2[i],data1$alpha[i],data1$u0[i],data1$w0[i]) -} - -neg.pot <- matrix(0, N,m) -sid <- 1 -# note the order of (be,te) -for (be in leg1stateids ) { - for (te in 1:mtempt) { - neg.pot[,sid] <- npot.fcn(e0=e0,data1$pertE,bet[te],lambda1[be],lambda2[be],alpha[be],u0[be],w0[be]) - sid <- sid + 1 - } -} - -#the alchemical state indexes start with 0, UWHAM's state labels start with 1 -statelabels <- data1$stateid + 1 - -#runs UWHAM -out <- uwham.r(label=statelabels, logQ=neg.pot,ufactormax=1,ufactormin=1) -ze <- matrix(out$ze, nrow=mtempt, ncol=mlam) -dgprofile1 <- -ze/bet -dgprofile1 -ve <- matrix(out$ve, nrow=mtempt, ncol=mlam) -ddgprofile1 <- sqrt(ve)/bet -ddgprofile1 - -dgbind1 <- (-ze[,mlam]/bet[]) - (-ze[,1]/bet[]) -ddgbind1 <- sqrt(ve[,mlam]+ve[,1])/bet - -#detect gap in perturbation energy distribution -threshold <- nstates/bet #something like kT/DeltaLambda -ddgbind1 <- ddgbind1 -pnltygap1 <- gappenalty(data1$pertE, threshold) - -dgbind1 -ddgbind1 -pnltygap1 - - -#estimate p0(u) lambda0 for leg 1 -#uses a gaussian kernel estimator for each sample: g(u-uj) -#p0(u) = sum_j W0(j) g(u-uj) -#dp0(u)/du = (-1/sigma^2) sum_j W0(j) (u-uj) g(u-uj) -#and lambda0(u) = kbT d ln p0(u)/du = kbT (dp0(u)/du)/(p0(u)) -ux <- seq(from = -20, to = 180, by = 5) -sigma <- 3.0 -norm <- 1./sqrt(2.*pi*sigma**2) -sigma2 <- sigma**2 -gg <- function(x, y, norm, s2){ norm*exp(-(x-y)**2/(2.*s2)) } -#matrix of M rows (u grid points) and N columns (samples) -gm <- outer(ux, data1$pertE, FUN = gg, norm, sigma2) -#this gives a column vector of p0(u) values for each u grid point -p0 <- gm %*% (out$W[,1]/N) -#do the same for derivative -ggd <- function(x, y, norm, s2){ ((y-x)/s2)*norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = ggd, norm, sigma2) -dp0 <- gm %*% (out$W[,1]/N) -plot(ux, log(p0), type = "l", xlab = "u [kcal/mol]", ylab="log(p0(u))") -plot(ux, (dp0/p0)/bet, type="l", xlab = "u [kcal/mol]", ylab="lmbf(u) = kT*dlog(p0)/du") -for ( i in leg1stateids ) { - dbf <- dbias.fcn(ux, lambda1[i], lambda2[i], alpha[i], u0[i], w0[i]) - lines(ux, dbf) -} - -#get plain be histograms at first temperature -umin <- min(data1$pertE) -umax <- max(data1$pertE) -hs <- hist(data1$pertE[ data1$stateid == mlam-1 ],plot=FALSE,breaks=10); -pmax = 1.2*max(hs$density) -plot(hs$mids,hs$density,type="l",xlim=c(umin,umax),ylim=c(0,pmax), xlab="u [kcal/mol]", ylab = "p_lambda(u) [kcal/mol]^-1"); -for ( i in 1:mlam ){ - hs <- hist(data1$pertE[ data1$stateid == i-1 ],plot=FALSE,breaks=10); - lines(hs$mids,hs$density); - outp <- cbind(hs$mids,hs$density); - write(t(outp),file=sprintf("p-%d.dat",i-1),ncol=2) -} - - - - -#LEG2 - -data1 <- subset(data, stateid >= leg2istate - 1 & timeid >= mintimeid & timeid <= maxtimeid ) -mtempt <- length(bet) -leg2stateids <- seq(from=nstates, to=leg2istate, by=-1) -leg2stateids -mlam <- length(leg2stateids ) -mlam -m <- mlam*mtempt -N <- length(data1$stateid) - -#extract U0 values as U-bias -#this is relevant only if the states are at different temperatures -e0 <- data1$potE -for (i in 1:N) { - e0[i] <- e0[i] - bias.fcn(data1$pertE[i],data1$lambda1[i],data1$lambda2[i],data1$alpha[i],data1$u0[i],data1$w0[i]) -} - -neg.pot <- matrix(0, N,m) -sid <- 1 -# note the order of (be,te) -for (be in leg2stateids ) { - for (te in 1:mtempt) { - neg.pot[,sid] <- npot.fcn(e0=e0,data1$pertE,bet[te],lambda1[be],lambda2[be],alpha[be],u0[be],w0[be]) - sid <- sid + 1 - } -} - -#the alchemical state indexes in leg2 run backward -statelabels <- nstates - data1$stateid - -#runs UWHAM -out <- uwham.r(label=statelabels, logQ=neg.pot,ufactormax=1,ufactormin=1) -ze <- matrix(out$ze, nrow=mtempt, ncol=mlam) -dgprofile2 <- -ze/bet -dgprofile2 -ve <- matrix(out$ve, nrow=mtempt, ncol=mlam) -ddgprofile2 <- sqrt(ve)/bet -ddgprofile2 - -dgbind2 <- (-ze[,mlam]/bet[]) - (-ze[,1]/bet[]) -ddgbind2 <- sqrt(ve[,mlam]+ve[,1])/bet - -#detect gap in perturbation energy distribution -threshold <- nstates/bet #something like kT/DeltaLambda -ddgbind2 <- ddgbind2 -pnltygap2 <- gappenalty(data1$pertE, threshold) - -dgbind2 -ddgbind2 -pnltygap2 - - -#estimate p0(u) lambda0 for leg 2 -ux <- seq(from = -20, to = 180, by = 5) -sigma <- 3.0 -norm <- 1./sqrt(2.*pi*sigma**2) -sigma2 <- sigma**2 -gg <- function(x, y, norm, s2){ norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = gg, norm, sigma2) -p0 <- gm %*% (out$W[,1]/N) -ggd <- function(x, y, norm, s2){ ((y-x)/s2)*norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = ggd, norm, sigma2) -dp0 <- gm %*% (out$W[,1]/N) -plot(ux, log(p0), type = "l", xlab = "u [kcal/mol]", ylab="log(p0(u))") -plot(ux, (dp0/p0)/bet, type="l", xlab = "u [kcal/mol]", ylab="lmbf(u) = kT*dlog(p0)/du") -for ( i in leg2stateids ) { - dbf <- dbias.fcn(ux, lambda1[i], lambda2[i], alpha[i], u0[i], w0[i]) - lines(ux, dbf) -} - - - - - -#free energy difference -dgb <- dgbind1 - dgbind2 -ddgbind1 <- ddgbind1 + pnltygap1 -ddgbind2 <- ddgbind2 + pnltygap2 -ddgb <- sqrt(ddgbind2*ddgbind2 + ddgbind1*ddgbind1) -#apply penalty for large alchemical intermediate free energy. 0.1 kcal/mol -#additional error estimate for each kcal/mol beyond 30 kcal/mol -pnltyint <- intpenalty(dgbind1, dgbind2, 30.0, 0.1) -ddgb <- ddgb + pnltyint -maxsamples <- min(maxtimeid, samplesperreplica) -result <- sprintf("DDGb = %f +- %f range %d %d maxDGint %f penaltyoverlap %f penaltyintermediate %f", dgb, min(5.0,ddgb), mintimeid, maxsamples, max(dgbind1, dgbind2), max(pnltygap1,pnltygap2), pnltyint) -write(result, "") -#noquote(result) - -#get plain be histograms at first temperature -umin <- min(data1$pertE) -umax <- max(data1$pertE) -hs <- hist(data1$pertE[ data1$stateid == leg2istate - 1 ],plot=FALSE,breaks=10); -pmax = 1.2*max(hs$density) -plot(hs$mids,hs$density,type="l",xlim=c(umin,umax),ylim=c(0,pmax), xlab="u [kcal/mol]", ylab = "p_lambda(u) [kcal/mol]^-1"); -for ( i in nstates:leg2istate ){ - hs <- hist(data1$pertE[ data1$stateid == i-1 ],plot=FALSE,breaks=10); - lines(hs$mids,hs$density); - outp <- cbind(hs$mids,hs$density); - write(t(outp),file=sprintf("p-%d.dat",i-1),ncol=2) -} - - -#plot free energy profile -ns1 <- length(leg1stateids) -ns2 <- length(leg2stateids) -ns <- ns1 + ns2 -off <- dgb -#wf1 and wf2 are Wlambda(0) values to remove the artificial non-monotonic -#behavior that cancels out when the two legs are subtracted -wf1 <- dgprofile1 -for ( i in leg1stateids ){ - wf1[i] <- bias.fcn(0., lambda1[i], lambda2[i], alpha[i], u0[i], w0[i]) -} -wf2 <- dgprofile2 -for ( i in 1:ns2 ){ - j <- ns1 + i - wf2[i] <- bias.fcn(0., lambda1[j], lambda2[j], alpha[j], u0[j], w0[j]) -} -g <- c( dgprofile1-wf1, dgprofile2[(ns2-1):1]-wf2[(ns2-1):1]+off) -lmbd <- seq(from = 0., to = 1., length.out = ns1 + ns2 - 1) -plot(lmbd, g, type="l", xlab="lambda", ylab="DDGb(lambda) [kcal/mol]") -outp <- cbind(lmbd,g); -write(t(outp),file="dglambda.dat",ncol=2) diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402741-400/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402741-400/ligand.sdf deleted file mode 100644 index a00fdab..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402741-400/ligand.sdf +++ /dev/null @@ -1,157 +0,0 @@ -CHEMBL3402741_400 - RDKit 3D - - 71 73 0 0 1 0 0 0 0 0999 V2000 - 24.3934 31.0600 48.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5318 32.4351 47.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8474 33.1258 47.9679 N 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5614 33.7965 46.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9647 34.3057 47.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7058 34.0801 49.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9918 33.4384 50.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0659 34.3430 51.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1175 33.9028 52.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3859 33.9251 53.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4468 34.3252 54.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2712 33.4382 54.5535 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1060 33.1249 55.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1478 33.1259 56.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9046 32.7376 58.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6221 32.3505 58.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5763 32.3408 57.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1645 31.9343 58.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8549 30.5223 57.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5510 30.2568 56.4647 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2595 29.1097 55.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1563 27.8215 56.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1073 27.8033 58.3756 S 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2026 29.5875 58.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6464 29.8843 59.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9915 28.9833 54.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6332 29.8252 53.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4012 29.7031 52.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5163 28.7296 51.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2446 28.5625 50.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1055 29.1560 49.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8607 27.8802 52.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9971 26.9398 52.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4627 25.9229 52.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1083 28.0139 54.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8257 32.7275 56.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5731 30.4984 47.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1797 31.1335 49.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3026 30.4604 48.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5871 32.2964 46.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7064 33.1249 47.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6370 33.0231 45.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9021 34.5928 46.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5048 34.6092 46.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5529 33.5272 47.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9289 35.1715 47.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7289 34.3265 49.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1999 34.9802 48.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9440 33.2598 50.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4418 32.4741 50.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0877 34.3355 51.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8319 35.3723 51.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4685 33.2708 53.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1545 33.4074 56.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7114 32.7470 58.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4449 32.0462 59.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0051 32.1810 59.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4401 32.5650 57.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5363 26.9752 56.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1120 27.6206 57.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3227 30.5828 53.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9142 30.3790 51.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8121 28.8229 48.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1452 28.8590 49.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0323 30.2450 49.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8022 26.3401 53.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2616 25.3568 53.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8754 25.2286 52.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6031 27.3567 54.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0158 32.7074 55.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4631 32.3739 48.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 37 1 0 - 1 38 1 0 - 1 39 1 0 - 2 3 1 0 - 2 40 1 0 - 2 41 1 0 - 3 4 1 0 - 3 6 1 0 - 3 71 1 0 - 4 5 1 0 - 4 42 1 0 - 4 43 1 0 - 5 44 1 0 - 5 45 1 0 - 5 46 1 0 - 6 7 1 0 - 6 47 1 0 - 6 48 1 0 - 7 8 1 0 - 7 49 1 0 - 7 50 1 0 - 8 9 1 0 - 8 51 1 0 - 8 52 1 0 - 9 10 1 0 - 10 11 2 0 - 10 12 1 0 - 12 13 1 0 - 12 53 1 0 - 13 14 2 0 - 13 36 1 0 - 14 15 1 0 - 14 54 1 0 - 15 16 2 0 - 15 55 1 0 - 16 17 1 0 - 16 56 1 0 - 17 18 1 0 - 17 36 2 0 - 18 19 1 0 - 18 57 1 0 - 18 58 1 0 - 19 20 1 0 - 19 24 1 0 - 20 21 2 0 - 21 22 1 0 - 21 26 1 0 - 22 23 1 0 - 22 59 1 0 - 22 60 1 0 - 23 24 1 0 - 24 25 2 0 - 26 27 2 0 - 26 35 1 0 - 27 28 1 0 - 27 61 1 0 - 28 29 2 0 - 28 62 1 0 - 29 30 1 0 - 29 32 1 0 - 30 31 1 0 - 31 63 1 0 - 31 64 1 0 - 31 65 1 0 - 32 33 1 0 - 32 35 2 0 - 33 34 1 0 - 34 66 1 0 - 34 67 1 0 - 34 68 1 0 - 35 69 1 0 - 36 70 1 0 -M CHG 1 3 1 -M END -> (1) -CHEMBL3402741_400 - -> (1) -400 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402741-400/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402741-400/ligand_backup.sdf deleted file mode 100644 index c10759d..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402741-400/ligand_backup.sdf +++ /dev/null @@ -1,157 +0,0 @@ -CHEMBL3402741_400 - OpenBabel10092011113D -Structure written by MMmdl. - 71 73 0 0 1 0 0 0 0 0999 V2000 - 24.3934 31.0600 48.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5318 32.4351 47.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8474 33.1258 47.9679 N 0 3 0 0 0 0 0 0 0 0 0 0 - 26.5614 33.7965 46.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9647 34.3057 47.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7058 34.0801 49.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9918 33.4384 50.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0659 34.3430 51.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1175 33.9028 52.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3859 33.9251 53.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4468 34.3252 54.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2712 33.4382 54.5535 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1060 33.1249 55.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1478 33.1259 56.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9046 32.7376 58.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6221 32.3505 58.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5763 32.3408 57.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1645 31.9343 58.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8549 30.5223 57.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5510 30.2568 56.4647 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2595 29.1097 55.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1563 27.8215 56.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1073 27.8033 58.3756 S 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2026 29.5875 58.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6464 29.8843 59.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9915 28.9833 54.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6332 29.8252 53.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4012 29.7031 52.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5163 28.7296 51.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2446 28.5625 50.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1055 29.1560 49.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8607 27.8802 52.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9971 26.9398 52.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4627 25.9229 52.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1083 28.0139 54.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8257 32.7275 56.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5731 30.4984 47.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1797 31.1335 49.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3026 30.4604 48.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5871 32.2964 46.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7064 33.1249 47.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6370 33.0231 45.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9021 34.5928 46.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5048 34.6092 46.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5529 33.5272 47.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9289 35.1715 47.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7289 34.3265 49.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1999 34.9802 48.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9440 33.2598 50.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4418 32.4741 50.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0877 34.3355 51.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8319 35.3723 51.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4685 33.2708 53.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1545 33.4074 56.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7114 32.7470 58.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4449 32.0462 59.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0051 32.1810 59.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4401 32.5650 57.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5363 26.9752 56.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1120 27.6206 57.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3227 30.5828 53.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9142 30.3790 51.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8121 28.8229 48.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1452 28.8590 49.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0323 30.2450 49.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8022 26.3401 53.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2616 25.3568 53.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8754 25.2286 52.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6031 27.3567 54.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0158 32.7074 55.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4631 32.3739 48.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 37 1 0 0 0 0 - 1 38 1 0 0 0 0 - 1 39 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 40 1 0 0 0 0 - 2 41 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 71 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 42 1 0 0 0 0 - 4 43 1 0 0 0 0 - 5 44 1 0 0 0 0 - 5 45 1 0 0 0 0 - 5 46 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 47 1 0 0 0 0 - 6 48 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 49 1 0 0 0 0 - 7 50 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 51 1 0 0 0 0 - 8 52 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 53 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 36 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 54 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 55 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 56 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 36 2 0 0 0 0 - 18 19 1 0 0 0 0 - 18 57 1 0 0 0 0 - 18 58 1 0 0 0 0 - 19 20 1 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 2 0 0 0 0 - 21 22 1 0 0 0 0 - 21 26 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 59 1 0 0 0 0 - 22 60 1 0 0 0 0 - 23 24 1 0 0 0 0 - 24 25 2 0 0 0 0 - 26 27 2 0 0 0 0 - 26 35 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 61 1 0 0 0 0 - 28 29 2 0 0 0 0 - 28 62 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 32 1 0 0 0 0 - 30 31 1 0 0 0 0 - 31 63 1 0 0 0 0 - 31 64 1 0 0 0 0 - 31 65 1 0 0 0 0 - 32 33 1 0 0 0 0 - 32 35 2 0 0 0 0 - 33 34 1 0 0 0 0 - 34 66 1 0 0 0 0 - 34 67 1 0 0 0 0 - 34 68 1 0 0 0 0 - 35 69 1 0 0 0 0 - 36 70 1 0 0 0 0 -M CHG 1 3 1 -M END -> -CHEMBL3402741_400 - -> -400 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402742-23/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402742-23/ligand.sdf deleted file mode 100644 index 3135025..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402742-23/ligand.sdf +++ /dev/null @@ -1,129 +0,0 @@ -CHEMBL3402742_23 - OpenBabel10092011113D -Structure written by MMmdl. - 57 59 0 0 1 0 0 0 0 0999 V2000 - 24.0986 34.7063 49.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6432 33.2826 48.7886 N 0 3 0 0 0 0 0 0 0 0 0 0 - 25.8543 33.3451 47.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0189 32.4927 50.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8157 32.1161 50.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1879 33.2288 51.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2114 33.9262 52.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4007 33.9085 53.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4467 34.3262 54.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2923 33.4328 54.5845 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1560 33.1247 55.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2128 33.1260 56.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9896 32.7237 58.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7192 32.3122 58.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6582 32.3108 57.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2579 31.8951 58.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9237 30.4965 57.7849 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4310 30.2906 56.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0502 29.1758 56.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2185 27.8061 56.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9746 27.7611 58.3757 S 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2175 29.5288 58.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6471 29.7895 59.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3886 29.1760 54.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2431 27.9972 53.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5693 28.0071 52.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4239 26.8610 52.0143 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0348 29.1930 52.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1737 30.3718 52.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6469 31.5248 52.4740 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8471 30.3641 54.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8822 32.7264 56.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0449 34.6088 49.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1862 35.2925 48.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6791 35.1545 49.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1448 32.3237 47.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6631 33.8707 48.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5459 33.8749 46.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4471 31.5649 49.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7990 33.0494 50.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0435 31.6278 50.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1756 31.3658 51.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6454 33.9289 51.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4243 32.7875 52.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4656 33.2745 54.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2150 33.4159 56.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8092 32.7233 58.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5614 31.9838 59.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1211 32.1147 59.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5349 32.5541 57.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8520 27.1631 56.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2473 27.3171 56.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6283 27.0467 54.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5075 29.1938 51.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9220 31.2953 54.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0593 32.7116 55.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9191 32.7591 48.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 33 1 0 0 0 0 - 1 34 1 0 0 0 0 - 1 35 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 57 1 0 0 0 0 - 3 36 1 0 0 0 0 - 3 37 1 0 0 0 0 - 3 38 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 39 1 0 0 0 0 - 4 40 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 41 1 0 0 0 0 - 5 42 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 43 1 0 0 0 0 - 6 44 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 45 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 32 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 46 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 47 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 48 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 32 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 49 1 0 0 0 0 - 16 50 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 1 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 51 1 0 0 0 0 - 20 52 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 2 0 0 0 0 - 24 25 2 0 0 0 0 - 24 31 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 53 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 2 0 0 0 0 - 28 29 1 0 0 0 0 - 28 54 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 31 2 0 0 0 0 - 31 55 1 0 0 0 0 - 32 56 1 0 0 0 0 -M CHG 1 2 1 -M END -> -CHEMBL3402742_23 - -> -23 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402743-42/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402743-42/ligand.sdf deleted file mode 100644 index 352c268..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402743-42/ligand.sdf +++ /dev/null @@ -1,129 +0,0 @@ -CHEMBL3402743_42 - RDKit 3D - - 57 59 0 0 1 0 0 0 0 0999 V2000 - 24.1307 31.2988 47.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0469 32.2887 48.5804 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1226 33.6645 47.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7621 32.3673 50.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4022 33.0226 50.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1284 33.0780 51.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1634 33.8263 52.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3524 33.8857 53.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4033 34.3257 54.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2482 33.4270 54.6434 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1370 33.1250 56.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2143 33.1248 56.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0253 32.7062 58.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7705 32.2714 58.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6863 32.2743 57.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3025 31.8402 58.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9634 30.4477 57.9026 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4463 30.2402 56.6192 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1308 29.0660 56.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3736 27.9499 57.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8766 28.1437 58.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2104 29.4566 58.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6463 29.6206 59.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5497 28.8548 54.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0818 27.5994 54.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5074 27.4408 53.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0467 26.2296 52.7384 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4033 28.5299 52.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8673 29.7781 52.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7609 30.8419 51.8371 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4356 29.9375 53.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8747 32.7140 56.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1876 30.3383 48.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5150 31.2115 46.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1151 31.6971 47.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8108 34.2890 48.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1211 34.0936 47.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5049 33.4937 46.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8307 31.3415 50.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6021 32.9259 50.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3634 34.0403 50.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5892 32.4739 49.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1627 33.5458 52.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0888 32.0635 52.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4154 33.2522 54.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2089 33.4237 56.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8630 32.7065 58.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6414 31.9261 59.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2139 32.0303 59.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5576 32.5036 57.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1728 26.9292 56.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0565 27.2935 58.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1260 26.7262 55.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9594 28.4049 51.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7785 30.9226 54.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0345 32.6999 55.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9892 31.8985 48.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 33 1 0 - 1 34 1 0 - 1 35 1 0 - 2 3 1 0 - 2 4 1 0 - 2 57 1 0 - 3 36 1 0 - 3 37 1 0 - 3 38 1 0 - 4 5 1 0 - 4 39 1 0 - 4 40 1 0 - 5 6 1 0 - 5 41 1 0 - 5 42 1 0 - 6 7 1 0 - 6 43 1 0 - 6 44 1 0 - 7 8 1 0 - 8 9 2 0 - 8 10 1 0 - 10 11 1 0 - 10 45 1 0 - 11 12 2 0 - 11 32 1 0 - 12 13 1 0 - 12 46 1 0 - 13 14 2 0 - 13 47 1 0 - 14 15 1 0 - 14 48 1 0 - 15 16 1 0 - 15 32 2 0 - 16 17 1 0 - 16 49 1 0 - 16 50 1 0 - 17 18 1 0 - 17 22 1 0 - 18 19 2 0 - 19 20 1 0 - 19 24 1 0 - 20 21 2 0 - 20 51 1 0 - 21 22 1 0 - 21 52 1 0 - 22 23 2 0 - 24 25 2 0 - 24 31 1 0 - 25 26 1 0 - 25 53 1 0 - 26 27 1 0 - 26 28 2 0 - 28 29 1 0 - 28 54 1 0 - 29 30 1 0 - 29 31 2 0 - 31 55 1 0 - 32 56 1 0 -M CHG 1 2 1 -M END -> (1) -CHEMBL3402743_42 - -> (1) -42 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402743-42/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402743-42/ligand_backup.sdf deleted file mode 100644 index d9cb794..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402743-42/ligand_backup.sdf +++ /dev/null @@ -1,129 +0,0 @@ -CHEMBL3402743_42 - OpenBabel10092011113D -Structure written by MMmdl. - 57 59 0 0 1 0 0 0 0 0999 V2000 - 24.1307 31.2988 47.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0469 32.2887 48.5804 N 0 3 0 0 0 0 0 0 0 0 0 0 - 25.1226 33.6645 47.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7621 32.3673 50.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4022 33.0226 50.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1284 33.0780 51.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1634 33.8263 52.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3524 33.8857 53.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4033 34.3257 54.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2482 33.4270 54.6434 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1370 33.1250 56.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2143 33.1248 56.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0253 32.7062 58.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7705 32.2714 58.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6863 32.2743 57.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3025 31.8402 58.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9634 30.4477 57.9026 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4463 30.2402 56.6192 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1308 29.0660 56.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3736 27.9499 57.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8766 28.1437 58.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2104 29.4566 58.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6463 29.6206 59.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5497 28.8548 54.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0818 27.5994 54.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5074 27.4408 53.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0467 26.2296 52.7384 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4033 28.5299 52.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8673 29.7781 52.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7609 30.8419 51.8371 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4356 29.9375 53.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8747 32.7140 56.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1876 30.3383 48.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5150 31.2115 46.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1151 31.6971 47.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8108 34.2890 48.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1211 34.0936 47.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5049 33.4937 46.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8307 31.3415 50.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6021 32.9259 50.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3634 34.0403 50.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5892 32.4739 49.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1627 33.5458 52.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0888 32.0635 52.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4154 33.2522 54.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2089 33.4237 56.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8630 32.7065 58.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6414 31.9261 59.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2139 32.0303 59.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5576 32.5036 57.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1728 26.9292 56.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0565 27.2935 58.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1260 26.7262 55.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9594 28.4049 51.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7785 30.9226 54.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0345 32.6999 55.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9892 31.8985 48.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 33 1 0 0 0 0 - 1 34 1 0 0 0 0 - 1 35 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 57 1 0 0 0 0 - 3 36 1 0 0 0 0 - 3 37 1 0 0 0 0 - 3 38 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 39 1 0 0 0 0 - 4 40 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 41 1 0 0 0 0 - 5 42 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 43 1 0 0 0 0 - 6 44 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 45 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 32 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 46 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 47 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 48 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 32 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 49 1 0 0 0 0 - 16 50 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 1 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 2 0 0 0 0 - 20 51 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 52 1 0 0 0 0 - 22 23 2 0 0 0 0 - 24 25 2 0 0 0 0 - 24 31 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 53 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 2 0 0 0 0 - 28 29 1 0 0 0 0 - 28 54 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 31 2 0 0 0 0 - 31 55 1 0 0 0 0 - 32 56 1 0 0 0 0 -M CHG 1 2 1 -M END -> -CHEMBL3402743_42 - -> -42 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402744-300/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402744-300/ligand.sdf deleted file mode 100644 index 4842b0e..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402744-300/ligand.sdf +++ /dev/null @@ -1,98 +0,0 @@ -CHEMBL3402744_300 - RDKit 3D - - 42 44 0 0 1 0 0 0 0 0999 V2000 - 25.1164 34.0885 51.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1301 33.7369 52.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3822 33.8574 53.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4212 34.3253 54.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2845 33.3698 54.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1453 33.1032 55.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2134 33.1207 56.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0130 32.7263 58.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7541 32.3009 58.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6774 32.2902 57.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2905 31.8639 58.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9601 30.4564 57.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4739 30.2001 56.5844 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1911 29.0032 56.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4025 27.9265 57.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8697 28.1685 58.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2016 29.5029 58.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6427 29.7018 59.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6876 28.7180 54.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8911 29.6524 53.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4516 29.3961 52.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6544 30.3132 51.5022 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8112 28.1968 52.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5967 27.2584 53.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9685 26.0957 52.8982 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0276 27.5199 54.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8774 32.7029 56.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7176 33.9666 50.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9984 33.4536 51.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4266 35.1259 51.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4934 33.1213 53.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2119 33.4073 56.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8450 32.7315 58.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6174 31.9774 59.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1987 32.0823 59.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5424 32.5108 57.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2125 26.8963 56.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0246 27.3442 59.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4020 30.5850 53.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4868 27.9916 51.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8297 26.7622 55.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0463 32.6822 55.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 28 1 0 - 1 29 1 0 - 1 30 1 0 - 2 3 1 0 - 3 4 2 0 - 3 5 1 0 - 5 6 1 0 - 5 31 1 0 - 6 7 2 0 - 6 27 1 0 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34.3253 54.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2845 33.3698 54.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1453 33.1032 55.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2134 33.1207 56.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0130 32.7263 58.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7541 32.3009 58.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6774 32.2902 57.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2905 31.8639 58.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9601 30.4564 57.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4739 30.2001 56.5844 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1911 29.0032 56.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4025 27.9265 57.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8697 28.1685 58.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2016 29.5029 58.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6427 29.7018 59.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6876 28.7180 54.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8911 29.6524 53.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4516 29.3961 52.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6544 30.3132 51.5022 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8112 28.1968 52.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5967 27.2584 53.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9685 26.0957 52.8982 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0276 27.5199 54.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8774 32.7029 56.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7176 33.9666 50.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9984 33.4536 51.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4266 35.1259 51.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4934 33.1213 53.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2119 33.4073 56.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8450 32.7315 58.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6174 31.9774 59.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1987 32.0823 59.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5424 32.5108 57.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2125 26.8963 56.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0246 27.3442 59.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4020 30.5850 53.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4868 27.9916 51.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8297 26.7622 55.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0463 32.6822 55.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 28 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 31 1 0 0 0 0 - 6 7 2 0 0 0 0 - 6 27 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 32 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 33 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 34 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 27 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 35 1 0 0 0 0 - 11 36 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 17 1 0 0 0 0 - 13 14 2 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 37 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 38 1 0 0 0 0 - 17 18 2 0 0 0 0 - 19 20 2 0 0 0 0 - 19 26 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 39 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 2 0 0 0 0 - 23 24 1 0 0 0 0 - 23 40 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 26 2 0 0 0 0 - 26 41 1 0 0 0 0 - 27 42 1 0 0 0 0 -M END -> -CHEMBL3402744_300 - -> -300 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402745-200/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402745-200/ligand.sdf deleted file mode 100644 index 0a496d8..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402745-200/ligand.sdf +++ /dev/null @@ -1,104 +0,0 @@ -CHEMBL3402745_200 - OpenBabel10092011113D -Structure written by MMmdl. - 45 47 0 0 1 0 0 0 0 0999 V2000 - 25.0527 33.1189 50.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2375 33.9564 51.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2400 33.5921 52.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4282 33.8098 53.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4390 34.3263 54.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3098 33.3499 54.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1429 33.1003 55.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1938 33.1211 56.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9667 32.7324 58.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6972 32.3172 58.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6398 32.2993 57.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2464 31.8624 58.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9426 30.4543 57.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4473 30.2067 56.5407 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1631 29.0149 56.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4188 27.9275 57.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9112 28.1569 58.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2164 29.4915 58.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6462 29.6922 59.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5969 28.7490 54.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6632 29.7346 53.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1274 29.5090 52.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1820 30.4830 51.5669 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5325 28.2870 52.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4615 27.2957 53.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8723 26.1122 52.8989 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9871 27.5251 54.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8673 32.7053 56.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8043 33.3794 49.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0682 33.2847 49.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1529 32.0538 50.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2436 33.7973 52.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1414 35.0188 51.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5298 33.0978 53.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1966 33.4091 56.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7839 32.7419 58.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5404 31.9926 59.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1165 32.0758 59.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5061 32.5002 57.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2516 26.8958 56.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1112 27.3275 58.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1246 30.6921 53.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1261 28.1055 51.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8873 26.7273 55.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0500 32.6764 55.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 32 1 0 0 0 0 - 2 33 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 34 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 28 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 35 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 36 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 37 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 28 2 0 0 0 0 - 12 13 1 0 0 0 0 - 12 38 1 0 0 0 0 - 12 39 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 40 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 41 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 21 2 0 0 0 0 - 20 27 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 42 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 24 25 1 0 0 0 0 - 24 43 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 27 44 1 0 0 0 0 - 28 45 1 0 0 0 0 -M END -> -CHEMBL3402745_200 - -> -200 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402747-3400/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402747-3400/ligand.sdf deleted file mode 100644 index 2a0af1d..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402747-3400/ligand.sdf +++ /dev/null @@ -1,99 +0,0 @@ -CHEMBL3402747_3400 - RDKit 3D - - 42 45 0 0 1 0 0 0 0 0999 V2000 - 25.5431 34.0167 52.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4529 33.6951 52.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2283 33.4386 52.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5648 33.1682 53.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5069 33.3110 54.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6793 33.6555 54.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1484 32.9710 56.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1344 32.9719 57.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8296 32.5724 58.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5336 32.1634 58.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5356 32.1524 57.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1190 31.7033 58.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8547 30.2890 57.8266 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3939 30.0363 56.5265 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1443 28.8364 56.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3793 27.7544 57.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8517 27.9868 58.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1318 29.3242 58.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5581 29.5291 59.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6470 28.5427 54.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9989 29.3821 53.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5680 29.1037 52.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9207 29.9232 51.3580 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7745 27.9883 52.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4160 27.1433 53.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6527 26.0569 52.9396 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8499 27.4178 54.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8443 32.5788 56.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3046 34.9123 51.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6690 33.2106 51.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5130 34.1784 52.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1478 33.2695 56.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5978 32.5697 59.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3124 31.8481 59.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9234 31.9198 59.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3994 32.3301 57.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2155 26.7259 56.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0350 27.1557 58.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6206 30.2537 53.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4481 27.7728 51.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5620 26.7298 55.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0727 32.5628 55.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 29 1 0 - 1 30 1 0 - 1 31 1 0 - 2 3 2 0 - 2 6 1 0 - 3 4 1 0 - 4 5 1 0 - 5 6 2 0 - 5 7 1 0 - 7 8 2 0 - 7 28 1 0 - 8 9 1 0 - 8 32 1 0 - 9 10 2 0 - 9 33 1 0 - 10 11 1 0 - 10 34 1 0 - 11 12 1 0 - 11 28 2 0 - 12 13 1 0 - 12 35 1 0 - 12 36 1 0 - 13 14 1 0 - 13 18 1 0 - 14 15 2 0 - 15 16 1 0 - 15 20 1 0 - 16 17 2 0 - 16 37 1 0 - 17 18 1 0 - 17 38 1 0 - 18 19 2 0 - 20 21 2 0 - 20 27 1 0 - 21 22 1 0 - 21 39 1 0 - 22 23 1 0 - 22 24 2 0 - 24 25 1 0 - 24 40 1 0 - 25 26 1 0 - 25 27 2 0 - 27 41 1 0 - 28 42 1 0 -M END -> (1) -CHEMBL3402747_3400 - -> (1) -3400 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402747-3400/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402747-3400/ligand_backup.sdf deleted file mode 100644 index edb43b5..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402747-3400/ligand_backup.sdf +++ /dev/null @@ -1,99 +0,0 @@ -CHEMBL3402747_3400 - OpenBabel10092011113D -Structure written by MMmdl. - 42 45 0 0 1 0 0 0 0 0999 V2000 - 25.5431 34.0167 52.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4529 33.6951 52.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2283 33.4386 52.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5648 33.1682 53.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5069 33.3110 54.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6793 33.6555 54.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1484 32.9710 56.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1344 32.9719 57.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8296 32.5724 58.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5336 32.1634 58.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5356 32.1524 57.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1190 31.7033 58.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8547 30.2890 57.8266 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3939 30.0363 56.5265 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1443 28.8364 56.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3793 27.7544 57.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8517 27.9868 58.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1318 29.3242 58.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5581 29.5291 59.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6470 28.5427 54.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9989 29.3821 53.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5680 29.1037 52.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9207 29.9232 51.3580 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7745 27.9883 52.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4160 27.1433 53.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6527 26.0569 52.9396 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8499 27.4178 54.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8443 32.5788 56.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3046 34.9123 51.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6690 33.2106 51.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5130 34.1784 52.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1478 33.2695 56.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5978 32.5697 59.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3124 31.8481 59.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9234 31.9198 59.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3994 32.3301 57.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2155 26.7259 56.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0350 27.1557 58.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6206 30.2537 53.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4481 27.7728 51.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5620 26.7298 55.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0727 32.5628 55.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 28 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 32 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 33 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 34 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 28 2 0 0 0 0 - 12 13 1 0 0 0 0 - 12 35 1 0 0 0 0 - 12 36 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 37 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 38 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 21 2 0 0 0 0 - 20 27 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 39 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 24 25 1 0 0 0 0 - 24 40 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 27 41 1 0 0 0 0 - 28 42 1 0 0 0 0 -M END -> -CHEMBL3402747_3400 - -> -3400 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402748-5300/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402748-5300/ligand.sdf deleted file mode 100644 index c1fae3c..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402748-5300/ligand.sdf +++ /dev/null @@ -1,103 +0,0 @@ -CHEMBL3402748_5300 - OpenBabel10092011113D -Structure written by MMmdl. - 44 47 0 0 1 0 0 0 0 0999 V2000 - 24.3564 33.6113 52.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0183 33.4975 52.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3767 33.2602 53.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3432 33.2295 54.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5366 33.4320 54.1451 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0804 32.9514 56.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1299 32.9871 57.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9111 32.6334 58.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6434 32.2299 58.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5787 32.2132 57.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1881 31.7866 58.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8602 30.4029 57.9603 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3499 30.2301 56.6724 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0474 29.0660 56.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3238 27.9262 57.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8480 28.0844 58.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1660 29.3879 58.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6457 29.5266 59.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4259 28.8961 54.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2460 27.6349 54.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5752 27.5079 53.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3791 26.2837 52.5028 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0894 28.6363 52.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2733 29.8953 52.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7952 30.9967 52.3254 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9353 30.0226 54.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8002 32.5881 56.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2516 33.6272 51.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3852 33.1297 53.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1266 33.2707 56.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7309 32.6529 59.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4875 31.9256 59.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0883 31.9468 59.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4496 32.4622 57.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1182 26.9124 56.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0418 27.2166 58.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6020 26.7265 54.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5637 28.5315 51.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0368 31.0133 54.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9726 32.5554 55.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0887 33.8206 52.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1887 33.4612 51.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4001 34.6264 50.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6227 32.8861 50.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 41 1 0 0 0 0 - 2 28 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 29 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 6 7 2 0 0 0 0 - 6 27 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 30 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 31 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 32 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 27 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 33 1 0 0 0 0 - 11 34 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 17 1 0 0 0 0 - 13 14 2 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 35 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 36 1 0 0 0 0 - 17 18 2 0 0 0 0 - 19 20 2 0 0 0 0 - 19 26 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 37 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 2 0 0 0 0 - 23 24 1 0 0 0 0 - 23 38 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 26 2 0 0 0 0 - 26 39 1 0 0 0 0 - 27 40 1 0 0 0 0 - 28 42 1 0 0 0 0 - 28 43 1 0 0 0 0 - 28 44 1 0 0 0 0 -M END -> -CHEMBL3402748_5300 - -> -5300 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402749-500/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402749-500/ligand.sdf deleted file mode 100644 index 410734f..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402749-500/ligand.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402749_500 - RDKit 3D - - 43 46 0 0 1 0 0 0 0 0999 V2000 - 23.1880 32.9654 51.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7323 33.2938 52.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0073 32.9075 53.7669 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7531 33.3159 54.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8721 33.9267 54.4916 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8644 33.9263 53.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2892 32.9610 56.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2048 32.9742 57.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8221 32.5836 58.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5149 32.1657 58.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5818 32.1409 57.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1455 31.7068 58.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8732 30.2933 57.7046 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4074 30.0305 56.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1391 28.8313 56.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3681 27.7586 56.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8455 28.0025 58.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1419 29.3425 58.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5653 29.5511 59.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6372 28.5332 54.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8474 27.4018 54.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4031 27.1223 53.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6416 26.0297 52.8665 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7375 27.9725 52.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5167 29.1012 52.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8413 29.9267 51.2621 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9657 29.3808 53.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9709 32.5531 56.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9983 31.8957 51.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8766 33.2580 50.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2474 33.4816 51.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6629 34.3552 52.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2268 33.2791 57.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5411 32.6009 59.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2263 31.8517 59.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8857 31.9387 59.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4697 32.3355 57.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1925 26.7263 56.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0255 27.1780 58.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5634 26.7263 55.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3976 27.7504 51.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5782 30.2568 53.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2542 32.5276 55.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 29 1 0 - 1 30 1 0 - 1 31 1 0 - 2 3 1 0 - 2 6 2 0 - 3 4 1 0 - 4 5 2 0 - 4 7 1 0 - 5 6 1 0 - 6 32 1 0 - 7 8 2 0 - 7 28 1 0 - 8 9 1 0 - 8 33 1 0 - 9 10 2 0 - 9 34 1 0 - 10 11 1 0 - 10 35 1 0 - 11 12 1 0 - 11 28 2 0 - 12 13 1 0 - 12 36 1 0 - 12 37 1 0 - 13 14 1 0 - 13 18 1 0 - 14 15 2 0 - 15 16 1 0 - 15 20 1 0 - 16 17 2 0 - 16 38 1 0 - 17 18 1 0 - 17 39 1 0 - 18 19 2 0 - 20 21 2 0 - 20 27 1 0 - 21 22 1 0 - 21 40 1 0 - 22 23 1 0 - 22 24 2 0 - 24 25 1 0 - 24 41 1 0 - 25 26 1 0 - 25 27 2 0 - 27 42 1 0 - 28 43 1 0 -M END -> (1) -CHEMBL3402749_500 - -> (1) -500 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402749-500/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402749-500/ligand_backup.sdf deleted file mode 100644 index 4d3f26a..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402749-500/ligand_backup.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402749_500 - OpenBabel10092011113D -Structure written by MMmdl. - 43 46 0 0 1 0 0 0 0 0999 V2000 - 23.1880 32.9654 51.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7323 33.2938 52.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0073 32.9075 53.7669 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7531 33.3159 54.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8721 33.9267 54.4916 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8644 33.9263 53.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2892 32.9610 56.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2048 32.9742 57.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8221 32.5836 58.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5149 32.1657 58.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5818 32.1409 57.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1455 31.7068 58.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8732 30.2933 57.7046 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4074 30.0305 56.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1391 28.8313 56.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3681 27.7586 56.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8455 28.0025 58.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1419 29.3425 58.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5653 29.5511 59.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6372 28.5332 54.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8474 27.4018 54.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4031 27.1223 53.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6416 26.0297 52.8665 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7375 27.9725 52.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5167 29.1012 52.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8413 29.9267 51.2621 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9657 29.3808 53.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9709 32.5531 56.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9983 31.8957 51.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8766 33.2580 50.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2474 33.4816 51.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6629 34.3552 52.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2268 33.2791 57.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5411 32.6009 59.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2263 31.8517 59.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8857 31.9387 59.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4697 32.3355 57.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1925 26.7263 56.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0255 27.1780 58.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5634 26.7263 55.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3976 27.7504 51.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5782 30.2568 53.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2542 32.5276 55.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 32 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 28 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 33 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 34 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 35 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 28 2 0 0 0 0 - 12 13 1 0 0 0 0 - 12 36 1 0 0 0 0 - 12 37 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 38 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 39 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 21 2 0 0 0 0 - 20 27 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 40 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 24 25 1 0 0 0 0 - 24 41 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 27 42 1 0 0 0 0 - 28 43 1 0 0 0 0 -M END -> -CHEMBL3402749_500 - -> -500 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402750-400/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402750-400/ligand.sdf deleted file mode 100644 index a4451ae..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402750-400/ligand.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402750_400 - RDKit 3D - - 43 46 0 0 1 0 0 0 0 0999 V2000 - 23.7416 33.4339 50.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9419 33.5262 52.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0472 33.9262 52.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9413 33.8882 54.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7703 33.4371 54.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6918 33.0941 53.1909 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3991 33.1258 55.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3940 33.1223 56.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1066 32.7375 58.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8110 32.3634 58.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7948 32.3802 57.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3655 32.0248 58.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0019 30.6204 57.7683 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4474 30.3566 56.5137 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0638 29.1726 56.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2956 28.1043 57.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8470 28.3480 58.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2312 29.6832 58.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6849 29.9063 59.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4133 28.9105 54.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9351 29.9898 54.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2559 29.7777 52.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7949 30.8353 52.1707 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0400 28.4827 52.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5120 27.4001 53.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2881 26.1399 52.7214 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2026 27.6096 54.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0909 32.7664 56.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6844 32.3960 50.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5565 33.9022 50.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8173 33.9215 50.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9799 34.2599 52.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4112 33.3943 56.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8920 32.7270 58.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5972 32.0572 59.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2132 32.2909 59.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6776 32.6821 57.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0342 27.0804 56.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0092 27.5307 59.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0667 31.0101 54.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4995 28.3179 51.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5540 26.7358 54.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2972 32.7657 55.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 29 1 0 - 1 30 1 0 - 1 31 1 0 - 2 3 2 0 - 2 6 1 0 - 3 4 1 0 - 3 32 1 0 - 4 5 2 0 - 5 6 1 0 - 5 7 1 0 - 7 8 2 0 - 7 28 1 0 - 8 9 1 0 - 8 33 1 0 - 9 10 2 0 - 9 34 1 0 - 10 11 1 0 - 10 35 1 0 - 11 12 1 0 - 11 28 2 0 - 12 13 1 0 - 12 36 1 0 - 12 37 1 0 - 13 14 1 0 - 13 18 1 0 - 14 15 2 0 - 15 16 1 0 - 15 20 1 0 - 16 17 2 0 - 16 38 1 0 - 17 18 1 0 - 17 39 1 0 - 18 19 2 0 - 20 21 2 0 - 20 27 1 0 - 21 22 1 0 - 21 40 1 0 - 22 23 1 0 - 22 24 2 0 - 24 25 1 0 - 24 41 1 0 - 25 26 1 0 - 25 27 2 0 - 27 42 1 0 - 28 43 1 0 -M END -> (1) -CHEMBL3402750_400 - -> (1) -400 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402750-400/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402750-400/ligand_backup.sdf deleted file mode 100644 index dfbf73d..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402750-400/ligand_backup.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402750_400 - OpenBabel10092011113D -Structure written by MMmdl. - 43 46 0 0 1 0 0 0 0 0999 V2000 - 23.7416 33.4339 50.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9419 33.5262 52.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0472 33.9262 52.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9413 33.8882 54.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7703 33.4371 54.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6918 33.0941 53.1909 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3991 33.1258 55.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3940 33.1223 56.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1066 32.7375 58.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8110 32.3634 58.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7948 32.3802 57.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3655 32.0248 58.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0019 30.6204 57.7683 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4474 30.3566 56.5137 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0638 29.1726 56.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2956 28.1043 57.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8470 28.3480 58.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2312 29.6832 58.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6849 29.9063 59.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4133 28.9105 54.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9351 29.9898 54.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2559 29.7777 52.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7949 30.8353 52.1707 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0400 28.4827 52.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5120 27.4001 53.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2881 26.1399 52.7214 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2026 27.6096 54.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0909 32.7664 56.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6844 32.3960 50.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5565 33.9022 50.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8173 33.9215 50.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9799 34.2599 52.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4112 33.3943 56.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8920 32.7270 58.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5972 32.0572 59.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2132 32.2909 59.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6776 32.6821 57.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0342 27.0804 56.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0092 27.5307 59.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0667 31.0101 54.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4995 28.3179 51.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5540 26.7358 54.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2972 32.7657 55.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 32 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 28 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 33 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 34 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 35 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 28 2 0 0 0 0 - 12 13 1 0 0 0 0 - 12 36 1 0 0 0 0 - 12 37 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 38 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 39 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 21 2 0 0 0 0 - 20 27 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 40 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 24 25 1 0 0 0 0 - 24 41 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 27 42 1 0 0 0 0 - 28 43 1 0 0 0 0 -M END -> -CHEMBL3402750_400 - -> -400 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402751-2100/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402751-2100/ligand.sdf deleted file mode 100644 index 2a55fd9..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402751-2100/ligand.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402751_2100 - OpenBabel10092011113D -Structure written by MMmdl. - 43 46 0 0 1 0 0 0 0 0999 V2000 - 25.4546 34.0626 51.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2458 33.5655 52.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0466 33.1217 52.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9546 32.7270 53.3515 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1994 33.1657 54.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3147 33.5726 53.9283 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0109 32.9868 55.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0904 33.1252 56.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9482 32.8025 58.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7220 32.3503 58.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6224 32.2538 57.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2645 31.7859 58.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9383 30.4029 57.9522 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4243 30.2333 56.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0833 29.0741 56.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3233 27.9339 57.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8505 28.0858 58.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1983 29.3876 58.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6466 29.5267 59.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4707 28.9052 54.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2408 27.6408 54.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5943 27.5179 53.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3595 26.2922 52.5332 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1807 28.6542 52.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4067 29.9163 52.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9990 31.0230 52.2407 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0491 30.0411 54.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7707 32.5908 56.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6022 35.1228 52.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3498 33.9567 50.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3609 33.5264 52.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7549 33.0415 51.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0615 33.4345 56.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8015 32.8789 58.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6301 32.0620 59.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2058 31.9337 59.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4974 32.4531 57.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0880 26.9238 56.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0252 27.2181 58.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5424 26.7267 54.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6799 28.5527 51.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1922 31.0351 54.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9150 32.4861 55.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 32 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 28 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 33 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 34 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 35 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 28 2 0 0 0 0 - 12 13 1 0 0 0 0 - 12 36 1 0 0 0 0 - 12 37 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 38 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 39 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 21 2 0 0 0 0 - 20 27 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 40 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 24 25 1 0 0 0 0 - 24 41 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 27 42 1 0 0 0 0 - 28 43 1 0 0 0 0 -M END -> -CHEMBL3402751_2100 - -> -2100 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402752-30000/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402752-30000/ligand.sdf deleted file mode 100644 index 7d6d4d4..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402752-30000/ligand.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402752_30000 - RDKit 3D - - 43 46 0 0 1 0 0 0 0 0999 V2000 - 25.8234 33.9368 52.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5773 33.5529 52.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5033 33.5215 54.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3141 33.1507 54.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3783 32.9204 53.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1081 33.1260 52.0358 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0782 32.9428 56.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1214 33.0156 57.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9060 32.6758 58.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6470 32.2458 58.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5865 32.1977 57.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1983 31.7432 58.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9103 30.3472 57.9267 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4457 30.1367 56.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1955 28.9527 56.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4462 27.8387 57.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9156 28.0338 58.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1990 29.3563 58.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6466 29.5307 59.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6782 28.7120 54.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8686 29.6755 53.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4018 29.4581 52.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5947 30.3979 51.5403 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7355 28.2754 52.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5376 27.3094 53.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8840 26.1648 52.8599 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0078 27.5260 54.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8052 32.5682 56.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6127 34.7585 51.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1895 33.1263 51.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6381 34.2399 52.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3476 32.6089 53.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1167 33.3023 56.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7283 32.7185 59.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4998 31.9283 59.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0766 31.9170 59.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4477 32.3927 57.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2890 26.8170 56.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1073 27.1837 58.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3903 30.5998 53.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3745 28.1070 51.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8281 26.7513 55.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9769 32.5013 55.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 29 1 0 - 1 30 1 0 - 1 31 1 0 - 2 3 2 0 - 2 6 1 0 - 3 4 1 0 - 4 5 2 0 - 4 7 1 0 - 5 6 1 0 - 5 32 1 0 - 7 8 2 0 - 7 28 1 0 - 8 9 1 0 - 8 33 1 0 - 9 10 2 0 - 9 34 1 0 - 10 11 1 0 - 10 35 1 0 - 11 12 1 0 - 11 28 2 0 - 12 13 1 0 - 12 36 1 0 - 12 37 1 0 - 13 14 1 0 - 13 18 1 0 - 14 15 2 0 - 15 16 1 0 - 15 20 1 0 - 16 17 2 0 - 16 38 1 0 - 17 18 1 0 - 17 39 1 0 - 18 19 2 0 - 20 21 2 0 - 20 27 1 0 - 21 22 1 0 - 21 40 1 0 - 22 23 1 0 - 22 24 2 0 - 24 25 1 0 - 24 41 1 0 - 25 26 1 0 - 25 27 2 0 - 27 42 1 0 - 28 43 1 0 -M END -> (1) -CHEMBL3402752_30000 - -> (1) -30000 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402752-30000/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402752-30000/ligand_backup.sdf deleted file mode 100644 index 4d8bd44..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402752-30000/ligand_backup.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402752_30000 - OpenBabel10092011113D -Structure written by MMmdl. - 43 46 0 0 1 0 0 0 0 0999 V2000 - 25.8234 33.9368 52.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5773 33.5529 52.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5033 33.5215 54.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3141 33.1507 54.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3783 32.9204 53.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1081 33.1260 52.0358 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0782 32.9428 56.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1214 33.0156 57.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9060 32.6758 58.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6470 32.2458 58.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5865 32.1977 57.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1983 31.7432 58.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9103 30.3472 57.9267 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4457 30.1367 56.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1955 28.9527 56.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4462 27.8387 57.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9156 28.0338 58.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1990 29.3563 58.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6466 29.5307 59.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6782 28.7120 54.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8686 29.6755 53.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4018 29.4581 52.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5947 30.3979 51.5403 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7355 28.2754 52.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5376 27.3094 53.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8840 26.1648 52.8599 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0078 27.5260 54.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8052 32.5682 56.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6127 34.7585 51.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1895 33.1263 51.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6381 34.2399 52.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3476 32.6089 53.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1167 33.3023 56.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7283 32.7185 59.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4998 31.9283 59.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0766 31.9170 59.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4477 32.3927 57.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2890 26.8170 56.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1073 27.1837 58.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3903 30.5998 53.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3745 28.1070 51.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8281 26.7513 55.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9769 32.5013 55.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 32 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 28 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 33 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 34 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 35 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 28 2 0 0 0 0 - 12 13 1 0 0 0 0 - 12 36 1 0 0 0 0 - 12 37 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 38 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 39 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 21 2 0 0 0 0 - 20 27 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 40 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 24 25 1 0 0 0 0 - 24 41 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 27 42 1 0 0 0 0 - 28 43 1 0 0 0 0 -M END -> -CHEMBL3402752_30000 - -> -30000 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402753-200/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402753-200/ligand.sdf deleted file mode 100644 index 29c2ab1..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402753-200/ligand.sdf +++ /dev/null @@ -1,107 +0,0 @@ -CHEMBL3402753_200 - OpenBabel10092011113D -Structure written by MMmdl. - 46 49 0 0 1 0 0 0 0 0999 V2000 - 24.6440 33.7566 50.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1955 33.6079 51.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9269 33.1279 52.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5559 32.9819 53.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4682 33.3170 54.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7033 33.8055 54.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0501 33.9349 53.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1953 33.0558 56.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2278 33.1076 57.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0151 32.7150 58.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7600 32.2678 58.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7005 32.2521 57.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3107 31.8110 58.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9717 30.4315 57.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4379 30.2705 56.6488 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0713 29.1173 56.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3100 27.9722 57.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8477 28.1160 58.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2087 29.4111 58.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6466 29.5360 59.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4362 28.9570 54.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9522 30.0911 54.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2982 29.9692 52.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8364 31.0762 52.3231 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1097 28.7125 52.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5833 27.5775 53.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3892 26.3557 52.4989 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2471 27.6988 54.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9191 32.6673 56.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1758 32.8594 50.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3161 34.6083 50.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7921 33.9111 49.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2301 32.8651 51.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5777 32.5756 53.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0426 34.3121 52.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2268 33.4061 56.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8331 32.7337 59.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6120 31.9260 59.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2103 31.9631 59.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5697 32.4933 57.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0659 26.9644 56.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0179 27.2423 58.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0622 31.0791 54.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5959 28.6119 51.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5991 26.7871 54.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0819 32.6371 55.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 1 32 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 33 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 34 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 35 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 29 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 36 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 37 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 38 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 29 2 0 0 0 0 - 13 14 1 0 0 0 0 - 13 39 1 0 0 0 0 - 13 40 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 21 1 0 0 0 0 - 17 18 2 0 0 0 0 - 17 41 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 42 1 0 0 0 0 - 19 20 2 0 0 0 0 - 21 22 2 0 0 0 0 - 21 28 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 43 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 25 2 0 0 0 0 - 25 26 1 0 0 0 0 - 25 44 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 2 0 0 0 0 - 28 45 1 0 0 0 0 - 29 46 1 0 0 0 0 -M END -> -CHEMBL3402753_200 - -> -200 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402754-40/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402754-40/ligand.sdf deleted file mode 100644 index ebeb276..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402754-40/ligand.sdf +++ /dev/null @@ -1,105 +0,0 @@ -CHEMBL3402754_40 - OpenBabel10092011113D -Structure written by MMmdl. - 45 48 0 0 1 0 0 0 0 0999 V2000 - 24.6590 34.1762 50.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2746 33.9253 52.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1740 34.1478 53.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8532 33.9262 54.3784 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5930 33.4702 54.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6476 33.2371 53.6867 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0058 33.4672 52.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2543 33.1190 56.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2471 33.1094 57.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9733 32.6953 58.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6941 32.2720 58.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6732 32.2882 57.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2574 31.8714 58.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9320 30.4722 57.8106 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3972 30.2588 56.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0692 29.0834 56.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3270 27.9712 57.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8506 28.1673 58.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1920 29.4850 58.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6445 29.6519 59.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4743 28.8707 54.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0358 27.6132 54.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4494 27.4603 53.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0192 26.2455 52.6483 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2973 28.5621 52.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7324 29.8153 52.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5797 30.8932 51.8228 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3167 29.9673 53.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9564 32.7247 56.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1190 33.5086 49.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7260 34.0116 50.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4303 35.2047 50.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1753 34.5025 52.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2484 33.2806 51.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2609 33.4009 56.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7626 32.6937 59.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4923 31.9266 59.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0950 32.0730 59.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5442 32.5305 57.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1172 26.9479 56.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0395 27.3195 58.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1211 26.7275 54.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8419 28.4425 51.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6407 30.9590 54.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1592 32.7249 55.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 1 32 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 33 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 34 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 29 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 35 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 36 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 37 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 29 2 0 0 0 0 - 13 14 1 0 0 0 0 - 13 38 1 0 0 0 0 - 13 39 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 21 1 0 0 0 0 - 17 18 2 0 0 0 0 - 17 40 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 41 1 0 0 0 0 - 19 20 2 0 0 0 0 - 21 22 2 0 0 0 0 - 21 28 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 42 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 25 2 0 0 0 0 - 25 26 1 0 0 0 0 - 25 43 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 2 0 0 0 0 - 28 44 1 0 0 0 0 - 29 45 1 0 0 0 0 -M END -> -CHEMBL3402754_40 - -> -40 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402755-4200/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402755-4200/ligand.sdf deleted file mode 100644 index f08aebc..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402755-4200/ligand.sdf +++ /dev/null @@ -1,105 +0,0 @@ -CHEMBL3402755_4200 - RDKit 3D - - 45 48 0 0 1 0 0 0 0 0999 V2000 - 24.9268 34.0387 50.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3292 33.7968 52.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0499 33.2693 52.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6036 33.0410 53.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4538 33.3556 54.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6754 33.9192 54.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1181 34.1276 53.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1239 33.0265 56.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1214 33.0302 57.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8473 32.6424 58.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5704 32.2174 58.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5526 32.2075 57.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1497 31.7465 58.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8854 30.3397 57.8543 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4128 30.1090 56.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1571 28.9176 56.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4059 27.8195 57.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8870 28.0345 58.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1852 29.3636 58.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6460 29.5449 59.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6463 28.6600 54.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9441 27.4851 54.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4733 27.2606 53.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7942 26.1288 52.8531 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7086 28.2024 52.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4025 29.3727 52.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6243 30.2907 51.4676 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8686 29.6005 53.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8292 32.6350 56.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0400 35.1100 50.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2962 33.6273 50.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9117 33.5709 50.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4207 33.0324 51.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6343 32.5922 53.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1348 33.3176 56.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6327 32.6583 59.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3648 31.8897 59.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9758 31.9310 59.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4176 32.3850 57.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2305 26.7935 56.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0775 27.1977 58.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7396 26.7272 55.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3583 28.0202 51.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4080 30.5144 53.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0233 32.6247 55.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 30 1 0 - 1 31 1 0 - 1 32 1 0 - 2 3 2 0 - 2 7 1 0 - 3 4 1 0 - 3 33 1 0 - 4 5 2 0 - 4 34 1 0 - 5 6 1 0 - 5 8 1 0 - 6 7 2 0 - 8 9 2 0 - 8 29 1 0 - 9 10 1 0 - 9 35 1 0 - 10 11 2 0 - 10 36 1 0 - 11 12 1 0 - 11 37 1 0 - 12 13 1 0 - 12 29 2 0 - 13 14 1 0 - 13 38 1 0 - 13 39 1 0 - 14 15 1 0 - 14 19 1 0 - 15 16 2 0 - 16 17 1 0 - 16 21 1 0 - 17 18 2 0 - 17 40 1 0 - 18 19 1 0 - 18 41 1 0 - 19 20 2 0 - 21 22 2 0 - 21 28 1 0 - 22 23 1 0 - 22 42 1 0 - 23 24 1 0 - 23 25 2 0 - 25 26 1 0 - 25 43 1 0 - 26 27 1 0 - 26 28 2 0 - 28 44 1 0 - 29 45 1 0 -M END -> (1) -CHEMBL3402755_4200 - -> (1) -4200 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402755-4200/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402755-4200/ligand_backup.sdf deleted file mode 100644 index d4bd5fa..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402755-4200/ligand_backup.sdf +++ /dev/null @@ -1,105 +0,0 @@ -CHEMBL3402755_4200 - OpenBabel10092011113D -Structure written by MMmdl. - 45 48 0 0 1 0 0 0 0 0999 V2000 - 24.9268 34.0387 50.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3292 33.7968 52.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0499 33.2693 52.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6036 33.0410 53.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4538 33.3556 54.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6754 33.9192 54.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1181 34.1276 53.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1239 33.0265 56.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1214 33.0302 57.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8473 32.6424 58.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5704 32.2174 58.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5526 32.2075 57.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1497 31.7465 58.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8854 30.3397 57.8543 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4128 30.1090 56.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1571 28.9176 56.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4059 27.8195 57.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8870 28.0345 58.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1852 29.3636 58.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6460 29.5449 59.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6463 28.6600 54.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9441 27.4851 54.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4733 27.2606 53.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7942 26.1288 52.8531 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7086 28.2024 52.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4025 29.3727 52.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6243 30.2907 51.4676 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8686 29.6005 53.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8292 32.6350 56.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0400 35.1100 50.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2962 33.6273 50.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9117 33.5709 50.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4207 33.0324 51.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6343 32.5922 53.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1348 33.3176 56.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6327 32.6583 59.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3648 31.8897 59.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9758 31.9310 59.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4176 32.3850 57.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2305 26.7935 56.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0775 27.1977 58.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7396 26.7272 55.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3583 28.0202 51.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4080 30.5144 53.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0233 32.6247 55.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 1 32 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 33 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 34 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 2 0 0 0 0 - 8 9 2 0 0 0 0 - 8 29 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 35 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 36 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 37 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 29 2 0 0 0 0 - 13 14 1 0 0 0 0 - 13 38 1 0 0 0 0 - 13 39 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 21 1 0 0 0 0 - 17 18 2 0 0 0 0 - 17 40 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 41 1 0 0 0 0 - 19 20 2 0 0 0 0 - 21 22 2 0 0 0 0 - 21 28 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 42 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 25 2 0 0 0 0 - 25 26 1 0 0 0 0 - 25 43 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 2 0 0 0 0 - 28 44 1 0 0 0 0 - 29 45 1 0 0 0 0 -M END -> -CHEMBL3402755_4200 - -> -4200 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402756-2.7/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402756-2.7/ligand.sdf deleted file mode 100644 index 7e9da37..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402756-2.7/ligand.sdf +++ /dev/null @@ -1,138 +0,0 @@ -CHEMBL3402756_2.7 - OpenBabel10092011113D -Structure written by MMmdl. - 61 64 0 0 1 0 0 0 0 0999 V2000 - 22.9982 29.9362 47.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3278 30.6778 48.1609 N 0 3 0 0 0 0 0 0 0 0 0 0 - 25.2664 30.5513 46.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0978 32.1445 48.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3345 32.6707 49.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1667 34.0667 49.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9434 34.1323 50.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8842 33.7706 52.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9032 33.9262 52.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7082 33.6761 54.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4676 33.2411 54.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4407 33.0212 53.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6702 33.2865 52.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2133 32.9433 56.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2471 32.9703 57.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0213 32.6080 58.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7536 32.2027 58.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6963 32.1902 57.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2957 31.7807 58.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9551 30.3978 57.9357 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4349 30.2277 56.6502 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0827 29.0695 56.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3170 27.9301 57.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8474 28.0856 58.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1991 29.3867 58.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6471 29.5265 59.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4608 28.9036 54.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0110 30.0386 54.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3558 29.9185 52.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9185 31.0287 52.2852 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1385 28.6589 52.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5843 27.5222 53.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3561 26.2982 52.5187 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2471 27.6433 54.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9285 32.5770 56.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4084 29.9823 48.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2350 28.9005 47.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4853 30.4335 47.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2201 31.0264 47.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7849 31.0399 46.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4169 29.4867 46.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8475 32.7233 47.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2308 32.1204 49.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5937 31.9729 50.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1821 32.7267 48.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0431 34.3269 50.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1075 34.8007 49.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8727 34.3172 52.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8471 33.1264 51.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2516 33.2553 56.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8402 32.6301 59.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5933 31.8934 59.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1839 31.9493 59.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5726 32.4652 57.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0791 26.9217 56.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0182 27.2186 58.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1470 31.0302 54.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6177 28.5582 51.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5720 26.7303 54.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0976 32.5492 55.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7827 30.2113 48.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 36 1 0 0 0 0 - 1 37 1 0 0 0 0 - 1 38 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 61 1 0 0 0 0 - 3 39 1 0 0 0 0 - 3 40 1 0 0 0 0 - 3 41 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 42 1 0 0 0 0 - 4 43 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 44 1 0 0 0 0 - 5 45 1 0 0 0 0 - 6 7 1 0 0 0 0 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b/atm/cmet/001.prep/ligands/CHEMBL3402757-6.5/ligand.sdf deleted file mode 100644 index ec40be8..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402757-6.5/ligand.sdf +++ /dev/null @@ -1,138 +0,0 @@ -CHEMBL3402757_6.5 - RDKit 3D - - 61 64 0 0 1 0 0 0 0 0999 V2000 - 25.3721 31.2219 46.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2292 31.6762 47.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1603 30.8253 48.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1810 33.2089 47.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4044 33.8076 48.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4494 33.6181 50.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1499 33.8272 50.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9715 33.6722 51.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9553 33.9009 52.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7187 33.7452 54.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4638 33.3512 54.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4436 33.1319 53.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7129 33.2993 52.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2073 33.0414 56.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2462 33.0690 57.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0331 32.6782 58.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7722 32.2476 58.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7116 32.2359 57.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3201 31.8105 58.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9672 30.4340 57.9355 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4198 30.2849 56.6582 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0471 29.1359 56.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2945 27.9828 57.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8472 28.1166 58.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2070 29.4083 58.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6472 29.5276 59.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3925 28.9878 54.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2472 27.7417 54.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5890 27.6339 53.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0562 28.7685 52.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1910 30.0122 53.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6720 31.1185 52.4235 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8573 30.1210 54.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9312 32.6478 56.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3080 31.8113 45.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2244 30.1595 46.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3194 31.3882 47.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4080 31.2663 49.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1453 30.8109 49.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8709 29.8206 48.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0971 33.6212 46.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2361 33.4125 48.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3385 33.4600 48.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3938 34.8815 48.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8116 32.6248 50.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1665 34.3265 50.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9519 34.2201 52.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8874 33.1258 51.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2443 33.3742 56.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8506 32.7011 59.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6205 31.9255 59.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2231 31.9635 59.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5887 32.4978 57.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0401 26.9809 56.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0179 27.2405 58.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6474 26.8346 54.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4965 26.6686 52.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5387 28.6851 51.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9339 31.1003 54.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0980 32.6179 55.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3734 31.4683 47.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 35 1 0 - 1 36 1 0 - 1 37 1 0 - 2 3 1 0 - 2 4 1 0 - 2 61 1 0 - 3 38 1 0 - 3 39 1 0 - 3 40 1 0 - 4 5 1 0 - 4 41 1 0 - 4 42 1 0 - 5 6 1 0 - 5 43 1 0 - 5 44 1 0 - 6 7 1 0 - 6 45 1 0 - 6 46 1 0 - 7 8 1 0 - 8 9 2 0 - 8 13 1 0 - 9 10 1 0 - 9 47 1 0 - 10 11 2 0 - 11 12 1 0 - 11 14 1 0 - 12 13 2 0 - 13 48 1 0 - 14 15 2 0 - 14 34 1 0 - 15 16 1 0 - 15 49 1 0 - 16 17 2 0 - 16 50 1 0 - 17 18 1 0 - 17 51 1 0 - 18 19 1 0 - 18 34 2 0 - 19 20 1 0 - 19 52 1 0 - 19 53 1 0 - 20 21 1 0 - 20 25 1 0 - 21 22 2 0 - 22 23 1 0 - 22 27 1 0 - 23 24 2 0 - 23 54 1 0 - 24 25 1 0 - 24 55 1 0 - 25 26 2 0 - 27 28 2 0 - 27 33 1 0 - 28 29 1 0 - 28 56 1 0 - 29 30 2 0 - 29 57 1 0 - 30 31 1 0 - 30 58 1 0 - 31 32 1 0 - 31 33 2 0 - 33 59 1 0 - 34 60 1 0 -M CHG 1 2 1 -M END -> (1) -CHEMBL3402757_6.5 - -> (1) -6.5 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402757-6.5/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402757-6.5/ligand_backup.sdf deleted file mode 100644 index 4ce6f4d..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402757-6.5/ligand_backup.sdf +++ /dev/null @@ -1,138 +0,0 @@ -CHEMBL3402757_6.5 - OpenBabel10092011113D -Structure written by MMmdl. - 61 64 0 0 1 0 0 0 0 0999 V2000 - 25.3721 31.2219 46.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2292 31.6762 47.5975 N 0 3 0 0 0 0 0 0 0 0 0 0 - 24.1603 30.8253 48.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1810 33.2089 47.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4044 33.8076 48.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4494 33.6181 50.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1499 33.8272 50.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9715 33.6722 51.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9553 33.9009 52.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7187 33.7452 54.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4638 33.3512 54.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4436 33.1319 53.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7129 33.2993 52.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2073 33.0414 56.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2462 33.0690 57.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0331 32.6782 58.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7722 32.2476 58.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7116 32.2359 57.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3201 31.8105 58.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9672 30.4340 57.9355 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4198 30.2849 56.6582 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0471 29.1359 56.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2945 27.9828 57.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8472 28.1166 58.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2070 29.4083 58.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6472 29.5276 59.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3925 28.9878 54.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2472 27.7417 54.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5890 27.6339 53.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0562 28.7685 52.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1910 30.0122 53.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6720 31.1185 52.4235 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8573 30.1210 54.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9312 32.6478 56.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3080 31.8113 45.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2244 30.1595 46.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3194 31.3882 47.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4080 31.2663 49.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1453 30.8109 49.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8709 29.8206 48.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0971 33.6212 46.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2361 33.4125 48.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3385 33.4600 48.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3938 34.8815 48.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8116 32.6248 50.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1665 34.3265 50.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9519 34.2201 52.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8874 33.1258 51.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2443 33.3742 56.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8506 32.7011 59.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6205 31.9255 59.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2231 31.9635 59.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5887 32.4978 57.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0401 26.9809 56.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0179 27.2405 58.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6474 26.8346 54.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4965 26.6686 52.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5387 28.6851 51.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9339 31.1003 54.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0980 32.6179 55.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3734 31.4683 47.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 35 1 0 0 0 0 - 1 36 1 0 0 0 0 - 1 37 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 61 1 0 0 0 0 - 3 38 1 0 0 0 0 - 3 39 1 0 0 0 0 - 3 40 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 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--git a/atm/cmet/001.prep/ligands/CHEMBL3402758-10/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402758-10/ligand.sdf deleted file mode 100644 index 3b89eda..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402758-10/ligand.sdf +++ /dev/null @@ -1,136 +0,0 @@ -CHEMBL3402758_10 - OpenBabel10092011113D -Structure written by MMmdl. - 60 63 0 0 1 0 0 0 0 0999 V2000 - 22.9152 29.8931 48.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2551 30.6483 48.3008 N 0 3 0 0 0 0 0 0 0 0 0 0 - 25.1218 30.4724 47.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0434 32.1319 48.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3059 32.6758 49.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1552 34.0797 49.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9394 34.1774 50.6857 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8832 33.7800 52.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9026 33.9265 52.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7110 33.6572 54.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4739 33.2169 54.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4457 33.0003 53.7775 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6711 33.2812 52.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2175 32.9270 56.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2484 32.9698 57.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0210 32.6233 58.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7528 32.2188 58.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6995 32.1904 57.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3003 31.7816 58.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9556 30.3998 57.9322 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4383 30.2304 56.6462 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0792 29.0738 56.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3118 27.9338 57.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8456 28.0864 58.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1994 29.3881 58.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6461 29.5264 59.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4684 28.9016 54.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2473 27.6429 54.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6426 27.5449 53.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2575 28.7188 52.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4530 29.9497 52.8941 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0494 30.0246 54.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9345 32.5596 56.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3844 29.9730 49.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1448 28.8479 47.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3491 30.3567 47.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0669 30.9958 47.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5712 30.8895 46.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2982 29.4030 46.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7656 32.6740 47.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1997 32.1424 49.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6010 31.9984 50.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1285 32.7270 48.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0407 34.3279 50.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1051 34.8078 49.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8688 34.3330 52.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8477 33.1258 51.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2516 33.2562 56.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8370 32.6599 59.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5869 31.9258 59.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1888 31.9511 59.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5784 32.4646 57.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0698 26.9259 56.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0130 27.2201 58.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5430 26.7263 54.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4839 26.5810 52.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7860 28.6808 51.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1755 31.0262 54.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1066 32.5214 55.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7582 30.2204 49.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 34 1 0 0 0 0 - 1 35 1 0 0 0 0 - 1 36 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 60 1 0 0 0 0 - 3 37 1 0 0 0 0 - 3 38 1 0 0 0 0 - 3 39 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 40 1 0 0 0 0 - 4 41 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 42 1 0 0 0 0 - 5 43 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 44 1 0 0 0 0 - 6 45 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 13 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 46 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 14 1 0 0 0 0 - 12 13 2 0 0 0 0 - 13 47 1 0 0 0 0 - 14 15 2 0 0 0 0 - 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51.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6336 31.3985 52.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1600 30.2110 53.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0411 28.9713 52.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5894 27.8236 52.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2507 27.8961 54.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3948 29.1224 54.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8475 30.2695 54.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0486 29.2328 56.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4293 30.3667 56.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9686 30.4824 57.9555 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3331 31.8461 58.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7206 32.2720 57.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7963 32.2649 58.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0522 32.6951 58.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2472 33.0977 57.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1958 33.0793 56.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9239 32.6937 56.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4330 33.3796 54.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6802 33.7794 54.2962 N 0 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54.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0486 29.2328 56.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4293 30.3667 56.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9686 30.4824 57.9555 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3331 31.8461 58.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7206 32.2720 57.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7963 32.2649 58.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0522 32.6951 58.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2472 33.0977 57.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1958 33.0793 56.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9239 32.6937 56.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4330 33.3796 54.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6802 33.7794 54.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9031 33.9133 52.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9128 33.6533 51.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0590 33.7624 50.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3682 33.8936 50.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2906 34.1837 48.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4426 33.2044 47.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0473 31.7801 47.8070 N 0 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25.0957 34.1824 53.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7495 33.8877 54.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5277 33.3148 54.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6559 33.0070 53.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0377 33.3162 52.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1444 32.9496 56.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1013 32.9515 57.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7807 32.5462 58.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4873 32.1321 58.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5035 32.1395 57.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0756 31.7262 58.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7788 30.3264 57.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3220 30.1063 56.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0578 28.9232 55.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2639 27.8190 56.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7247 28.0235 58.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0267 29.3467 58.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4528 29.5258 59.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5859 28.6953 54.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8374 29.6707 53.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4128 29.4909 52.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7329 28.3325 51.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4785 27.3446 52.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9055 27.5253 54.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7887 26.1237 52.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2471 25.1517 52.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8349 32.5514 56.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0981 28.8539 47.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4604 29.5878 47.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6463 29.8069 49.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6208 29.9926 45.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4917 31.7762 45.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9979 30.7731 45.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2138 32.0440 47.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5642 33.0446 47.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7769 32.7183 49.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4097 31.8543 49.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9769 33.9265 49.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3180 34.7240 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46 1 0 - 6 47 1 0 - 7 8 1 0 - 8 9 2 0 - 8 13 1 0 - 9 10 1 0 - 9 48 1 0 - 10 11 2 0 - 11 12 1 0 - 11 14 1 0 - 12 13 2 0 - 13 49 1 0 - 14 15 2 0 - 14 35 1 0 - 15 16 1 0 - 15 50 1 0 - 16 17 2 0 - 16 51 1 0 - 17 18 1 0 - 17 52 1 0 - 18 19 1 0 - 18 35 2 0 - 19 20 1 0 - 19 53 1 0 - 19 54 1 0 - 20 21 1 0 - 20 25 1 0 - 21 22 2 0 - 22 23 1 0 - 22 27 1 0 - 23 24 2 0 - 23 55 1 0 - 24 25 1 0 - 24 56 1 0 - 25 26 2 0 - 27 28 2 0 - 27 32 1 0 - 28 29 1 0 - 28 57 1 0 - 29 30 2 0 - 29 58 1 0 - 30 31 1 0 - 30 59 1 0 - 31 32 2 0 - 31 33 1 0 - 32 60 1 0 - 33 34 3 0 - 35 61 1 0 -M CHG 1 2 1 -M END -> (1) -CHEMBL3402760_1 - -> (1) -1 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402760-1/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402760-1/ligand_backup.sdf deleted file mode 100644 index 11257cb..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402760-1/ligand_backup.sdf +++ /dev/null @@ -1,140 +0,0 @@ -CHEMBL3402760_1 - OpenBabel10092011113D -Structure written by MMmdl. - 62 65 0 0 1 0 0 0 0 0999 V2000 - 24.5142 29.6953 47.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0478 30.9914 47.3121 N 0 3 0 0 0 0 0 0 0 0 0 0 - 25.0352 30.8721 45.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2814 32.2462 47.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6889 32.6254 49.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0700 33.9609 49.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6994 34.3776 50.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2676 33.9261 52.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0957 34.1824 53.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7495 33.8877 54.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5277 33.3148 54.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6559 33.0070 53.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0377 33.3162 52.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1444 32.9496 56.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1013 32.9515 57.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7807 32.5462 58.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4873 32.1321 58.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5035 32.1395 57.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0756 31.7262 58.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7788 30.3264 57.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3220 30.1063 56.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0578 28.9232 55.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2639 27.8190 56.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7247 28.0235 58.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0267 29.3467 58.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4528 29.5258 59.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5859 28.6953 54.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8374 29.6707 53.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4128 29.4909 52.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7329 28.3325 51.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4785 27.3446 52.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9055 27.5253 54.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7887 26.1237 52.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2471 25.1517 52.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8349 32.5514 56.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0981 28.8539 47.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4604 29.5878 47.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6463 29.8069 49.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6208 29.9926 45.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4917 31.7762 45.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9979 30.7731 45.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2138 32.0440 47.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5642 33.0446 47.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7769 32.7183 49.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4097 31.8543 49.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9769 33.9265 49.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3180 34.7240 48.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0425 34.6825 53.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2995 33.1186 51.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1196 33.2487 56.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5425 32.5454 59.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2477 31.8032 59.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3795 32.3699 57.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8732 31.9406 59.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0824 26.7951 56.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8855 27.1800 58.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3708 30.5777 53.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6160 30.2516 51.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4168 28.2056 50.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6976 26.7470 54.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0682 32.5367 55.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0123 31.1088 47.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 36 1 0 0 0 0 - 1 37 1 0 0 0 0 - 1 38 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 62 1 0 0 0 0 - 3 39 1 0 0 0 0 - 3 40 1 0 0 0 0 - 3 41 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 42 1 0 0 0 0 - 4 43 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 44 1 0 0 0 0 - 5 45 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 46 1 0 0 0 0 - 6 47 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 13 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 48 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 14 1 0 0 0 0 - 12 13 2 0 0 0 0 - 13 49 1 0 0 0 0 - 14 15 2 0 0 0 0 - 14 35 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 50 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 51 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 52 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 35 2 0 0 0 0 - 19 20 1 0 0 0 0 - 19 53 1 0 0 0 0 - 19 54 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 25 1 0 0 0 0 - 21 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 27 1 0 0 0 0 - 23 24 2 0 0 0 0 - 23 55 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 56 1 0 0 0 0 - 25 26 2 0 0 0 0 - 27 28 2 0 0 0 0 - 27 32 1 0 0 0 0 - 28 29 1 0 0 0 0 - 28 57 1 0 0 0 0 - 29 30 2 0 0 0 0 - 29 58 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 59 1 0 0 0 0 - 31 32 2 0 0 0 0 - 31 33 1 0 0 0 0 - 32 60 1 0 0 0 0 - 33 34 3 0 0 0 0 - 35 61 1 0 0 0 0 -M CHG 1 2 1 -M END -> -CHEMBL3402760_1 - -> -1 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402761-1/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402761-1/ligand.sdf deleted file mode 100644 index c31d2ea..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402761-1/ligand.sdf +++ /dev/null @@ -1,142 +0,0 @@ -CHEMBL3402761_1 - OpenBabel10092011113D -Structure written by MMmdl. - 63 67 0 0 1 0 0 0 0 0999 V2000 - 20.6270 29.5265 59.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1829 29.3653 58.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8506 28.0457 58.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3754 27.8491 57.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1767 28.9531 56.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4497 30.1369 56.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9289 30.3529 57.8691 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2272 31.7541 58.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6335 32.2198 57.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6557 32.2345 58.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9255 32.6947 58.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1809 33.1262 57.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1796 33.1186 56.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8982 32.6757 56.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4866 33.4885 54.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7735 33.7939 54.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0455 33.9261 53.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0793 33.7512 52.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4620 33.8044 50.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5165 33.5647 49.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8204 32.1758 49.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1410 31.3200 48.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2179 30.1779 48.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5690 29.2456 47.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9278 28.8247 47.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8503 29.9097 47.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5319 30.8525 48.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7764 33.5181 52.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4655 33.3787 53.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7029 28.7100 54.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9902 29.6554 53.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5804 29.4532 52.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8711 28.3033 52.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5750 27.3490 53.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9978 27.5468 54.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8353 26.1529 52.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2471 25.2029 52.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0054 27.1985 58.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1747 26.8274 56.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0624 31.9423 59.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5002 32.4009 57.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4704 31.8955 59.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7161 32.7081 59.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1811 33.4579 56.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0942 32.6452 55.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0725 34.1248 52.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0621 33.6894 48.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7678 34.3543 49.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7449 32.3447 49.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0711 31.6427 50.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2387 29.6086 49.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1943 30.5352 48.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9285 28.3638 47.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3764 29.7434 46.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8514 29.5045 47.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8528 30.4604 46.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7139 30.3366 49.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2195 31.6992 48.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9441 33.3882 51.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5448 30.5542 53.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8169 30.1842 51.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5652 28.1587 51.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7611 26.7954 55.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 38 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 39 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 30 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 40 1 0 0 0 0 - 8 41 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 14 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 42 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 43 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 44 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 15 1 0 0 0 0 - 14 45 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 29 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 17 46 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 28 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 47 1 0 0 0 0 - 20 48 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 49 1 0 0 0 0 - 21 50 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 27 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 51 1 0 0 0 0 - 23 52 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 53 1 0 0 0 0 - 24 54 1 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 55 1 0 0 0 0 - 26 56 1 0 0 0 0 - 27 57 1 0 0 0 0 - 27 58 1 0 0 0 0 - 28 29 2 0 0 0 0 - 28 59 1 0 0 0 0 - 30 31 2 0 0 0 0 - 30 35 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 60 1 0 0 0 0 - 32 33 2 0 0 0 0 - 32 61 1 0 0 0 0 - 33 34 1 0 0 0 0 - 33 62 1 0 0 0 0 - 34 35 2 0 0 0 0 - 34 36 1 0 0 0 0 - 35 63 1 0 0 0 0 - 36 37 3 0 0 0 0 -M END -> -CHEMBL3402761_1 - -> -1 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402762-1/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402762-1/ligand.sdf deleted file mode 100644 index 8192575..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402762-1/ligand.sdf +++ /dev/null @@ -1,149 +0,0 @@ -CHEMBL3402762_1 - RDKit 3D - - 66 70 0 0 1 0 0 0 0 0999 V2000 - 25.2972 29.3647 46.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0472 30.5455 47.6646 N 0 0 2 0 0 0 0 0 0 0 0 0 - 23.6340 30.4434 48.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4401 31.5920 49.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6806 32.9771 48.6432 C 0 0 1 0 0 0 0 0 0 0 0 0 - 23.5016 34.1241 49.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4712 34.0336 50.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0941 33.7587 52.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0463 33.9328 53.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7792 33.7416 54.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5184 33.3355 54.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5278 33.1163 53.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8299 33.3247 52.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2238 33.0313 56.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2415 33.0442 57.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9955 32.6644 58.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7234 32.2550 58.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6814 32.2510 57.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2776 31.8222 58.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9596 30.4283 57.9055 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5057 30.2203 56.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2468 29.0387 56.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4363 27.9257 57.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8875 28.1176 58.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2068 29.4347 58.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6455 29.5966 59.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7906 28.8114 54.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1078 29.7541 53.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7040 29.5653 52.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9727 28.4346 52.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6452 27.4857 53.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0626 27.6673 54.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8662 26.3141 52.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2469 25.3833 52.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9323 32.6609 56.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0622 33.0303 47.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2640 31.8925 46.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1789 28.4422 47.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3189 29.4533 46.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5692 29.4223 45.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9124 30.4809 47.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5641 29.4777 48.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1182 31.4437 50.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4311 31.5422 49.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9233 33.1220 47.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6730 35.0747 49.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4649 34.1812 49.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0449 34.2630 52.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0200 33.1298 51.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2505 33.3245 56.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8048 32.6723 59.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5475 31.9264 59.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1415 32.0069 59.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5506 32.4823 57.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2477 26.9076 56.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0324 27.2661 58.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6758 30.6403 53.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9589 30.2997 51.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6668 28.3038 51.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7985 26.9210 55.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1162 32.6438 55.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8511 32.9816 48.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1907 33.9891 47.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5527 31.9411 46.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2809 31.8898 46.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7364 30.5092 48.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 38 1 0 - 1 39 1 0 - 1 40 1 0 - 2 3 1 0 - 2 37 1 0 - 2 66 1 1 - 3 4 1 0 - 3 41 1 0 - 3 42 1 0 - 4 5 1 0 - 4 43 1 0 - 4 44 1 0 - 5 6 1 0 - 5 36 1 0 - 5 45 1 6 - 6 7 1 0 - 6 46 1 0 - 6 47 1 0 - 7 8 1 0 - 8 9 2 0 - 8 13 1 0 - 9 10 1 0 - 9 48 1 0 - 10 11 2 0 - 11 12 1 0 - 11 14 1 0 - 12 13 2 0 - 13 49 1 0 - 14 15 2 0 - 14 35 1 0 - 15 16 1 0 - 15 50 1 0 - 16 17 2 0 - 16 51 1 0 - 17 18 1 0 - 17 52 1 0 - 18 19 1 0 - 18 35 2 0 - 19 20 1 0 - 19 53 1 0 - 19 54 1 0 - 20 21 1 0 - 20 25 1 0 - 21 22 2 0 - 22 23 1 0 - 22 27 1 0 - 23 24 2 0 - 23 55 1 0 - 24 25 1 0 - 24 56 1 0 - 25 26 2 0 - 27 28 2 0 - 27 32 1 0 - 28 29 1 0 - 28 57 1 0 - 29 30 2 0 - 29 58 1 0 - 30 31 1 0 - 30 59 1 0 - 31 32 2 0 - 31 33 1 0 - 32 60 1 0 - 33 34 3 0 - 35 61 1 0 - 36 37 1 0 - 36 62 1 0 - 36 63 1 0 - 37 64 1 0 - 37 65 1 0 -M CHG 1 2 1 -M END -> (1) -CHEMBL3402762_1 - -> (1) -1 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402762-1/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402762-1/ligand_backup.sdf deleted file mode 100644 index aba468f..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402762-1/ligand_backup.sdf +++ /dev/null @@ -1,149 +0,0 @@ -CHEMBL3402762_1 - OpenBabel10092011113D -Structure written by MMmdl. - 66 70 0 0 1 0 0 0 0 0999 V2000 - 25.2972 29.3647 46.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0472 30.5455 47.6646 N 0 3 2 0 0 0 0 0 0 0 0 0 - 23.6340 30.4434 48.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4401 31.5920 49.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6806 32.9771 48.6432 C 0 0 1 0 0 0 0 0 0 0 0 0 - 23.5016 34.1241 49.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4712 34.0336 50.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0941 33.7587 52.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0463 33.9328 53.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7792 33.7416 54.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5184 33.3355 54.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5278 33.1163 53.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8299 33.3247 52.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2238 33.0313 56.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2415 33.0442 57.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9955 32.6644 58.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7234 32.2550 58.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6814 32.2510 57.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2776 31.8222 58.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9596 30.4283 57.9055 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5057 30.2203 56.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2468 29.0387 56.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4363 27.9257 57.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8875 28.1176 58.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2068 29.4347 58.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6455 29.5966 59.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7906 28.8114 54.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1078 29.7541 53.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7040 29.5653 52.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9727 28.4346 52.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6452 27.4857 53.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0626 27.6673 54.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8662 26.3141 52.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2469 25.3833 52.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9323 32.6609 56.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0622 33.0303 47.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2640 31.8925 46.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1789 28.4422 47.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3189 29.4533 46.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5692 29.4223 45.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9124 30.4809 47.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5641 29.4777 48.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1182 31.4437 50.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4311 31.5422 49.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9233 33.1220 47.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6730 35.0747 49.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4649 34.1812 49.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0449 34.2630 52.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0200 33.1298 51.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2505 33.3245 56.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8048 32.6723 59.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5475 31.9264 59.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1415 32.0069 59.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5506 32.4823 57.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2477 26.9076 56.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0324 27.2661 58.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6758 30.6403 53.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9589 30.2997 51.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6668 28.3038 51.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7985 26.9210 55.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1162 32.6438 55.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8511 32.9816 48.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1907 33.9891 47.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5527 31.9411 46.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2809 31.8898 46.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7364 30.5092 48.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 38 1 0 0 0 0 - 1 39 1 0 0 0 0 - 1 40 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 37 1 0 0 0 0 - 2 66 1 1 0 0 0 - 3 4 1 0 0 0 0 - 3 41 1 0 0 0 0 - 3 42 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 43 1 0 0 0 0 - 4 44 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 36 1 0 0 0 0 - 5 45 1 6 0 0 0 - 6 7 1 0 0 0 0 - 6 46 1 0 0 0 0 - 6 47 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 13 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 48 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 14 1 0 0 0 0 - 12 13 2 0 0 0 0 - 13 49 1 0 0 0 0 - 14 15 2 0 0 0 0 - 14 35 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 50 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 51 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 52 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 35 2 0 0 0 0 - 19 20 1 0 0 0 0 - 19 53 1 0 0 0 0 - 19 54 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 25 1 0 0 0 0 - 21 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 27 1 0 0 0 0 - 23 24 2 0 0 0 0 - 23 55 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 56 1 0 0 0 0 - 25 26 2 0 0 0 0 - 27 28 2 0 0 0 0 - 27 32 1 0 0 0 0 - 28 29 1 0 0 0 0 - 28 57 1 0 0 0 0 - 29 30 2 0 0 0 0 - 29 58 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 59 1 0 0 0 0 - 31 32 2 0 0 0 0 - 31 33 1 0 0 0 0 - 32 60 1 0 0 0 0 - 33 34 3 0 0 0 0 - 35 61 1 0 0 0 0 - 36 37 1 0 0 0 0 - 36 62 1 0 0 0 0 - 36 63 1 0 0 0 0 - 37 64 1 0 0 0 0 - 37 65 1 0 0 0 0 -M CHG 1 2 1 -M END -> -CHEMBL3402762_1 - -> -1 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402763-90/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402763-90/ligand.sdf deleted file mode 100644 index 350136e..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402763-90/ligand.sdf +++ /dev/null @@ -1,141 +0,0 @@ -CHEMBL3402763_90 - OpenBabel10092011113D -Structure written by MMmdl. - 63 65 0 0 1 0 0 0 0 0999 V2000 - 24.4727 31.0016 48.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5300 32.4421 47.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8471 33.1263 47.9174 N 0 3 0 0 0 0 0 0 0 0 0 0 - 26.5582 33.8236 46.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9680 34.3135 47.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7037 34.0574 49.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0196 33.3694 50.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1207 34.2204 51.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2089 33.7070 52.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4274 33.8425 53.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4468 34.3262 54.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3143 33.3489 54.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1199 33.0979 55.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1414 33.1258 56.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8696 32.7659 58.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5879 32.3615 58.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5635 32.3202 57.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1562 31.8850 58.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8644 30.4717 57.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3890 30.2278 56.4402 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0442 29.0918 55.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2131 27.7463 56.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8987 27.7561 58.3757 S 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1827 29.5317 58.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6467 29.8222 59.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4155 29.0391 54.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9456 30.2139 53.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3441 30.1691 52.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2051 28.9511 52.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4736 28.8975 50.5073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6526 27.7758 52.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2471 27.8189 53.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8327 32.7061 56.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5968 30.4811 47.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4033 30.9609 49.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3532 30.4260 47.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5177 32.4252 46.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6976 33.0693 47.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6196 33.0663 45.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9002 34.6318 46.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5062 34.6317 46.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5571 33.5279 47.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9415 35.1731 47.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7217 34.3261 49.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1693 34.9484 48.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9675 33.2044 50.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4667 32.3939 50.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1498 34.2162 51.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8575 35.2572 51.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5395 33.1075 53.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1537 33.4086 56.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6629 32.7886 58.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3957 32.0656 59.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9788 32.1176 59.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4347 32.5167 57.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2473 27.2434 56.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8772 27.1004 56.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0354 31.1729 54.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9904 31.0770 52.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5495 26.8304 52.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5791 26.8796 54.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0378 32.6610 55.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4658 32.3740 48.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 34 1 0 0 0 0 - 1 35 1 0 0 0 0 - 1 36 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 37 1 0 0 0 0 - 2 38 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 63 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 39 1 0 0 0 0 - 4 40 1 0 0 0 0 - 5 41 1 0 0 0 0 - 5 42 1 0 0 0 0 - 5 43 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 44 1 0 0 0 0 - 6 45 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 46 1 0 0 0 0 - 7 47 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 48 1 0 0 0 0 - 8 49 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 50 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 33 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 51 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 52 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 53 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 33 2 0 0 0 0 - 18 19 1 0 0 0 0 - 18 54 1 0 0 0 0 - 18 55 1 0 0 0 0 - 19 20 1 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 2 0 0 0 0 - 21 22 1 0 0 0 0 - 21 26 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 56 1 0 0 0 0 - 22 57 1 0 0 0 0 - 23 24 1 0 0 0 0 - 24 25 2 0 0 0 0 - 26 27 2 0 0 0 0 - 26 32 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 58 1 0 0 0 0 - 28 29 2 0 0 0 0 - 28 59 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 31 1 0 0 0 0 - 31 32 2 0 0 0 0 - 31 60 1 0 0 0 0 - 32 61 1 0 0 0 0 - 33 62 1 0 0 0 0 -M CHG 1 3 1 -M END -> -CHEMBL3402763_90 - -> -90 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402764-90/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402764-90/ligand.sdf deleted file mode 100644 index 70b9e80..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402764-90/ligand.sdf +++ /dev/null @@ -1,129 +0,0 @@ -CHEMBL3402764_90 - OpenBabel10092011113D -Structure written by MMmdl. - 57 59 0 0 1 0 0 0 0 0999 V2000 - 24.4983 32.6426 47.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8477 33.1265 47.9776 N 0 3 0 0 0 0 0 0 0 0 0 0 - 26.7282 33.7516 46.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7070 34.0817 49.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9669 33.4120 50.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0476 34.2680 51.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1442 33.7553 52.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4004 33.8646 53.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4439 34.3239 54.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2956 33.3782 54.5987 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1427 33.0843 55.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1938 33.1130 56.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9701 32.7046 58.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7094 32.2562 58.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6523 32.2304 57.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2620 31.7774 58.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9517 30.3721 57.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4515 30.1430 56.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1719 28.9566 56.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4049 27.8574 57.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8897 28.0688 58.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2101 29.3962 58.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6471 29.5714 59.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6411 28.7040 54.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9457 27.5247 54.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4541 27.3084 53.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6594 28.2659 52.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1816 28.0564 50.8899 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3519 29.4381 52.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8414 29.6559 53.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8740 32.6562 56.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9868 32.0683 48.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7173 32.0099 46.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9268 33.5257 47.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6879 34.0173 47.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2116 34.6326 46.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8650 32.9982 46.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7316 34.3260 49.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2033 34.9796 48.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9164 33.2654 50.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3859 32.4241 50.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0764 34.2786 51.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7726 35.2996 51.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4979 33.1553 54.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1884 33.4288 56.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7862 32.7203 58.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5539 31.9248 59.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1375 31.9754 59.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5167 32.4201 57.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2194 26.8341 56.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0661 27.2285 58.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7647 26.7541 55.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9208 26.3981 52.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5097 30.1723 51.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3813 30.5702 53.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0578 32.6204 55.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3475 32.3089 48.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 32 1 0 0 0 0 - 1 33 1 0 0 0 0 - 1 34 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 57 1 0 0 0 0 - 3 35 1 0 0 0 0 - 3 36 1 0 0 0 0 - 3 37 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 38 1 0 0 0 0 - 4 39 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 40 1 0 0 0 0 - 5 41 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 42 1 0 0 0 0 - 6 43 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 44 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 31 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 45 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 46 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 47 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 31 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 48 1 0 0 0 0 - 16 49 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 1 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 2 0 0 0 0 - 20 50 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 51 1 0 0 0 0 - 22 23 2 0 0 0 0 - 24 25 2 0 0 0 0 - 24 30 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 52 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 53 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 29 30 2 0 0 0 0 - 29 54 1 0 0 0 0 - 30 55 1 0 0 0 0 - 31 56 1 0 0 0 0 -M CHG 1 2 1 -M END -> -CHEMBL3402764_90 - -> -90 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf deleted file mode 100644 index 5962608..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf +++ /dev/null @@ -1,140 +0,0 @@ -CHEMBL3402765_11-charged-pKa-8.1 - RDKit 3D - - 62 65 0 0 1 0 0 0 0 0999 V2000 - 17.2816 31.0754 52.1112 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5663 29.9576 52.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2204 28.7069 52.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5045 27.5609 53.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1492 26.3482 52.5773 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1372 27.6641 54.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4805 28.9202 54.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1932 30.0628 54.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0915 29.0865 56.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4480 30.2440 56.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9872 30.4154 57.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3516 31.7988 58.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7041 32.2478 57.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8361 32.2592 58.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0614 32.6950 58.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1708 33.1134 56.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0463 33.1012 55.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0717 33.4390 54.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1496 33.7673 53.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3229 33.9268 54.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6922 33.9229 52.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5555 34.3241 51.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9605 33.1210 50.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7698 32.4740 49.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2474 31.2754 48.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9826 31.7341 47.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3999 30.4887 46.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2725 29.6655 46.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5838 29.1848 47.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0596 30.3553 48.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8149 32.6843 56.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2116 29.4040 58.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6467 29.5340 59.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8462 28.1043 58.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3150 27.9488 57.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7228 28.6247 51.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3289 26.7384 54.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4373 31.0512 54.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3352 31.9552 59.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5785 32.4740 57.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7680 31.9276 59.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9369 32.7045 58.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1406 33.4331 56.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1815 33.4019 54.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4474 34.8305 51.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0329 35.0555 50.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4479 32.3780 51.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7125 33.4630 49.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2443 33.1592 49.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0627 32.0705 50.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8476 32.3258 47.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2873 32.3578 47.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1483 29.9176 47.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8649 30.7828 45.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2465 28.5388 48.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7528 28.5585 47.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5999 30.0141 49.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3468 30.9683 48.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9378 32.6688 55.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0003 27.2406 58.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0693 26.9394 56.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8973 30.7375 49.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 2 0 - 2 8 1 0 - 3 4 1 0 - 3 36 1 0 - 4 5 1 0 - 4 6 2 0 - 6 7 1 0 - 6 37 1 0 - 7 8 2 0 - 7 9 1 0 - 8 38 1 0 - 9 10 2 0 - 9 35 1 0 - 10 11 1 0 - 11 12 1 0 - 11 32 1 0 - 12 13 1 0 - 12 39 1 0 - 12 40 1 0 - 13 14 2 0 - 13 31 1 0 - 14 15 1 0 - 14 41 1 0 - 15 16 2 0 - 15 42 1 0 - 16 17 1 0 - 16 43 1 0 - 17 18 1 0 - 17 31 2 0 - 18 19 1 0 - 18 44 1 0 - 19 20 2 0 - 19 21 1 0 - 21 22 1 0 - 22 23 1 0 - 22 45 1 0 - 22 46 1 0 - 23 24 1 0 - 23 47 1 0 - 23 48 1 0 - 24 25 1 0 - 24 49 1 0 - 24 50 1 0 - 25 26 1 0 - 25 30 1 0 - 25 62 1 0 - 26 27 1 0 - 26 51 1 0 - 26 52 1 0 - 27 28 1 0 - 27 53 1 0 - 27 54 1 0 - 28 29 1 0 - 29 30 1 0 - 29 55 1 0 - 29 56 1 0 - 30 57 1 0 - 30 58 1 0 - 31 59 1 0 - 32 33 2 0 - 32 34 1 0 - 34 35 2 0 - 34 60 1 0 - 35 61 1 0 -M CHG 1 25 1 -M END -> (1) -CHEMBL3402765_11-charged-pKa-8.1 - -> (1) -11 - -$$$$ diff --git a/atm/cmet/001.prep/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand_backup.sdf b/atm/cmet/001.prep/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand_backup.sdf deleted file mode 100644 index b555388..0000000 --- a/atm/cmet/001.prep/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand_backup.sdf +++ /dev/null @@ -1,140 +0,0 @@ -CHEMBL3402765_11-charged-pKa-8.1 - OpenBabel10092011113D -Structure written by MMmdl. - 62 65 0 0 1 0 0 0 0 0999 V2000 - 17.2816 31.0754 52.1112 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5663 29.9576 52.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2204 28.7069 52.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5045 27.5609 53.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1492 26.3482 52.5773 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1372 27.6641 54.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4805 28.9202 54.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1932 30.0628 54.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0915 29.0865 56.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4480 30.2440 56.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9872 30.4154 57.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3516 31.7988 58.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7041 32.2478 57.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8361 32.2592 58.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0614 32.6950 58.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1708 33.1134 56.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0463 33.1012 55.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0717 33.4390 54.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1496 33.7673 53.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3229 33.9268 54.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6922 33.9229 52.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5555 34.3241 51.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9605 33.1210 50.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7698 32.4740 49.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2474 31.2754 48.9228 N 0 3 0 0 0 0 0 0 0 0 0 0 - 24.9826 31.7341 47.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3999 30.4887 46.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2725 29.6655 46.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5838 29.1848 47.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0596 30.3553 48.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8149 32.6843 56.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2116 29.4040 58.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6467 29.5340 59.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8462 28.1043 58.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3150 27.9488 57.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7228 28.6247 51.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3289 26.7384 54.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4373 31.0512 54.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3352 31.9552 59.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5785 32.4740 57.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7680 31.9276 59.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9369 32.7045 58.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1406 33.4331 56.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1815 33.4019 54.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4474 34.8305 51.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0329 35.0555 50.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4479 32.3780 51.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7125 33.4630 49.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2443 33.1592 49.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0627 32.0705 50.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8476 32.3258 47.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2873 32.3578 47.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1483 29.9176 47.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8649 30.7828 45.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2465 28.5388 48.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7528 28.5585 47.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5999 30.0141 49.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3468 30.9683 48.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9378 32.6688 55.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0003 27.2406 58.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0693 26.9394 56.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8973 30.7375 49.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 8 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 36 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 6 37 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 8 38 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 35 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 32 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 39 1 0 0 0 0 - 12 40 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 31 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 41 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 42 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 43 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 31 2 0 0 0 0 - 18 19 1 0 0 0 0 - 18 44 1 0 0 0 0 - 19 20 2 0 0 0 0 - 19 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 45 1 0 0 0 0 - 22 46 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 47 1 0 0 0 0 - 23 48 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 49 1 0 0 0 0 - 24 50 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 30 1 0 0 0 0 - 25 62 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 51 1 0 0 0 0 - 26 52 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 53 1 0 0 0 0 - 27 54 1 0 0 0 0 - 28 29 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 55 1 0 0 0 0 - 29 56 1 0 0 0 0 - 30 57 1 0 0 0 0 - 30 58 1 0 0 0 0 - 31 59 1 0 0 0 0 - 32 33 2 0 0 0 0 - 32 34 1 0 0 0 0 - 34 35 2 0 0 0 0 - 34 60 1 0 0 0 0 - 35 61 1 0 0 0 0 -M CHG 1 25 1 -M END -> -CHEMBL3402765_11-charged-pKa-8.1 - -> -11 - -$$$$ diff --git a/atm/cmet/001.prep/proteins/cmet/4r1y_prepared.pdb b/atm/cmet/001.prep/proteins/cmet/4r1y_prepared.pdb deleted file mode 100644 index b313d3a..0000000 --- a/atm/cmet/001.prep/proteins/cmet/4r1y_prepared.pdb +++ /dev/null @@ -1,4589 +0,0 @@ -REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 -REMARK 888 -REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) -TITLE met_4R1Y_clean_protein -MODEL 1 -ATOM 1 N LEU A1062 15.743 40.920 84.379 1.00 43.21 N1+ -ATOM 2 CA LEU A1062 15.476 40.166 83.150 1.00 43.45 C -ATOM 3 C LEU A1062 16.775 39.851 82.390 1.00 43.77 C -ATOM 4 O LEU A1062 17.671 40.695 82.329 1.00 43.91 O -ATOM 5 CB LEU A1062 14.471 40.963 82.279 1.00 42.92 C -ATOM 6 CG LEU A1062 14.044 40.309 80.937 1.00 42.93 C -ATOM 7 CD1 LEU A1062 13.414 38.910 81.123 1.00 42.75 C -ATOM 8 CD2 LEU A1062 13.129 41.255 80.131 1.00 41.81 C -ATOM 9 H1 LEU A1062 15.383 41.864 84.400 1.00 0.00 H -ATOM 10 HA LEU A1062 15.015 39.224 83.452 1.00 0.00 H -ATOM 11 HB3 LEU A1062 14.902 41.943 82.065 1.00 0.00 H -ATOM 12 HB2 LEU A1062 13.575 41.157 82.869 1.00 0.00 H -ATOM 13 HG LEU A1062 14.940 40.181 80.328 1.00 0.00 H -ATOM 14 HD11 LEU A1062 12.512 38.774 80.527 1.00 0.00 H -ATOM 15 HD12 LEU A1062 14.111 38.130 80.817 1.00 0.00 H -ATOM 16 HD13 LEU A1062 13.141 38.718 82.160 1.00 0.00 H -ATOM 17 HD21 LEU A1062 13.504 41.381 79.114 1.00 0.00 H -ATOM 18 HD22 LEU A1062 12.104 40.890 80.056 1.00 0.00 H -ATOM 19 HD23 LEU A1062 13.077 42.249 80.575 1.00 0.00 H -ATOM 20 N VAL A1063 16.830 38.642 81.812 1.00 43.99 N -ATOM 21 CA VAL A1063 17.943 38.139 81.009 1.00 44.40 C -ATOM 22 C VAL A1063 17.959 38.723 79.578 1.00 44.93 C -ATOM 23 O VAL A1063 17.909 38.000 78.581 1.00 45.77 O -ATOM 24 CB VAL A1063 17.976 36.587 80.993 0.00 45.99 C -ATOM 25 CG1 VAL A1063 18.451 36.028 82.343 0.00 45.94 C -ATOM 26 CG2 VAL A1063 16.635 35.950 80.598 0.00 45.96 C -ATOM 27 H VAL A1063 16.049 38.011 81.915 1.00 0.00 H -ATOM 28 HA VAL A1063 18.870 38.474 81.479 1.00 0.00 H -ATOM 29 HB VAL A1063 18.717 36.263 80.260 1.00 0.00 H -ATOM 30 HG11 VAL A1063 18.513 34.940 82.320 1.00 0.00 H -ATOM 31 HG12 VAL A1063 19.442 36.404 82.599 1.00 0.00 H -ATOM 32 HG13 VAL A1063 17.772 36.304 83.150 1.00 0.00 H -ATOM 33 HG21 VAL A1063 16.737 34.868 80.528 1.00 0.00 H -ATOM 34 HG22 VAL A1063 15.862 36.149 81.341 1.00 0.00 H -ATOM 35 HG23 VAL A1063 16.272 36.323 79.642 1.00 0.00 H -ATOM 36 N GLN A1064 18.131 40.051 79.522 1.00 45.43 N -ATOM 37 CA GLN A1064 18.691 40.756 78.380 1.00 44.64 C -ATOM 38 C GLN A1064 20.216 40.851 78.553 1.00 45.05 C -ATOM 39 O GLN A1064 20.783 41.940 78.644 1.00 44.50 O -ATOM 40 CB GLN A1064 17.929 42.068 78.098 1.00 44.11 C -ATOM 41 CG GLN A1064 17.791 43.071 79.259 0.00 45.91 C -ATOM 42 CD GLN A1064 16.811 44.184 78.879 0.00 45.90 C -ATOM 43 NE2 GLN A1064 17.325 45.383 78.598 0.00 45.82 N -ATOM 44 OE1 GLN A1064 15.603 43.961 78.834 0.00 45.83 O -ATOM 45 H GLN A1064 18.121 40.572 80.391 1.00 0.00 H -ATOM 46 HA GLN A1064 18.542 40.153 77.482 1.00 0.00 H -ATOM 47 HB3 GLN A1064 16.931 41.789 77.755 1.00 0.00 H -ATOM 48 HB2 GLN A1064 18.393 42.571 77.248 1.00 0.00 H -ATOM 49 HG3 GLN A1064 18.760 43.491 79.531 1.00 0.00 H -ATOM 50 HG2 GLN A1064 17.403 42.578 80.150 1.00 0.00 H -ATOM 51 HE22 GLN A1064 16.714 46.146 78.343 1.00 0.00 H -ATOM 52 HE21 GLN A1064 18.321 45.538 78.642 1.00 0.00 H -ATOM 53 N ALA A1065 20.846 39.658 78.504 1.00 42.95 N -ATOM 54 CA ALA A1065 22.268 39.423 78.222 1.00 42.46 C -ATOM 55 C ALA A1065 22.661 39.807 76.779 1.00 41.55 C -ATOM 56 O ALA A1065 23.837 39.721 76.424 1.00 40.14 O -ATOM 57 CB ALA A1065 22.592 37.949 78.506 1.00 43.18 C -ATOM 58 H ALA A1065 20.273 38.826 78.473 1.00 0.00 H -ATOM 59 HA ALA A1065 22.857 40.045 78.898 1.00 0.00 H -ATOM 60 HB1 ALA A1065 23.654 37.741 78.367 1.00 0.00 H -ATOM 61 HB2 ALA A1065 22.344 37.684 79.534 1.00 0.00 H -ATOM 62 HB3 ALA A1065 22.035 37.281 77.847 1.00 0.00 H -ATOM 63 N VAL A1066 21.669 40.309 76.018 1.00 40.51 N -ATOM 64 CA VAL A1066 21.758 41.133 74.819 1.00 40.08 C -ATOM 65 C VAL A1066 22.788 42.262 74.984 1.00 39.66 C -ATOM 66 O VAL A1066 23.495 42.516 74.022 1.00 40.08 O -ATOM 67 CB VAL A1066 20.371 41.776 74.498 1.00 39.98 C -ATOM 68 CG1 VAL A1066 20.377 42.798 73.340 1.00 41.32 C -ATOM 69 CG2 VAL A1066 19.285 40.712 74.246 1.00 37.98 C -ATOM 70 H VAL A1066 20.741 40.273 76.412 1.00 0.00 H -ATOM 71 HA VAL A1066 22.064 40.499 73.986 1.00 0.00 H -ATOM 72 HB VAL A1066 20.047 42.326 75.384 1.00 0.00 H -ATOM 73 HG11 VAL A1066 19.362 43.056 73.039 1.00 0.00 H -ATOM 74 HG12 VAL A1066 20.858 43.731 73.632 1.00 0.00 H -ATOM 75 HG13 VAL A1066 20.892 42.409 72.462 1.00 0.00 H -ATOM 76 HG21 VAL A1066 18.323 41.171 74.020 1.00 0.00 H -ATOM 77 HG22 VAL A1066 19.543 40.063 73.412 1.00 0.00 H -ATOM 78 HG23 VAL A1066 19.134 40.076 75.118 1.00 0.00 H -ATOM 79 N GLN A1067 22.894 42.839 76.199 1.00 38.31 N -ATOM 80 CA GLN A1067 23.864 43.842 76.656 1.00 37.55 C -ATOM 81 C GLN A1067 25.335 43.559 76.276 1.00 36.50 C -ATOM 82 O GLN A1067 26.005 44.464 75.780 1.00 35.63 O -ATOM 83 CB GLN A1067 23.676 44.020 78.179 0.50 37.30 C -ATOM 84 CG GLN A1067 24.588 45.086 78.829 0.50 37.77 C -ATOM 85 CD GLN A1067 24.352 45.315 80.328 0.50 38.49 C -ATOM 86 NE2 GLN A1067 23.322 44.707 80.924 0.50 39.10 N -ATOM 87 OE1 GLN A1067 25.110 46.051 80.954 0.50 39.55 O -ATOM 88 H GLN A1067 22.254 42.526 76.916 1.00 0.00 H -ATOM 89 HA GLN A1067 23.578 44.786 76.192 1.00 0.00 H -ATOM 90 HB3 GLN A1067 23.824 43.059 78.676 1.00 0.00 H -ATOM 91 HB2 GLN A1067 22.634 44.296 78.355 1.00 0.00 H -ATOM 92 HG3 GLN A1067 24.460 46.040 78.318 1.00 0.00 H -ATOM 93 HG2 GLN A1067 25.637 44.811 78.712 1.00 0.00 H -ATOM 94 HE22 GLN A1067 23.154 44.849 81.909 1.00 0.00 H -ATOM 95 HE21 GLN A1067 22.709 44.102 80.398 1.00 0.00 H -ATOM 96 N HIS A1068 25.797 42.314 76.490 1.00 35.50 N -ATOM 97 CA HIS A1068 27.153 41.851 76.145 1.00 34.84 C -ATOM 98 C HIS A1068 27.338 41.578 74.641 1.00 32.87 C -ATOM 99 O HIS A1068 28.468 41.516 74.159 1.00 32.06 O -ATOM 100 CB HIS A1068 27.476 40.564 76.935 1.00 35.98 C -ATOM 101 CG HIS A1068 27.094 40.589 78.393 1.00 39.10 C -ATOM 102 CD2 HIS A1068 27.474 41.487 79.368 1.00 43.39 C -ATOM 103 ND1 HIS A1068 26.226 39.647 78.956 1.00 43.05 N -ATOM 104 CE1 HIS A1068 26.119 40.005 80.229 1.00 45.00 C -ATOM 105 NE2 HIS A1068 26.832 41.091 80.528 1.00 44.58 N -ATOM 106 H HIS A1068 25.178 41.616 76.879 1.00 0.00 H -ATOM 107 HA HIS A1068 27.861 42.627 76.444 1.00 0.00 H -ATOM 108 HB3 HIS A1068 28.543 40.347 76.869 1.00 0.00 H -ATOM 109 HB2 HIS A1068 26.967 39.712 76.480 1.00 0.00 H -ATOM 110 HD2 HIS A1068 28.120 42.352 79.329 1.00 0.00 H -ATOM 111 HE1 HIS A1068 25.510 39.474 80.946 1.00 0.00 H -ATOM 112 HE2 HIS A1068 26.894 41.538 81.432 1.00 0.00 H -ATOM 113 N VAL A1069 26.206 41.382 73.959 1.00 30.77 N -ATOM 114 CA VAL A1069 26.052 40.955 72.578 1.00 30.45 C -ATOM 115 C VAL A1069 25.718 42.126 71.626 1.00 28.54 C -ATOM 116 O VAL A1069 25.731 41.906 70.415 1.00 27.86 O -ATOM 117 CB VAL A1069 24.957 39.833 72.569 1.00 31.33 C -ATOM 118 CG1 VAL A1069 23.896 39.815 71.462 1.00 33.77 C -ATOM 119 CG2 VAL A1069 25.619 38.461 72.656 1.00 30.01 C -ATOM 120 H VAL A1069 25.335 41.488 74.460 1.00 0.00 H -ATOM 121 HA VAL A1069 26.998 40.538 72.226 1.00 0.00 H -ATOM 122 HB VAL A1069 24.377 39.928 73.489 1.00 0.00 H -ATOM 123 HG11 VAL A1069 23.199 38.995 71.627 1.00 0.00 H -ATOM 124 HG12 VAL A1069 23.315 40.735 71.456 1.00 0.00 H -ATOM 125 HG13 VAL A1069 24.335 39.664 70.482 1.00 0.00 H -ATOM 126 HG21 VAL A1069 24.884 37.667 72.789 1.00 0.00 H -ATOM 127 HG22 VAL A1069 26.183 38.256 71.747 1.00 0.00 H -ATOM 128 HG23 VAL A1069 26.300 38.434 73.505 1.00 0.00 H -ATOM 129 N VAL A1070 25.445 43.338 72.159 1.00 26.60 N -ATOM 130 CA VAL A1070 24.995 44.484 71.367 1.00 27.02 C -ATOM 131 C VAL A1070 26.087 44.953 70.397 1.00 24.74 C -ATOM 132 O VAL A1070 27.163 45.366 70.831 1.00 23.68 O -ATOM 133 CB VAL A1070 24.533 45.738 72.180 1.00 26.39 C -ATOM 134 CG1 VAL A1070 24.063 46.913 71.290 1.00 27.50 C -ATOM 135 CG2 VAL A1070 23.408 45.424 73.166 1.00 30.12 C -ATOM 136 H VAL A1070 25.461 43.460 73.162 1.00 0.00 H -ATOM 137 HA VAL A1070 24.126 44.137 70.815 1.00 0.00 H -ATOM 138 HB VAL A1070 25.373 46.104 72.773 1.00 0.00 H -ATOM 139 HG11 VAL A1070 23.618 47.713 71.882 1.00 0.00 H -ATOM 140 HG12 VAL A1070 24.887 47.371 70.746 1.00 0.00 H -ATOM 141 HG13 VAL A1070 23.316 46.589 70.564 1.00 0.00 H -ATOM 142 HG21 VAL A1070 22.948 46.327 73.567 1.00 0.00 H -ATOM 143 HG22 VAL A1070 22.626 44.825 72.700 1.00 0.00 H -ATOM 144 HG23 VAL A1070 23.816 44.892 74.015 1.00 0.00 H -ATOM 145 N ILE A1071 25.737 44.930 69.108 1.00 24.25 N -ATOM 146 CA ILE A1071 26.431 45.670 68.069 1.00 23.96 C -ATOM 147 C ILE A1071 25.737 47.035 67.998 1.00 23.49 C -ATOM 148 O ILE A1071 24.537 47.092 67.718 1.00 24.05 O -ATOM 149 CB ILE A1071 26.326 44.958 66.693 1.00 23.90 C -ATOM 150 CG1 ILE A1071 27.042 43.589 66.731 1.00 23.10 C -ATOM 151 CG2 ILE A1071 26.867 45.805 65.522 1.00 24.01 C -ATOM 152 CD1 ILE A1071 26.558 42.618 65.651 1.00 25.18 C -ATOM 153 H ILE A1071 24.832 44.556 68.852 1.00 0.00 H -ATOM 154 HA ILE A1071 27.486 45.796 68.320 1.00 0.00 H -ATOM 155 HB ILE A1071 25.269 44.765 66.497 1.00 0.00 H -ATOM 156 HG13 ILE A1071 26.887 43.105 67.695 1.00 0.00 H -ATOM 157 HG12 ILE A1071 28.121 43.729 66.653 1.00 0.00 H -ATOM 158 HG21 ILE A1071 26.817 45.253 64.587 1.00 0.00 H -ATOM 159 HG22 ILE A1071 26.293 46.717 65.364 1.00 0.00 H -ATOM 160 HG23 ILE A1071 27.908 46.084 65.683 1.00 0.00 H -ATOM 161 HD11 ILE A1071 27.129 41.691 65.682 1.00 0.00 H -ATOM 162 HD12 ILE A1071 25.507 42.371 65.799 1.00 0.00 H -ATOM 163 HD13 ILE A1071 26.667 43.027 64.648 1.00 0.00 H -ATOM 164 N GLY A1072 26.501 48.099 68.292 1.00 21.90 N -ATOM 165 CA GLY A1072 26.016 49.479 68.294 1.00 22.49 C -ATOM 166 C GLY A1072 25.535 49.895 66.889 1.00 21.66 C -ATOM 167 O GLY A1072 26.005 49.333 65.897 1.00 20.78 O -ATOM 168 H GLY A1072 27.472 47.957 68.529 1.00 0.00 H -ATOM 169 HA3 GLY A1072 26.823 50.142 68.608 1.00 0.00 H -ATOM 170 HA2 GLY A1072 25.216 49.560 69.030 1.00 0.00 H -ATOM 171 N PRO A1073 24.618 50.880 66.777 1.00 22.74 N -ATOM 172 CA PRO A1073 24.083 51.336 65.478 1.00 22.45 C -ATOM 173 C PRO A1073 25.128 51.962 64.527 1.00 22.66 C -ATOM 174 O PRO A1073 24.908 51.963 63.316 1.00 26.18 O -ATOM 175 CB PRO A1073 22.977 52.328 65.872 1.00 24.07 C -ATOM 176 CG PRO A1073 23.396 52.851 67.238 1.00 23.67 C -ATOM 177 CD PRO A1073 24.041 51.634 67.890 1.00 22.27 C -ATOM 178 HA PRO A1073 23.634 50.490 64.954 1.00 0.00 H -ATOM 179 HB3 PRO A1073 22.030 51.792 65.962 1.00 0.00 H -ATOM 180 HB2 PRO A1073 22.826 53.131 65.149 1.00 0.00 H -ATOM 181 HG3 PRO A1073 22.571 53.266 67.817 1.00 0.00 H -ATOM 182 HG2 PRO A1073 24.145 53.635 67.109 1.00 0.00 H -ATOM 183 HD2 PRO A1073 24.779 51.932 68.636 1.00 0.00 H -ATOM 184 HD3 PRO A1073 23.286 51.015 68.377 1.00 0.00 H -ATOM 185 N SER A1074 26.256 52.430 65.088 1.00 20.82 N -ATOM 186 CA SER A1074 27.423 52.938 64.367 1.00 19.11 C -ATOM 187 C SER A1074 28.316 51.827 63.770 1.00 18.40 C -ATOM 188 O SER A1074 29.166 52.142 62.938 1.00 16.89 O -ATOM 189 CB SER A1074 28.247 53.801 65.344 1.00 19.55 C -ATOM 190 OG SER A1074 27.536 54.971 65.695 1.00 21.14 O -ATOM 191 H SER A1074 26.343 52.416 66.094 1.00 0.00 H -ATOM 192 HA SER A1074 27.086 53.564 63.538 1.00 0.00 H -ATOM 193 HB3 SER A1074 29.190 54.109 64.891 1.00 0.00 H -ATOM 194 HB2 SER A1074 28.495 53.245 66.250 1.00 0.00 H -ATOM 195 HG SER A1074 28.089 55.506 66.270 1.00 0.00 H -ATOM 196 N SER A1075 28.130 50.570 64.211 1.00 15.48 N -ATOM 197 CA SER A1075 28.979 49.425 63.880 1.00 16.63 C -ATOM 198 C SER A1075 28.342 48.438 62.884 1.00 15.55 C -ATOM 199 O SER A1075 28.974 47.424 62.602 1.00 16.31 O -ATOM 200 CB SER A1075 29.386 48.707 65.187 1.00 18.31 C -ATOM 201 OG SER A1075 30.416 49.420 65.839 1.00 16.48 O -ATOM 202 H SER A1075 27.390 50.384 64.876 1.00 0.00 H -ATOM 203 HA SER A1075 29.891 49.769 63.393 1.00 0.00 H -ATOM 204 HB3 SER A1075 29.780 47.708 64.995 1.00 0.00 H -ATOM 205 HB2 SER A1075 28.541 48.585 65.864 1.00 0.00 H -ATOM 206 HG SER A1075 31.232 49.297 65.345 1.00 0.00 H -ATOM 207 N LEU A1076 27.140 48.720 62.352 1.00 14.42 N -ATOM 208 CA LEU A1076 26.494 47.862 61.359 1.00 15.67 C -ATOM 209 C LEU A1076 25.847 48.718 60.269 1.00 14.52 C -ATOM 210 O LEU A1076 24.977 49.537 60.565 1.00 11.51 O -ATOM 211 CB LEU A1076 25.481 46.913 62.046 1.00 15.58 C -ATOM 212 CG LEU A1076 24.820 45.866 61.114 1.00 17.10 C -ATOM 213 CD1 LEU A1076 25.824 44.812 60.600 1.00 21.64 C -ATOM 214 CD2 LEU A1076 23.612 45.207 61.802 1.00 17.50 C -ATOM 215 H LEU A1076 26.657 49.573 62.598 1.00 0.00 H -ATOM 216 HA LEU A1076 27.249 47.243 60.870 1.00 0.00 H -ATOM 217 HB3 LEU A1076 24.702 47.517 62.515 1.00 0.00 H -ATOM 218 HB2 LEU A1076 25.974 46.389 62.861 1.00 0.00 H -ATOM 219 HG LEU A1076 24.425 46.379 60.239 1.00 0.00 H -ATOM 220 HD11 LEU A1076 25.970 44.909 59.524 1.00 0.00 H -ATOM 221 HD12 LEU A1076 26.800 44.914 61.070 1.00 0.00 H -ATOM 222 HD13 LEU A1076 25.492 43.790 60.789 1.00 0.00 H -ATOM 223 HD21 LEU A1076 23.341 44.260 61.336 1.00 0.00 H -ATOM 224 HD22 LEU A1076 23.816 45.013 62.854 1.00 0.00 H -ATOM 225 HD23 LEU A1076 22.736 45.852 61.750 1.00 0.00 H -ATOM 226 N ILE A1077 26.255 48.447 59.022 1.00 15.61 N -ATOM 227 CA ILE A1077 25.585 48.886 57.805 1.00 16.18 C -ATOM 228 C ILE A1077 24.860 47.646 57.259 1.00 15.66 C -ATOM 229 O ILE A1077 25.500 46.610 57.082 1.00 14.16 O -ATOM 230 CB ILE A1077 26.596 49.390 56.725 1.00 17.68 C -ATOM 231 CG1 ILE A1077 27.365 50.652 57.189 1.00 23.84 C -ATOM 232 CG2 ILE A1077 25.919 49.691 55.367 1.00 15.64 C -ATOM 233 CD1 ILE A1077 28.484 50.399 58.214 1.00 31.30 C -ATOM 234 H ILE A1077 26.990 47.765 58.884 1.00 0.00 H -ATOM 235 HA ILE A1077 24.860 49.675 58.016 1.00 0.00 H -ATOM 236 HB ILE A1077 27.329 48.604 56.541 1.00 0.00 H -ATOM 237 HG13 ILE A1077 26.660 51.384 57.588 1.00 0.00 H -ATOM 238 HG12 ILE A1077 27.826 51.133 56.326 1.00 0.00 H -ATOM 239 HG21 ILE A1077 26.645 50.054 54.639 1.00 0.00 H -ATOM 240 HG22 ILE A1077 25.455 48.812 54.921 1.00 0.00 H -ATOM 241 HG23 ILE A1077 25.150 50.456 55.472 1.00 0.00 H -ATOM 242 HD11 ILE A1077 29.328 51.067 58.043 1.00 0.00 H -ATOM 243 HD12 ILE A1077 28.135 50.575 59.232 1.00 0.00 H -ATOM 244 HD13 ILE A1077 28.863 49.377 58.164 1.00 0.00 H -ATOM 245 N VAL A1078 23.549 47.769 57.014 1.00 15.11 N -ATOM 246 CA VAL A1078 22.725 46.684 56.484 1.00 15.73 C -ATOM 247 C VAL A1078 22.240 47.083 55.085 1.00 16.68 C -ATOM 248 O VAL A1078 21.683 48.168 54.912 1.00 15.89 O -ATOM 249 CB VAL A1078 21.488 46.406 57.378 1.00 16.89 C -ATOM 250 CG1 VAL A1078 20.613 45.240 56.866 1.00 17.18 C -ATOM 251 CG2 VAL A1078 21.911 46.140 58.830 1.00 13.95 C -ATOM 252 H VAL A1078 23.085 48.653 57.170 1.00 0.00 H -ATOM 253 HA VAL A1078 23.294 45.756 56.405 1.00 0.00 H -ATOM 254 HB VAL A1078 20.863 47.299 57.399 1.00 0.00 H -ATOM 255 HG11 VAL A1078 19.807 45.013 57.565 1.00 0.00 H -ATOM 256 HG12 VAL A1078 20.143 45.465 55.908 1.00 0.00 H -ATOM 257 HG13 VAL A1078 21.203 44.331 56.743 1.00 0.00 H -ATOM 258 HG21 VAL A1078 21.055 45.893 59.449 1.00 0.00 H -ATOM 259 HG22 VAL A1078 22.620 45.315 58.889 1.00 0.00 H -ATOM 260 HG23 VAL A1078 22.376 47.017 59.279 1.00 0.00 H -ATOM 261 N HIS A1079 22.464 46.185 54.117 1.00 15.92 N -ATOM 262 CA HIS A1079 22.085 46.350 52.718 1.00 18.27 C -ATOM 263 C HIS A1079 20.703 45.713 52.523 1.00 18.51 C -ATOM 264 O HIS A1079 20.609 44.540 52.160 1.00 18.20 O -ATOM 265 CB HIS A1079 23.179 45.724 51.820 1.00 17.35 C -ATOM 266 CG HIS A1079 24.590 46.134 52.172 1.00 16.64 C -ATOM 267 CD2 HIS A1079 25.654 45.406 52.659 1.00 19.81 C -ATOM 268 ND1 HIS A1079 25.045 47.438 52.080 1.00 21.74 N -ATOM 269 CE1 HIS A1079 26.313 47.443 52.503 1.00 23.20 C -ATOM 270 NE2 HIS A1079 26.745 46.247 52.883 1.00 20.44 N -ATOM 271 H HIS A1079 22.912 45.306 54.342 1.00 0.00 H -ATOM 272 HA HIS A1079 22.024 47.412 52.472 1.00 0.00 H -ATOM 273 HB3 HIS A1079 22.995 45.982 50.776 1.00 0.00 H -ATOM 274 HB2 HIS A1079 23.148 44.636 51.868 1.00 0.00 H -ATOM 275 HD2 HIS A1079 25.716 44.351 52.877 1.00 0.00 H -ATOM 276 HD1 HIS A1079 24.521 48.236 51.753 1.00 0.00 H -ATOM 277 HE1 HIS A1079 26.923 48.333 52.543 1.00 0.00 H -ATOM 278 N PHE A1080 19.649 46.500 52.806 1.00 19.91 N -ATOM 279 CA PHE A1080 18.245 46.079 52.719 1.00 22.30 C -ATOM 280 C PHE A1080 17.762 45.714 51.300 1.00 23.61 C -ATOM 281 O PHE A1080 16.793 44.968 51.170 1.00 24.53 O -ATOM 282 CB PHE A1080 17.328 47.142 53.357 1.00 23.49 C -ATOM 283 CG PHE A1080 17.455 47.265 54.866 1.00 24.32 C -ATOM 284 CD1 PHE A1080 16.892 46.279 55.704 1.00 26.71 C -ATOM 285 CD2 PHE A1080 18.238 48.288 55.441 1.00 24.18 C -ATOM 286 CE1 PHE A1080 17.063 46.355 57.080 1.00 26.67 C -ATOM 287 CE2 PHE A1080 18.386 48.354 56.820 1.00 23.51 C -ATOM 288 CZ PHE A1080 17.800 47.394 57.636 1.00 25.42 C -ATOM 289 H PHE A1080 19.811 47.440 53.137 1.00 0.00 H -ATOM 290 HA PHE A1080 18.154 45.171 53.313 1.00 0.00 H -ATOM 291 HB3 PHE A1080 16.285 46.909 53.139 1.00 0.00 H -ATOM 292 HB2 PHE A1080 17.514 48.118 52.905 1.00 0.00 H -ATOM 293 HD1 PHE A1080 16.326 45.465 55.278 1.00 0.00 H -ATOM 294 HD2 PHE A1080 18.717 49.027 54.815 1.00 0.00 H -ATOM 295 HE1 PHE A1080 16.626 45.602 57.719 1.00 0.00 H -ATOM 296 HE2 PHE A1080 18.974 49.147 57.259 1.00 0.00 H -ATOM 297 HZ PHE A1080 17.931 47.446 58.707 1.00 0.00 H -ATOM 298 N ASN A1081 18.465 46.216 50.271 1.00 23.19 N -ATOM 299 CA ASN A1081 18.276 45.876 48.859 1.00 23.00 C -ATOM 300 C ASN A1081 18.845 44.493 48.468 1.00 23.93 C -ATOM 301 O ASN A1081 18.457 43.975 47.422 1.00 24.31 O -ATOM 302 CB ASN A1081 18.857 47.007 47.968 1.00 23.13 C -ATOM 303 CG ASN A1081 20.375 47.243 48.074 0.50 22.59 C -ATOM 304 ND2 ASN A1081 21.015 47.573 46.951 0.50 18.11 N -ATOM 305 OD1 ASN A1081 20.963 47.150 49.150 0.50 19.35 O -ATOM 306 H ASN A1081 19.257 46.812 50.467 1.00 0.00 H -ATOM 307 HA ASN A1081 17.202 45.834 48.669 1.00 0.00 H -ATOM 308 HB3 ASN A1081 18.362 47.947 48.215 1.00 0.00 H -ATOM 309 HB2 ASN A1081 18.603 46.804 46.926 1.00 0.00 H -ATOM 310 HD22 ASN A1081 22.013 47.731 46.971 1.00 0.00 H -ATOM 311 HD21 ASN A1081 20.518 47.644 46.075 1.00 0.00 H -ATOM 312 N GLU A1082 19.746 43.932 49.293 1.00 22.96 N -ATOM 313 CA GLU A1082 20.439 42.669 49.049 1.00 23.16 C -ATOM 314 C GLU A1082 19.876 41.582 49.974 1.00 21.21 C -ATOM 315 O GLU A1082 20.519 41.221 50.958 1.00 19.59 O -ATOM 316 CB GLU A1082 21.958 42.873 49.251 1.00 24.08 C -ATOM 317 CG GLU A1082 22.587 43.839 48.228 1.00 26.72 C -ATOM 318 CD GLU A1082 24.086 44.079 48.431 1.00 28.24 C -ATOM 319 OE1 GLU A1082 24.731 43.270 49.135 1.00 28.21 O -ATOM 320 OE2 GLU A1082 24.569 45.083 47.866 1.00 25.05 O1- -ATOM 321 H GLU A1082 20.003 44.411 50.145 1.00 0.00 H -ATOM 322 HA GLU A1082 20.285 42.333 48.021 1.00 0.00 H -ATOM 323 HB3 GLU A1082 22.462 41.907 49.185 1.00 0.00 H -ATOM 324 HB2 GLU A1082 22.147 43.244 50.258 1.00 0.00 H -ATOM 325 HG3 GLU A1082 22.089 44.806 48.272 1.00 0.00 H -ATOM 326 HG2 GLU A1082 22.439 43.458 47.218 1.00 0.00 H -ATOM 327 N VAL A1083 18.680 41.073 49.630 1.00 20.13 N -ATOM 328 CA VAL A1083 18.050 39.934 50.301 1.00 19.60 C -ATOM 329 C VAL A1083 18.748 38.633 49.854 1.00 20.30 C -ATOM 330 O VAL A1083 18.606 38.230 48.697 1.00 16.86 O -ATOM 331 CB VAL A1083 16.531 39.835 49.975 1.00 20.32 C -ATOM 332 CG1 VAL A1083 15.845 38.602 50.602 1.00 20.52 C -ATOM 333 CG2 VAL A1083 15.774 41.096 50.420 1.00 21.27 C -ATOM 334 H VAL A1083 18.204 41.432 48.815 1.00 0.00 H -ATOM 335 HA VAL A1083 18.161 40.057 51.381 1.00 0.00 H -ATOM 336 HB VAL A1083 16.413 39.765 48.892 1.00 0.00 H -ATOM 337 HG11 VAL A1083 14.771 38.623 50.424 1.00 0.00 H -ATOM 338 HG12 VAL A1083 16.214 37.661 50.195 1.00 0.00 H -ATOM 339 HG13 VAL A1083 15.996 38.584 51.682 1.00 0.00 H -ATOM 340 HG21 VAL A1083 14.727 41.054 50.117 1.00 0.00 H -ATOM 341 HG22 VAL A1083 15.797 41.188 51.504 1.00 0.00 H -ATOM 342 HG23 VAL A1083 16.198 42.006 49.995 1.00 0.00 H -ATOM 343 N ILE A1084 19.498 38.023 50.782 1.00 17.21 N -ATOM 344 CA ILE A1084 20.276 36.800 50.568 1.00 17.57 C -ATOM 345 C ILE A1084 19.579 35.540 51.127 1.00 17.81 C -ATOM 346 O ILE A1084 20.104 34.444 50.934 1.00 17.85 O -ATOM 347 CB ILE A1084 21.693 36.920 51.206 1.00 15.19 C -ATOM 348 CG1 ILE A1084 21.686 37.082 52.746 1.00 16.54 C -ATOM 349 CG2 ILE A1084 22.505 38.035 50.517 1.00 17.93 C -ATOM 350 CD1 ILE A1084 23.081 37.111 53.386 1.00 18.36 C -ATOM 351 H ILE A1084 19.545 38.417 51.712 1.00 0.00 H -ATOM 352 HA ILE A1084 20.406 36.629 49.498 1.00 0.00 H -ATOM 353 HB ILE A1084 22.227 35.993 50.992 1.00 0.00 H -ATOM 354 HG13 ILE A1084 21.120 36.278 53.215 1.00 0.00 H -ATOM 355 HG12 ILE A1084 21.167 38.002 53.002 1.00 0.00 H -ATOM 356 HG21 ILE A1084 23.548 38.027 50.832 1.00 0.00 H -ATOM 357 HG22 ILE A1084 22.498 37.916 49.433 1.00 0.00 H -ATOM 358 HG23 ILE A1084 22.101 39.021 50.744 1.00 0.00 H -ATOM 359 HD11 ILE A1084 23.058 36.691 54.391 1.00 0.00 H -ATOM 360 HD12 ILE A1084 23.804 36.541 52.809 1.00 0.00 H -ATOM 361 HD13 ILE A1084 23.457 38.130 53.465 1.00 0.00 H -ATOM 362 N GLY A1085 18.425 35.694 51.796 1.00 18.81 N -ATOM 363 CA GLY A1085 17.686 34.576 52.371 1.00 20.05 C -ATOM 364 C GLY A1085 16.342 35.064 52.915 1.00 20.16 C -ATOM 365 O GLY A1085 16.067 36.265 52.959 1.00 17.87 O -ATOM 366 H GLY A1085 18.040 36.618 51.936 1.00 0.00 H -ATOM 367 HA3 GLY A1085 18.264 34.143 53.185 1.00 0.00 H -ATOM 368 HA2 GLY A1085 17.520 33.800 51.622 1.00 0.00 H -ATOM 369 N ARG A1086 15.505 34.106 53.339 1.00 19.98 N -ATOM 370 CA ARG A1086 14.160 34.356 53.849 1.00 20.44 C -ATOM 371 C ARG A1086 13.675 33.190 54.714 1.00 19.33 C -ATOM 372 O ARG A1086 13.731 32.038 54.283 1.00 17.37 O -ATOM 373 CB ARG A1086 13.215 34.716 52.677 1.00 21.77 C -ATOM 374 CG ARG A1086 11.707 34.707 52.995 1.00 23.57 C -ATOM 375 CD ARG A1086 10.857 35.529 52.013 1.00 28.97 C -ATOM 376 NE ARG A1086 11.132 35.195 50.606 1.00 36.80 N -ATOM 377 CZ ARG A1086 11.904 35.916 49.772 1.00 40.72 C -ATOM 378 NH1 ARG A1086 12.434 37.089 50.145 1.00 42.33 N -ATOM 379 NH2 ARG A1086 12.149 35.456 48.539 1.00 40.04 N1+ -ATOM 380 H ARG A1086 15.783 33.135 53.282 1.00 0.00 H -ATOM 381 HA ARG A1086 14.225 35.218 54.505 1.00 0.00 H -ATOM 382 HB3 ARG A1086 13.388 34.032 51.844 1.00 0.00 H -ATOM 383 HB2 ARG A1086 13.495 35.705 52.315 1.00 0.00 H -ATOM 384 HG3 ARG A1086 11.624 35.229 53.948 1.00 0.00 H -ATOM 385 HG2 ARG A1086 11.301 33.709 53.166 1.00 0.00 H -ATOM 386 HD3 ARG A1086 10.806 36.593 52.243 1.00 0.00 H -ATOM 387 HD2 ARG A1086 9.838 35.162 52.134 1.00 0.00 H -ATOM 388 HE ARG A1086 10.767 34.311 50.283 1.00 0.00 H -ATOM 389 HH12 ARG A1086 13.013 37.620 49.510 1.00 0.00 H -ATOM 390 HH11 ARG A1086 12.263 37.451 51.073 1.00 0.00 H -ATOM 391 HH22 ARG A1086 12.733 35.981 47.903 1.00 0.00 H -ATOM 392 HH21 ARG A1086 11.759 34.575 48.234 1.00 0.00 H -ATOM 393 N GLY A1087 13.169 33.545 55.904 1.00 18.20 N -ATOM 394 CA GLY A1087 12.473 32.648 56.815 1.00 18.41 C -ATOM 395 C GLY A1087 11.089 33.232 57.136 1.00 20.38 C -ATOM 396 O GLY A1087 10.737 34.331 56.697 1.00 21.15 O -ATOM 397 H GLY A1087 13.185 34.519 56.175 1.00 0.00 H -ATOM 398 HA3 GLY A1087 13.065 32.537 57.721 1.00 0.00 H -ATOM 399 HA2 GLY A1087 12.352 31.656 56.382 1.00 0.00 H -ATOM 400 N HIS A1088 10.303 32.475 57.919 1.00 18.07 N -ATOM 401 CA HIS A1088 8.955 32.833 58.371 1.00 17.82 C -ATOM 402 C HIS A1088 8.908 34.056 59.310 1.00 18.17 C -ATOM 403 O HIS A1088 7.928 34.800 59.264 1.00 17.21 O -ATOM 404 CB HIS A1088 8.299 31.590 59.006 1.00 18.35 C -ATOM 405 CG HIS A1088 6.868 31.764 59.455 1.00 19.31 C -ATOM 406 CD2 HIS A1088 5.683 31.753 58.753 1.00 23.79 C -ATOM 407 ND1 HIS A1088 6.514 31.950 60.781 1.00 23.67 N -ATOM 408 CE1 HIS A1088 5.184 32.059 60.821 1.00 27.01 C -ATOM 409 NE2 HIS A1088 4.612 31.944 59.628 1.00 26.30 N -ATOM 410 H HIS A1088 10.661 31.594 58.263 1.00 0.00 H -ATOM 411 HA HIS A1088 8.378 33.092 57.482 1.00 0.00 H -ATOM 412 HB3 HIS A1088 8.875 31.245 59.863 1.00 0.00 H -ATOM 413 HB2 HIS A1088 8.320 30.772 58.287 1.00 0.00 H -ATOM 414 HD2 HIS A1088 5.516 31.626 57.695 1.00 0.00 H -ATOM 415 HD1 HIS A1088 7.149 32.008 61.565 1.00 0.00 H -ATOM 416 HE1 HIS A1088 4.628 32.222 61.733 1.00 0.00 H -ATOM 417 N PHE A1089 9.961 34.254 60.119 1.00 17.40 N -ATOM 418 CA PHE A1089 10.081 35.385 61.038 1.00 18.81 C -ATOM 419 C PHE A1089 10.696 36.620 60.360 1.00 18.91 C -ATOM 420 O PHE A1089 10.488 37.711 60.875 1.00 20.58 O -ATOM 421 CB PHE A1089 10.900 34.990 62.287 1.00 19.52 C -ATOM 422 CG PHE A1089 10.461 33.740 63.038 1.00 21.61 C -ATOM 423 CD1 PHE A1089 9.106 33.346 63.093 1.00 20.14 C -ATOM 424 CD2 PHE A1089 11.402 33.039 63.824 1.00 20.15 C -ATOM 425 CE1 PHE A1089 8.724 32.255 63.860 1.00 24.07 C -ATOM 426 CE2 PHE A1089 11.002 31.939 64.572 1.00 19.85 C -ATOM 427 CZ PHE A1089 9.669 31.550 64.591 1.00 22.70 C -ATOM 428 H PHE A1089 10.731 33.593 60.117 1.00 0.00 H -ATOM 429 HA PHE A1089 9.086 35.680 61.375 1.00 0.00 H -ATOM 430 HB3 PHE A1089 10.888 35.816 63.001 1.00 0.00 H -ATOM 431 HB2 PHE A1089 11.943 34.858 62.010 1.00 0.00 H -ATOM 432 HD1 PHE A1089 8.353 33.884 62.542 1.00 0.00 H -ATOM 433 HD2 PHE A1089 12.439 33.341 63.832 1.00 0.00 H -ATOM 434 HE1 PHE A1089 7.686 31.958 63.894 1.00 0.00 H -ATOM 435 HE2 PHE A1089 11.728 31.386 65.147 1.00 0.00 H -ATOM 436 HZ PHE A1089 9.367 30.699 65.184 1.00 0.00 H -ATOM 437 N GLY A1090 11.403 36.477 59.228 1.00 18.31 N -ATOM 438 CA GLY A1090 11.917 37.641 58.510 1.00 19.31 C -ATOM 439 C GLY A1090 13.019 37.252 57.525 1.00 19.72 C -ATOM 440 O GLY A1090 13.518 36.126 57.519 1.00 16.90 O -ATOM 441 H GLY A1090 11.549 35.563 58.820 1.00 0.00 H -ATOM 442 HA3 GLY A1090 12.330 38.377 59.201 1.00 0.00 H -ATOM 443 HA2 GLY A1090 11.097 38.120 57.974 1.00 0.00 H -ATOM 444 N CYS A1091 13.381 38.235 56.687 1.00 21.50 N -ATOM 445 CA CYS A1091 14.420 38.145 55.663 1.00 22.13 C -ATOM 446 C CYS A1091 15.827 38.170 56.271 1.00 21.20 C -ATOM 447 O CYS A1091 16.037 38.780 57.319 1.00 21.77 O -ATOM 448 CB CYS A1091 14.287 39.277 54.627 1.00 25.17 C -ATOM 449 SG CYS A1091 12.903 38.924 53.508 1.00 35.36 S -ATOM 450 H CYS A1091 12.917 39.129 56.754 1.00 0.00 H -ATOM 451 HA CYS A1091 14.302 37.199 55.144 1.00 0.00 H -ATOM 452 HB3 CYS A1091 15.187 39.370 54.017 1.00 0.00 H -ATOM 453 HB2 CYS A1091 14.128 40.238 55.116 1.00 0.00 H -ATOM 454 HG CYS A1091 11.949 38.958 54.444 1.00 0.00 H -ATOM 455 N VAL A1092 16.766 37.540 55.551 1.00 19.13 N -ATOM 456 CA VAL A1092 18.197 37.657 55.791 1.00 19.61 C -ATOM 457 C VAL A1092 18.762 38.583 54.703 1.00 20.03 C -ATOM 458 O VAL A1092 18.502 38.363 53.520 1.00 20.31 O -ATOM 459 CB VAL A1092 18.933 36.292 55.711 1.00 16.59 C -ATOM 460 CG1 VAL A1092 20.408 36.401 56.146 1.00 17.99 C -ATOM 461 CG2 VAL A1092 18.236 35.212 56.558 1.00 16.99 C -ATOM 462 H VAL A1092 16.505 37.076 54.690 1.00 0.00 H -ATOM 463 HA VAL A1092 18.391 38.094 56.768 1.00 0.00 H -ATOM 464 HB VAL A1092 18.927 35.941 54.679 1.00 0.00 H -ATOM 465 HG11 VAL A1092 20.917 35.443 56.042 1.00 0.00 H -ATOM 466 HG12 VAL A1092 20.965 37.125 55.553 1.00 0.00 H -ATOM 467 HG13 VAL A1092 20.489 36.708 57.190 1.00 0.00 H -ATOM 468 HG21 VAL A1092 18.812 34.288 56.561 1.00 0.00 H -ATOM 469 HG22 VAL A1092 18.120 35.534 57.592 1.00 0.00 H -ATOM 470 HG23 VAL A1092 17.246 34.970 56.171 1.00 0.00 H -ATOM 471 N TYR A1093 19.507 39.604 55.137 1.00 21.30 N -ATOM 472 CA TYR A1093 20.135 40.612 54.289 1.00 20.55 C -ATOM 473 C TYR A1093 21.654 40.468 54.367 1.00 20.56 C -ATOM 474 O TYR A1093 22.170 40.026 55.393 1.00 19.74 O -ATOM 475 CB TYR A1093 19.738 42.013 54.796 1.00 20.36 C -ATOM 476 CG TYR A1093 18.245 42.272 54.817 1.00 19.21 C -ATOM 477 CD1 TYR A1093 17.568 42.587 53.622 1.00 21.65 C -ATOM 478 CD2 TYR A1093 17.529 42.190 56.029 1.00 23.61 C -ATOM 479 CE1 TYR A1093 16.185 42.847 53.646 1.00 20.74 C -ATOM 480 CE2 TYR A1093 16.143 42.431 56.047 1.00 24.62 C -ATOM 481 CZ TYR A1093 15.471 42.765 54.855 1.00 24.25 C -ATOM 482 OH TYR A1093 14.130 43.011 54.871 1.00 24.03 O -ATOM 483 H TYR A1093 19.657 39.718 56.133 1.00 0.00 H -ATOM 484 HA TYR A1093 19.814 40.498 53.255 1.00 0.00 H -ATOM 485 HB3 TYR A1093 20.204 42.779 54.175 1.00 0.00 H -ATOM 486 HB2 TYR A1093 20.129 42.171 55.802 1.00 0.00 H -ATOM 487 HD1 TYR A1093 18.110 42.649 52.688 1.00 0.00 H -ATOM 488 HD2 TYR A1093 18.039 41.942 56.948 1.00 0.00 H -ATOM 489 HE1 TYR A1093 15.670 43.114 52.736 1.00 0.00 H -ATOM 490 HE2 TYR A1093 15.599 42.367 56.976 1.00 0.00 H -ATOM 491 HH TYR A1093 13.745 42.967 55.749 1.00 0.00 H -ATOM 492 N HIS A1094 22.357 40.907 53.313 1.00 20.70 N -ATOM 493 CA HIS A1094 23.794 41.166 53.396 1.00 20.55 C -ATOM 494 C HIS A1094 24.036 42.419 54.255 1.00 20.47 C -ATOM 495 O HIS A1094 23.264 43.373 54.173 1.00 19.76 O -ATOM 496 CB HIS A1094 24.379 41.329 51.981 1.00 21.90 C -ATOM 497 CG HIS A1094 25.889 41.379 51.936 1.00 25.58 C -ATOM 498 CD2 HIS A1094 26.856 40.677 52.626 1.00 33.30 C -ATOM 499 ND1 HIS A1094 26.583 42.235 51.103 1.00 35.56 N -ATOM 500 CE1 HIS A1094 27.886 42.040 51.326 1.00 30.68 C -ATOM 501 NE2 HIS A1094 28.127 41.104 52.237 1.00 32.25 N -ATOM 502 H HIS A1094 21.878 41.250 52.490 1.00 0.00 H -ATOM 503 HA HIS A1094 24.271 40.306 53.870 1.00 0.00 H -ATOM 504 HB3 HIS A1094 23.980 42.231 51.516 1.00 0.00 H -ATOM 505 HB2 HIS A1094 24.063 40.497 51.352 1.00 0.00 H -ATOM 506 HD2 HIS A1094 26.738 39.906 53.371 1.00 0.00 H -ATOM 507 HD1 HIS A1094 26.164 42.863 50.421 1.00 0.00 H -ATOM 508 HE1 HIS A1094 28.665 42.576 50.804 1.00 0.00 H -ATOM 509 N GLY A1095 25.098 42.387 55.064 1.00 18.07 N -ATOM 510 CA GLY A1095 25.505 43.515 55.886 1.00 20.27 C -ATOM 511 C GLY A1095 27.029 43.593 55.903 1.00 19.97 C -ATOM 512 O GLY A1095 27.734 42.670 55.491 1.00 22.40 O -ATOM 513 H GLY A1095 25.683 41.562 55.102 1.00 0.00 H -ATOM 514 HA3 GLY A1095 25.128 43.389 56.900 1.00 0.00 H -ATOM 515 HA2 GLY A1095 25.112 44.457 55.501 1.00 0.00 H -ATOM 516 N THR A1096 27.517 44.714 56.444 1.00 20.13 N -ATOM 517 CA THR A1096 28.918 44.967 56.736 1.00 21.78 C -ATOM 518 C THR A1096 29.007 45.386 58.211 1.00 21.82 C -ATOM 519 O THR A1096 28.560 46.475 58.574 1.00 21.03 O -ATOM 520 CB THR A1096 29.500 46.092 55.842 1.00 21.08 C -ATOM 521 CG2 THR A1096 30.959 46.473 56.157 1.00 22.11 C -ATOM 522 OG1 THR A1096 29.451 45.678 54.491 1.00 26.28 O -ATOM 523 H THR A1096 26.872 45.432 56.752 1.00 0.00 H -ATOM 524 HA THR A1096 29.510 44.063 56.587 1.00 0.00 H -ATOM 525 HB THR A1096 28.880 46.985 55.921 1.00 0.00 H -ATOM 526 HG21 THR A1096 31.333 47.211 55.448 1.00 0.00 H -ATOM 527 HG22 THR A1096 31.062 46.904 57.152 1.00 0.00 H -ATOM 528 HG23 THR A1096 31.614 45.601 56.106 1.00 0.00 H -ATOM 529 HG1 THR A1096 28.529 45.602 54.226 1.00 0.00 H -ATOM 530 N LEU A1097 29.574 44.487 59.028 1.00 24.93 N -ATOM 531 CA LEU A1097 29.893 44.720 60.432 1.00 24.89 C -ATOM 532 C LEU A1097 31.238 45.454 60.502 1.00 24.81 C -ATOM 533 O LEU A1097 32.174 45.035 59.828 1.00 26.02 O -ATOM 534 CB LEU A1097 29.911 43.351 61.146 1.00 25.41 C -ATOM 535 CG LEU A1097 30.226 43.379 62.656 1.00 25.43 C -ATOM 536 CD1 LEU A1097 29.247 44.253 63.457 1.00 27.37 C -ATOM 537 CD2 LEU A1097 30.279 41.950 63.220 1.00 28.18 C -ATOM 538 H LEU A1097 29.934 43.627 58.636 1.00 0.00 H -ATOM 539 HA LEU A1097 29.118 45.349 60.870 1.00 0.00 H -ATOM 540 HB3 LEU A1097 30.634 42.707 60.647 1.00 0.00 H -ATOM 541 HB2 LEU A1097 28.941 42.869 61.008 1.00 0.00 H -ATOM 542 HG LEU A1097 31.225 43.796 62.782 1.00 0.00 H -ATOM 543 HD11 LEU A1097 28.909 43.751 64.362 1.00 0.00 H -ATOM 544 HD12 LEU A1097 29.728 45.178 63.773 1.00 0.00 H -ATOM 545 HD13 LEU A1097 28.359 44.517 62.883 1.00 0.00 H -ATOM 546 HD21 LEU A1097 30.909 41.904 64.109 1.00 0.00 H -ATOM 547 HD22 LEU A1097 29.286 41.592 63.496 1.00 0.00 H -ATOM 548 HD23 LEU A1097 30.693 41.250 62.496 1.00 0.00 H -ATOM 549 N LEU A1098 31.297 46.549 61.271 1.00 25.07 N -ATOM 550 CA LEU A1098 32.400 47.503 61.239 1.00 25.15 C -ATOM 551 C LEU A1098 33.312 47.348 62.463 1.00 24.30 C -ATOM 552 O LEU A1098 32.829 47.333 63.597 1.00 24.45 O -ATOM 553 CB LEU A1098 31.811 48.935 61.165 1.00 26.23 C -ATOM 554 CG LEU A1098 32.585 49.879 60.222 1.00 28.25 C -ATOM 555 CD1 LEU A1098 32.386 49.480 58.742 1.00 27.25 C -ATOM 556 CD2 LEU A1098 32.224 51.356 60.489 1.00 30.45 C -ATOM 557 H LEU A1098 30.488 46.824 61.817 1.00 0.00 H -ATOM 558 HA LEU A1098 32.998 47.329 60.342 1.00 0.00 H -ATOM 559 HB3 LEU A1098 31.780 49.371 62.165 1.00 0.00 H -ATOM 560 HB2 LEU A1098 30.771 48.910 60.835 1.00 0.00 H -ATOM 561 HG LEU A1098 33.648 49.772 60.446 1.00 0.00 H -ATOM 562 HD11 LEU A1098 31.924 50.266 58.146 1.00 0.00 H -ATOM 563 HD12 LEU A1098 33.341 49.242 58.273 1.00 0.00 H -ATOM 564 HD13 LEU A1098 31.751 48.600 58.640 1.00 0.00 H -ATOM 565 HD21 LEU A1098 31.998 51.912 59.580 1.00 0.00 H -ATOM 566 HD22 LEU A1098 31.356 51.452 61.143 1.00 0.00 H -ATOM 567 HD23 LEU A1098 33.053 51.868 60.978 1.00 0.00 H -ATOM 568 N ASP A1099 34.623 47.317 62.187 1.00 48.99 N -ATOM 569 CA ASP A1099 35.712 47.548 63.139 1.00 53.05 C -ATOM 570 C ASP A1099 35.995 49.068 63.243 1.00 55.96 C -ATOM 571 O ASP A1099 35.294 49.876 62.630 1.00 57.20 O -ATOM 572 CB ASP A1099 36.999 46.744 62.780 1.00 0.00 C -ATOM 573 CG ASP A1099 37.557 46.927 61.359 1.00 0.00 C -ATOM 574 OD1 ASP A1099 36.826 47.437 60.486 1.00 0.00 O -ATOM 575 OD2 ASP A1099 38.713 46.502 61.150 1.00 0.00 O1- -ATOM 576 HB2 ASP A1099 37.792 46.976 63.491 1.00 0.00 H -ATOM 577 HB3 ASP A1099 36.777 45.684 62.901 1.00 0.00 H -ATOM 578 H ASP A1099 34.924 47.311 61.220 1.00 0.00 H -ATOM 579 HA ASP A1099 35.385 47.219 64.127 1.00 0.00 H -ATOM 580 N ASN A1100 37.036 49.421 64.017 1.00 58.97 N -ATOM 581 CA ASN A1100 37.535 50.777 64.286 1.00 61.75 C -ATOM 582 C ASN A1100 37.752 51.656 63.030 1.00 62.91 C -ATOM 583 O ASN A1100 37.475 52.854 63.097 1.00 63.12 O -ATOM 584 CB ASN A1100 38.830 50.611 65.124 1.00 0.00 C -ATOM 585 CG ASN A1100 39.574 51.910 65.459 1.00 0.00 C -ATOM 586 OD1 ASN A1100 39.175 52.646 66.359 1.00 0.00 O -ATOM 587 ND2 ASN A1100 40.666 52.187 64.742 1.00 0.00 N -ATOM 588 HB2 ASN A1100 38.595 50.110 66.064 1.00 0.00 H -ATOM 589 HB3 ASN A1100 39.520 49.947 64.599 1.00 0.00 H -ATOM 590 HD22 ASN A1100 41.192 53.029 64.923 1.00 0.00 H -ATOM 591 HD21 ASN A1100 40.958 51.569 63.995 1.00 0.00 H -ATOM 592 H ASN A1100 37.553 48.685 64.474 1.00 0.00 H -ATOM 593 HA ASN A1100 36.773 51.243 64.914 1.00 0.00 H -ATOM 594 N ASP A1101 38.249 51.057 61.935 1.00 63.82 N -ATOM 595 CA ASP A1101 38.713 51.778 60.744 1.00 64.00 C -ATOM 596 C ASP A1101 38.358 51.068 59.415 1.00 62.95 C -ATOM 597 O ASP A1101 38.992 51.344 58.396 1.00 63.27 O -ATOM 598 CB ASP A1101 40.172 52.334 60.832 1.00 0.00 C -ATOM 599 CG ASP A1101 41.271 51.447 61.446 1.00 0.00 C -ATOM 600 OD1 ASP A1101 40.964 50.431 62.106 1.00 0.00 O -ATOM 601 OD2 ASP A1101 42.447 51.827 61.258 1.00 0.00 O1- -ATOM 602 HB2 ASP A1101 40.514 52.648 59.847 1.00 0.00 H -ATOM 603 HB3 ASP A1101 40.139 53.238 61.441 1.00 0.00 H -ATOM 604 H ASP A1101 38.469 50.071 61.965 1.00 0.00 H -ATOM 605 HA ASP A1101 38.088 52.670 60.670 1.00 0.00 H -ATOM 606 N GLY A1102 37.295 50.242 59.428 1.00 60.74 N -ATOM 607 CA GLY A1102 36.592 49.725 58.245 1.00 57.38 C -ATOM 608 C GLY A1102 37.452 48.817 57.352 1.00 56.09 C -ATOM 609 O GLY A1102 37.645 49.131 56.177 1.00 56.07 O -ATOM 610 HA3 GLY A1102 36.209 50.563 57.660 1.00 0.00 H -ATOM 611 H GLY A1102 36.854 50.045 60.316 1.00 0.00 H -ATOM 612 HA2 GLY A1102 35.725 49.158 58.583 1.00 0.00 H -ATOM 613 N LYS A1103 37.964 47.709 57.911 1.00 53.78 N -ATOM 614 CA LYS A1103 38.861 46.747 57.258 1.00 51.38 C -ATOM 615 C LYS A1103 38.484 45.278 57.568 1.00 48.13 C -ATOM 616 O LYS A1103 39.353 44.414 57.471 1.00 47.73 O -ATOM 617 CB LYS A1103 40.324 47.097 57.643 1.00 0.00 C -ATOM 618 CG LYS A1103 40.902 48.304 56.876 1.00 0.00 C -ATOM 619 CD LYS A1103 42.262 48.786 57.408 1.00 0.00 C -ATOM 620 CE LYS A1103 42.126 49.624 58.687 1.00 0.00 C -ATOM 621 NZ LYS A1103 43.431 50.085 59.186 1.00 0.00 N1+ -ATOM 622 HB2 LYS A1103 40.380 47.252 58.721 1.00 0.00 H -ATOM 623 HB3 LYS A1103 40.991 46.260 57.433 1.00 0.00 H -ATOM 624 HG2 LYS A1103 41.007 48.030 55.826 1.00 0.00 H -ATOM 625 HG3 LYS A1103 40.209 49.143 56.893 1.00 0.00 H -ATOM 626 HD2 LYS A1103 42.906 47.925 57.596 1.00 0.00 H -ATOM 627 HD3 LYS A1103 42.759 49.373 56.634 1.00 0.00 H -ATOM 628 HE2 LYS A1103 41.509 50.501 58.492 1.00 0.00 H -ATOM 629 HE3 LYS A1103 41.634 49.055 59.476 1.00 0.00 H -ATOM 630 HZ1 LYS A1103 43.272 50.663 60.006 1.00 0.00 H -ATOM 631 HZ2 LYS A1103 44.004 49.294 59.439 1.00 0.00 H -ATOM 632 HZ3 LYS A1103 43.894 50.636 58.479 1.00 0.00 H -ATOM 633 H LYS A1103 37.737 47.515 58.881 1.00 0.00 H -ATOM 634 HA LYS A1103 38.761 46.840 56.175 1.00 0.00 H -ATOM 635 N LYS A1104 37.212 45.019 57.932 1.00 44.81 N -ATOM 636 CA LYS A1104 36.645 43.766 58.473 1.00 42.04 C -ATOM 637 C LYS A1104 35.194 44.090 58.900 1.00 39.32 C -ATOM 638 O LYS A1104 35.043 45.086 59.606 1.00 36.79 O -ATOM 639 CB LYS A1104 37.480 43.314 59.716 1.00 0.00 C -ATOM 640 CG LYS A1104 38.484 42.169 59.462 1.00 0.00 C -ATOM 641 CD LYS A1104 39.599 42.031 60.517 1.00 0.00 C -ATOM 642 CE LYS A1104 40.747 43.051 60.397 1.00 0.00 C -ATOM 643 NZ LYS A1104 40.475 44.312 61.107 1.00 0.00 N1+ -ATOM 644 HB2 LYS A1104 37.986 44.178 60.141 1.00 0.00 H -ATOM 645 HB3 LYS A1104 36.828 42.989 60.526 1.00 0.00 H -ATOM 646 HG2 LYS A1104 37.937 41.230 59.456 1.00 0.00 H -ATOM 647 HG3 LYS A1104 38.923 42.230 58.469 1.00 0.00 H -ATOM 648 HD2 LYS A1104 39.162 42.079 61.516 1.00 0.00 H -ATOM 649 HD3 LYS A1104 40.019 41.028 60.436 1.00 0.00 H -ATOM 650 HE2 LYS A1104 41.645 42.628 60.848 1.00 0.00 H -ATOM 651 HE3 LYS A1104 40.989 43.251 59.354 1.00 0.00 H -ATOM 652 HZ1 LYS A1104 39.667 44.784 60.717 1.00 0.00 H -ATOM 653 HZ2 LYS A1104 40.298 44.124 62.082 1.00 0.00 H -ATOM 654 HZ3 LYS A1104 41.272 44.927 61.027 1.00 0.00 H -ATOM 655 H LYS A1104 36.567 45.798 57.944 1.00 0.00 H -ATOM 656 HA LYS A1104 36.655 43.004 57.694 1.00 0.00 H -ATOM 657 N ILE A1105 34.115 43.350 58.555 1.00 26.02 N -ATOM 658 CA ILE A1105 33.919 42.108 57.791 1.00 27.84 C -ATOM 659 C ILE A1105 32.537 42.117 57.079 1.00 26.65 C -ATOM 660 O ILE A1105 31.673 42.923 57.428 1.00 27.27 O -ATOM 661 CB ILE A1105 33.899 40.857 58.731 1.00 28.11 C -ATOM 662 CG1 ILE A1105 32.820 40.886 59.848 1.00 31.07 C -ATOM 663 CG2 ILE A1105 35.282 40.552 59.310 1.00 29.75 C -ATOM 664 CD1 ILE A1105 32.693 39.565 60.621 1.00 31.34 C -ATOM 665 HA ILE A1105 34.696 42.012 57.032 1.00 0.00 H -ATOM 666 HB ILE A1105 33.667 39.992 58.108 1.00 0.00 H -ATOM 667 HG13 ILE A1105 31.836 41.117 59.442 1.00 0.00 H -ATOM 668 HG12 ILE A1105 33.046 41.688 60.552 1.00 0.00 H -ATOM 669 HG21 ILE A1105 35.319 39.557 59.754 1.00 0.00 H -ATOM 670 HG22 ILE A1105 36.035 40.575 58.523 1.00 0.00 H -ATOM 671 HG23 ILE A1105 35.551 41.261 60.088 1.00 0.00 H -ATOM 672 HD11 ILE A1105 31.698 39.465 61.051 1.00 0.00 H -ATOM 673 HD12 ILE A1105 32.856 38.702 59.975 1.00 0.00 H -ATOM 674 HD13 ILE A1105 33.412 39.516 61.439 1.00 0.00 H -ATOM 675 H ILE A1105 33.235 43.717 58.898 1.00 0.00 H -ATOM 676 N HIS A1106 32.320 41.155 56.160 1.00 28.21 N -ATOM 677 CA HIS A1106 30.996 40.772 55.636 1.00 27.05 C -ATOM 678 C HIS A1106 30.190 39.971 56.678 1.00 25.65 C -ATOM 679 O HIS A1106 30.789 39.320 57.535 1.00 25.30 O -ATOM 680 CB HIS A1106 31.170 39.905 54.370 1.00 30.18 C -ATOM 681 CG HIS A1106 31.927 40.557 53.242 1.00 33.11 C -ATOM 682 CD2 HIS A1106 33.102 40.210 52.611 1.00 39.92 C -ATOM 683 ND1 HIS A1106 31.498 41.716 52.620 1.00 41.62 N -ATOM 684 CE1 HIS A1106 32.399 42.015 51.680 1.00 42.48 C -ATOM 685 NE2 HIS A1106 33.401 41.145 51.619 1.00 42.13 N -ATOM 686 H HIS A1106 33.077 40.525 55.926 1.00 0.00 H -ATOM 687 HA HIS A1106 30.442 41.678 55.380 1.00 0.00 H -ATOM 688 HB3 HIS A1106 30.192 39.615 53.980 1.00 0.00 H -ATOM 689 HB2 HIS A1106 31.682 38.975 54.621 1.00 0.00 H -ATOM 690 HD2 HIS A1106 33.752 39.367 52.795 1.00 0.00 H -ATOM 691 HD1 HIS A1106 30.655 42.233 52.829 1.00 0.00 H -ATOM 692 HE1 HIS A1106 32.320 42.876 51.033 1.00 0.00 H -ATOM 693 N CYS A1107 28.852 39.998 56.570 1.00 22.34 N -ATOM 694 CA CYS A1107 27.950 39.300 57.491 1.00 21.08 C -ATOM 695 C CYS A1107 26.554 39.106 56.873 1.00 18.33 C -ATOM 696 O CYS A1107 26.193 39.791 55.917 1.00 13.97 O -ATOM 697 CB CYS A1107 27.902 39.983 58.883 1.00 20.14 C -ATOM 698 SG CYS A1107 27.123 41.623 58.846 1.00 19.80 S -ATOM 699 H CYS A1107 28.408 40.548 55.846 1.00 0.00 H -ATOM 700 HA CYS A1107 28.352 38.296 57.639 1.00 0.00 H -ATOM 701 HB3 CYS A1107 28.898 40.074 59.317 1.00 0.00 H -ATOM 702 HB2 CYS A1107 27.325 39.378 59.579 1.00 0.00 H -ATOM 703 HG CYS A1107 28.039 42.192 58.057 1.00 0.00 H -ATOM 704 N ALA A1108 25.795 38.173 57.465 1.00 19.78 N -ATOM 705 CA ALA A1108 24.379 37.931 57.204 1.00 19.97 C -ATOM 706 C ALA A1108 23.569 38.500 58.376 1.00 20.87 C -ATOM 707 O ALA A1108 23.897 38.216 59.524 1.00 22.68 O -ATOM 708 CB ALA A1108 24.164 36.417 57.086 1.00 21.43 C -ATOM 709 H ALA A1108 26.172 37.665 58.256 1.00 0.00 H -ATOM 710 HA ALA A1108 24.071 38.404 56.271 1.00 0.00 H -ATOM 711 HB1 ALA A1108 23.120 36.174 56.900 1.00 0.00 H -ATOM 712 HB2 ALA A1108 24.748 36.017 56.260 1.00 0.00 H -ATOM 713 HB3 ALA A1108 24.473 35.888 57.989 1.00 0.00 H -ATOM 714 N VAL A1109 22.539 39.300 58.076 1.00 20.48 N -ATOM 715 CA VAL A1109 21.757 40.038 59.064 1.00 18.15 C -ATOM 716 C VAL A1109 20.283 39.625 58.937 1.00 17.87 C -ATOM 717 O VAL A1109 19.623 40.026 57.979 1.00 15.62 O -ATOM 718 CB VAL A1109 21.888 41.573 58.837 1.00 18.37 C -ATOM 719 CG1 VAL A1109 21.005 42.402 59.789 1.00 18.66 C -ATOM 720 CG2 VAL A1109 23.351 42.036 58.960 1.00 16.85 C -ATOM 721 H VAL A1109 22.327 39.498 57.105 1.00 0.00 H -ATOM 722 HA VAL A1109 22.089 39.819 60.079 1.00 0.00 H -ATOM 723 HB VAL A1109 21.576 41.808 57.818 1.00 0.00 H -ATOM 724 HG11 VAL A1109 21.214 43.466 59.696 1.00 0.00 H -ATOM 725 HG12 VAL A1109 19.943 42.270 59.584 1.00 0.00 H -ATOM 726 HG13 VAL A1109 21.191 42.117 60.824 1.00 0.00 H -ATOM 727 HG21 VAL A1109 23.440 43.114 58.830 1.00 0.00 H -ATOM 728 HG22 VAL A1109 23.765 41.787 59.937 1.00 0.00 H -ATOM 729 HG23 VAL A1109 23.984 41.572 58.204 1.00 0.00 H -ATOM 730 N LYS A1110 19.800 38.823 59.899 1.00 17.86 N -ATOM 731 CA LYS A1110 18.429 38.326 59.921 1.00 18.58 C -ATOM 732 C LYS A1110 17.498 39.222 60.751 1.00 18.77 C -ATOM 733 O LYS A1110 17.777 39.478 61.919 1.00 21.13 O -ATOM 734 CB LYS A1110 18.400 36.863 60.399 1.00 20.25 C -ATOM 735 CG LYS A1110 16.965 36.319 60.387 1.00 18.60 C -ATOM 736 CD LYS A1110 16.853 34.799 60.429 1.00 26.58 C -ATOM 737 CE LYS A1110 15.414 34.351 60.145 1.00 22.61 C -ATOM 738 NZ LYS A1110 14.451 34.949 61.083 1.00 25.40 N1+ -ATOM 739 H LYS A1110 20.391 38.551 60.675 1.00 0.00 H -ATOM 740 HA LYS A1110 18.050 38.315 58.902 1.00 0.00 H -ATOM 741 HB3 LYS A1110 18.834 36.762 61.394 1.00 0.00 H -ATOM 742 HB2 LYS A1110 19.023 36.268 59.730 1.00 0.00 H -ATOM 743 HG3 LYS A1110 16.454 36.675 59.490 1.00 0.00 H -ATOM 744 HG2 LYS A1110 16.423 36.733 61.237 1.00 0.00 H -ATOM 745 HD3 LYS A1110 17.181 34.427 61.400 1.00 0.00 H -ATOM 746 HD2 LYS A1110 17.522 34.359 59.690 1.00 0.00 H -ATOM 747 HE3 LYS A1110 15.333 33.270 60.223 1.00 0.00 H -ATOM 748 HE2 LYS A1110 15.124 34.613 59.128 1.00 0.00 H -ATOM 749 HZ1 LYS A1110 14.718 34.698 62.029 1.00 0.00 H -ATOM 750 HZ2 LYS A1110 14.430 35.954 60.980 1.00 0.00 H -ATOM 751 HZ3 LYS A1110 13.539 34.556 60.876 1.00 0.00 H -ATOM 752 N SER A1111 16.371 39.609 60.138 1.00 19.89 N -ATOM 753 CA SER A1111 15.270 40.339 60.760 1.00 22.51 C -ATOM 754 C SER A1111 14.313 39.389 61.515 1.00 23.16 C -ATOM 755 O SER A1111 14.157 38.232 61.117 1.00 21.43 O -ATOM 756 CB SER A1111 14.560 41.116 59.634 1.00 22.40 C -ATOM 757 OG SER A1111 13.516 41.939 60.110 1.00 26.89 O -ATOM 758 H SER A1111 16.219 39.329 59.176 1.00 0.00 H -ATOM 759 HA SER A1111 15.684 41.056 61.472 1.00 0.00 H -ATOM 760 HB3 SER A1111 14.154 40.432 58.886 1.00 0.00 H -ATOM 761 HB2 SER A1111 15.278 41.758 59.124 1.00 0.00 H -ATOM 762 HG SER A1111 13.898 42.677 60.592 1.00 0.00 H -ATOM 763 N LEU A1112 13.682 39.915 62.581 1.00 24.44 N -ATOM 764 CA LEU A1112 12.695 39.223 63.416 1.00 26.55 C -ATOM 765 C LEU A1112 11.394 40.041 63.427 1.00 27.97 C -ATOM 766 O LEU A1112 11.440 41.238 63.716 1.00 30.74 O -ATOM 767 CB LEU A1112 13.231 39.080 64.860 1.00 26.52 C -ATOM 768 CG LEU A1112 14.559 38.303 65.003 1.00 28.09 C -ATOM 769 CD1 LEU A1112 15.052 38.345 66.466 1.00 29.00 C -ATOM 770 CD2 LEU A1112 14.464 36.864 64.449 1.00 29.83 C -ATOM 771 H LEU A1112 13.864 40.875 62.839 1.00 0.00 H -ATOM 772 HA LEU A1112 12.474 38.235 63.008 1.00 0.00 H -ATOM 773 HB3 LEU A1112 12.470 38.595 65.474 1.00 0.00 H -ATOM 774 HB2 LEU A1112 13.369 40.075 65.289 1.00 0.00 H -ATOM 775 HG LEU A1112 15.318 38.819 64.414 1.00 0.00 H -ATOM 776 HD11 LEU A1112 15.355 37.370 66.844 1.00 0.00 H -ATOM 777 HD12 LEU A1112 15.915 39.005 66.562 1.00 0.00 H -ATOM 778 HD13 LEU A1112 14.286 38.720 67.145 1.00 0.00 H -ATOM 779 HD21 LEU A1112 14.920 36.126 65.106 1.00 0.00 H -ATOM 780 HD22 LEU A1112 13.432 36.550 64.291 1.00 0.00 H -ATOM 781 HD23 LEU A1112 14.979 36.790 63.491 1.00 0.00 H -ATOM 782 N ASN A1113 10.269 39.387 63.088 1.00 29.16 N -ATOM 783 CA ASN A1113 8.975 40.027 62.818 1.00 29.77 C -ATOM 784 C ASN A1113 7.763 39.141 63.152 1.00 29.54 C -ATOM 785 O ASN A1113 6.657 39.613 62.889 1.00 29.32 O -ATOM 786 CB ASN A1113 8.816 40.453 61.326 1.00 30.26 C -ATOM 787 CG ASN A1113 9.920 41.336 60.756 1.00 33.45 C -ATOM 788 ND2 ASN A1113 10.774 40.757 59.911 1.00 40.55 N -ATOM 789 OD1 ASN A1113 9.999 42.521 61.069 1.00 32.96 O -ATOM 790 H ASN A1113 10.331 38.413 62.826 1.00 0.00 H -ATOM 791 HA ASN A1113 8.857 40.909 63.452 1.00 0.00 H -ATOM 792 HB3 ASN A1113 7.893 41.021 61.199 1.00 0.00 H -ATOM 793 HB2 ASN A1113 8.701 39.574 60.690 1.00 0.00 H -ATOM 794 HD22 ASN A1113 11.558 41.286 59.552 1.00 0.00 H -ATOM 795 HD21 ASN A1113 10.687 39.774 59.699 1.00 0.00 H -ATOM 796 N ARG A1114 7.912 37.906 63.673 1.00 9.10 N -ATOM 797 CA ARG A1114 6.743 37.040 63.882 1.00 28.44 C -ATOM 798 C ARG A1114 6.997 35.934 64.927 1.00 13.75 C -ATOM 799 O ARG A1114 8.118 35.437 65.002 1.00 20.17 O -ATOM 800 CB ARG A1114 6.291 36.434 62.523 1.00 0.00 C -ATOM 801 CG ARG A1114 4.774 36.212 62.372 1.00 0.00 C -ATOM 802 CD ARG A1114 3.979 37.514 62.123 1.00 0.00 C -ATOM 803 NE ARG A1114 3.032 37.827 63.208 1.00 0.00 N -ATOM 804 CZ ARG A1114 3.114 38.818 64.117 1.00 0.00 C -ATOM 805 NH1 ARG A1114 4.149 39.667 64.161 1.00 0.00 N -ATOM 806 NH2 ARG A1114 2.122 38.959 65.006 1.00 0.00 N1+ -ATOM 807 HB2 ARG A1114 6.615 37.056 61.687 1.00 0.00 H -ATOM 808 HB3 ARG A1114 6.803 35.486 62.364 1.00 0.00 H -ATOM 809 HG2 ARG A1114 4.609 35.559 61.514 1.00 0.00 H -ATOM 810 HG3 ARG A1114 4.393 35.658 63.228 1.00 0.00 H -ATOM 811 HD2 ARG A1114 4.640 38.364 61.977 1.00 0.00 H -ATOM 812 HD3 ARG A1114 3.421 37.422 61.191 1.00 0.00 H -ATOM 813 HE ARG A1114 2.228 37.218 63.254 1.00 0.00 H -ATOM 814 HH12 ARG A1114 4.189 40.407 64.847 1.00 0.00 H -ATOM 815 HH11 ARG A1114 4.929 39.569 63.519 1.00 0.00 H -ATOM 816 HH22 ARG A1114 2.144 39.697 65.698 1.00 0.00 H -ATOM 817 HH21 ARG A1114 1.323 38.342 64.984 1.00 0.00 H -ATOM 818 H ARG A1114 8.818 37.540 63.929 1.00 0.00 H -ATOM 819 HA ARG A1114 5.958 37.679 64.274 1.00 0.00 H -ATOM 820 N ILE A1115 5.981 35.495 65.697 1.00 23.19 N -ATOM 821 CA ILE A1115 4.753 36.222 66.062 1.00 31.60 C -ATOM 822 C ILE A1115 5.154 37.280 67.120 1.00 16.40 C -ATOM 823 O ILE A1115 6.111 37.024 67.846 1.00 21.95 O -ATOM 824 CB ILE A1115 3.664 35.274 66.666 1.00 0.00 C -ATOM 825 CG1 ILE A1115 3.525 33.939 65.887 1.00 0.00 C -ATOM 826 CG2 ILE A1115 2.285 35.963 66.755 1.00 0.00 C -ATOM 827 CD1 ILE A1115 2.579 32.920 66.542 1.00 0.00 C -ATOM 828 HB ILE A1115 3.943 35.028 67.689 1.00 0.00 H -ATOM 829 HG12 ILE A1115 3.181 34.147 64.873 1.00 0.00 H -ATOM 830 HG13 ILE A1115 4.493 33.451 65.779 1.00 0.00 H -ATOM 831 HG21 ILE A1115 1.558 35.338 67.274 1.00 0.00 H -ATOM 832 HG22 ILE A1115 2.323 36.901 67.306 1.00 0.00 H -ATOM 833 HG23 ILE A1115 1.887 36.177 65.764 1.00 0.00 H -ATOM 834 HD11 ILE A1115 2.852 31.901 66.265 1.00 0.00 H -ATOM 835 HD12 ILE A1115 2.613 32.984 67.631 1.00 0.00 H -ATOM 836 HD13 ILE A1115 1.547 33.081 66.229 1.00 0.00 H -ATOM 837 H ILE A1115 6.177 34.710 66.299 1.00 0.00 H -ATOM 838 HA ILE A1115 4.320 36.724 65.204 1.00 0.00 H -ATOM 839 N THR A1116 4.469 38.439 67.180 1.00 25.22 N -ATOM 840 CA THR A1116 4.746 39.600 68.062 1.00 20.59 C -ATOM 841 C THR A1116 5.240 39.250 69.481 1.00 44.95 C -ATOM 842 O THR A1116 6.312 39.698 69.888 1.00 26.41 O -ATOM 843 CB THR A1116 3.495 40.517 68.234 1.00 0.00 C -ATOM 844 OG1 THR A1116 2.292 39.763 68.207 1.00 0.00 O -ATOM 845 CG2 THR A1116 3.375 41.580 67.134 1.00 0.00 C -ATOM 846 HB THR A1116 3.523 41.047 69.189 1.00 0.00 H -ATOM 847 HG1 THR A1116 2.251 39.199 68.986 1.00 0.00 H -ATOM 848 HG21 THR A1116 2.514 42.225 67.308 1.00 0.00 H -ATOM 849 HG22 THR A1116 4.260 42.217 67.112 1.00 0.00 H -ATOM 850 HG23 THR A1116 3.262 41.141 66.148 1.00 0.00 H -ATOM 851 H THR A1116 3.681 38.559 66.561 1.00 0.00 H -ATOM 852 HA THR A1116 5.537 40.180 67.598 1.00 0.00 H -ATOM 853 N ASP A1117 4.465 38.385 70.140 1.00 51.33 N -ATOM 854 CA ASP A1117 4.696 37.710 71.412 1.00 8.59 C -ATOM 855 C ASP A1117 6.025 36.933 71.460 1.00 21.73 C -ATOM 856 O ASP A1117 6.876 37.269 72.284 1.00 16.67 O -ATOM 857 CB ASP A1117 3.512 36.772 71.780 1.00 0.00 C -ATOM 858 CG ASP A1117 2.787 36.167 70.567 1.00 0.00 C -ATOM 859 OD1 ASP A1117 1.990 36.909 69.951 1.00 0.00 O -ATOM 860 OD2 ASP A1117 3.087 34.995 70.248 1.00 0.00 O1- -ATOM 861 HB2 ASP A1117 3.824 35.959 72.439 1.00 0.00 H -ATOM 862 HB3 ASP A1117 2.774 37.313 72.372 1.00 0.00 H -ATOM 863 H ASP A1117 3.623 38.069 69.677 1.00 0.00 H -ATOM 864 HA ASP A1117 4.748 38.493 72.170 1.00 0.00 H -ATOM 865 N ILE A1118 6.156 35.901 70.604 1.00 16.15 N -ATOM 866 CA ILE A1118 7.270 34.953 70.629 1.00 7.87 C -ATOM 867 C ILE A1118 8.573 35.455 69.977 1.00 28.97 C -ATOM 868 O ILE A1118 9.590 35.295 70.640 1.00 18.78 O -ATOM 869 CB ILE A1118 6.909 33.547 70.065 1.00 0.00 C -ATOM 870 CG1 ILE A1118 8.000 32.493 70.389 1.00 0.00 C -ATOM 871 CG2 ILE A1118 6.583 33.541 68.559 1.00 0.00 C -ATOM 872 CD1 ILE A1118 7.546 31.040 70.203 1.00 0.00 C -ATOM 873 HB ILE A1118 6.001 33.240 70.587 1.00 0.00 H -ATOM 874 HG12 ILE A1118 8.884 32.661 69.773 1.00 0.00 H -ATOM 875 HG13 ILE A1118 8.331 32.613 71.422 1.00 0.00 H -ATOM 876 HG21 ILE A1118 6.123 32.601 68.255 1.00 0.00 H -ATOM 877 HG22 ILE A1118 5.886 34.336 68.318 1.00 0.00 H -ATOM 878 HG23 ILE A1118 7.472 33.683 67.944 1.00 0.00 H -ATOM 879 HD11 ILE A1118 8.230 30.357 70.708 1.00 0.00 H -ATOM 880 HD12 ILE A1118 6.551 30.876 70.616 1.00 0.00 H -ATOM 881 HD13 ILE A1118 7.525 30.765 69.149 1.00 0.00 H -ATOM 882 H ILE A1118 5.402 35.690 69.965 1.00 0.00 H -ATOM 883 HA ILE A1118 7.497 34.796 71.686 1.00 0.00 H -ATOM 884 N GLY A1119 8.555 36.098 68.789 1.00 9.54 N -ATOM 885 CA GLY A1119 9.762 36.470 68.032 1.00 11.78 C -ATOM 886 C GLY A1119 9.795 37.958 67.639 1.00 13.81 C -ATOM 887 O GLY A1119 9.241 38.329 66.605 1.00 23.44 O -ATOM 888 HA3 GLY A1119 9.788 35.869 67.122 1.00 0.00 H -ATOM 889 H GLY A1119 7.664 36.294 68.347 1.00 0.00 H -ATOM 890 HA2 GLY A1119 10.677 36.231 68.568 1.00 0.00 H -ATOM 891 N GLU A1120 10.533 38.759 68.434 1.00 3.74 N -ATOM 892 CA GLU A1120 10.898 40.185 68.311 1.00 14.07 C -ATOM 893 C GLU A1120 11.199 40.731 69.716 1.00 14.42 C -ATOM 894 O GLU A1120 12.252 41.318 69.951 1.00 11.46 O -ATOM 895 CB GLU A1120 9.823 41.072 67.609 1.00 0.00 C -ATOM 896 CG GLU A1120 9.986 42.607 67.796 1.00 0.00 C -ATOM 897 CD GLU A1120 8.968 43.452 67.034 1.00 0.00 C -ATOM 898 OE1 GLU A1120 7.780 43.062 67.021 1.00 0.00 O -ATOM 899 OE2 GLU A1120 9.392 44.499 66.499 1.00 0.00 O1- -ATOM 900 HB2 GLU A1120 9.845 40.861 66.539 1.00 0.00 H -ATOM 901 HB3 GLU A1120 8.834 40.776 67.965 1.00 0.00 H -ATOM 902 HG2 GLU A1120 9.878 42.887 68.844 1.00 0.00 H -ATOM 903 HG3 GLU A1120 10.982 42.915 67.495 1.00 0.00 H -ATOM 904 H GLU A1120 10.922 38.327 69.261 1.00 0.00 H -ATOM 905 HA GLU A1120 11.823 40.237 67.734 1.00 0.00 H -ATOM 906 N VAL A1121 10.206 40.556 70.593 1.00 17.69 N -ATOM 907 CA VAL A1121 10.080 41.079 71.945 1.00 11.38 C -ATOM 908 C VAL A1121 10.970 40.358 72.994 1.00 10.71 C -ATOM 909 O VAL A1121 11.939 40.970 73.440 1.00 17.06 O -ATOM 910 CB VAL A1121 8.566 41.090 72.334 1.00 0.00 C -ATOM 911 CG1 VAL A1121 8.242 41.322 73.820 1.00 0.00 C -ATOM 912 CG2 VAL A1121 7.797 42.116 71.477 1.00 0.00 C -ATOM 913 HB VAL A1121 8.138 40.119 72.086 1.00 0.00 H -ATOM 914 HG11 VAL A1121 7.178 41.509 73.971 1.00 0.00 H -ATOM 915 HG12 VAL A1121 8.483 40.452 74.423 1.00 0.00 H -ATOM 916 HG13 VAL A1121 8.787 42.177 74.219 1.00 0.00 H -ATOM 917 HG21 VAL A1121 6.730 42.099 71.701 1.00 0.00 H -ATOM 918 HG22 VAL A1121 8.157 43.130 71.654 1.00 0.00 H -ATOM 919 HG23 VAL A1121 7.900 41.913 70.410 1.00 0.00 H -ATOM 920 H VAL A1121 9.407 40.019 70.285 1.00 0.00 H -ATOM 921 HA VAL A1121 10.416 42.118 71.915 1.00 0.00 H -ATOM 922 N SER A1122 10.633 39.113 73.395 1.00 27.01 N -ATOM 923 CA SER A1122 11.164 38.460 74.597 1.00 26.51 C -ATOM 924 C SER A1122 11.527 36.970 74.427 1.00 25.58 C -ATOM 925 O SER A1122 12.722 36.680 74.435 1.00 25.12 O -ATOM 926 CB SER A1122 10.204 38.681 75.784 1.00 25.71 C -ATOM 927 OG SER A1122 10.305 40.007 76.260 1.00 26.47 O -ATOM 928 HA SER A1122 12.112 38.932 74.865 1.00 0.00 H -ATOM 929 HB3 SER A1122 10.457 38.019 76.613 1.00 0.00 H -ATOM 930 HB2 SER A1122 9.171 38.463 75.510 1.00 0.00 H -ATOM 931 HG SER A1122 11.192 40.143 76.605 1.00 0.00 H -ATOM 932 H SER A1122 9.879 38.636 72.918 1.00 0.00 H -ATOM 933 N GLN A1123 10.533 36.052 74.385 1.00 25.96 N -ATOM 934 CA GLN A1123 10.739 34.603 74.604 1.00 26.01 C -ATOM 935 C GLN A1123 11.753 33.908 73.671 1.00 25.12 C -ATOM 936 O GLN A1123 12.572 33.130 74.160 1.00 26.14 O -ATOM 937 CB GLN A1123 9.404 33.829 74.723 1.00 27.23 C -ATOM 938 CG GLN A1123 9.602 32.308 74.963 1.00 27.97 C -ATOM 939 CD GLN A1123 8.364 31.548 75.442 1.00 29.76 C -ATOM 940 NE2 GLN A1123 8.483 30.221 75.525 1.00 33.15 N -ATOM 941 OE1 GLN A1123 7.327 32.132 75.749 1.00 37.16 O -ATOM 942 H GLN A1123 9.572 36.361 74.367 1.00 0.00 H -ATOM 943 HA GLN A1123 11.162 34.538 75.604 1.00 0.00 H -ATOM 944 HB3 GLN A1123 8.793 33.989 73.834 1.00 0.00 H -ATOM 945 HB2 GLN A1123 8.846 34.255 75.558 1.00 0.00 H -ATOM 946 HG3 GLN A1123 10.375 32.158 75.719 1.00 0.00 H -ATOM 947 HG2 GLN A1123 9.959 31.828 74.051 1.00 0.00 H -ATOM 948 HE22 GLN A1123 7.704 29.662 75.842 1.00 0.00 H -ATOM 949 HE21 GLN A1123 9.346 29.769 75.257 1.00 0.00 H -ATOM 950 N PHE A1124 11.704 34.223 72.367 1.00 23.01 N -ATOM 951 CA PHE A1124 12.653 33.751 71.354 1.00 23.73 C -ATOM 952 C PHE A1124 14.100 34.182 71.637 1.00 23.69 C -ATOM 953 O PHE A1124 15.018 33.390 71.424 1.00 23.76 O -ATOM 954 CB PHE A1124 12.186 34.242 69.971 1.00 22.35 C -ATOM 955 CG PHE A1124 13.050 33.933 68.771 1.00 21.36 C -ATOM 956 CD1 PHE A1124 12.852 32.725 68.078 1.00 19.36 C -ATOM 957 CD2 PHE A1124 14.137 34.763 68.421 1.00 15.45 C -ATOM 958 CE1 PHE A1124 13.711 32.369 67.054 1.00 18.04 C -ATOM 959 CE2 PHE A1124 14.983 34.388 67.391 1.00 20.24 C -ATOM 960 CZ PHE A1124 14.777 33.191 66.719 1.00 19.12 C -ATOM 961 H PHE A1124 10.981 34.848 72.035 1.00 0.00 H -ATOM 962 HA PHE A1124 12.621 32.660 71.351 1.00 0.00 H -ATOM 963 HB3 PHE A1124 12.051 35.322 70.010 1.00 0.00 H -ATOM 964 HB2 PHE A1124 11.220 33.788 69.753 1.00 0.00 H -ATOM 965 HD1 PHE A1124 12.032 32.073 68.340 1.00 0.00 H -ATOM 966 HD2 PHE A1124 14.327 35.679 68.958 1.00 0.00 H -ATOM 967 HE1 PHE A1124 13.551 31.442 66.527 1.00 0.00 H -ATOM 968 HE2 PHE A1124 15.817 35.019 67.124 1.00 0.00 H -ATOM 969 HZ PHE A1124 15.454 32.887 65.937 1.00 0.00 H -ATOM 970 N LEU A1125 14.262 35.432 72.104 1.00 25.04 N -ATOM 971 CA LEU A1125 15.555 36.034 72.400 1.00 27.74 C -ATOM 972 C LEU A1125 16.218 35.363 73.608 1.00 27.92 C -ATOM 973 O LEU A1125 17.337 34.883 73.456 1.00 27.25 O -ATOM 974 CB LEU A1125 15.448 37.565 72.574 1.00 28.18 C -ATOM 975 CG LEU A1125 15.166 38.339 71.266 1.00 32.68 C -ATOM 976 CD1 LEU A1125 13.699 38.223 70.809 1.00 36.97 C -ATOM 977 CD2 LEU A1125 15.575 39.815 71.422 1.00 30.38 C -ATOM 978 H LEU A1125 13.451 36.006 72.285 1.00 0.00 H -ATOM 979 HA LEU A1125 16.194 35.850 71.538 1.00 0.00 H -ATOM 980 HB3 LEU A1125 16.410 37.914 72.955 1.00 0.00 H -ATOM 981 HB2 LEU A1125 14.722 37.834 73.341 1.00 0.00 H -ATOM 982 HG LEU A1125 15.789 37.926 70.472 1.00 0.00 H -ATOM 983 HD11 LEU A1125 13.439 39.012 70.109 1.00 0.00 H -ATOM 984 HD12 LEU A1125 13.517 37.287 70.286 1.00 0.00 H -ATOM 985 HD13 LEU A1125 13.006 38.275 71.649 1.00 0.00 H -ATOM 986 HD21 LEU A1125 15.019 40.471 70.754 1.00 0.00 H -ATOM 987 HD22 LEU A1125 15.405 40.172 72.438 1.00 0.00 H -ATOM 988 HD23 LEU A1125 16.634 39.949 71.199 1.00 0.00 H -ATOM 989 N THR A1126 15.508 35.282 74.748 1.00 28.79 N -ATOM 990 CA THR A1126 15.999 34.639 75.972 1.00 30.48 C -ATOM 991 C THR A1126 16.290 33.129 75.831 1.00 31.00 C -ATOM 992 O THR A1126 17.290 32.675 76.387 1.00 32.41 O -ATOM 993 CB THR A1126 15.063 34.877 77.194 1.00 31.23 C -ATOM 994 CG2 THR A1126 13.615 34.415 77.002 1.00 33.47 C -ATOM 995 OG1 THR A1126 15.516 34.189 78.342 1.00 33.00 O -ATOM 996 H THR A1126 14.581 35.686 74.789 1.00 0.00 H -ATOM 997 HA THR A1126 16.951 35.120 76.207 1.00 0.00 H -ATOM 998 HB THR A1126 15.062 35.943 77.429 1.00 0.00 H -ATOM 999 HG21 THR A1126 13.006 34.646 77.876 1.00 0.00 H -ATOM 1000 HG22 THR A1126 13.182 34.941 76.161 1.00 0.00 H -ATOM 1001 HG23 THR A1126 13.530 33.345 76.815 1.00 0.00 H -ATOM 1002 HG1 THR A1126 15.463 33.244 78.176 1.00 0.00 H -ATOM 1003 N GLU A1127 15.450 32.384 75.086 1.00 31.05 N -ATOM 1004 CA GLU A1127 15.648 30.945 74.879 1.00 30.96 C -ATOM 1005 C GLU A1127 16.740 30.630 73.841 1.00 30.18 C -ATOM 1006 O GLU A1127 17.110 29.461 73.746 1.00 31.70 O -ATOM 1007 CB GLU A1127 14.304 30.237 74.564 1.00 32.43 C -ATOM 1008 CG GLU A1127 13.892 30.142 73.078 1.00 33.08 C -ATOM 1009 CD GLU A1127 12.645 29.283 72.883 1.00 35.08 C -ATOM 1010 OE1 GLU A1127 11.568 29.881 72.669 1.00 43.71 O -ATOM 1011 OE2 GLU A1127 12.797 28.040 72.890 1.00 32.02 O1- -ATOM 1012 H GLU A1127 14.636 32.801 74.652 1.00 0.00 H -ATOM 1013 HA GLU A1127 15.991 30.533 75.829 1.00 0.00 H -ATOM 1014 HB3 GLU A1127 13.502 30.722 75.123 1.00 0.00 H -ATOM 1015 HB2 GLU A1127 14.351 29.226 74.969 1.00 0.00 H -ATOM 1016 HG3 GLU A1127 14.672 29.684 72.472 1.00 0.00 H -ATOM 1017 HG2 GLU A1127 13.728 31.138 72.670 1.00 0.00 H -ATOM 1018 N GLY A1128 17.202 31.636 73.076 1.00 27.86 N -ATOM 1019 CA GLY A1128 18.149 31.444 71.985 1.00 27.15 C -ATOM 1020 C GLY A1128 19.499 32.129 72.219 1.00 24.74 C -ATOM 1021 O GLY A1128 20.418 31.884 71.438 1.00 23.21 O -ATOM 1022 H GLY A1128 16.834 32.568 73.210 1.00 0.00 H -ATOM 1023 HA3 GLY A1128 17.707 31.837 71.070 1.00 0.00 H -ATOM 1024 HA2 GLY A1128 18.339 30.384 71.827 1.00 0.00 H -ATOM 1025 N ILE A1129 19.642 32.968 73.261 1.00 24.39 N -ATOM 1026 CA ILE A1129 20.846 33.769 73.510 1.00 25.67 C -ATOM 1027 C ILE A1129 22.051 32.975 74.066 1.00 25.89 C -ATOM 1028 O ILE A1129 23.153 33.526 74.079 1.00 23.72 O -ATOM 1029 CB ILE A1129 20.537 34.978 74.440 1.00 25.67 C -ATOM 1030 CG1 ILE A1129 21.577 36.112 74.315 1.00 27.85 C -ATOM 1031 CG2 ILE A1129 20.291 34.609 75.918 1.00 22.71 C -ATOM 1032 CD1 ILE A1129 20.980 37.495 74.573 1.00 31.05 C -ATOM 1033 H ILE A1129 18.856 33.142 73.872 1.00 0.00 H -ATOM 1034 HA ILE A1129 21.159 34.165 72.542 1.00 0.00 H -ATOM 1035 HB ILE A1129 19.608 35.400 74.071 1.00 0.00 H -ATOM 1036 HG13 ILE A1129 22.003 36.123 73.311 1.00 0.00 H -ATOM 1037 HG12 ILE A1129 22.415 35.941 74.991 1.00 0.00 H -ATOM 1038 HG21 ILE A1129 19.894 35.459 76.474 1.00 0.00 H -ATOM 1039 HG22 ILE A1129 19.571 33.798 76.005 1.00 0.00 H -ATOM 1040 HG23 ILE A1129 21.206 34.291 76.418 1.00 0.00 H -ATOM 1041 HD11 ILE A1129 21.689 38.257 74.258 1.00 0.00 H -ATOM 1042 HD12 ILE A1129 20.061 37.652 74.008 1.00 0.00 H -ATOM 1043 HD13 ILE A1129 20.758 37.642 75.630 1.00 0.00 H -ATOM 1044 N ILE A1130 21.859 31.695 74.451 1.00 26.09 N -ATOM 1045 CA ILE A1130 22.940 30.787 74.878 1.00 26.10 C -ATOM 1046 C ILE A1130 23.985 30.542 73.766 1.00 25.21 C -ATOM 1047 O ILE A1130 25.123 30.201 74.084 1.00 26.04 O -ATOM 1048 CB ILE A1130 22.474 29.354 75.317 1.00 28.09 C -ATOM 1049 CG1 ILE A1130 20.967 29.204 75.612 1.00 34.00 C -ATOM 1050 CG2 ILE A1130 23.300 28.879 76.527 1.00 28.34 C -ATOM 1051 CD1 ILE A1130 20.129 29.035 74.339 1.00 35.39 C -ATOM 1052 H ILE A1130 20.932 31.297 74.412 1.00 0.00 H -ATOM 1053 HA ILE A1130 23.453 31.274 75.709 1.00 0.00 H -ATOM 1054 HB ILE A1130 22.698 28.623 74.535 1.00 0.00 H -ATOM 1055 HG13 ILE A1130 20.606 30.044 76.208 1.00 0.00 H -ATOM 1056 HG12 ILE A1130 20.803 28.320 76.229 1.00 0.00 H -ATOM 1057 HG21 ILE A1130 23.059 27.850 76.793 1.00 0.00 H -ATOM 1058 HG22 ILE A1130 24.371 28.914 76.323 1.00 0.00 H -ATOM 1059 HG23 ILE A1130 23.112 29.501 77.403 1.00 0.00 H -ATOM 1060 HD11 ILE A1130 19.376 28.257 74.470 1.00 0.00 H -ATOM 1061 HD12 ILE A1130 19.616 29.963 74.105 1.00 0.00 H -ATOM 1062 HD13 ILE A1130 20.728 28.766 73.469 1.00 0.00 H -ATOM 1063 N MET A1131 23.583 30.739 72.493 1.00 24.85 N -ATOM 1064 CA MET A1131 24.429 30.583 71.312 1.00 26.68 C -ATOM 1065 C MET A1131 25.660 31.510 71.271 1.00 27.51 C -ATOM 1066 O MET A1131 26.598 31.181 70.549 1.00 29.09 O -ATOM 1067 CB MET A1131 23.577 30.676 70.025 1.00 28.11 C -ATOM 1068 CG MET A1131 23.242 32.093 69.526 1.00 30.34 C -ATOM 1069 SD MET A1131 22.422 32.176 67.908 1.00 31.31 S -ATOM 1070 CE MET A1131 23.666 31.420 66.822 1.00 31.06 C -ATOM 1071 H MET A1131 22.630 31.028 72.321 1.00 0.00 H -ATOM 1072 HA MET A1131 24.814 29.567 71.364 1.00 0.00 H -ATOM 1073 HB3 MET A1131 22.655 30.105 70.145 1.00 0.00 H -ATOM 1074 HB2 MET A1131 24.132 30.166 69.240 1.00 0.00 H -ATOM 1075 HG3 MET A1131 24.147 32.687 69.447 1.00 0.00 H -ATOM 1076 HG2 MET A1131 22.617 32.605 70.256 1.00 0.00 H -ATOM 1077 HE1 MET A1131 23.401 31.587 65.779 1.00 0.00 H -ATOM 1078 HE2 MET A1131 24.654 31.844 66.998 1.00 0.00 H -ATOM 1079 HE3 MET A1131 23.716 30.344 66.987 1.00 0.00 H -ATOM 1080 N LYS A1132 25.655 32.617 72.040 1.00 27.91 N -ATOM 1081 CA LYS A1132 26.806 33.506 72.227 1.00 26.57 C -ATOM 1082 C LYS A1132 28.026 32.785 72.828 1.00 26.57 C -ATOM 1083 O LYS A1132 29.147 33.013 72.377 1.00 27.56 O -ATOM 1084 CB LYS A1132 26.388 34.715 73.097 1.00 25.36 C -ATOM 1085 CG LYS A1132 27.530 35.685 73.474 0.00 27.73 C -ATOM 1086 CD LYS A1132 28.281 36.257 72.255 0.00 27.40 C -ATOM 1087 CE LYS A1132 29.241 37.396 72.616 0.00 27.36 C -ATOM 1088 NZ LYS A1132 29.947 37.890 71.421 0.00 27.49 N1+ -ATOM 1089 H LYS A1132 24.844 32.819 72.609 1.00 0.00 H -ATOM 1090 HA LYS A1132 27.085 33.874 71.239 1.00 0.00 H -ATOM 1091 HB3 LYS A1132 25.937 34.352 74.023 1.00 0.00 H -ATOM 1092 HB2 LYS A1132 25.600 35.268 72.586 1.00 0.00 H -ATOM 1093 HG3 LYS A1132 28.241 35.191 74.138 1.00 0.00 H -ATOM 1094 HG2 LYS A1132 27.115 36.490 74.075 1.00 0.00 H -ATOM 1095 HD3 LYS A1132 27.572 36.580 71.494 1.00 0.00 H -ATOM 1096 HD2 LYS A1132 28.863 35.469 71.780 1.00 0.00 H -ATOM 1097 HE3 LYS A1132 29.979 37.051 73.341 1.00 0.00 H -ATOM 1098 HE2 LYS A1132 28.701 38.225 73.074 1.00 0.00 H -ATOM 1099 HZ1 LYS A1132 29.279 38.247 70.752 1.00 0.00 H -ATOM 1100 HZ2 LYS A1132 30.584 38.628 71.684 1.00 0.00 H -ATOM 1101 HZ3 LYS A1132 30.468 37.135 70.997 1.00 0.00 H -ATOM 1102 N ASP A1133 27.771 31.923 73.823 1.00 26.04 N -ATOM 1103 CA ASP A1133 28.783 31.148 74.545 1.00 27.35 C -ATOM 1104 C ASP A1133 29.426 30.032 73.697 1.00 27.54 C -ATOM 1105 O ASP A1133 30.489 29.539 74.077 1.00 29.45 O -ATOM 1106 CB ASP A1133 28.237 30.570 75.875 1.00 28.00 C -ATOM 1107 CG ASP A1133 27.507 31.582 76.772 1.00 32.45 C -ATOM 1108 OD1 ASP A1133 26.678 31.117 77.582 1.00 37.19 O -ATOM 1109 OD2 ASP A1133 27.836 32.787 76.690 1.00 31.24 O1- -ATOM 1110 H ASP A1133 26.817 31.790 74.130 1.00 0.00 H -ATOM 1111 HA ASP A1133 29.591 31.837 74.799 1.00 0.00 H -ATOM 1112 HB3 ASP A1133 29.049 30.131 76.455 1.00 0.00 H -ATOM 1113 HB2 ASP A1133 27.534 29.770 75.638 1.00 0.00 H -ATOM 1114 N PHE A1134 28.783 29.654 72.578 1.00 25.26 N -ATOM 1115 CA PHE A1134 29.234 28.581 71.697 1.00 24.98 C -ATOM 1116 C PHE A1134 30.306 29.072 70.715 1.00 25.17 C -ATOM 1117 O PHE A1134 30.120 30.104 70.071 1.00 27.64 O -ATOM 1118 CB PHE A1134 28.029 27.984 70.939 1.00 22.90 C -ATOM 1119 CG PHE A1134 26.906 27.379 71.776 1.00 22.42 C -ATOM 1120 CD1 PHE A1134 25.686 27.070 71.142 1.00 23.76 C -ATOM 1121 CD2 PHE A1134 27.064 27.034 73.139 1.00 18.73 C -ATOM 1122 CE1 PHE A1134 24.629 26.539 71.869 1.00 20.61 C -ATOM 1123 CE2 PHE A1134 25.997 26.503 73.850 1.00 22.33 C -ATOM 1124 CZ PHE A1134 24.782 26.270 73.222 1.00 19.30 C -ATOM 1125 H PHE A1134 27.927 30.121 72.314 1.00 0.00 H -ATOM 1126 HA PHE A1134 29.670 27.792 72.309 1.00 0.00 H -ATOM 1127 HB3 PHE A1134 28.375 27.217 70.246 1.00 0.00 H -ATOM 1128 HB2 PHE A1134 27.584 28.752 70.306 1.00 0.00 H -ATOM 1129 HD1 PHE A1134 25.575 27.271 70.088 1.00 0.00 H -ATOM 1130 HD2 PHE A1134 27.994 27.205 73.659 1.00 0.00 H -ATOM 1131 HE1 PHE A1134 23.687 26.334 71.381 1.00 0.00 H -ATOM 1132 HE2 PHE A1134 26.111 26.277 74.900 1.00 0.00 H -ATOM 1133 HZ PHE A1134 23.953 25.874 73.788 1.00 0.00 H -ATOM 1134 N SER A1135 31.385 28.286 70.590 1.00 24.03 N -ATOM 1135 CA SER A1135 32.420 28.448 69.576 1.00 24.69 C -ATOM 1136 C SER A1135 32.947 27.057 69.195 1.00 23.93 C -ATOM 1137 O SER A1135 33.511 26.356 70.037 1.00 25.69 O -ATOM 1138 CB SER A1135 33.497 29.472 70.017 1.00 24.90 C -ATOM 1139 OG SER A1135 34.455 28.962 70.923 1.00 33.83 O -ATOM 1140 H SER A1135 31.466 27.457 71.166 1.00 0.00 H -ATOM 1141 HA SER A1135 31.949 28.877 68.693 1.00 0.00 H -ATOM 1142 HB3 SER A1135 33.035 30.359 70.452 1.00 0.00 H -ATOM 1143 HB2 SER A1135 34.042 29.817 69.138 1.00 0.00 H -ATOM 1144 HG SER A1135 34.041 28.852 71.786 1.00 0.00 H -ATOM 1145 N HIS A1136 32.724 26.677 67.930 1.00 22.70 N -ATOM 1146 CA HIS A1136 33.166 25.415 67.345 1.00 20.36 C -ATOM 1147 C HIS A1136 33.164 25.577 65.812 1.00 18.37 C -ATOM 1148 O HIS A1136 32.209 26.161 65.295 1.00 16.95 O -ATOM 1149 CB HIS A1136 32.229 24.275 67.795 1.00 17.66 C -ATOM 1150 CG HIS A1136 32.681 22.907 67.356 1.00 23.81 C -ATOM 1151 CD2 HIS A1136 33.559 22.046 67.982 1.00 18.69 C -ATOM 1152 ND1 HIS A1136 32.268 22.332 66.150 1.00 14.86 N -ATOM 1153 CE1 HIS A1136 32.916 21.177 66.084 1.00 23.40 C -ATOM 1154 NE2 HIS A1136 33.692 20.953 67.143 1.00 23.24 N -ATOM 1155 H HIS A1136 32.214 27.291 67.307 1.00 0.00 H -ATOM 1156 HA HIS A1136 34.160 25.217 67.737 1.00 0.00 H -ATOM 1157 HB3 HIS A1136 31.217 24.443 67.432 1.00 0.00 H -ATOM 1158 HB2 HIS A1136 32.162 24.265 68.880 1.00 0.00 H -ATOM 1159 HD2 HIS A1136 34.092 22.128 68.917 1.00 0.00 H -ATOM 1160 HE1 HIS A1136 32.820 20.491 65.257 1.00 0.00 H -ATOM 1161 HE2 HIS A1136 34.264 20.136 67.305 1.00 0.00 H -ATOM 1162 N PRO A1137 34.196 25.051 65.102 1.00 17.49 N -ATOM 1163 CA PRO A1137 34.279 25.107 63.627 1.00 18.29 C -ATOM 1164 C PRO A1137 33.090 24.577 62.810 1.00 15.93 C -ATOM 1165 O PRO A1137 32.993 24.954 61.647 1.00 18.25 O -ATOM 1166 CB PRO A1137 35.538 24.297 63.285 1.00 20.31 C -ATOM 1167 CG PRO A1137 36.412 24.422 64.514 1.00 23.61 C -ATOM 1168 CD PRO A1137 35.404 24.425 65.653 1.00 19.16 C -ATOM 1169 HA PRO A1137 34.443 26.154 63.364 1.00 0.00 H -ATOM 1170 HB3 PRO A1137 36.036 24.652 62.382 1.00 0.00 H -ATOM 1171 HB2 PRO A1137 35.290 23.244 63.133 1.00 0.00 H -ATOM 1172 HG3 PRO A1137 36.934 25.380 64.487 1.00 0.00 H -ATOM 1173 HG2 PRO A1137 37.160 23.634 64.599 1.00 0.00 H -ATOM 1174 HD2 PRO A1137 35.172 23.405 65.957 1.00 0.00 H -ATOM 1175 HD3 PRO A1137 35.834 24.955 66.503 1.00 0.00 H -ATOM 1176 N ASN A1138 32.234 23.724 63.395 1.00 13.63 N -ATOM 1177 CA ASN A1138 31.079 23.129 62.719 1.00 15.55 C -ATOM 1178 C ASN A1138 29.751 23.513 63.392 1.00 11.79 C -ATOM 1179 O ASN A1138 28.765 22.797 63.230 1.00 12.49 O -ATOM 1180 CB ASN A1138 31.235 21.596 62.592 1.00 15.42 C -ATOM 1181 CG ASN A1138 32.540 21.150 61.927 1.00 21.35 C -ATOM 1182 ND2 ASN A1138 32.730 21.516 60.658 1.00 16.74 N -ATOM 1183 OD1 ASN A1138 33.363 20.484 62.550 1.00 18.22 O -ATOM 1184 H ASN A1138 32.380 23.438 64.355 1.00 0.00 H -ATOM 1185 HA ASN A1138 30.975 23.535 61.714 1.00 0.00 H -ATOM 1186 HB3 ASN A1138 30.411 21.205 61.997 1.00 0.00 H -ATOM 1187 HB2 ASN A1138 31.163 21.127 63.573 1.00 0.00 H -ATOM 1188 HD22 ASN A1138 33.573 21.255 60.170 1.00 0.00 H -ATOM 1189 HD21 ASN A1138 32.019 22.047 60.172 1.00 0.00 H -ATOM 1190 N VAL A1139 29.725 24.660 64.084 1.00 15.11 N -ATOM 1191 CA VAL A1139 28.523 25.264 64.653 1.00 13.57 C -ATOM 1192 C VAL A1139 28.508 26.742 64.232 1.00 15.42 C -ATOM 1193 O VAL A1139 29.552 27.395 64.284 1.00 15.61 O -ATOM 1194 CB VAL A1139 28.529 25.164 66.207 1.00 13.51 C -ATOM 1195 CG1 VAL A1139 27.376 25.907 66.904 1.00 15.93 C -ATOM 1196 CG2 VAL A1139 28.522 23.696 66.667 1.00 15.89 C -ATOM 1197 H VAL A1139 30.573 25.201 64.183 1.00 0.00 H -ATOM 1198 HA VAL A1139 27.622 24.785 64.264 1.00 0.00 H -ATOM 1199 HB VAL A1139 29.453 25.612 66.574 1.00 0.00 H -ATOM 1200 HG11 VAL A1139 27.399 25.749 67.983 1.00 0.00 H -ATOM 1201 HG12 VAL A1139 27.422 26.984 66.746 1.00 0.00 H -ATOM 1202 HG13 VAL A1139 26.412 25.549 66.542 1.00 0.00 H -ATOM 1203 HG21 VAL A1139 28.469 23.620 67.751 1.00 0.00 H -ATOM 1204 HG22 VAL A1139 27.669 23.157 66.254 1.00 0.00 H -ATOM 1205 HG23 VAL A1139 29.429 23.180 66.358 1.00 0.00 H -ATOM 1206 N LEU A1140 27.333 27.249 63.824 1.00 16.16 N -ATOM 1207 CA LEU A1140 27.140 28.648 63.442 1.00 18.18 C -ATOM 1208 C LEU A1140 27.201 29.552 64.684 1.00 18.11 C -ATOM 1209 O LEU A1140 26.367 29.410 65.578 1.00 18.80 O -ATOM 1210 CB LEU A1140 25.801 28.807 62.683 1.00 19.81 C -ATOM 1211 CG LEU A1140 25.592 30.202 62.043 1.00 22.66 C -ATOM 1212 CD1 LEU A1140 26.579 30.465 60.885 1.00 23.58 C -ATOM 1213 CD2 LEU A1140 24.127 30.417 61.614 1.00 23.98 C -ATOM 1214 H LEU A1140 26.512 26.657 63.789 1.00 0.00 H -ATOM 1215 HA LEU A1140 27.949 28.915 62.761 1.00 0.00 H -ATOM 1216 HB3 LEU A1140 24.985 28.594 63.376 1.00 0.00 H -ATOM 1217 HB2 LEU A1140 25.731 28.047 61.904 1.00 0.00 H -ATOM 1218 HG LEU A1140 25.779 30.958 62.806 1.00 0.00 H -ATOM 1219 HD11 LEU A1140 26.098 30.915 60.016 1.00 0.00 H -ATOM 1220 HD12 LEU A1140 27.370 31.145 61.199 1.00 0.00 H -ATOM 1221 HD13 LEU A1140 27.061 29.547 60.543 1.00 0.00 H -ATOM 1222 HD21 LEU A1140 23.796 31.426 61.862 1.00 0.00 H -ATOM 1223 HD22 LEU A1140 23.991 30.280 60.542 1.00 0.00 H -ATOM 1224 HD23 LEU A1140 23.446 29.728 62.113 1.00 0.00 H -ATOM 1225 N SER A1141 28.187 30.461 64.707 1.00 18.32 N -ATOM 1226 CA SER A1141 28.359 31.452 65.769 1.00 20.64 C -ATOM 1227 C SER A1141 27.381 32.636 65.626 1.00 20.39 C -ATOM 1228 O SER A1141 26.776 32.819 64.570 1.00 21.31 O -ATOM 1229 CB SER A1141 29.841 31.892 65.805 1.00 21.29 C -ATOM 1230 OG SER A1141 30.199 32.739 64.731 1.00 33.60 O -ATOM 1231 H SER A1141 28.841 30.509 63.939 1.00 0.00 H -ATOM 1232 HA SER A1141 28.145 30.962 66.721 1.00 0.00 H -ATOM 1233 HB3 SER A1141 30.501 31.023 65.806 1.00 0.00 H -ATOM 1234 HB2 SER A1141 30.048 32.431 66.729 1.00 0.00 H -ATOM 1235 HG SER A1141 30.254 32.213 63.931 1.00 0.00 H -ATOM 1236 N LEU A1142 27.272 33.423 66.703 1.00 20.23 N -ATOM 1237 CA LEU A1142 26.576 34.705 66.748 1.00 19.12 C -ATOM 1238 C LEU A1142 27.640 35.808 66.792 1.00 18.18 C -ATOM 1239 O LEU A1142 28.498 35.779 67.677 1.00 17.42 O -ATOM 1240 CB LEU A1142 25.672 34.729 68.003 1.00 18.86 C -ATOM 1241 CG LEU A1142 24.957 36.065 68.309 1.00 16.71 C -ATOM 1242 CD1 LEU A1142 23.930 36.417 67.219 1.00 11.29 C -ATOM 1243 CD2 LEU A1142 24.309 36.038 69.704 1.00 19.43 C -ATOM 1244 H LEU A1142 27.803 33.192 67.535 1.00 0.00 H -ATOM 1245 HA LEU A1142 25.953 34.841 65.861 1.00 0.00 H -ATOM 1246 HB3 LEU A1142 26.270 34.450 68.873 1.00 0.00 H -ATOM 1247 HB2 LEU A1142 24.922 33.953 67.890 1.00 0.00 H -ATOM 1248 HG LEU A1142 25.688 36.871 68.347 1.00 0.00 H -ATOM 1249 HD11 LEU A1142 23.109 37.021 67.600 1.00 0.00 H -ATOM 1250 HD12 LEU A1142 24.399 36.996 66.428 1.00 0.00 H -ATOM 1251 HD13 LEU A1142 23.499 35.525 66.762 1.00 0.00 H -ATOM 1252 HD21 LEU A1142 23.524 36.787 69.807 1.00 0.00 H -ATOM 1253 HD22 LEU A1142 23.873 35.066 69.932 1.00 0.00 H -ATOM 1254 HD23 LEU A1142 25.051 36.254 70.472 1.00 0.00 H -ATOM 1255 N LEU A1143 27.540 36.780 65.871 1.00 18.79 N -ATOM 1256 CA LEU A1143 28.365 37.989 65.902 1.00 18.16 C -ATOM 1257 C LEU A1143 27.772 39.032 66.863 1.00 17.66 C -ATOM 1258 O LEU A1143 28.537 39.675 67.581 1.00 19.15 O -ATOM 1259 CB LEU A1143 28.555 38.580 64.488 1.00 20.43 C -ATOM 1260 CG LEU A1143 29.055 37.585 63.416 1.00 22.50 C -ATOM 1261 CD1 LEU A1143 29.199 38.283 62.051 1.00 22.32 C -ATOM 1262 CD2 LEU A1143 30.354 36.861 63.828 1.00 26.38 C -ATOM 1263 H LEU A1143 26.806 36.753 65.175 1.00 0.00 H -ATOM 1264 HA LEU A1143 29.352 37.731 66.289 1.00 0.00 H -ATOM 1265 HB3 LEU A1143 29.258 39.412 64.557 1.00 0.00 H -ATOM 1266 HB2 LEU A1143 27.615 39.015 64.152 1.00 0.00 H -ATOM 1267 HG LEU A1143 28.290 36.821 63.289 1.00 0.00 H -ATOM 1268 HD11 LEU A1143 29.932 37.801 61.405 1.00 0.00 H -ATOM 1269 HD12 LEU A1143 28.254 38.277 61.517 1.00 0.00 H -ATOM 1270 HD13 LEU A1143 29.487 39.327 62.158 1.00 0.00 H -ATOM 1271 HD21 LEU A1143 31.061 36.764 63.004 1.00 0.00 H -ATOM 1272 HD22 LEU A1143 30.879 37.383 64.628 1.00 0.00 H -ATOM 1273 HD23 LEU A1143 30.136 35.853 64.183 1.00 0.00 H -ATOM 1274 N GLY A1144 26.433 39.137 66.909 1.00 17.81 N -ATOM 1275 CA GLY A1144 25.753 39.958 67.901 1.00 17.10 C -ATOM 1276 C GLY A1144 24.305 40.238 67.492 1.00 18.91 C -ATOM 1277 O GLY A1144 23.786 39.672 66.530 1.00 16.93 O -ATOM 1278 H GLY A1144 25.855 38.594 66.281 1.00 0.00 H -ATOM 1279 HA3 GLY A1144 26.274 40.906 68.034 1.00 0.00 H -ATOM 1280 HA2 GLY A1144 25.777 39.432 68.854 1.00 0.00 H -ATOM 1281 N ILE A1145 23.661 41.131 68.258 1.00 18.58 N -ATOM 1282 CA ILE A1145 22.316 41.650 68.014 1.00 18.77 C -ATOM 1283 C ILE A1145 22.431 43.175 67.863 1.00 17.80 C -ATOM 1284 O ILE A1145 23.063 43.817 68.696 1.00 19.14 O -ATOM 1285 CB ILE A1145 21.345 41.350 69.199 1.00 19.15 C -ATOM 1286 CG1 ILE A1145 21.139 39.830 69.403 1.00 18.84 C -ATOM 1287 CG2 ILE A1145 19.964 42.044 69.083 1.00 21.63 C -ATOM 1288 CD1 ILE A1145 20.543 39.481 70.777 1.00 19.63 C -ATOM 1289 H ILE A1145 24.154 41.554 69.033 1.00 0.00 H -ATOM 1290 HA ILE A1145 21.904 41.220 67.104 1.00 0.00 H -ATOM 1291 HB ILE A1145 21.812 41.744 70.102 1.00 0.00 H -ATOM 1292 HG13 ILE A1145 22.080 39.291 69.297 1.00 0.00 H -ATOM 1293 HG12 ILE A1145 20.495 39.441 68.613 1.00 0.00 H -ATOM 1294 HG21 ILE A1145 19.305 41.763 69.905 1.00 0.00 H -ATOM 1295 HG22 ILE A1145 20.037 43.131 69.113 1.00 0.00 H -ATOM 1296 HG23 ILE A1145 19.466 41.769 68.153 1.00 0.00 H -ATOM 1297 HD11 ILE A1145 20.947 38.546 71.163 1.00 0.00 H -ATOM 1298 HD12 ILE A1145 20.767 40.250 71.513 1.00 0.00 H -ATOM 1299 HD13 ILE A1145 19.459 39.376 70.721 1.00 0.00 H -ATOM 1300 N CYS A1146 21.786 43.730 66.831 1.00 18.42 N -ATOM 1301 CA CYS A1146 21.660 45.168 66.615 1.00 20.70 C -ATOM 1302 C CYS A1146 20.179 45.544 66.775 1.00 21.03 C -ATOM 1303 O CYS A1146 19.307 44.771 66.379 1.00 20.49 O -ATOM 1304 CB CYS A1146 22.233 45.562 65.239 1.00 19.47 C -ATOM 1305 SG CYS A1146 22.294 47.362 65.002 1.00 24.13 S -ATOM 1306 H CYS A1146 21.271 43.138 66.190 1.00 0.00 H -ATOM 1307 HA CYS A1146 22.221 45.715 67.375 1.00 0.00 H -ATOM 1308 HB3 CYS A1146 21.655 45.113 64.430 1.00 0.00 H -ATOM 1309 HB2 CYS A1146 23.251 45.184 65.145 1.00 0.00 H -ATOM 1310 HG CYS A1146 23.243 47.588 65.917 1.00 0.00 H -ATOM 1311 N LEU A1147 19.918 46.718 67.362 1.00 24.09 N -ATOM 1312 CA LEU A1147 18.566 47.208 67.613 1.00 25.21 C -ATOM 1313 C LEU A1147 18.507 48.738 67.565 1.00 26.33 C -ATOM 1314 O LEU A1147 19.520 49.415 67.756 1.00 26.92 O -ATOM 1315 CB LEU A1147 17.956 46.584 68.902 1.00 27.01 C -ATOM 1316 CG LEU A1147 18.896 46.334 70.110 1.00 28.24 C -ATOM 1317 CD1 LEU A1147 19.542 47.610 70.681 1.00 33.09 C -ATOM 1318 CD2 LEU A1147 18.157 45.555 71.210 1.00 28.12 C -ATOM 1319 H LEU A1147 20.671 47.327 67.652 1.00 0.00 H -ATOM 1320 HA LEU A1147 17.939 46.887 66.777 1.00 0.00 H -ATOM 1321 HB3 LEU A1147 17.542 45.617 68.612 1.00 0.00 H -ATOM 1322 HB2 LEU A1147 17.094 47.169 69.228 1.00 0.00 H -ATOM 1323 HG LEU A1147 19.704 45.680 69.780 1.00 0.00 H -ATOM 1324 HD11 LEU A1147 20.580 47.698 70.357 1.00 0.00 H -ATOM 1325 HD12 LEU A1147 19.019 48.510 70.363 1.00 0.00 H -ATOM 1326 HD13 LEU A1147 19.543 47.614 71.771 1.00 0.00 H -ATOM 1327 HD21 LEU A1147 18.864 45.122 71.918 1.00 0.00 H -ATOM 1328 HD22 LEU A1147 17.480 46.202 71.769 1.00 0.00 H -ATOM 1329 HD23 LEU A1147 17.567 44.735 70.797 1.00 0.00 H -ATOM 1330 N ARG A1148 17.287 49.233 67.308 1.00 39.20 N -ATOM 1331 CA ARG A1148 16.907 50.643 67.291 1.00 38.03 C -ATOM 1332 C ARG A1148 16.709 51.186 68.729 1.00 38.61 C -ATOM 1333 O ARG A1148 17.278 50.653 69.682 1.00 38.19 O -ATOM 1334 CB ARG A1148 15.590 50.804 66.491 1.00 0.00 C -ATOM 1335 CG ARG A1148 15.364 50.002 65.197 1.00 0.00 C -ATOM 1336 CD ARG A1148 13.938 50.327 64.724 1.00 0.00 C -ATOM 1337 NE ARG A1148 13.386 49.448 63.691 1.00 0.00 N -ATOM 1338 CZ ARG A1148 12.239 49.713 63.036 1.00 0.00 C -ATOM 1339 NH1 ARG A1148 11.576 50.867 63.204 1.00 0.00 N -ATOM 1340 NH2 ARG A1148 11.727 48.804 62.202 1.00 0.00 N1+ -ATOM 1341 HB2 ARG A1148 14.777 50.500 67.154 1.00 0.00 H -ATOM 1342 HB3 ARG A1148 15.430 51.861 66.273 1.00 0.00 H -ATOM 1343 HG2 ARG A1148 16.089 50.355 64.462 1.00 0.00 H -ATOM 1344 HG3 ARG A1148 15.513 48.927 65.304 1.00 0.00 H -ATOM 1345 HD2 ARG A1148 13.235 50.417 65.550 1.00 0.00 H -ATOM 1346 HD3 ARG A1148 13.997 51.300 64.237 1.00 0.00 H -ATOM 1347 HE ARG A1148 13.796 48.528 63.606 1.00 0.00 H -ATOM 1348 HH12 ARG A1148 10.718 51.043 62.704 1.00 0.00 H -ATOM 1349 HH11 ARG A1148 11.915 51.577 63.852 1.00 0.00 H -ATOM 1350 HH22 ARG A1148 10.874 48.986 61.693 1.00 0.00 H -ATOM 1351 HH21 ARG A1148 12.149 47.882 62.154 1.00 0.00 H -ATOM 1352 H ARG A1148 16.527 48.585 67.163 1.00 0.00 H -ATOM 1353 HA ARG A1148 17.695 51.226 66.811 1.00 0.00 H -ATOM 1354 N SER A1149 15.835 52.198 68.863 1.00 39.83 N -ATOM 1355 CA SER A1149 15.167 52.543 70.114 1.00 39.77 C -ATOM 1356 C SER A1149 13.837 51.779 70.315 1.00 40.23 C -ATOM 1357 O SER A1149 13.485 51.546 71.470 1.00 39.92 O -ATOM 1358 CB SER A1149 14.994 54.077 70.192 1.00 0.00 C -ATOM 1359 OG SER A1149 14.294 54.621 69.089 1.00 0.00 O -ATOM 1360 HB2 SER A1149 14.471 54.354 71.108 1.00 0.00 H -ATOM 1361 HB3 SER A1149 15.972 54.556 70.239 1.00 0.00 H -ATOM 1362 HG SER A1149 13.477 54.132 68.951 1.00 0.00 H -ATOM 1363 H SER A1149 15.430 52.619 68.038 1.00 0.00 H -ATOM 1364 HA SER A1149 15.810 52.264 70.951 1.00 0.00 H -ATOM 1365 N GLU A1150 13.119 51.421 69.229 1.00 40.52 N -ATOM 1366 CA GLU A1150 11.689 51.084 69.278 1.00 40.12 C -ATOM 1367 C GLU A1150 11.291 49.637 68.909 1.00 40.07 C -ATOM 1368 O GLU A1150 10.183 49.259 69.293 1.00 39.51 O -ATOM 1369 CB GLU A1150 10.866 52.136 68.486 1.00 0.00 C -ATOM 1370 CG GLU A1150 10.919 52.119 66.936 1.00 0.00 C -ATOM 1371 CD GLU A1150 12.133 52.785 66.278 1.00 0.00 C -ATOM 1372 OE1 GLU A1150 13.129 53.059 66.978 1.00 0.00 O -ATOM 1373 OE2 GLU A1150 12.059 52.975 65.045 1.00 0.00 O1- -ATOM 1374 HB2 GLU A1150 9.820 52.023 68.775 1.00 0.00 H -ATOM 1375 HB3 GLU A1150 11.133 53.133 68.841 1.00 0.00 H -ATOM 1376 HG2 GLU A1150 10.830 51.102 66.556 1.00 0.00 H -ATOM 1377 HG3 GLU A1150 10.039 52.647 66.567 1.00 0.00 H -ATOM 1378 H GLU A1150 13.462 51.682 68.313 1.00 0.00 H -ATOM 1379 HA GLU A1150 11.353 51.190 70.312 1.00 0.00 H -ATOM 1380 N GLY A1151 12.131 48.840 68.219 1.00 39.24 N -ATOM 1381 CA GLY A1151 11.753 47.451 67.914 1.00 39.28 C -ATOM 1382 C GLY A1151 12.540 46.854 66.742 1.00 39.02 C -ATOM 1383 O GLY A1151 13.539 47.416 66.293 1.00 37.21 O -ATOM 1384 HA3 GLY A1151 10.691 47.382 67.669 1.00 0.00 H -ATOM 1385 H GLY A1151 13.035 49.169 67.914 1.00 0.00 H -ATOM 1386 HA2 GLY A1151 11.919 46.836 68.800 1.00 0.00 H -ATOM 1387 N SER A1152 12.064 45.676 66.292 0.00 26.63 N -ATOM 1388 CA SER A1152 12.565 44.806 65.218 1.00 25.74 C -ATOM 1389 C SER A1152 14.091 44.533 65.270 1.00 25.10 C -ATOM 1390 O SER A1152 14.826 45.090 64.455 1.00 26.56 O -ATOM 1391 CB SER A1152 12.021 45.256 63.836 1.00 26.23 C -ATOM 1392 OG SER A1152 12.723 46.340 63.264 0.00 26.83 O -ATOM 1393 HA SER A1152 12.068 43.853 65.391 1.00 0.00 H -ATOM 1394 HB3 SER A1152 10.962 45.511 63.907 1.00 0.00 H -ATOM 1395 HB2 SER A1152 12.085 44.423 63.134 1.00 0.00 H -ATOM 1396 HG SER A1152 13.652 46.089 63.226 1.00 0.00 H -ATOM 1397 H SER A1152 11.208 45.330 66.710 1.00 0.00 H -ATOM 1398 N PRO A1153 14.563 43.719 66.243 1.00 23.56 N -ATOM 1399 CA PRO A1153 16.000 43.435 66.392 1.00 23.40 C -ATOM 1400 C PRO A1153 16.560 42.560 65.254 1.00 22.62 C -ATOM 1401 O PRO A1153 15.863 41.694 64.722 1.00 23.71 O -ATOM 1402 CB PRO A1153 16.096 42.752 67.761 1.00 23.36 C -ATOM 1403 CG PRO A1153 14.760 42.056 67.930 1.00 23.68 C -ATOM 1404 CD PRO A1153 13.774 42.987 67.234 1.00 23.43 C -ATOM 1405 HA PRO A1153 16.556 44.374 66.424 1.00 0.00 H -ATOM 1406 HB3 PRO A1153 16.211 43.511 68.535 1.00 0.00 H -ATOM 1407 HB2 PRO A1153 16.938 42.064 67.853 1.00 0.00 H -ATOM 1408 HG3 PRO A1153 14.517 41.863 68.972 1.00 0.00 H -ATOM 1409 HG2 PRO A1153 14.784 41.100 67.407 1.00 0.00 H -ATOM 1410 HD2 PRO A1153 12.982 42.398 66.776 1.00 0.00 H -ATOM 1411 HD3 PRO A1153 13.336 43.690 67.944 1.00 0.00 H -ATOM 1412 N LEU A1154 17.813 42.860 64.898 1.00 21.47 N -ATOM 1413 CA LEU A1154 18.574 42.262 63.811 1.00 21.30 C -ATOM 1414 C LEU A1154 19.627 41.331 64.420 1.00 20.36 C -ATOM 1415 O LEU A1154 20.478 41.798 65.171 1.00 18.94 O -ATOM 1416 CB LEU A1154 19.247 43.402 63.011 1.00 23.40 C -ATOM 1417 CG LEU A1154 18.413 43.962 61.837 1.00 24.70 C -ATOM 1418 CD1 LEU A1154 16.961 44.300 62.194 1.00 27.35 C -ATOM 1419 CD2 LEU A1154 19.102 45.193 61.226 1.00 24.24 C -ATOM 1420 H LEU A1154 18.303 43.583 65.413 1.00 0.00 H -ATOM 1421 HA LEU A1154 17.922 41.692 63.149 1.00 0.00 H -ATOM 1422 HB3 LEU A1154 20.197 43.057 62.604 1.00 0.00 H -ATOM 1423 HB2 LEU A1154 19.513 44.215 63.688 1.00 0.00 H -ATOM 1424 HG LEU A1154 18.376 43.187 61.071 1.00 0.00 H -ATOM 1425 HD11 LEU A1154 16.508 44.957 61.451 1.00 0.00 H -ATOM 1426 HD12 LEU A1154 16.342 43.406 62.257 1.00 0.00 H -ATOM 1427 HD13 LEU A1154 16.925 44.818 63.150 1.00 0.00 H -ATOM 1428 HD21 LEU A1154 19.069 45.139 60.138 1.00 0.00 H -ATOM 1429 HD22 LEU A1154 18.617 46.124 61.520 1.00 0.00 H -ATOM 1430 HD23 LEU A1154 20.148 45.266 61.527 1.00 0.00 H -ATOM 1431 N VAL A1155 19.559 40.040 64.069 1.00 17.42 N -ATOM 1432 CA VAL A1155 20.501 39.008 64.495 1.00 16.69 C -ATOM 1433 C VAL A1155 21.615 38.913 63.438 1.00 16.18 C -ATOM 1434 O VAL A1155 21.346 38.515 62.305 1.00 14.69 O -ATOM 1435 CB VAL A1155 19.801 37.624 64.608 1.00 15.58 C -ATOM 1436 CG1 VAL A1155 20.757 36.494 65.043 1.00 18.21 C -ATOM 1437 CG2 VAL A1155 18.595 37.683 65.563 1.00 12.69 C -ATOM 1438 H VAL A1155 18.841 39.742 63.420 1.00 0.00 H -ATOM 1439 HA VAL A1155 20.931 39.263 65.466 1.00 0.00 H -ATOM 1440 HB VAL A1155 19.404 37.353 63.628 1.00 0.00 H -ATOM 1441 HG11 VAL A1155 20.240 35.537 65.070 1.00 0.00 H -ATOM 1442 HG12 VAL A1155 21.598 36.371 64.365 1.00 0.00 H -ATOM 1443 HG13 VAL A1155 21.161 36.685 66.037 1.00 0.00 H -ATOM 1444 HG21 VAL A1155 18.084 36.723 65.616 1.00 0.00 H -ATOM 1445 HG22 VAL A1155 18.899 37.960 66.573 1.00 0.00 H -ATOM 1446 HG23 VAL A1155 17.854 38.408 65.228 1.00 0.00 H -ATOM 1447 N VAL A1156 22.836 39.301 63.827 1.00 15.84 N -ATOM 1448 CA VAL A1156 23.990 39.373 62.937 1.00 17.02 C -ATOM 1449 C VAL A1156 24.817 38.083 63.082 1.00 20.14 C -ATOM 1450 O VAL A1156 25.256 37.747 64.181 1.00 18.79 O -ATOM 1451 CB VAL A1156 24.876 40.606 63.257 1.00 18.40 C -ATOM 1452 CG1 VAL A1156 26.040 40.777 62.264 1.00 17.91 C -ATOM 1453 CG2 VAL A1156 24.035 41.899 63.281 1.00 16.86 C -ATOM 1454 H VAL A1156 22.997 39.587 64.785 1.00 0.00 H -ATOM 1455 HA VAL A1156 23.655 39.472 61.903 1.00 0.00 H -ATOM 1456 HB VAL A1156 25.310 40.477 64.249 1.00 0.00 H -ATOM 1457 HG11 VAL A1156 26.631 41.665 62.491 1.00 0.00 H -ATOM 1458 HG12 VAL A1156 26.722 39.930 62.268 1.00 0.00 H -ATOM 1459 HG13 VAL A1156 25.660 40.883 61.249 1.00 0.00 H -ATOM 1460 HG21 VAL A1156 24.664 42.781 63.392 1.00 0.00 H -ATOM 1461 HG22 VAL A1156 23.465 42.015 62.360 1.00 0.00 H -ATOM 1462 HG23 VAL A1156 23.329 41.906 64.112 1.00 0.00 H -ATOM 1463 N LEU A1157 24.963 37.373 61.957 1.00 19.90 N -ATOM 1464 CA LEU A1157 25.531 36.033 61.834 1.00 20.48 C -ATOM 1465 C LEU A1157 26.676 36.065 60.802 1.00 21.96 C -ATOM 1466 O LEU A1157 26.653 36.922 59.919 1.00 19.28 O -ATOM 1467 CB LEU A1157 24.412 35.089 61.327 1.00 19.00 C -ATOM 1468 CG LEU A1157 23.222 34.930 62.299 1.00 20.17 C -ATOM 1469 CD1 LEU A1157 22.028 34.231 61.623 1.00 20.94 C -ATOM 1470 CD2 LEU A1157 23.630 34.244 63.617 1.00 22.35 C -ATOM 1471 H LEU A1157 24.581 37.748 61.096 1.00 0.00 H -ATOM 1472 HA LEU A1157 25.889 35.703 62.807 1.00 0.00 H -ATOM 1473 HB3 LEU A1157 24.822 34.102 61.111 1.00 0.00 H -ATOM 1474 HB2 LEU A1157 24.044 35.470 60.373 1.00 0.00 H -ATOM 1475 HG LEU A1157 22.863 35.928 62.543 1.00 0.00 H -ATOM 1476 HD11 LEU A1157 21.085 34.669 61.952 1.00 0.00 H -ATOM 1477 HD12 LEU A1157 22.061 34.326 60.538 1.00 0.00 H -ATOM 1478 HD13 LEU A1157 21.996 33.167 61.852 1.00 0.00 H -ATOM 1479 HD21 LEU A1157 22.874 33.547 63.975 1.00 0.00 H -ATOM 1480 HD22 LEU A1157 24.559 33.685 63.508 1.00 0.00 H -ATOM 1481 HD23 LEU A1157 23.783 34.983 64.403 1.00 0.00 H -ATOM 1482 N PRO A1158 27.640 35.118 60.884 1.00 23.95 N -ATOM 1483 CA PRO A1158 28.658 34.907 59.832 1.00 22.17 C -ATOM 1484 C PRO A1158 28.067 34.721 58.427 1.00 21.47 C -ATOM 1485 O PRO A1158 27.040 34.055 58.289 1.00 17.79 O -ATOM 1486 CB PRO A1158 29.391 33.630 60.276 1.00 23.18 C -ATOM 1487 CG PRO A1158 29.194 33.581 61.776 1.00 23.37 C -ATOM 1488 CD PRO A1158 27.803 34.157 61.970 1.00 24.24 C -ATOM 1489 HA PRO A1158 29.338 35.760 59.859 1.00 0.00 H -ATOM 1490 HB3 PRO A1158 30.445 33.634 59.998 1.00 0.00 H -ATOM 1491 HB2 PRO A1158 28.940 32.741 59.830 1.00 0.00 H -ATOM 1492 HG3 PRO A1158 29.928 34.229 62.258 1.00 0.00 H -ATOM 1493 HG2 PRO A1158 29.294 32.584 62.195 1.00 0.00 H -ATOM 1494 HD2 PRO A1158 27.041 33.383 61.879 1.00 0.00 H -ATOM 1495 HD3 PRO A1158 27.732 34.606 62.960 1.00 0.00 H -ATOM 1496 N TYR A1159 28.728 35.312 57.421 1.00 21.85 N -ATOM 1497 CA TYR A1159 28.388 35.104 56.017 1.00 20.64 C -ATOM 1498 C TYR A1159 28.781 33.677 55.596 1.00 20.92 C -ATOM 1499 O TYR A1159 29.888 33.234 55.902 1.00 18.50 O -ATOM 1500 CB TYR A1159 29.072 36.170 55.141 1.00 20.80 C -ATOM 1501 CG TYR A1159 28.492 36.276 53.741 1.00 23.98 C -ATOM 1502 CD1 TYR A1159 27.312 37.021 53.533 1.00 25.28 C -ATOM 1503 CD2 TYR A1159 29.112 35.632 52.650 1.00 24.04 C -ATOM 1504 CE1 TYR A1159 26.761 37.132 52.243 1.00 25.37 C -ATOM 1505 CE2 TYR A1159 28.559 35.741 51.358 1.00 21.10 C -ATOM 1506 CZ TYR A1159 27.384 36.492 51.155 1.00 23.05 C -ATOM 1507 OH TYR A1159 26.839 36.596 49.908 1.00 28.51 O -ATOM 1508 H TYR A1159 29.578 35.829 57.611 1.00 0.00 H -ATOM 1509 HA TYR A1159 27.308 35.225 55.917 1.00 0.00 H -ATOM 1510 HB3 TYR A1159 30.149 36.004 55.093 1.00 0.00 H -ATOM 1511 HB2 TYR A1159 28.948 37.150 55.604 1.00 0.00 H -ATOM 1512 HD1 TYR A1159 26.823 37.509 54.363 1.00 0.00 H -ATOM 1513 HD2 TYR A1159 30.010 35.050 52.800 1.00 0.00 H -ATOM 1514 HE1 TYR A1159 25.860 37.707 52.091 1.00 0.00 H -ATOM 1515 HE2 TYR A1159 29.040 35.247 50.528 1.00 0.00 H -ATOM 1516 HH TYR A1159 27.366 36.170 49.228 1.00 0.00 H -ATOM 1517 N MET A1160 27.846 32.993 54.929 1.00 21.64 N -ATOM 1518 CA MET A1160 27.934 31.592 54.540 1.00 22.24 C -ATOM 1519 C MET A1160 27.763 31.518 53.020 1.00 22.83 C -ATOM 1520 O MET A1160 26.644 31.316 52.550 1.00 22.55 O -ATOM 1521 CB MET A1160 26.834 30.806 55.291 1.00 25.15 C -ATOM 1522 CG MET A1160 26.973 30.796 56.827 1.00 27.18 C -ATOM 1523 SD MET A1160 28.575 30.261 57.487 1.00 26.94 S -ATOM 1524 CE MET A1160 28.504 28.529 56.996 1.00 30.63 C -ATOM 1525 H MET A1160 26.962 33.444 54.726 1.00 0.00 H -ATOM 1526 HA MET A1160 28.908 31.170 54.787 1.00 0.00 H -ATOM 1527 HB3 MET A1160 26.791 29.787 54.909 1.00 0.00 H -ATOM 1528 HB2 MET A1160 25.863 31.241 55.056 1.00 0.00 H -ATOM 1529 HG3 MET A1160 26.198 30.163 57.259 1.00 0.00 H -ATOM 1530 HG2 MET A1160 26.783 31.794 57.212 1.00 0.00 H -ATOM 1531 HE1 MET A1160 29.495 28.080 57.023 1.00 0.00 H -ATOM 1532 HE2 MET A1160 27.836 27.978 57.651 1.00 0.00 H -ATOM 1533 HE3 MET A1160 28.117 28.441 55.990 1.00 0.00 H -ATOM 1534 N LYS A1161 28.876 31.733 52.292 1.00 23.90 N -ATOM 1535 CA LYS A1161 28.953 31.919 50.837 1.00 24.06 C -ATOM 1536 C LYS A1161 28.172 30.891 49.995 1.00 21.26 C -ATOM 1537 O LYS A1161 27.515 31.286 49.033 1.00 18.43 O -ATOM 1538 CB LYS A1161 30.443 31.952 50.411 1.00 25.78 C -ATOM 1539 CG LYS A1161 30.686 32.297 48.925 1.00 29.32 C -ATOM 1540 CD LYS A1161 32.080 31.903 48.422 1.00 31.23 C -ATOM 1541 CE LYS A1161 32.210 32.110 46.905 1.00 34.99 C -ATOM 1542 NZ LYS A1161 33.461 31.539 46.383 1.00 34.82 N1+ -ATOM 1543 H LYS A1161 29.747 31.886 52.785 1.00 0.00 H -ATOM 1544 HA LYS A1161 28.518 32.897 50.631 1.00 0.00 H -ATOM 1545 HB3 LYS A1161 30.885 30.979 50.635 1.00 0.00 H -ATOM 1546 HB2 LYS A1161 30.987 32.674 51.021 1.00 0.00 H -ATOM 1547 HG3 LYS A1161 30.532 33.367 48.778 1.00 0.00 H -ATOM 1548 HG2 LYS A1161 29.960 31.805 48.281 1.00 0.00 H -ATOM 1549 HD3 LYS A1161 32.273 30.859 48.669 1.00 0.00 H -ATOM 1550 HD2 LYS A1161 32.838 32.489 48.944 1.00 0.00 H -ATOM 1551 HE3 LYS A1161 32.166 33.171 46.660 1.00 0.00 H -ATOM 1552 HE2 LYS A1161 31.382 31.623 46.387 1.00 0.00 H -ATOM 1553 HZ1 LYS A1161 33.499 30.549 46.591 1.00 0.00 H -ATOM 1554 HZ2 LYS A1161 33.505 31.673 45.383 1.00 0.00 H -ATOM 1555 HZ3 LYS A1161 34.251 31.991 46.819 1.00 0.00 H -ATOM 1556 N HIS A1162 28.270 29.605 50.364 1.00 22.47 N -ATOM 1557 CA HIS A1162 27.732 28.484 49.594 1.00 22.61 C -ATOM 1558 C HIS A1162 26.321 28.036 50.009 1.00 24.39 C -ATOM 1559 O HIS A1162 25.881 26.990 49.535 1.00 22.52 O -ATOM 1560 CB HIS A1162 28.763 27.340 49.602 1.00 23.50 C -ATOM 1561 CG HIS A1162 29.968 27.654 48.757 1.00 26.10 C -ATOM 1562 CD2 HIS A1162 30.096 27.894 47.406 1.00 25.01 C -ATOM 1563 ND1 HIS A1162 31.241 27.769 49.279 1.00 30.19 N -ATOM 1564 CE1 HIS A1162 32.053 28.077 48.267 1.00 28.17 C -ATOM 1565 NE2 HIS A1162 31.429 28.177 47.100 1.00 29.12 N -ATOM 1566 H HIS A1162 28.789 29.363 51.198 1.00 0.00 H -ATOM 1567 HA HIS A1162 27.612 28.790 48.553 1.00 0.00 H -ATOM 1568 HB3 HIS A1162 28.339 26.410 49.225 1.00 0.00 H -ATOM 1569 HB2 HIS A1162 29.092 27.137 50.620 1.00 0.00 H -ATOM 1570 HD2 HIS A1162 29.335 27.899 46.640 1.00 0.00 H -ATOM 1571 HD1 HIS A1162 31.507 27.651 50.250 1.00 0.00 H -ATOM 1572 HE1 HIS A1162 33.114 28.215 48.393 1.00 0.00 H -ATOM 1573 N GLY A1163 25.616 28.839 50.830 1.00 21.82 N -ATOM 1574 CA GLY A1163 24.222 28.613 51.224 1.00 20.90 C -ATOM 1575 C GLY A1163 24.063 27.341 52.066 1.00 20.27 C -ATOM 1576 O GLY A1163 25.011 26.907 52.721 1.00 18.03 O -ATOM 1577 H GLY A1163 26.058 29.674 51.191 1.00 0.00 H -ATOM 1578 HA3 GLY A1163 23.593 28.548 50.336 1.00 0.00 H -ATOM 1579 HA2 GLY A1163 23.877 29.471 51.801 1.00 0.00 H -ATOM 1580 N ASP A1164 22.849 26.765 52.065 1.00 21.58 N -ATOM 1581 CA ASP A1164 22.518 25.551 52.817 1.00 20.56 C -ATOM 1582 C ASP A1164 23.110 24.291 52.156 1.00 23.01 C -ATOM 1583 O ASP A1164 23.324 24.269 50.943 1.00 20.13 O -ATOM 1584 CB ASP A1164 21.002 25.348 53.051 1.00 20.76 C -ATOM 1585 CG ASP A1164 20.176 25.257 51.771 1.00 22.91 C -ATOM 1586 OD1 ASP A1164 20.204 26.239 50.998 1.00 22.51 O -ATOM 1587 OD2 ASP A1164 19.523 24.206 51.592 1.00 27.24 O1- -ATOM 1588 H ASP A1164 22.097 27.146 51.505 1.00 0.00 H -ATOM 1589 HA ASP A1164 22.973 25.673 53.793 1.00 0.00 H -ATOM 1590 HB3 ASP A1164 20.597 26.155 53.662 1.00 0.00 H -ATOM 1591 HB2 ASP A1164 20.835 24.447 53.643 1.00 0.00 H -ATOM 1592 N LEU A1165 23.312 23.250 52.978 1.00 21.79 N -ATOM 1593 CA LEU A1165 23.833 21.944 52.586 1.00 22.41 C -ATOM 1594 C LEU A1165 22.920 21.179 51.613 1.00 24.84 C -ATOM 1595 O LEU A1165 23.466 20.525 50.727 1.00 23.31 O -ATOM 1596 CB LEU A1165 24.209 21.139 53.858 1.00 23.29 C -ATOM 1597 CG LEU A1165 24.713 19.687 53.670 1.00 22.54 C -ATOM 1598 CD1 LEU A1165 26.028 19.617 52.872 1.00 23.96 C -ATOM 1599 CD2 LEU A1165 24.841 18.953 55.022 1.00 20.56 C -ATOM 1600 H LEU A1165 23.100 23.363 53.962 1.00 0.00 H -ATOM 1601 HA LEU A1165 24.749 22.146 52.034 1.00 0.00 H -ATOM 1602 HB3 LEU A1165 23.339 21.098 54.506 1.00 0.00 H -ATOM 1603 HB2 LEU A1165 24.954 21.698 54.424 1.00 0.00 H -ATOM 1604 HG LEU A1165 23.962 19.139 53.101 1.00 0.00 H -ATOM 1605 HD11 LEU A1165 26.216 18.600 52.531 1.00 0.00 H -ATOM 1606 HD12 LEU A1165 26.007 20.245 51.983 1.00 0.00 H -ATOM 1607 HD13 LEU A1165 26.880 19.929 53.477 1.00 0.00 H -ATOM 1608 HD21 LEU A1165 25.835 18.530 55.167 1.00 0.00 H -ATOM 1609 HD22 LEU A1165 24.653 19.609 55.870 1.00 0.00 H -ATOM 1610 HD23 LEU A1165 24.129 18.130 55.087 1.00 0.00 H -ATOM 1611 N ARG A1166 21.582 21.284 51.751 1.00 20.88 N -ATOM 1612 CA ARG A1166 20.642 20.595 50.860 1.00 21.85 C -ATOM 1613 C ARG A1166 20.684 21.141 49.420 1.00 22.99 C -ATOM 1614 O ARG A1166 20.821 20.341 48.498 1.00 20.00 O -ATOM 1615 CB ARG A1166 19.204 20.576 51.419 1.00 22.39 C -ATOM 1616 CG ARG A1166 18.281 19.614 50.643 1.00 25.34 C -ATOM 1617 CD ARG A1166 16.787 19.884 50.815 1.00 23.87 C -ATOM 1618 NE ARG A1166 16.001 18.880 50.086 1.00 27.30 N -ATOM 1619 CZ ARG A1166 14.830 19.065 49.456 1.00 26.85 C -ATOM 1620 NH1 ARG A1166 14.210 20.253 49.450 1.00 25.93 N -ATOM 1621 NH2 ARG A1166 14.269 18.032 48.817 1.00 26.33 N1+ -ATOM 1622 H ARG A1166 21.188 21.849 52.492 1.00 0.00 H -ATOM 1623 HA ARG A1166 20.964 19.552 50.819 1.00 0.00 H -ATOM 1624 HB3 ARG A1166 18.797 21.586 51.401 1.00 0.00 H -ATOM 1625 HB2 ARG A1166 19.205 20.269 52.460 1.00 0.00 H -ATOM 1626 HG3 ARG A1166 18.540 18.565 50.793 1.00 0.00 H -ATOM 1627 HG2 ARG A1166 18.451 19.798 49.586 1.00 0.00 H -ATOM 1628 HD3 ARG A1166 16.595 20.815 50.286 1.00 0.00 H -ATOM 1629 HD2 ARG A1166 16.480 20.038 51.849 1.00 0.00 H -ATOM 1630 HE ARG A1166 16.348 17.930 50.153 1.00 0.00 H -ATOM 1631 HH12 ARG A1166 13.317 20.368 48.990 1.00 0.00 H -ATOM 1632 HH11 ARG A1166 14.599 21.030 49.968 1.00 0.00 H -ATOM 1633 HH22 ARG A1166 13.374 18.140 48.359 1.00 0.00 H -ATOM 1634 HH21 ARG A1166 14.759 17.148 48.764 1.00 0.00 H -ATOM 1635 N ASN A1167 20.591 22.471 49.239 1.00 21.27 N -ATOM 1636 CA ASN A1167 20.710 23.101 47.915 1.00 20.86 C -ATOM 1637 C ASN A1167 22.121 22.966 47.317 1.00 21.27 C -ATOM 1638 O ASN A1167 22.226 22.920 46.091 1.00 20.08 O -ATOM 1639 CB ASN A1167 20.282 24.584 47.975 1.00 23.20 C -ATOM 1640 CG ASN A1167 18.767 24.800 48.076 1.00 26.33 C -ATOM 1641 ND2 ASN A1167 18.340 25.762 48.894 1.00 23.25 N -ATOM 1642 OD1 ASN A1167 17.986 24.133 47.402 1.00 29.02 O -ATOM 1643 H ASN A1167 20.454 23.087 50.032 1.00 0.00 H -ATOM 1644 HA ASN A1167 20.009 22.562 47.276 1.00 0.00 H -ATOM 1645 HB3 ASN A1167 20.580 25.086 47.053 1.00 0.00 H -ATOM 1646 HB2 ASN A1167 20.809 25.097 48.777 1.00 0.00 H -ATOM 1647 HD22 ASN A1167 17.357 25.977 48.975 1.00 0.00 H -ATOM 1648 HD21 ASN A1167 19.000 26.236 49.503 1.00 0.00 H -ATOM 1649 N PHE A1168 23.162 22.862 48.165 1.00 19.74 N -ATOM 1650 CA PHE A1168 24.541 22.643 47.730 1.00 20.59 C -ATOM 1651 C PHE A1168 24.716 21.291 47.020 1.00 23.10 C -ATOM 1652 O PHE A1168 25.255 21.276 45.917 1.00 20.98 O -ATOM 1653 CB PHE A1168 25.528 22.828 48.905 1.00 22.93 C -ATOM 1654 CG PHE A1168 26.996 22.735 48.520 1.00 19.93 C -ATOM 1655 CD1 PHE A1168 27.639 23.865 47.974 1.00 23.30 C -ATOM 1656 CD2 PHE A1168 27.670 21.493 48.513 1.00 19.06 C -ATOM 1657 CE1 PHE A1168 28.938 23.763 47.495 1.00 27.19 C -ATOM 1658 CE2 PHE A1168 28.964 21.410 48.016 1.00 27.41 C -ATOM 1659 CZ PHE A1168 29.597 22.541 47.516 1.00 27.29 C -ATOM 1660 H PHE A1168 23.005 22.917 49.163 1.00 0.00 H -ATOM 1661 HA PHE A1168 24.765 23.424 47.000 1.00 0.00 H -ATOM 1662 HB3 PHE A1168 25.325 22.107 49.695 1.00 0.00 H -ATOM 1663 HB2 PHE A1168 25.375 23.813 49.347 1.00 0.00 H -ATOM 1664 HD1 PHE A1168 27.120 24.810 47.918 1.00 0.00 H -ATOM 1665 HD2 PHE A1168 27.177 20.603 48.877 1.00 0.00 H -ATOM 1666 HE1 PHE A1168 29.424 24.635 47.085 1.00 0.00 H -ATOM 1667 HE2 PHE A1168 29.475 20.458 48.001 1.00 0.00 H -ATOM 1668 HZ PHE A1168 30.601 22.464 47.125 1.00 0.00 H -ATOM 1669 N ILE A1169 24.227 20.201 47.640 1.00 23.13 N -ATOM 1670 CA ILE A1169 24.309 18.839 47.102 1.00 22.61 C -ATOM 1671 C ILE A1169 23.300 18.549 45.968 1.00 22.48 C -ATOM 1672 O ILE A1169 23.568 17.658 45.165 1.00 18.83 O -ATOM 1673 CB ILE A1169 24.161 17.759 48.214 1.00 25.99 C -ATOM 1674 CG1 ILE A1169 22.777 17.757 48.910 1.00 16.88 C -ATOM 1675 CG2 ILE A1169 25.325 17.880 49.221 1.00 19.20 C -ATOM 1676 CD1 ILE A1169 22.640 16.773 50.075 1.00 20.24 C -ATOM 1677 H ILE A1169 23.789 20.298 48.547 1.00 0.00 H -ATOM 1678 HA ILE A1169 25.303 18.717 46.668 1.00 0.00 H -ATOM 1679 HB ILE A1169 24.271 16.783 47.738 1.00 0.00 H -ATOM 1680 HG13 ILE A1169 21.982 17.564 48.191 1.00 0.00 H -ATOM 1681 HG12 ILE A1169 22.581 18.748 49.297 1.00 0.00 H -ATOM 1682 HG21 ILE A1169 25.338 17.051 49.928 1.00 0.00 H -ATOM 1683 HG22 ILE A1169 26.287 17.874 48.709 1.00 0.00 H -ATOM 1684 HG23 ILE A1169 25.269 18.801 49.800 1.00 0.00 H -ATOM 1685 HD11 ILE A1169 21.593 16.588 50.313 1.00 0.00 H -ATOM 1686 HD12 ILE A1169 23.101 15.817 49.834 1.00 0.00 H -ATOM 1687 HD13 ILE A1169 23.113 17.163 50.976 1.00 0.00 H -ATOM 1688 N ARG A1170 22.196 19.315 45.885 1.00 21.00 N -ATOM 1689 CA ARG A1170 21.202 19.233 44.807 1.00 22.26 C -ATOM 1690 C ARG A1170 21.651 19.894 43.491 1.00 21.23 C -ATOM 1691 O ARG A1170 21.060 19.581 42.457 1.00 18.85 O -ATOM 1692 CB ARG A1170 19.882 19.869 45.282 1.00 20.85 C -ATOM 1693 CG ARG A1170 19.086 18.965 46.234 1.00 24.42 C -ATOM 1694 CD ARG A1170 17.838 19.645 46.813 1.00 24.75 C -ATOM 1695 NE ARG A1170 16.850 19.953 45.773 1.00 27.77 N -ATOM 1696 CZ ARG A1170 16.001 19.081 45.205 1.00 31.88 C -ATOM 1697 NH1 ARG A1170 15.930 17.806 45.608 1.00 35.96 N -ATOM 1698 NH2 ARG A1170 15.210 19.497 44.210 1.00 29.95 N1+ -ATOM 1699 H ARG A1170 22.028 20.019 46.592 1.00 0.00 H -ATOM 1700 HA ARG A1170 21.018 18.178 44.594 1.00 0.00 H -ATOM 1701 HB3 ARG A1170 19.241 20.093 44.427 1.00 0.00 H -ATOM 1702 HB2 ARG A1170 20.094 20.829 45.752 1.00 0.00 H -ATOM 1703 HG3 ARG A1170 19.707 18.578 47.039 1.00 0.00 H -ATOM 1704 HG2 ARG A1170 18.778 18.092 45.657 1.00 0.00 H -ATOM 1705 HD3 ARG A1170 18.137 20.618 47.206 1.00 0.00 H -ATOM 1706 HD2 ARG A1170 17.411 19.095 47.650 1.00 0.00 H -ATOM 1707 HE ARG A1170 16.905 20.893 45.394 1.00 0.00 H -ATOM 1708 HH12 ARG A1170 15.304 17.151 45.150 1.00 0.00 H -ATOM 1709 HH11 ARG A1170 16.499 17.481 46.380 1.00 0.00 H -ATOM 1710 HH22 ARG A1170 14.566 18.856 43.767 1.00 0.00 H -ATOM 1711 HH21 ARG A1170 15.253 20.455 43.890 1.00 0.00 H -ATOM 1712 N ASN A1171 22.656 20.788 43.537 1.00 18.60 N -ATOM 1713 CA ASN A1171 23.193 21.490 42.369 1.00 20.15 C -ATOM 1714 C ASN A1171 24.009 20.520 41.494 1.00 17.58 C -ATOM 1715 O ASN A1171 25.148 20.212 41.837 1.00 19.25 O -ATOM 1716 CB ASN A1171 24.008 22.713 42.863 1.00 18.08 C -ATOM 1717 CG ASN A1171 24.630 23.589 41.765 1.00 21.80 C -ATOM 1718 ND2 ASN A1171 23.987 23.706 40.599 1.00 17.56 N -ATOM 1719 OD1 ASN A1171 25.687 24.176 41.982 1.00 33.46 O -ATOM 1720 H ASN A1171 23.094 20.997 44.424 1.00 0.00 H -ATOM 1721 HA ASN A1171 22.338 21.859 41.799 1.00 0.00 H -ATOM 1722 HB3 ASN A1171 24.808 22.383 43.527 1.00 0.00 H -ATOM 1723 HB2 ASN A1171 23.367 23.358 43.465 1.00 0.00 H -ATOM 1724 HD22 ASN A1171 24.373 24.285 39.866 1.00 0.00 H -ATOM 1725 HD21 ASN A1171 23.104 23.241 40.442 1.00 0.00 H -ATOM 1726 N GLU A1172 23.401 20.059 40.388 1.00 19.06 N -ATOM 1727 CA GLU A1172 23.953 19.038 39.490 1.00 20.44 C -ATOM 1728 C GLU A1172 25.141 19.512 38.626 1.00 19.48 C -ATOM 1729 O GLU A1172 25.834 18.660 38.072 1.00 16.45 O -ATOM 1730 CB GLU A1172 22.807 18.438 38.650 1.00 20.32 C -ATOM 1731 CG GLU A1172 22.308 19.314 37.478 1.00 24.81 C -ATOM 1732 CD GLU A1172 21.082 18.745 36.756 1.00 24.06 C -ATOM 1733 OE1 GLU A1172 20.634 19.423 35.808 1.00 28.79 O -ATOM 1734 OE2 GLU A1172 20.599 17.664 37.162 1.00 26.65 O1- -ATOM 1735 H GLU A1172 22.460 20.366 40.175 1.00 0.00 H -ATOM 1736 HA GLU A1172 24.333 18.238 40.127 1.00 0.00 H -ATOM 1737 HB3 GLU A1172 21.975 18.208 39.317 1.00 0.00 H -ATOM 1738 HB2 GLU A1172 23.134 17.475 38.255 1.00 0.00 H -ATOM 1739 HG3 GLU A1172 23.096 19.436 36.734 1.00 0.00 H -ATOM 1740 HG2 GLU A1172 22.063 20.315 37.832 1.00 0.00 H -ATOM 1741 N THR A1173 25.380 20.835 38.553 1.00 16.02 N -ATOM 1742 CA THR A1173 26.564 21.448 37.935 1.00 17.91 C -ATOM 1743 C THR A1173 27.878 21.056 38.648 1.00 15.24 C -ATOM 1744 O THR A1173 28.915 20.957 37.993 1.00 16.94 O -ATOM 1745 CB THR A1173 26.449 22.997 37.955 1.00 17.95 C -ATOM 1746 CG2 THR A1173 27.640 23.775 37.363 1.00 23.72 C -ATOM 1747 OG1 THR A1173 25.290 23.378 37.240 1.00 26.54 O -ATOM 1748 H THR A1173 24.745 21.475 39.007 1.00 0.00 H -ATOM 1749 HA THR A1173 26.623 21.103 36.901 1.00 0.00 H -ATOM 1750 HB THR A1173 26.310 23.331 38.984 1.00 0.00 H -ATOM 1751 HG21 THR A1173 27.414 24.841 37.301 1.00 0.00 H -ATOM 1752 HG22 THR A1173 28.536 23.681 37.974 1.00 0.00 H -ATOM 1753 HG23 THR A1173 27.880 23.429 36.357 1.00 0.00 H -ATOM 1754 HG1 THR A1173 25.424 23.183 36.309 1.00 0.00 H -ATOM 1755 N HIS A1174 27.786 20.798 39.961 1.00 15.67 N -ATOM 1756 CA HIS A1174 28.837 20.217 40.785 1.00 17.44 C -ATOM 1757 C HIS A1174 28.506 18.737 41.040 1.00 19.13 C -ATOM 1758 O HIS A1174 27.332 18.387 41.162 1.00 20.21 O -ATOM 1759 CB HIS A1174 28.908 21.035 42.092 1.00 20.75 C -ATOM 1760 CG HIS A1174 29.963 20.596 43.076 1.00 19.59 C -ATOM 1761 CD2 HIS A1174 29.872 20.204 44.393 1.00 26.16 C -ATOM 1762 ND1 HIS A1174 31.307 20.512 42.754 1.00 23.66 N -ATOM 1763 CE1 HIS A1174 31.946 20.079 43.843 1.00 25.28 C -ATOM 1764 NE2 HIS A1174 31.138 19.869 44.875 1.00 22.74 N -ATOM 1765 H HIS A1174 26.885 20.881 40.411 1.00 0.00 H -ATOM 1766 HA HIS A1174 29.800 20.277 40.275 1.00 0.00 H -ATOM 1767 HB3 HIS A1174 27.942 21.019 42.598 1.00 0.00 H -ATOM 1768 HB2 HIS A1174 29.101 22.082 41.856 1.00 0.00 H -ATOM 1769 HD2 HIS A1174 28.999 20.141 45.025 1.00 0.00 H -ATOM 1770 HD1 HIS A1174 31.729 20.750 41.867 1.00 0.00 H -ATOM 1771 HE1 HIS A1174 33.014 19.917 43.884 1.00 0.00 H -ATOM 1772 N ASN A1175 29.547 17.899 41.143 1.00 17.45 N -ATOM 1773 CA ASN A1175 29.418 16.495 41.525 1.00 17.11 C -ATOM 1774 C ASN A1175 30.320 16.276 42.755 1.00 17.00 C -ATOM 1775 O ASN A1175 31.522 16.070 42.582 1.00 14.46 O -ATOM 1776 CB ASN A1175 29.813 15.569 40.341 1.00 17.09 C -ATOM 1777 CG ASN A1175 29.163 14.174 40.386 1.00 19.60 C -ATOM 1778 ND2 ASN A1175 29.223 13.476 41.524 1.00 12.51 N -ATOM 1779 OD1 ASN A1175 28.613 13.718 39.388 1.00 23.98 O -ATOM 1780 H ASN A1175 30.489 18.250 41.044 1.00 0.00 H -ATOM 1781 HA ASN A1175 28.403 16.224 41.813 1.00 0.00 H -ATOM 1782 HB3 ASN A1175 30.891 15.484 40.205 1.00 0.00 H -ATOM 1783 HB2 ASN A1175 29.446 16.027 39.421 1.00 0.00 H -ATOM 1784 HD22 ASN A1175 28.801 12.559 41.572 1.00 0.00 H -ATOM 1785 HD21 ASN A1175 29.688 13.840 42.344 1.00 0.00 H -ATOM 1786 N PRO A1176 29.733 16.291 43.976 1.00 17.70 N -ATOM 1787 CA PRO A1176 30.397 15.761 45.177 1.00 19.10 C -ATOM 1788 C PRO A1176 30.703 14.264 45.018 1.00 20.47 C -ATOM 1789 O PRO A1176 29.831 13.518 44.567 1.00 22.12 O -ATOM 1790 CB PRO A1176 29.371 15.991 46.309 1.00 19.01 C -ATOM 1791 CG PRO A1176 28.389 17.014 45.772 1.00 21.35 C -ATOM 1792 CD PRO A1176 28.369 16.709 44.283 1.00 18.48 C -ATOM 1793 HA PRO A1176 31.302 16.342 45.359 1.00 0.00 H -ATOM 1794 HB3 PRO A1176 29.836 16.321 47.239 1.00 0.00 H -ATOM 1795 HB2 PRO A1176 28.822 15.076 46.533 1.00 0.00 H -ATOM 1796 HG3 PRO A1176 28.789 18.014 45.937 1.00 0.00 H -ATOM 1797 HG2 PRO A1176 27.405 16.966 46.239 1.00 0.00 H -ATOM 1798 HD2 PRO A1176 27.687 15.885 44.070 1.00 0.00 H -ATOM 1799 HD3 PRO A1176 28.061 17.576 43.706 1.00 0.00 H -ATOM 1800 N THR A1177 31.915 13.850 45.411 1.00 18.88 N -ATOM 1801 CA THR A1177 32.234 12.432 45.590 1.00 19.65 C -ATOM 1802 C THR A1177 31.476 11.861 46.812 1.00 19.74 C -ATOM 1803 O THR A1177 31.001 12.626 47.655 1.00 19.66 O -ATOM 1804 CB THR A1177 33.763 12.200 45.774 1.00 18.97 C -ATOM 1805 CG2 THR A1177 34.629 12.866 44.695 1.00 20.59 C -ATOM 1806 OG1 THR A1177 34.254 12.554 47.051 1.00 17.94 O -ATOM 1807 H THR A1177 32.586 14.517 45.772 1.00 0.00 H -ATOM 1808 HA THR A1177 31.909 11.889 44.701 1.00 0.00 H -ATOM 1809 HB THR A1177 33.940 11.130 45.686 1.00 0.00 H -ATOM 1810 HG21 THR A1177 35.679 12.596 44.816 1.00 0.00 H -ATOM 1811 HG22 THR A1177 34.321 12.553 43.698 1.00 0.00 H -ATOM 1812 HG23 THR A1177 34.565 13.954 44.739 1.00 0.00 H -ATOM 1813 HG1 THR A1177 34.405 13.505 47.080 1.00 0.00 H -ATOM 1814 N VAL A1178 31.386 10.524 46.901 1.00 21.44 N -ATOM 1815 CA VAL A1178 30.829 9.827 48.067 1.00 22.10 C -ATOM 1816 C VAL A1178 31.603 10.145 49.367 1.00 21.72 C -ATOM 1817 O VAL A1178 30.967 10.292 50.410 1.00 19.22 O -ATOM 1818 CB VAL A1178 30.753 8.289 47.830 1.00 23.88 C -ATOM 1819 CG1 VAL A1178 30.499 7.429 49.087 1.00 25.33 C -ATOM 1820 CG2 VAL A1178 29.690 7.957 46.767 1.00 28.39 C -ATOM 1821 H VAL A1178 31.773 9.942 46.170 1.00 0.00 H -ATOM 1822 HA VAL A1178 29.810 10.197 48.207 1.00 0.00 H -ATOM 1823 HB VAL A1178 31.713 7.964 47.424 1.00 0.00 H -ATOM 1824 HG11 VAL A1178 30.319 6.387 48.823 1.00 0.00 H -ATOM 1825 HG12 VAL A1178 31.354 7.439 49.763 1.00 0.00 H -ATOM 1826 HG13 VAL A1178 29.633 7.777 49.642 1.00 0.00 H -ATOM 1827 HG21 VAL A1178 29.651 6.886 46.567 1.00 0.00 H -ATOM 1828 HG22 VAL A1178 28.698 8.267 47.096 1.00 0.00 H -ATOM 1829 HG23 VAL A1178 29.897 8.457 45.821 1.00 0.00 H -ATOM 1830 N LYS A1179 32.933 10.338 49.265 1.00 22.38 N -ATOM 1831 CA LYS A1179 33.788 10.827 50.348 1.00 23.63 C -ATOM 1832 C LYS A1179 33.396 12.240 50.822 1.00 21.72 C -ATOM 1833 O LYS A1179 33.354 12.454 52.030 1.00 20.05 O -ATOM 1834 CB LYS A1179 35.270 10.786 49.918 1.00 23.98 C -ATOM 1835 CG LYS A1179 36.258 10.946 51.089 1.00 27.59 C -ATOM 1836 CD LYS A1179 37.722 10.951 50.627 1.00 28.54 C -ATOM 1837 CE LYS A1179 38.749 10.979 51.767 1.00 32.51 C -ATOM 1838 NZ LYS A1179 38.816 9.697 52.485 1.00 32.48 N1+ -ATOM 1839 H LYS A1179 33.383 10.207 48.369 1.00 0.00 H -ATOM 1840 HA LYS A1179 33.659 10.145 51.191 1.00 0.00 H -ATOM 1841 HB3 LYS A1179 35.464 11.552 49.167 1.00 0.00 H -ATOM 1842 HB2 LYS A1179 35.478 9.841 49.423 1.00 0.00 H -ATOM 1843 HG3 LYS A1179 36.092 10.153 51.817 1.00 0.00 H -ATOM 1844 HG2 LYS A1179 36.065 11.883 51.607 1.00 0.00 H -ATOM 1845 HD3 LYS A1179 37.881 11.834 50.009 1.00 0.00 H -ATOM 1846 HD2 LYS A1179 37.907 10.093 49.982 1.00 0.00 H -ATOM 1847 HE3 LYS A1179 38.528 11.783 52.468 1.00 0.00 H -ATOM 1848 HE2 LYS A1179 39.739 11.178 51.357 1.00 0.00 H -ATOM 1849 HZ1 LYS A1179 37.922 9.489 52.911 1.00 0.00 H -ATOM 1850 HZ2 LYS A1179 39.047 8.956 51.833 1.00 0.00 H -ATOM 1851 HZ3 LYS A1179 39.525 9.750 53.207 1.00 0.00 H -ATOM 1852 N ASP A1180 33.088 13.158 49.884 1.00 21.53 N -ATOM 1853 CA ASP A1180 32.622 14.524 50.175 1.00 22.01 C -ATOM 1854 C ASP A1180 31.294 14.551 50.943 1.00 22.19 C -ATOM 1855 O ASP A1180 31.190 15.307 51.906 1.00 25.26 O -ATOM 1856 CB ASP A1180 32.489 15.455 48.942 1.00 23.84 C -ATOM 1857 CG ASP A1180 33.706 15.553 48.021 1.00 26.09 C -ATOM 1858 OD1 ASP A1180 34.822 15.205 48.464 1.00 25.44 O -ATOM 1859 OD2 ASP A1180 33.500 16.023 46.880 1.00 28.99 O1- -ATOM 1860 H ASP A1180 33.159 12.911 48.906 1.00 0.00 H -ATOM 1861 HA ASP A1180 33.375 14.967 50.831 1.00 0.00 H -ATOM 1862 HB3 ASP A1180 32.251 16.464 49.282 1.00 0.00 H -ATOM 1863 HB2 ASP A1180 31.652 15.109 48.335 1.00 0.00 H -ATOM 1864 N LEU A1181 30.323 13.726 50.514 1.00 20.23 N -ATOM 1865 CA LEU A1181 28.991 13.612 51.116 1.00 21.61 C -ATOM 1866 C LEU A1181 29.033 13.056 52.547 1.00 20.29 C -ATOM 1867 O LEU A1181 28.368 13.611 53.421 1.00 18.80 O -ATOM 1868 CB LEU A1181 28.083 12.742 50.221 1.00 22.38 C -ATOM 1869 CG LEU A1181 27.754 13.374 48.852 1.00 21.44 C -ATOM 1870 CD1 LEU A1181 27.120 12.333 47.905 1.00 18.20 C -ATOM 1871 CD2 LEU A1181 26.902 14.657 48.994 1.00 19.82 C -ATOM 1872 H LEU A1181 30.498 13.144 49.706 1.00 0.00 H -ATOM 1873 HA LEU A1181 28.570 14.615 51.180 1.00 0.00 H -ATOM 1874 HB3 LEU A1181 27.147 12.520 50.736 1.00 0.00 H -ATOM 1875 HB2 LEU A1181 28.570 11.777 50.065 1.00 0.00 H -ATOM 1876 HG LEU A1181 28.694 13.670 48.390 1.00 0.00 H -ATOM 1877 HD11 LEU A1181 26.190 12.676 47.456 1.00 0.00 H -ATOM 1878 HD12 LEU A1181 27.802 12.094 47.088 1.00 0.00 H -ATOM 1879 HD13 LEU A1181 26.893 11.398 48.418 1.00 0.00 H -ATOM 1880 HD21 LEU A1181 26.029 14.665 48.344 1.00 0.00 H -ATOM 1881 HD22 LEU A1181 26.532 14.789 50.010 1.00 0.00 H -ATOM 1882 HD23 LEU A1181 27.492 15.540 48.747 1.00 0.00 H -ATOM 1883 N ILE A1182 29.850 12.013 52.770 1.00 21.01 N -ATOM 1884 CA ILE A1182 30.108 11.438 54.093 1.00 21.32 C -ATOM 1885 C ILE A1182 30.936 12.396 54.980 1.00 22.08 C -ATOM 1886 O ILE A1182 30.721 12.422 56.190 1.00 24.64 O -ATOM 1887 CB ILE A1182 30.825 10.056 53.986 1.00 19.04 C -ATOM 1888 CG1 ILE A1182 29.946 9.041 53.218 1.00 21.64 C -ATOM 1889 CG2 ILE A1182 31.219 9.433 55.346 1.00 24.61 C -ATOM 1890 CD1 ILE A1182 30.679 7.764 52.788 1.00 23.90 C -ATOM 1891 H ILE A1182 30.359 11.604 51.998 1.00 0.00 H -ATOM 1892 HA ILE A1182 29.145 11.283 54.585 1.00 0.00 H -ATOM 1893 HB ILE A1182 31.741 10.206 53.412 1.00 0.00 H -ATOM 1894 HG13 ILE A1182 29.503 9.490 52.331 1.00 0.00 H -ATOM 1895 HG12 ILE A1182 29.097 8.768 53.842 1.00 0.00 H -ATOM 1896 HG21 ILE A1182 31.765 8.499 55.214 1.00 0.00 H -ATOM 1897 HG22 ILE A1182 31.862 10.077 55.940 1.00 0.00 H -ATOM 1898 HG23 ILE A1182 30.332 9.213 55.939 1.00 0.00 H -ATOM 1899 HD11 ILE A1182 30.156 7.279 51.964 1.00 0.00 H -ATOM 1900 HD12 ILE A1182 31.697 7.973 52.458 1.00 0.00 H -ATOM 1901 HD13 ILE A1182 30.722 7.042 53.601 1.00 0.00 H -ATOM 1902 N GLY A1183 31.820 13.197 54.359 1.00 19.54 N -ATOM 1903 CA GLY A1183 32.643 14.214 55.009 1.00 20.76 C -ATOM 1904 C GLY A1183 31.811 15.416 55.479 1.00 19.00 C -ATOM 1905 O GLY A1183 32.162 16.018 56.491 1.00 19.62 O -ATOM 1906 H GLY A1183 31.944 13.097 53.359 1.00 0.00 H -ATOM 1907 HA3 GLY A1183 33.389 14.564 54.298 1.00 0.00 H -ATOM 1908 HA2 GLY A1183 33.182 13.776 55.850 1.00 0.00 H -ATOM 1909 N PHE A1184 30.704 15.744 54.788 1.00 22.35 N -ATOM 1910 CA PHE A1184 29.727 16.744 55.225 1.00 19.61 C -ATOM 1911 C PHE A1184 28.922 16.255 56.439 1.00 18.35 C -ATOM 1912 O PHE A1184 28.684 17.045 57.350 1.00 15.82 O -ATOM 1913 CB PHE A1184 28.776 17.120 54.068 1.00 19.84 C -ATOM 1914 CG PHE A1184 29.396 17.763 52.836 1.00 21.01 C -ATOM 1915 CD1 PHE A1184 30.437 18.712 52.943 1.00 19.73 C -ATOM 1916 CD2 PHE A1184 28.814 17.537 51.569 1.00 21.43 C -ATOM 1917 CE1 PHE A1184 30.927 19.341 51.808 1.00 24.83 C -ATOM 1918 CE2 PHE A1184 29.324 18.169 50.443 1.00 24.32 C -ATOM 1919 CZ PHE A1184 30.382 19.061 50.563 1.00 21.77 C -ATOM 1920 H PHE A1184 30.483 15.245 53.937 1.00 0.00 H -ATOM 1921 HA PHE A1184 30.268 17.635 55.548 1.00 0.00 H -ATOM 1922 HB3 PHE A1184 28.003 17.798 54.433 1.00 0.00 H -ATOM 1923 HB2 PHE A1184 28.254 16.221 53.743 1.00 0.00 H -ATOM 1924 HD1 PHE A1184 30.877 18.950 53.898 1.00 0.00 H -ATOM 1925 HD2 PHE A1184 27.977 16.862 51.467 1.00 0.00 H -ATOM 1926 HE1 PHE A1184 31.735 20.053 51.894 1.00 0.00 H -ATOM 1927 HE2 PHE A1184 28.894 17.972 49.472 1.00 0.00 H -ATOM 1928 HZ PHE A1184 30.777 19.551 49.686 1.00 0.00 H -ATOM 1929 N GLY A1185 28.566 14.958 56.450 1.00 20.04 N -ATOM 1930 CA GLY A1185 27.873 14.298 57.557 1.00 18.60 C -ATOM 1931 C GLY A1185 28.782 14.156 58.786 1.00 22.56 C -ATOM 1932 O GLY A1185 28.297 14.262 59.910 1.00 20.63 O -ATOM 1933 H GLY A1185 28.804 14.380 55.655 1.00 0.00 H -ATOM 1934 HA3 GLY A1185 27.570 13.305 57.228 1.00 0.00 H -ATOM 1935 HA2 GLY A1185 26.968 14.847 57.819 1.00 0.00 H -ATOM 1936 N LEU A1186 30.096 13.969 58.576 1.00 18.20 N -ATOM 1937 CA LEU A1186 31.120 13.950 59.618 1.00 18.63 C -ATOM 1938 C LEU A1186 31.261 15.312 60.315 1.00 22.46 C -ATOM 1939 O LEU A1186 31.346 15.351 61.541 1.00 19.74 O -ATOM 1940 CB LEU A1186 32.463 13.486 59.008 1.00 17.16 C -ATOM 1941 CG LEU A1186 33.641 13.391 60.002 1.00 19.54 C -ATOM 1942 CD1 LEU A1186 33.286 12.525 61.226 1.00 22.49 C -ATOM 1943 CD2 LEU A1186 34.918 12.903 59.290 1.00 19.99 C -ATOM 1944 H LEU A1186 30.428 13.851 57.628 1.00 0.00 H -ATOM 1945 HA LEU A1186 30.800 13.221 60.364 1.00 0.00 H -ATOM 1946 HB3 LEU A1186 32.750 14.170 58.211 1.00 0.00 H -ATOM 1947 HB2 LEU A1186 32.322 12.526 58.518 1.00 0.00 H -ATOM 1948 HG LEU A1186 33.866 14.391 60.373 1.00 0.00 H -ATOM 1949 HD11 LEU A1186 34.163 12.084 61.683 1.00 0.00 H -ATOM 1950 HD12 LEU A1186 32.805 13.120 62.003 1.00 0.00 H -ATOM 1951 HD13 LEU A1186 32.609 11.711 60.965 1.00 0.00 H -ATOM 1952 HD21 LEU A1186 35.532 12.265 59.923 1.00 0.00 H -ATOM 1953 HD22 LEU A1186 34.691 12.338 58.386 1.00 0.00 H -ATOM 1954 HD23 LEU A1186 35.542 13.747 58.995 1.00 0.00 H -ATOM 1955 N GLN A1187 31.258 16.397 59.525 1.00 18.68 N -ATOM 1956 CA GLN A1187 31.293 17.770 60.020 1.00 19.04 C -ATOM 1957 C GLN A1187 30.056 18.144 60.848 1.00 20.63 C -ATOM 1958 O GLN A1187 30.217 18.722 61.919 1.00 22.02 O -ATOM 1959 CB GLN A1187 31.510 18.738 58.849 1.00 19.75 C -ATOM 1960 CG GLN A1187 32.944 18.692 58.301 1.00 17.99 C -ATOM 1961 CD GLN A1187 33.106 19.649 57.127 1.00 22.56 C -ATOM 1962 NE2 GLN A1187 33.116 19.131 55.897 1.00 26.97 N -ATOM 1963 OE1 GLN A1187 33.215 20.851 57.340 1.00 26.17 O -ATOM 1964 H GLN A1187 31.194 16.282 58.523 1.00 0.00 H -ATOM 1965 HA GLN A1187 32.153 17.854 60.688 1.00 0.00 H -ATOM 1966 HB3 GLN A1187 31.282 19.757 59.167 1.00 0.00 H -ATOM 1967 HB2 GLN A1187 30.804 18.511 58.049 1.00 0.00 H -ATOM 1968 HG3 GLN A1187 33.228 17.683 58.009 1.00 0.00 H -ATOM 1969 HG2 GLN A1187 33.647 18.985 59.082 1.00 0.00 H -ATOM 1970 HE22 GLN A1187 33.227 19.734 55.095 1.00 0.00 H -ATOM 1971 HE21 GLN A1187 33.009 18.136 55.756 1.00 0.00 H -ATOM 1972 N VAL A1188 28.857 17.747 60.386 1.00 23.17 N -ATOM 1973 CA VAL A1188 27.611 17.908 61.140 1.00 21.40 C -ATOM 1974 C VAL A1188 27.613 17.111 62.461 1.00 23.32 C -ATOM 1975 O VAL A1188 27.174 17.659 63.469 1.00 23.30 O -ATOM 1976 CB VAL A1188 26.363 17.526 60.297 1.00 20.88 C -ATOM 1977 CG1 VAL A1188 25.043 17.456 61.092 1.00 17.86 C -ATOM 1978 CG2 VAL A1188 26.180 18.510 59.131 1.00 23.16 C -ATOM 1979 H VAL A1188 28.788 17.276 59.493 1.00 0.00 H -ATOM 1980 HA VAL A1188 27.528 18.966 61.402 1.00 0.00 H -ATOM 1981 HB VAL A1188 26.534 16.540 59.863 1.00 0.00 H -ATOM 1982 HG11 VAL A1188 24.218 17.233 60.426 1.00 0.00 H -ATOM 1983 HG12 VAL A1188 25.046 16.678 61.853 1.00 0.00 H -ATOM 1984 HG13 VAL A1188 24.823 18.403 61.584 1.00 0.00 H -ATOM 1985 HG21 VAL A1188 25.328 18.246 58.506 1.00 0.00 H -ATOM 1986 HG22 VAL A1188 26.021 19.524 59.498 1.00 0.00 H -ATOM 1987 HG23 VAL A1188 27.057 18.535 58.491 1.00 0.00 H -ATOM 1988 N ALA A1189 28.160 15.880 62.452 1.00 22.80 N -ATOM 1989 CA ALA A1189 28.338 15.050 63.647 1.00 20.59 C -ATOM 1990 C ALA A1189 29.259 15.691 64.699 1.00 22.37 C -ATOM 1991 O ALA A1189 28.962 15.569 65.883 1.00 19.09 O -ATOM 1992 CB ALA A1189 28.862 13.658 63.258 1.00 21.87 C -ATOM 1993 H ALA A1189 28.494 15.488 61.581 1.00 0.00 H -ATOM 1994 HA ALA A1189 27.352 14.922 64.098 1.00 0.00 H -ATOM 1995 HB1 ALA A1189 28.850 12.983 64.115 1.00 0.00 H -ATOM 1996 HB2 ALA A1189 28.250 13.205 62.483 1.00 0.00 H -ATOM 1997 HB3 ALA A1189 29.884 13.692 62.884 1.00 0.00 H -ATOM 1998 N LYS A1190 30.330 16.376 64.254 1.00 21.47 N -ATOM 1999 CA LYS A1190 31.256 17.132 65.106 1.00 20.72 C -ATOM 2000 C LYS A1190 30.618 18.391 65.716 1.00 21.31 C -ATOM 2001 O LYS A1190 30.909 18.705 66.870 1.00 18.09 O -ATOM 2002 CB LYS A1190 32.530 17.496 64.315 1.00 23.18 C -ATOM 2003 CG LYS A1190 33.448 16.298 64.036 1.00 24.27 C -ATOM 2004 CD LYS A1190 34.664 16.677 63.182 1.00 20.75 C -ATOM 2005 CE LYS A1190 35.595 15.483 62.928 1.00 24.84 C -ATOM 2006 NZ LYS A1190 36.743 15.868 62.090 1.00 33.27 N1+ -ATOM 2007 H LYS A1190 30.513 16.410 63.260 1.00 0.00 H -ATOM 2008 HA LYS A1190 31.547 16.488 65.936 1.00 0.00 H -ATOM 2009 HB3 LYS A1190 33.114 18.222 64.882 1.00 0.00 H -ATOM 2010 HB2 LYS A1190 32.263 17.991 63.382 1.00 0.00 H -ATOM 2011 HG3 LYS A1190 32.894 15.509 63.534 1.00 0.00 H -ATOM 2012 HG2 LYS A1190 33.783 15.875 64.983 1.00 0.00 H -ATOM 2013 HD3 LYS A1190 35.218 17.477 63.673 1.00 0.00 H -ATOM 2014 HD2 LYS A1190 34.320 17.082 62.229 1.00 0.00 H -ATOM 2015 HE3 LYS A1190 35.053 14.678 62.433 1.00 0.00 H -ATOM 2016 HE2 LYS A1190 35.968 15.085 63.873 1.00 0.00 H -ATOM 2017 HZ1 LYS A1190 37.285 16.578 62.567 1.00 0.00 H -ATOM 2018 HZ2 LYS A1190 37.325 15.060 61.922 1.00 0.00 H -ATOM 2019 HZ3 LYS A1190 36.412 16.232 61.208 1.00 0.00 H -ATOM 2020 N GLY A1191 29.749 19.067 64.947 1.00 20.35 N -ATOM 2021 CA GLY A1191 29.003 20.242 65.390 1.00 19.95 C -ATOM 2022 C GLY A1191 27.949 19.863 66.435 1.00 19.90 C -ATOM 2023 O GLY A1191 27.825 20.539 67.454 1.00 22.49 O -ATOM 2024 H GLY A1191 29.578 18.748 64.003 1.00 0.00 H -ATOM 2025 HA3 GLY A1191 28.490 20.666 64.530 1.00 0.00 H -ATOM 2026 HA2 GLY A1191 29.686 20.996 65.781 1.00 0.00 H -ATOM 2027 N MET A1192 27.228 18.756 66.197 1.00 20.77 N -ATOM 2028 CA MET A1192 26.242 18.192 67.113 1.00 21.56 C -ATOM 2029 C MET A1192 26.856 17.546 68.365 1.00 21.91 C -ATOM 2030 O MET A1192 26.206 17.571 69.407 1.00 21.73 O -ATOM 2031 CB MET A1192 25.363 17.180 66.364 1.00 24.18 C -ATOM 2032 CG MET A1192 24.388 17.793 65.347 1.00 25.82 C -ATOM 2033 SD MET A1192 23.228 19.044 65.977 1.00 25.48 S -ATOM 2034 CE MET A1192 22.564 18.196 67.434 1.00 23.17 C -ATOM 2035 H MET A1192 27.366 18.254 65.329 1.00 0.00 H -ATOM 2036 HA MET A1192 25.614 19.009 67.470 1.00 0.00 H -ATOM 2037 HB3 MET A1192 24.782 16.609 67.086 1.00 0.00 H -ATOM 2038 HB2 MET A1192 25.996 16.449 65.857 1.00 0.00 H -ATOM 2039 HG3 MET A1192 23.808 16.985 64.906 1.00 0.00 H -ATOM 2040 HG2 MET A1192 24.936 18.249 64.525 1.00 0.00 H -ATOM 2041 HE1 MET A1192 21.689 18.718 67.816 1.00 0.00 H -ATOM 2042 HE2 MET A1192 22.279 17.178 67.177 1.00 0.00 H -ATOM 2043 HE3 MET A1192 23.309 18.155 68.229 1.00 0.00 H -ATOM 2044 N LYS A1193 28.091 17.024 68.264 1.00 20.47 N -ATOM 2045 CA LYS A1193 28.887 16.543 69.396 1.00 19.99 C -ATOM 2046 C LYS A1193 29.231 17.681 70.367 1.00 21.42 C -ATOM 2047 O LYS A1193 29.131 17.481 71.576 1.00 18.49 O -ATOM 2048 CB LYS A1193 30.144 15.811 68.874 1.00 20.39 C -ATOM 2049 CG LYS A1193 31.113 15.292 69.951 1.00 20.23 C -ATOM 2050 CD LYS A1193 32.380 14.690 69.330 1.00 22.96 C -ATOM 2051 CE LYS A1193 33.427 14.310 70.383 1.00 30.83 C -ATOM 2052 NZ LYS A1193 34.659 13.813 69.751 1.00 30.91 N1+ -ATOM 2053 H LYS A1193 28.546 17.004 67.361 1.00 0.00 H -ATOM 2054 HA LYS A1193 28.282 15.824 69.948 1.00 0.00 H -ATOM 2055 HB3 LYS A1193 30.692 16.484 68.218 1.00 0.00 H -ATOM 2056 HB2 LYS A1193 29.844 14.968 68.253 1.00 0.00 H -ATOM 2057 HG3 LYS A1193 30.611 14.546 70.570 1.00 0.00 H -ATOM 2058 HG2 LYS A1193 31.411 16.098 70.621 1.00 0.00 H -ATOM 2059 HD3 LYS A1193 32.813 15.403 68.631 1.00 0.00 H -ATOM 2060 HD2 LYS A1193 32.116 13.818 68.733 1.00 0.00 H -ATOM 2061 HE3 LYS A1193 33.036 13.550 71.060 1.00 0.00 H -ATOM 2062 HE2 LYS A1193 33.680 15.181 70.988 1.00 0.00 H -ATOM 2063 HZ1 LYS A1193 35.012 14.508 69.106 1.00 0.00 H -ATOM 2064 HZ2 LYS A1193 35.352 13.629 70.463 1.00 0.00 H -ATOM 2065 HZ3 LYS A1193 34.470 12.953 69.248 1.00 0.00 H -ATOM 2066 N TYR A1194 29.585 18.860 69.825 1.00 19.43 N -ATOM 2067 CA TYR A1194 29.814 20.069 70.609 1.00 17.95 C -ATOM 2068 C TYR A1194 28.538 20.571 71.307 1.00 20.38 C -ATOM 2069 O TYR A1194 28.597 20.858 72.500 1.00 21.50 O -ATOM 2070 CB TYR A1194 30.469 21.156 69.738 1.00 20.10 C -ATOM 2071 CG TYR A1194 30.734 22.456 70.477 1.00 18.93 C -ATOM 2072 CD1 TYR A1194 31.940 22.628 71.186 1.00 18.88 C -ATOM 2073 CD2 TYR A1194 29.762 23.480 70.489 1.00 21.46 C -ATOM 2074 CE1 TYR A1194 32.182 23.824 71.886 1.00 19.59 C -ATOM 2075 CE2 TYR A1194 29.997 24.667 71.206 1.00 20.09 C -ATOM 2076 CZ TYR A1194 31.212 24.845 71.892 1.00 20.14 C -ATOM 2077 OH TYR A1194 31.459 26.008 72.558 1.00 23.99 O -ATOM 2078 H TYR A1194 29.642 18.954 68.820 1.00 0.00 H -ATOM 2079 HA TYR A1194 30.530 19.811 71.392 1.00 0.00 H -ATOM 2080 HB3 TYR A1194 29.849 21.377 68.869 1.00 0.00 H -ATOM 2081 HB2 TYR A1194 31.412 20.781 69.340 1.00 0.00 H -ATOM 2082 HD1 TYR A1194 32.685 21.845 71.189 1.00 0.00 H -ATOM 2083 HD2 TYR A1194 28.824 23.348 69.972 1.00 0.00 H -ATOM 2084 HE1 TYR A1194 33.115 23.955 72.414 1.00 0.00 H -ATOM 2085 HE2 TYR A1194 29.242 25.435 71.230 1.00 0.00 H -ATOM 2086 HH TYR A1194 32.354 26.057 72.904 1.00 0.00 H -ATOM 2087 N LEU A1195 27.417 20.652 70.569 1.00 19.28 N -ATOM 2088 CA LEU A1195 26.124 21.094 71.101 1.00 18.97 C -ATOM 2089 C LEU A1195 25.572 20.148 72.184 1.00 20.01 C -ATOM 2090 O LEU A1195 25.064 20.639 73.189 1.00 18.04 O -ATOM 2091 CB LEU A1195 25.111 21.287 69.951 1.00 18.48 C -ATOM 2092 CG LEU A1195 25.411 22.493 69.029 1.00 17.01 C -ATOM 2093 CD1 LEU A1195 24.497 22.488 67.786 1.00 22.21 C -ATOM 2094 CD2 LEU A1195 25.363 23.845 69.772 1.00 17.53 C -ATOM 2095 H LEU A1195 27.441 20.412 69.587 1.00 0.00 H -ATOM 2096 HA LEU A1195 26.286 22.056 71.590 1.00 0.00 H -ATOM 2097 HB3 LEU A1195 24.107 21.408 70.361 1.00 0.00 H -ATOM 2098 HB2 LEU A1195 25.077 20.370 69.361 1.00 0.00 H -ATOM 2099 HG LEU A1195 26.429 22.374 68.659 1.00 0.00 H -ATOM 2100 HD11 LEU A1195 25.080 22.662 66.881 1.00 0.00 H -ATOM 2101 HD12 LEU A1195 23.984 21.535 67.660 1.00 0.00 H -ATOM 2102 HD13 LEU A1195 23.725 23.257 67.830 1.00 0.00 H -ATOM 2103 HD21 LEU A1195 24.810 24.607 69.223 1.00 0.00 H -ATOM 2104 HD22 LEU A1195 24.893 23.757 70.751 1.00 0.00 H -ATOM 2105 HD23 LEU A1195 26.369 24.237 69.928 1.00 0.00 H -ATOM 2106 N ALA A1196 25.748 18.828 72.000 1.00 18.55 N -ATOM 2107 CA ALA A1196 25.414 17.797 72.984 1.00 21.76 C -ATOM 2108 C ALA A1196 26.275 17.858 74.259 1.00 21.78 C -ATOM 2109 O ALA A1196 25.740 17.610 75.339 1.00 20.55 O -ATOM 2110 CB ALA A1196 25.519 16.413 72.327 1.00 22.99 C -ATOM 2111 H ALA A1196 26.150 18.496 71.133 1.00 0.00 H -ATOM 2112 HA ALA A1196 24.374 17.949 73.280 1.00 0.00 H -ATOM 2113 HB1 ALA A1196 25.314 15.620 73.046 1.00 0.00 H -ATOM 2114 HB2 ALA A1196 24.801 16.315 71.513 1.00 0.00 H -ATOM 2115 HB3 ALA A1196 26.513 16.237 71.916 1.00 0.00 H -ATOM 2116 N SER A1197 27.566 18.227 74.131 1.00 22.53 N -ATOM 2117 CA SER A1197 28.478 18.441 75.265 1.00 22.90 C -ATOM 2118 C SER A1197 28.143 19.706 76.084 1.00 22.57 C -ATOM 2119 O SER A1197 28.486 19.759 77.265 1.00 19.14 O -ATOM 2120 CB SER A1197 29.950 18.408 74.787 1.00 22.00 C -ATOM 2121 OG SER A1197 30.433 19.647 74.301 1.00 21.93 O -ATOM 2122 H SER A1197 27.941 18.410 73.210 1.00 0.00 H -ATOM 2123 HA SER A1197 28.346 17.585 75.930 1.00 0.00 H -ATOM 2124 HB3 SER A1197 30.107 17.639 74.033 1.00 0.00 H -ATOM 2125 HB2 SER A1197 30.587 18.131 75.628 1.00 0.00 H -ATOM 2126 HG SER A1197 29.858 19.946 73.589 1.00 0.00 H -ATOM 2127 N LYS A1198 27.458 20.673 75.450 1.00 21.38 N -ATOM 2128 CA LYS A1198 26.918 21.885 76.067 1.00 20.50 C -ATOM 2129 C LYS A1198 25.463 21.711 76.544 1.00 18.45 C -ATOM 2130 O LYS A1198 24.892 22.673 77.058 1.00 18.24 O -ATOM 2131 CB LYS A1198 27.055 23.055 75.065 1.00 20.95 C -ATOM 2132 CG LYS A1198 28.511 23.435 74.733 1.00 25.86 C -ATOM 2133 CD LYS A1198 29.271 24.072 75.908 1.00 30.01 C -ATOM 2134 CE LYS A1198 30.769 24.210 75.622 1.00 33.96 C -ATOM 2135 NZ LYS A1198 31.475 24.842 76.747 1.00 31.41 N1+ -ATOM 2136 H LYS A1198 27.237 20.551 74.471 1.00 0.00 H -ATOM 2137 HA LYS A1198 27.488 22.113 76.967 1.00 0.00 H -ATOM 2138 HB3 LYS A1198 26.553 23.943 75.450 1.00 0.00 H -ATOM 2139 HB2 LYS A1198 26.535 22.800 74.140 1.00 0.00 H -ATOM 2140 HG3 LYS A1198 28.513 24.126 73.889 1.00 0.00 H -ATOM 2141 HG2 LYS A1198 29.055 22.555 74.391 1.00 0.00 H -ATOM 2142 HD3 LYS A1198 29.142 23.492 76.820 1.00 0.00 H -ATOM 2143 HD2 LYS A1198 28.847 25.057 76.110 1.00 0.00 H -ATOM 2144 HE3 LYS A1198 30.926 24.813 74.733 1.00 0.00 H -ATOM 2145 HE2 LYS A1198 31.208 23.230 75.433 1.00 0.00 H -ATOM 2146 HZ1 LYS A1198 31.102 25.768 76.904 1.00 0.00 H -ATOM 2147 HZ2 LYS A1198 31.349 24.281 77.578 1.00 0.00 H -ATOM 2148 HZ3 LYS A1198 32.460 24.906 76.534 1.00 0.00 H -ATOM 2149 N LYS A1199 24.900 20.497 76.386 1.00 19.08 N -ATOM 2150 CA LYS A1199 23.553 20.080 76.798 1.00 17.47 C -ATOM 2151 C LYS A1199 22.427 20.832 76.057 1.00 15.96 C -ATOM 2152 O LYS A1199 21.331 20.984 76.597 1.00 16.42 O -ATOM 2153 CB LYS A1199 23.416 20.118 78.342 1.00 16.70 C -ATOM 2154 CG LYS A1199 24.412 19.188 79.057 1.00 16.95 C -ATOM 2155 CD LYS A1199 24.380 19.345 80.582 1.00 20.46 C -ATOM 2156 CE LYS A1199 25.344 18.378 81.283 1.00 22.48 C -ATOM 2157 NZ LYS A1199 25.359 18.599 82.738 1.00 27.73 N1+ -ATOM 2158 H LYS A1199 25.453 19.771 75.952 1.00 0.00 H -ATOM 2159 HA LYS A1199 23.458 19.041 76.486 1.00 0.00 H -ATOM 2160 HB3 LYS A1199 22.408 19.824 78.635 1.00 0.00 H -ATOM 2161 HB2 LYS A1199 23.544 21.138 78.705 1.00 0.00 H -ATOM 2162 HG3 LYS A1199 25.428 19.383 78.711 1.00 0.00 H -ATOM 2163 HG2 LYS A1199 24.194 18.153 78.789 1.00 0.00 H -ATOM 2164 HD3 LYS A1199 23.365 19.180 80.945 1.00 0.00 H -ATOM 2165 HD2 LYS A1199 24.637 20.372 80.843 1.00 0.00 H -ATOM 2166 HE3 LYS A1199 26.359 18.504 80.902 1.00 0.00 H -ATOM 2167 HE2 LYS A1199 25.052 17.346 81.085 1.00 0.00 H -ATOM 2168 HZ1 LYS A1199 25.950 17.903 83.175 1.00 0.00 H -ATOM 2169 HZ2 LYS A1199 25.712 19.524 82.938 1.00 0.00 H -ATOM 2170 HZ3 LYS A1199 24.421 18.508 83.102 1.00 0.00 H -ATOM 2171 N PHE A1200 22.727 21.289 74.832 1.00 19.05 N -ATOM 2172 CA PHE A1200 21.824 22.025 73.959 1.00 18.79 C -ATOM 2173 C PHE A1200 21.190 21.057 72.954 1.00 20.02 C -ATOM 2174 O PHE A1200 21.916 20.337 72.267 1.00 22.40 O -ATOM 2175 CB PHE A1200 22.615 23.151 73.260 1.00 21.78 C -ATOM 2176 CG PHE A1200 21.794 24.026 72.329 1.00 17.17 C -ATOM 2177 CD1 PHE A1200 20.976 25.044 72.863 1.00 19.27 C -ATOM 2178 CD2 PHE A1200 21.697 23.718 70.955 1.00 20.22 C -ATOM 2179 CE1 PHE A1200 20.127 25.760 72.031 1.00 25.55 C -ATOM 2180 CE2 PHE A1200 20.840 24.444 70.140 1.00 23.31 C -ATOM 2181 CZ PHE A1200 20.059 25.461 70.676 1.00 23.60 C -ATOM 2182 H PHE A1200 23.643 21.098 74.445 1.00 0.00 H -ATOM 2183 HA PHE A1200 21.035 22.492 74.553 1.00 0.00 H -ATOM 2184 HB3 PHE A1200 23.455 22.739 72.699 1.00 0.00 H -ATOM 2185 HB2 PHE A1200 23.055 23.790 74.026 1.00 0.00 H -ATOM 2186 HD1 PHE A1200 21.001 25.265 73.920 1.00 0.00 H -ATOM 2187 HD2 PHE A1200 22.276 22.910 70.534 1.00 0.00 H -ATOM 2188 HE1 PHE A1200 19.504 26.542 72.440 1.00 0.00 H -ATOM 2189 HE2 PHE A1200 20.771 24.205 69.090 1.00 0.00 H -ATOM 2190 HZ PHE A1200 19.387 26.016 70.038 1.00 0.00 H -ATOM 2191 N VAL A1201 19.853 21.093 72.873 1.00 19.57 N -ATOM 2192 CA VAL A1201 19.064 20.295 71.940 1.00 17.97 C -ATOM 2193 C VAL A1201 18.650 21.197 70.766 1.00 17.54 C -ATOM 2194 O VAL A1201 18.107 22.279 70.996 1.00 17.77 O -ATOM 2195 CB VAL A1201 17.782 19.743 72.620 1.00 19.72 C -ATOM 2196 CG1 VAL A1201 16.912 18.897 71.669 1.00 21.31 C -ATOM 2197 CG2 VAL A1201 18.130 18.917 73.871 1.00 19.65 C -ATOM 2198 H VAL A1201 19.332 21.731 73.456 1.00 0.00 H -ATOM 2199 HA VAL A1201 19.650 19.452 71.568 1.00 0.00 H -ATOM 2200 HB VAL A1201 17.170 20.584 72.954 1.00 0.00 H -ATOM 2201 HG11 VAL A1201 16.037 18.497 72.180 1.00 0.00 H -ATOM 2202 HG12 VAL A1201 16.552 19.466 70.816 1.00 0.00 H -ATOM 2203 HG13 VAL A1201 17.482 18.060 71.270 1.00 0.00 H -ATOM 2204 HG21 VAL A1201 17.233 18.503 74.327 1.00 0.00 H -ATOM 2205 HG22 VAL A1201 18.793 18.088 73.625 1.00 0.00 H -ATOM 2206 HG23 VAL A1201 18.623 19.520 74.634 1.00 0.00 H -ATOM 2207 N HIS A1202 18.924 20.737 69.535 1.00 18.99 N -ATOM 2208 CA HIS A1202 18.661 21.483 68.305 1.00 19.30 C -ATOM 2209 C HIS A1202 17.165 21.540 67.945 1.00 20.85 C -ATOM 2210 O HIS A1202 16.664 22.632 67.687 1.00 19.73 O -ATOM 2211 CB HIS A1202 19.510 20.898 67.163 1.00 20.82 C -ATOM 2212 CG HIS A1202 19.587 21.782 65.947 1.00 17.47 C -ATOM 2213 CD2 HIS A1202 20.652 22.529 65.497 1.00 23.83 C -ATOM 2214 ND1 HIS A1202 18.504 21.977 65.087 1.00 18.99 N -ATOM 2215 CE1 HIS A1202 18.945 22.811 64.160 1.00 24.55 C -ATOM 2216 NE2 HIS A1202 20.214 23.162 64.350 1.00 25.27 N -ATOM 2217 H HIS A1202 19.335 19.816 69.427 1.00 0.00 H -ATOM 2218 HA HIS A1202 19.003 22.506 68.474 1.00 0.00 H -ATOM 2219 HB3 HIS A1202 19.142 19.917 66.859 1.00 0.00 H -ATOM 2220 HB2 HIS A1202 20.531 20.744 67.512 1.00 0.00 H -ATOM 2221 HD2 HIS A1202 21.648 22.655 65.893 1.00 0.00 H -ATOM 2222 HE1 HIS A1202 18.344 23.178 63.341 1.00 0.00 H -ATOM 2223 HE2 HIS A1202 20.740 23.802 63.766 1.00 0.00 H -ATOM 2224 N ARG A1203 16.492 20.376 67.944 1.00 19.07 N -ATOM 2225 CA ARG A1203 15.068 20.164 67.634 1.00 20.77 C -ATOM 2226 C ARG A1203 14.685 20.207 66.141 1.00 21.20 C -ATOM 2227 O ARG A1203 13.541 19.868 65.833 1.00 23.02 O -ATOM 2228 CB ARG A1203 14.123 21.079 68.456 1.00 20.26 C -ATOM 2229 CG ARG A1203 14.357 21.039 69.974 1.00 18.36 C -ATOM 2230 CD ARG A1203 13.345 21.867 70.774 1.00 22.44 C -ATOM 2231 NE ARG A1203 13.619 23.305 70.663 1.00 27.48 N -ATOM 2232 CZ ARG A1203 12.846 24.303 71.120 1.00 31.21 C -ATOM 2233 NH1 ARG A1203 11.658 24.065 71.693 1.00 27.67 N -ATOM 2234 NH2 ARG A1203 13.293 25.561 71.020 1.00 30.26 N1+ -ATOM 2235 H ARG A1203 17.010 19.531 68.155 1.00 0.00 H -ATOM 2236 HA ARG A1203 14.861 19.141 67.943 1.00 0.00 H -ATOM 2237 HB3 ARG A1203 13.095 20.763 68.271 1.00 0.00 H -ATOM 2238 HB2 ARG A1203 14.177 22.109 68.101 1.00 0.00 H -ATOM 2239 HG3 ARG A1203 15.346 21.455 70.163 1.00 0.00 H -ATOM 2240 HG2 ARG A1203 14.388 20.022 70.350 1.00 0.00 H -ATOM 2241 HD3 ARG A1203 13.254 21.523 71.805 1.00 0.00 H -ATOM 2242 HD2 ARG A1203 12.364 21.739 70.315 1.00 0.00 H -ATOM 2243 HE ARG A1203 14.540 23.552 70.316 1.00 0.00 H -ATOM 2244 HH12 ARG A1203 11.110 24.828 72.064 1.00 0.00 H -ATOM 2245 HH11 ARG A1203 11.323 23.118 71.785 1.00 0.00 H -ATOM 2246 HH22 ARG A1203 12.791 26.335 71.442 1.00 0.00 H -ATOM 2247 HH21 ARG A1203 14.205 25.733 70.620 1.00 0.00 H -ATOM 2248 N ASP A1204 15.602 20.595 65.238 1.00 19.94 N -ATOM 2249 CA ASP A1204 15.294 20.766 63.817 1.00 21.53 C -ATOM 2250 C ASP A1204 16.555 20.575 62.951 1.00 23.46 C -ATOM 2251 O ASP A1204 16.836 21.383 62.067 1.00 23.57 O -ATOM 2252 CB ASP A1204 14.540 22.097 63.574 1.00 22.97 C -ATOM 2253 CG ASP A1204 13.965 22.306 62.172 1.00 22.17 C -ATOM 2254 OD1 ASP A1204 13.816 21.327 61.406 1.00 22.11 O -ATOM 2255 OD2 ASP A1204 13.641 23.478 61.896 1.00 23.22 O1- -ATOM 2256 H ASP A1204 16.537 20.845 65.531 1.00 0.00 H -ATOM 2257 HA ASP A1204 14.631 19.951 63.529 1.00 0.00 H -ATOM 2258 HB3 ASP A1204 15.225 22.920 63.788 1.00 0.00 H -ATOM 2259 HB2 ASP A1204 13.705 22.174 64.269 1.00 0.00 H -ATOM 2260 N LEU A1205 17.311 19.502 63.218 1.00 21.96 N -ATOM 2261 CA LEU A1205 18.482 19.134 62.430 1.00 19.47 C -ATOM 2262 C LEU A1205 18.037 18.515 61.093 1.00 17.71 C -ATOM 2263 O LEU A1205 17.196 17.618 61.076 1.00 17.53 O -ATOM 2264 CB LEU A1205 19.371 18.200 63.272 1.00 20.38 C -ATOM 2265 CG LEU A1205 20.714 17.816 62.625 1.00 23.68 C -ATOM 2266 CD1 LEU A1205 21.653 19.024 62.422 1.00 31.71 C -ATOM 2267 CD2 LEU A1205 21.381 16.719 63.457 1.00 23.35 C -ATOM 2268 H LEU A1205 17.058 18.874 63.972 1.00 0.00 H -ATOM 2269 HA LEU A1205 19.048 20.045 62.226 1.00 0.00 H -ATOM 2270 HB3 LEU A1205 18.813 17.290 63.491 1.00 0.00 H -ATOM 2271 HB2 LEU A1205 19.567 18.666 64.240 1.00 0.00 H -ATOM 2272 HG LEU A1205 20.515 17.377 61.648 1.00 0.00 H -ATOM 2273 HD11 LEU A1205 22.651 18.838 62.820 1.00 0.00 H -ATOM 2274 HD12 LEU A1205 21.765 19.255 61.363 1.00 0.00 H -ATOM 2275 HD13 LEU A1205 21.282 19.923 62.915 1.00 0.00 H -ATOM 2276 HD21 LEU A1205 22.363 16.457 63.062 1.00 0.00 H -ATOM 2277 HD22 LEU A1205 21.493 17.021 64.498 1.00 0.00 H -ATOM 2278 HD23 LEU A1205 20.764 15.822 63.449 1.00 0.00 H -ATOM 2279 N ALA A1206 18.591 19.042 59.997 1.00 19.53 N -ATOM 2280 CA ALA A1206 18.252 18.692 58.621 1.00 18.37 C -ATOM 2281 C ALA A1206 19.285 19.345 57.692 1.00 18.74 C -ATOM 2282 O ALA A1206 19.945 20.304 58.100 1.00 20.15 O -ATOM 2283 CB ALA A1206 16.823 19.170 58.301 1.00 19.93 C -ATOM 2284 H ALA A1206 19.280 19.776 60.091 1.00 0.00 H -ATOM 2285 HA ALA A1206 18.316 17.609 58.503 1.00 0.00 H -ATOM 2286 HB1 ALA A1206 16.545 18.920 57.281 1.00 0.00 H -ATOM 2287 HB2 ALA A1206 16.081 18.698 58.944 1.00 0.00 H -ATOM 2288 HB3 ALA A1206 16.726 20.248 58.428 1.00 0.00 H -ATOM 2289 N ALA A1207 19.428 18.819 56.464 1.00 20.48 N -ATOM 2290 CA ALA A1207 20.371 19.350 55.471 1.00 20.55 C -ATOM 2291 C ALA A1207 20.050 20.793 55.030 1.00 20.54 C -ATOM 2292 O ALA A1207 20.975 21.564 54.781 1.00 21.48 O -ATOM 2293 CB ALA A1207 20.455 18.397 54.269 1.00 23.10 C -ATOM 2294 H ALA A1207 18.870 18.021 56.181 1.00 0.00 H -ATOM 2295 HA ALA A1207 21.357 19.369 55.939 1.00 0.00 H -ATOM 2296 HB1 ALA A1207 21.192 18.741 53.542 1.00 0.00 H -ATOM 2297 HB2 ALA A1207 20.751 17.396 54.584 1.00 0.00 H -ATOM 2298 HB3 ALA A1207 19.498 18.312 53.757 1.00 0.00 H -ATOM 2299 N ARG A1208 18.756 21.160 55.012 1.00 21.45 N -ATOM 2300 CA ARG A1208 18.258 22.520 54.772 1.00 22.08 C -ATOM 2301 C ARG A1208 18.690 23.539 55.848 1.00 22.68 C -ATOM 2302 O ARG A1208 18.558 24.734 55.603 1.00 25.06 O -ATOM 2303 CB ARG A1208 16.712 22.478 54.637 1.00 22.26 C -ATOM 2304 CG ARG A1208 15.940 22.227 55.949 1.00 20.15 C -ATOM 2305 CD ARG A1208 14.414 22.350 55.845 1.00 24.46 C -ATOM 2306 NE ARG A1208 13.783 21.874 57.083 1.00 23.36 N -ATOM 2307 CZ ARG A1208 13.520 20.591 57.376 1.00 27.43 C -ATOM 2308 NH1 ARG A1208 13.665 19.628 56.460 1.00 26.94 N -ATOM 2309 NH2 ARG A1208 13.115 20.264 58.608 1.00 22.54 N1+ -ATOM 2310 H ARG A1208 18.047 20.461 55.200 1.00 0.00 H -ATOM 2311 HA ARG A1208 18.673 22.859 53.821 1.00 0.00 H -ATOM 2312 HB3 ARG A1208 16.445 21.719 53.904 1.00 0.00 H -ATOM 2313 HB2 ARG A1208 16.360 23.418 54.221 1.00 0.00 H -ATOM 2314 HG3 ARG A1208 16.225 23.028 56.624 1.00 0.00 H -ATOM 2315 HG2 ARG A1208 16.237 21.302 56.437 1.00 0.00 H -ATOM 2316 HD3 ARG A1208 13.982 21.963 54.924 1.00 0.00 H -ATOM 2317 HD2 ARG A1208 14.181 23.415 55.845 1.00 0.00 H -ATOM 2318 HE ARG A1208 13.624 22.569 57.802 1.00 0.00 H -ATOM 2319 HH12 ARG A1208 13.485 18.661 56.692 1.00 0.00 H -ATOM 2320 HH11 ARG A1208 13.939 19.860 55.512 1.00 0.00 H -ATOM 2321 HH22 ARG A1208 12.930 19.300 58.846 1.00 0.00 H -ATOM 2322 HH21 ARG A1208 13.051 20.966 59.336 1.00 0.00 H -ATOM 2323 N ASN A1209 19.135 23.039 57.014 1.00 21.96 N -ATOM 2324 CA ASN A1209 19.423 23.775 58.246 1.00 22.19 C -ATOM 2325 C ASN A1209 20.908 23.721 58.631 1.00 24.92 C -ATOM 2326 O ASN A1209 21.255 24.179 59.717 1.00 21.60 O -ATOM 2327 CB ASN A1209 18.510 23.193 59.352 1.00 20.91 C -ATOM 2328 CG ASN A1209 17.050 23.620 59.188 1.00 23.05 C -ATOM 2329 ND2 ASN A1209 16.116 22.784 59.637 1.00 19.83 N -ATOM 2330 OD1 ASN A1209 16.760 24.702 58.680 1.00 21.31 O -ATOM 2331 H ASN A1209 19.221 22.035 57.098 1.00 0.00 H -ATOM 2332 HA ASN A1209 19.174 24.821 58.073 1.00 0.00 H -ATOM 2333 HB3 ASN A1209 18.831 23.518 60.337 1.00 0.00 H -ATOM 2334 HB2 ASN A1209 18.579 22.105 59.379 1.00 0.00 H -ATOM 2335 HD22 ASN A1209 15.140 23.035 59.595 1.00 0.00 H -ATOM 2336 HD21 ASN A1209 16.381 21.938 60.123 1.00 0.00 H -ATOM 2337 N CYS A1210 21.766 23.212 57.738 1.00 19.20 N -ATOM 2338 CA CYS A1210 23.221 23.294 57.845 1.00 22.89 C -ATOM 2339 C CYS A1210 23.709 24.185 56.696 1.00 23.53 C -ATOM 2340 O CYS A1210 23.114 24.128 55.626 1.00 22.07 O -ATOM 2341 CB CYS A1210 23.857 21.898 57.759 1.00 20.94 C -ATOM 2342 SG CYS A1210 23.414 20.933 59.231 1.00 23.80 S -ATOM 2343 H CYS A1210 21.411 22.863 56.858 1.00 0.00 H -ATOM 2344 HA CYS A1210 23.515 23.761 58.785 1.00 0.00 H -ATOM 2345 HB3 CYS A1210 24.942 21.968 57.712 1.00 0.00 H -ATOM 2346 HB2 CYS A1210 23.518 21.369 56.869 1.00 0.00 H -ATOM 2347 HG CYS A1210 22.110 20.840 58.947 1.00 0.00 H -ATOM 2348 N MET A1211 24.754 24.994 56.936 1.00 20.56 N -ATOM 2349 CA MET A1211 25.271 26.009 56.007 1.00 23.73 C -ATOM 2350 C MET A1211 26.753 25.761 55.687 1.00 22.04 C -ATOM 2351 O MET A1211 27.470 25.284 56.560 1.00 24.47 O -ATOM 2352 CB MET A1211 25.103 27.400 56.656 1.00 22.33 C -ATOM 2353 CG MET A1211 23.651 27.841 56.900 1.00 25.34 C -ATOM 2354 SD MET A1211 22.653 28.143 55.421 1.00 27.68 S -ATOM 2355 CE MET A1211 23.464 29.622 54.772 1.00 24.02 C -ATOM 2356 H MET A1211 25.214 24.950 57.837 1.00 0.00 H -ATOM 2357 HA MET A1211 24.724 25.981 55.069 1.00 0.00 H -ATOM 2358 HB3 MET A1211 25.591 28.147 56.032 1.00 0.00 H -ATOM 2359 HB2 MET A1211 25.626 27.421 57.612 1.00 0.00 H -ATOM 2360 HG3 MET A1211 23.642 28.750 57.503 1.00 0.00 H -ATOM 2361 HG2 MET A1211 23.131 27.088 57.488 1.00 0.00 H -ATOM 2362 HE1 MET A1211 22.853 30.082 53.996 1.00 0.00 H -ATOM 2363 HE2 MET A1211 23.617 30.345 55.571 1.00 0.00 H -ATOM 2364 HE3 MET A1211 24.431 29.367 54.342 1.00 0.00 H -ATOM 2365 N LEU A1212 27.201 26.135 54.474 1.00 24.50 N -ATOM 2366 CA LEU A1212 28.601 26.037 54.031 1.00 23.75 C -ATOM 2367 C LEU A1212 29.198 27.434 53.811 1.00 21.97 C -ATOM 2368 O LEU A1212 28.564 28.267 53.162 1.00 18.07 O -ATOM 2369 CB LEU A1212 28.708 25.230 52.717 1.00 23.54 C -ATOM 2370 CG LEU A1212 28.606 23.703 52.894 1.00 24.34 C -ATOM 2371 CD1 LEU A1212 27.151 23.239 53.096 1.00 31.15 C -ATOM 2372 CD2 LEU A1212 29.308 22.948 51.742 1.00 25.41 C -ATOM 2373 H LEU A1212 26.552 26.532 53.806 1.00 0.00 H -ATOM 2374 HA LEU A1212 29.203 25.536 54.788 1.00 0.00 H -ATOM 2375 HB3 LEU A1212 29.691 25.439 52.290 1.00 0.00 H -ATOM 2376 HB2 LEU A1212 27.984 25.581 51.979 1.00 0.00 H -ATOM 2377 HG LEU A1212 29.162 23.447 53.797 1.00 0.00 H -ATOM 2378 HD11 LEU A1212 26.899 22.394 52.461 1.00 0.00 H -ATOM 2379 HD12 LEU A1212 26.993 22.921 54.127 1.00 0.00 H -ATOM 2380 HD13 LEU A1212 26.428 24.026 52.881 1.00 0.00 H -ATOM 2381 HD21 LEU A1212 28.667 22.215 51.252 1.00 0.00 H -ATOM 2382 HD22 LEU A1212 29.658 23.620 50.959 1.00 0.00 H -ATOM 2383 HD23 LEU A1212 30.179 22.406 52.112 1.00 0.00 H -ATOM 2384 N ASP A1213 30.419 27.648 54.338 1.00 22.47 N -ATOM 2385 CA ASP A1213 31.191 28.886 54.163 1.00 24.93 C -ATOM 2386 C ASP A1213 32.033 28.813 52.868 1.00 25.34 C -ATOM 2387 O ASP A1213 31.864 27.881 52.078 1.00 21.30 O -ATOM 2388 CB ASP A1213 32.023 29.262 55.423 1.00 24.77 C -ATOM 2389 CG ASP A1213 33.119 28.288 55.880 1.00 28.92 C -ATOM 2390 OD1 ASP A1213 33.523 27.412 55.083 1.00 24.95 O -ATOM 2391 OD2 ASP A1213 33.585 28.476 57.025 1.00 25.10 O1- -ATOM 2392 H ASP A1213 30.881 26.910 54.852 1.00 0.00 H -ATOM 2393 HA ASP A1213 30.493 29.708 54.007 1.00 0.00 H -ATOM 2394 HB3 ASP A1213 31.322 29.354 56.251 1.00 0.00 H -ATOM 2395 HB2 ASP A1213 32.466 30.246 55.298 1.00 0.00 H -ATOM 2396 N GLU A1214 32.937 29.789 52.670 1.00 27.24 N -ATOM 2397 CA GLU A1214 33.823 29.874 51.506 1.00 27.69 C -ATOM 2398 C GLU A1214 34.865 28.739 51.412 1.00 28.35 C -ATOM 2399 O GLU A1214 35.282 28.421 50.299 1.00 26.01 O -ATOM 2400 CB GLU A1214 34.464 31.282 51.394 1.00 27.30 C -ATOM 2401 CG GLU A1214 35.604 31.671 52.372 1.00 33.54 C -ATOM 2402 CD GLU A1214 35.153 32.276 53.706 1.00 43.31 C -ATOM 2403 OE1 GLU A1214 35.726 33.323 54.073 1.00 48.34 O -ATOM 2404 OE2 GLU A1214 34.245 31.698 54.339 1.00 42.31 O1- -ATOM 2405 H GLU A1214 33.074 30.504 53.375 1.00 0.00 H -ATOM 2406 HA GLU A1214 33.176 29.762 50.635 1.00 0.00 H -ATOM 2407 HB3 GLU A1214 33.673 32.032 51.448 1.00 0.00 H -ATOM 2408 HB2 GLU A1214 34.856 31.378 50.380 1.00 0.00 H -ATOM 2409 HG3 GLU A1214 36.226 32.418 51.877 1.00 0.00 H -ATOM 2410 HG2 GLU A1214 36.269 30.832 52.569 1.00 0.00 H -ATOM 2411 N LYS A1215 35.237 28.135 52.554 1.00 27.35 N -ATOM 2412 CA LYS A1215 36.155 26.993 52.637 1.00 27.62 C -ATOM 2413 C LYS A1215 35.432 25.632 52.618 1.00 28.55 C -ATOM 2414 O LYS A1215 36.092 24.609 52.806 1.00 27.91 O -ATOM 2415 CB LYS A1215 37.044 27.140 53.890 1.00 29.38 C -ATOM 2416 CG LYS A1215 37.970 28.366 53.829 0.50 28.35 C -ATOM 2417 CD LYS A1215 39.062 28.338 54.905 0.50 29.20 C -ATOM 2418 CE LYS A1215 39.981 29.565 54.832 0.50 32.08 C -ATOM 2419 NZ LYS A1215 41.059 29.485 55.831 0.50 33.33 N1+ -ATOM 2420 H LYS A1215 34.822 28.430 53.429 1.00 0.00 H -ATOM 2421 HA LYS A1215 36.812 26.996 51.765 1.00 0.00 H -ATOM 2422 HB3 LYS A1215 37.671 26.254 53.991 1.00 0.00 H -ATOM 2423 HB2 LYS A1215 36.429 27.181 54.792 1.00 0.00 H -ATOM 2424 HG3 LYS A1215 37.376 29.272 53.946 1.00 0.00 H -ATOM 2425 HG2 LYS A1215 38.434 28.426 52.844 1.00 0.00 H -ATOM 2426 HD3 LYS A1215 39.656 27.429 54.796 1.00 0.00 H -ATOM 2427 HD2 LYS A1215 38.597 28.285 55.891 1.00 0.00 H -ATOM 2428 HE3 LYS A1215 39.407 30.477 55.000 1.00 0.00 H -ATOM 2429 HE2 LYS A1215 40.430 29.644 53.841 1.00 0.00 H -ATOM 2430 HZ1 LYS A1215 40.658 29.436 56.757 1.00 0.00 H -ATOM 2431 HZ2 LYS A1215 41.617 28.660 55.661 1.00 0.00 H -ATOM 2432 HZ3 LYS A1215 41.644 30.307 55.762 1.00 0.00 H -ATOM 2433 N PHE A1216 34.106 25.634 52.385 1.00 27.86 N -ATOM 2434 CA PHE A1216 33.209 24.471 52.346 1.00 27.71 C -ATOM 2435 C PHE A1216 33.045 23.781 53.717 1.00 26.44 C -ATOM 2436 O PHE A1216 32.649 22.615 53.762 1.00 28.04 O -ATOM 2437 CB PHE A1216 33.609 23.466 51.233 1.00 28.85 C -ATOM 2438 CG PHE A1216 33.685 24.050 49.835 1.00 28.76 C -ATOM 2439 CD1 PHE A1216 32.509 24.238 49.079 1.00 31.53 C -ATOM 2440 CD2 PHE A1216 34.907 24.550 49.338 1.00 29.68 C -ATOM 2441 CE1 PHE A1216 32.580 24.842 47.831 1.00 30.53 C -ATOM 2442 CE2 PHE A1216 34.954 25.164 48.094 1.00 31.76 C -ATOM 2443 CZ PHE A1216 33.796 25.301 47.340 1.00 31.17 C -ATOM 2444 H PHE A1216 33.648 26.526 52.254 1.00 0.00 H -ATOM 2445 HA PHE A1216 32.223 24.866 52.097 1.00 0.00 H -ATOM 2446 HB3 PHE A1216 32.888 22.647 51.201 1.00 0.00 H -ATOM 2447 HB2 PHE A1216 34.566 22.997 51.464 1.00 0.00 H -ATOM 2448 HD1 PHE A1216 31.555 23.907 49.462 1.00 0.00 H -ATOM 2449 HD2 PHE A1216 35.812 24.456 49.920 1.00 0.00 H -ATOM 2450 HE1 PHE A1216 31.685 24.978 47.245 1.00 0.00 H -ATOM 2451 HE2 PHE A1216 35.893 25.538 47.713 1.00 0.00 H -ATOM 2452 HZ PHE A1216 33.836 25.784 46.375 1.00 0.00 H -ATOM 2453 N THR A1217 33.331 24.511 54.811 1.00 25.05 N -ATOM 2454 CA THR A1217 33.151 24.027 56.174 1.00 24.27 C -ATOM 2455 C THR A1217 31.661 24.082 56.540 1.00 23.86 C -ATOM 2456 O THR A1217 31.067 25.162 56.506 1.00 21.43 O -ATOM 2457 CB THR A1217 33.939 24.851 57.224 1.00 24.96 C -ATOM 2458 CG2 THR A1217 33.809 24.339 58.668 1.00 23.33 C -ATOM 2459 OG1 THR A1217 35.312 24.852 56.888 1.00 24.67 O -ATOM 2460 H THR A1217 33.602 25.483 54.715 1.00 0.00 H -ATOM 2461 HA THR A1217 33.513 23.002 56.212 1.00 0.00 H -ATOM 2462 HB THR A1217 33.603 25.884 57.213 1.00 0.00 H -ATOM 2463 HG21 THR A1217 34.445 24.914 59.341 1.00 0.00 H -ATOM 2464 HG22 THR A1217 32.787 24.419 59.039 1.00 0.00 H -ATOM 2465 HG23 THR A1217 34.110 23.294 58.743 1.00 0.00 H -ATOM 2466 HG1 THR A1217 35.414 25.315 56.053 1.00 0.00 H -ATOM 2467 N VAL A1218 31.095 22.910 56.861 1.00 23.52 N -ATOM 2468 CA VAL A1218 29.684 22.768 57.195 1.00 24.91 C -ATOM 2469 C VAL A1218 29.462 23.177 58.662 1.00 24.61 C -ATOM 2470 O VAL A1218 30.045 22.566 59.557 1.00 23.83 O -ATOM 2471 CB VAL A1218 29.166 21.318 56.998 1.00 23.09 C -ATOM 2472 CG1 VAL A1218 27.656 21.191 57.279 1.00 28.13 C -ATOM 2473 CG2 VAL A1218 29.457 20.787 55.585 1.00 24.44 C -ATOM 2474 H VAL A1218 31.655 22.068 56.879 1.00 0.00 H -ATOM 2475 HA VAL A1218 29.110 23.413 56.531 1.00 0.00 H -ATOM 2476 HB VAL A1218 29.683 20.657 57.692 1.00 0.00 H -ATOM 2477 HG11 VAL A1218 27.280 20.212 56.984 1.00 0.00 H -ATOM 2478 HG12 VAL A1218 27.419 21.326 58.335 1.00 0.00 H -ATOM 2479 HG13 VAL A1218 27.092 21.933 56.712 1.00 0.00 H -ATOM 2480 HG21 VAL A1218 29.104 19.762 55.479 1.00 0.00 H -ATOM 2481 HG22 VAL A1218 28.957 21.382 54.823 1.00 0.00 H -ATOM 2482 HG23 VAL A1218 30.524 20.786 55.364 1.00 0.00 H -ATOM 2483 N LYS A1219 28.619 24.198 58.859 1.00 24.35 N -ATOM 2484 CA LYS A1219 28.167 24.682 60.157 1.00 24.95 C -ATOM 2485 C LYS A1219 26.753 24.145 60.390 1.00 25.32 C -ATOM 2486 O LYS A1219 25.900 24.310 59.518 1.00 24.40 O -ATOM 2487 CB LYS A1219 28.100 26.228 60.177 1.00 26.06 C -ATOM 2488 CG LYS A1219 29.349 26.976 59.694 1.00 31.34 C -ATOM 2489 CD LYS A1219 30.603 26.858 60.554 1.00 32.03 C -ATOM 2490 CE LYS A1219 31.749 27.663 59.915 1.00 28.04 C -ATOM 2491 NZ LYS A1219 32.961 27.669 60.745 1.00 26.07 N1+ -ATOM 2492 H LYS A1219 28.190 24.641 58.054 1.00 0.00 H -ATOM 2493 HA LYS A1219 28.832 24.345 60.947 1.00 0.00 H -ATOM 2494 HB3 LYS A1219 27.841 26.569 61.179 1.00 0.00 H -ATOM 2495 HB2 LYS A1219 27.280 26.559 59.537 1.00 0.00 H -ATOM 2496 HG3 LYS A1219 29.097 28.034 59.622 1.00 0.00 H -ATOM 2497 HG2 LYS A1219 29.594 26.640 58.688 1.00 0.00 H -ATOM 2498 HD3 LYS A1219 30.875 25.807 60.633 1.00 0.00 H -ATOM 2499 HD2 LYS A1219 30.400 27.213 61.565 1.00 0.00 H -ATOM 2500 HE3 LYS A1219 31.445 28.698 59.749 1.00 0.00 H -ATOM 2501 HE2 LYS A1219 31.999 27.243 58.939 1.00 0.00 H -ATOM 2502 HZ1 LYS A1219 32.764 28.096 61.643 1.00 0.00 H -ATOM 2503 HZ2 LYS A1219 33.259 26.712 60.894 1.00 0.00 H -ATOM 2504 HZ3 LYS A1219 33.690 28.185 60.273 1.00 0.00 H -ATOM 2505 N VAL A1220 26.502 23.600 61.588 1.00 24.67 N -ATOM 2506 CA VAL A1220 25.150 23.395 62.102 1.00 22.55 C -ATOM 2507 C VAL A1220 24.553 24.777 62.431 1.00 21.02 C -ATOM 2508 O VAL A1220 25.084 25.474 63.294 1.00 21.28 O -ATOM 2509 CB VAL A1220 25.145 22.509 63.379 1.00 25.22 C -ATOM 2510 CG1 VAL A1220 23.765 22.413 64.059 1.00 23.01 C -ATOM 2511 CG2 VAL A1220 25.656 21.090 63.074 1.00 27.05 C -ATOM 2512 H VAL A1220 27.257 23.454 62.246 1.00 0.00 H -ATOM 2513 HA VAL A1220 24.544 22.906 61.336 1.00 0.00 H -ATOM 2514 HB VAL A1220 25.835 22.943 64.106 1.00 0.00 H -ATOM 2515 HG11 VAL A1220 23.793 21.718 64.896 1.00 0.00 H -ATOM 2516 HG12 VAL A1220 23.437 23.371 64.464 1.00 0.00 H -ATOM 2517 HG13 VAL A1220 23.003 22.061 63.363 1.00 0.00 H -ATOM 2518 HG21 VAL A1220 25.689 20.481 63.977 1.00 0.00 H -ATOM 2519 HG22 VAL A1220 25.007 20.589 62.356 1.00 0.00 H -ATOM 2520 HG23 VAL A1220 26.663 21.100 62.657 1.00 0.00 H -ATOM 2521 N ALA A1221 23.505 25.153 61.692 1.00 19.80 N -ATOM 2522 CA ALA A1221 22.828 26.445 61.776 1.00 20.33 C -ATOM 2523 C ALA A1221 21.351 26.221 62.135 1.00 21.57 C -ATOM 2524 O ALA A1221 21.010 25.119 62.560 1.00 20.68 O -ATOM 2525 CB ALA A1221 23.033 27.152 60.431 1.00 23.31 C -ATOM 2526 H ALA A1221 23.121 24.513 61.010 1.00 0.00 H -ATOM 2527 HA ALA A1221 23.258 27.063 62.566 1.00 0.00 H -ATOM 2528 HB1 ALA A1221 22.606 28.152 60.426 1.00 0.00 H -ATOM 2529 HB2 ALA A1221 24.094 27.257 60.200 1.00 0.00 H -ATOM 2530 HB3 ALA A1221 22.582 26.581 59.622 1.00 0.00 H -ATOM 2531 N ASP A1222 20.499 27.255 62.008 1.00 20.74 N -ATOM 2532 CA ASP A1222 19.069 27.224 62.361 1.00 20.59 C -ATOM 2533 C ASP A1222 18.860 26.848 63.844 1.00 21.42 C -ATOM 2534 O ASP A1222 18.170 25.878 64.155 1.00 20.90 O -ATOM 2535 CB ASP A1222 18.279 26.309 61.388 1.00 22.03 C -ATOM 2536 CG ASP A1222 16.770 26.295 61.641 1.00 24.19 C -ATOM 2537 OD1 ASP A1222 16.095 27.311 61.719 1.00 20.68 O -ATOM 2538 OD2 ASP A1222 16.285 25.042 61.867 1.00 29.15 O -ATOM 2539 H ASP A1222 20.835 28.130 61.630 1.00 0.00 H -ATOM 2540 HA ASP A1222 18.709 28.243 62.231 1.00 0.00 H -ATOM 2541 HB3 ASP A1222 18.658 25.294 61.459 1.00 0.00 H -ATOM 2542 HB2 ASP A1222 18.423 26.627 60.359 1.00 0.00 H -ATOM 2543 HD2 ASP A1222 15.342 25.029 62.056 1.00 0.00 H -ATOM 2544 N PHE A1223 19.498 27.597 64.745 1.00 19.20 N -ATOM 2545 CA PHE A1223 19.340 27.382 66.175 1.00 20.98 C -ATOM 2546 C PHE A1223 19.625 28.701 66.888 1.00 21.15 C -ATOM 2547 O PHE A1223 20.335 29.564 66.368 1.00 20.99 O -ATOM 2548 CB PHE A1223 20.224 26.203 66.657 1.00 21.00 C -ATOM 2549 CG PHE A1223 21.688 26.516 66.907 1.00 22.22 C -ATOM 2550 CD1 PHE A1223 22.084 27.045 68.152 1.00 18.37 C -ATOM 2551 CD2 PHE A1223 22.620 26.481 65.850 1.00 25.45 C -ATOM 2552 CE1 PHE A1223 23.381 27.485 68.340 1.00 23.34 C -ATOM 2553 CE2 PHE A1223 23.917 26.929 66.061 1.00 24.47 C -ATOM 2554 CZ PHE A1223 24.296 27.425 67.301 1.00 25.01 C -ATOM 2555 H PHE A1223 20.082 28.371 64.465 1.00 0.00 H -ATOM 2556 HA PHE A1223 18.295 27.135 66.363 1.00 0.00 H -ATOM 2557 HB3 PHE A1223 20.163 25.372 65.956 1.00 0.00 H -ATOM 2558 HB2 PHE A1223 19.805 25.818 67.586 1.00 0.00 H -ATOM 2559 HD1 PHE A1223 21.373 27.143 68.957 1.00 0.00 H -ATOM 2560 HD2 PHE A1223 22.326 26.125 64.874 1.00 0.00 H -ATOM 2561 HE1 PHE A1223 23.662 27.898 69.295 1.00 0.00 H -ATOM 2562 HE2 PHE A1223 24.635 26.921 65.257 1.00 0.00 H -ATOM 2563 HZ PHE A1223 25.301 27.789 67.456 1.00 0.00 H -ATOM 2564 N GLY A1224 19.053 28.805 68.093 1.00 23.44 N -ATOM 2565 CA GLY A1224 19.132 29.982 68.935 1.00 21.93 C -ATOM 2566 C GLY A1224 18.399 31.139 68.255 1.00 20.89 C -ATOM 2567 O GLY A1224 17.242 31.004 67.859 1.00 19.62 O -ATOM 2568 H GLY A1224 18.486 28.039 68.433 1.00 0.00 H -ATOM 2569 HA3 GLY A1224 20.172 30.228 69.162 1.00 0.00 H -ATOM 2570 HA2 GLY A1224 18.633 29.727 69.863 1.00 0.00 H -ATOM 2571 N LEU A1225 19.095 32.273 68.114 1.00 22.37 N -ATOM 2572 CA LEU A1225 18.609 33.470 67.433 1.00 23.03 C -ATOM 2573 C LEU A1225 18.478 33.315 65.902 1.00 22.96 C -ATOM 2574 O LEU A1225 17.777 34.118 65.288 1.00 24.86 O -ATOM 2575 CB LEU A1225 19.524 34.654 67.799 1.00 24.21 C -ATOM 2576 CG LEU A1225 19.679 34.911 69.314 1.00 26.20 C -ATOM 2577 CD1 LEU A1225 20.625 36.094 69.559 1.00 22.16 C -ATOM 2578 CD2 LEU A1225 18.333 35.116 70.034 1.00 25.26 C -ATOM 2579 H LEU A1225 20.046 32.317 68.456 1.00 0.00 H -ATOM 2580 HA LEU A1225 17.610 33.674 67.814 1.00 0.00 H -ATOM 2581 HB3 LEU A1225 19.133 35.560 67.340 1.00 0.00 H -ATOM 2582 HB2 LEU A1225 20.510 34.492 67.362 1.00 0.00 H -ATOM 2583 HG LEU A1225 20.164 34.041 69.758 1.00 0.00 H -ATOM 2584 HD11 LEU A1225 21.273 35.910 70.416 1.00 0.00 H -ATOM 2585 HD12 LEU A1225 21.262 36.289 68.699 1.00 0.00 H -ATOM 2586 HD13 LEU A1225 20.063 37.006 69.748 1.00 0.00 H -ATOM 2587 HD21 LEU A1225 18.411 35.857 70.830 1.00 0.00 H -ATOM 2588 HD22 LEU A1225 17.551 35.451 69.353 1.00 0.00 H -ATOM 2589 HD23 LEU A1225 17.992 34.190 70.495 1.00 0.00 H -ATOM 2590 N ALA A1226 19.110 32.280 65.318 1.00 21.53 N -ATOM 2591 CA ALA A1226 18.994 31.911 63.906 1.00 23.57 C -ATOM 2592 C ALA A1226 17.843 30.923 63.622 1.00 22.82 C -ATOM 2593 O ALA A1226 17.668 30.564 62.460 1.00 23.51 O -ATOM 2594 CB ALA A1226 20.333 31.315 63.439 1.00 22.74 C -ATOM 2595 H ALA A1226 19.669 31.660 65.889 1.00 0.00 H -ATOM 2596 HA ALA A1226 18.808 32.810 63.316 1.00 0.00 H -ATOM 2597 HB1 ALA A1226 20.363 31.214 62.353 1.00 0.00 H -ATOM 2598 HB2 ALA A1226 21.169 31.949 63.731 1.00 0.00 H -ATOM 2599 HB3 ALA A1226 20.509 30.326 63.862 1.00 0.00 H -ATOM 2600 N ARG A1227 17.091 30.482 64.648 1.00 24.15 N -ATOM 2601 CA ARG A1227 15.980 29.531 64.516 1.00 23.39 C -ATOM 2602 C ARG A1227 14.804 30.120 63.707 1.00 21.48 C -ATOM 2603 O ARG A1227 14.340 31.211 64.034 1.00 21.07 O -ATOM 2604 CB ARG A1227 15.535 29.085 65.927 1.00 24.23 C -ATOM 2605 CG ARG A1227 14.419 28.024 65.948 1.00 26.24 C -ATOM 2606 CD ARG A1227 13.703 27.910 67.299 1.00 28.40 C -ATOM 2607 NE ARG A1227 12.790 26.760 67.305 1.00 31.70 N -ATOM 2608 CZ ARG A1227 11.664 26.611 68.022 1.00 33.17 C -ATOM 2609 NH1 ARG A1227 11.233 27.550 68.875 1.00 33.62 N -ATOM 2610 NH2 ARG A1227 10.957 25.485 67.873 1.00 32.07 N1+ -ATOM 2611 H ARG A1227 17.282 30.815 65.583 1.00 0.00 H -ATOM 2612 HA ARG A1227 16.363 28.653 63.994 1.00 0.00 H -ATOM 2613 HB3 ARG A1227 15.202 29.961 66.482 1.00 0.00 H -ATOM 2614 HB2 ARG A1227 16.393 28.697 66.475 1.00 0.00 H -ATOM 2615 HG3 ARG A1227 14.749 27.060 65.561 1.00 0.00 H -ATOM 2616 HG2 ARG A1227 13.639 28.356 65.265 1.00 0.00 H -ATOM 2617 HD3 ARG A1227 13.037 28.772 67.350 1.00 0.00 H -ATOM 2618 HD2 ARG A1227 14.356 27.977 68.169 1.00 0.00 H -ATOM 2619 HE ARG A1227 13.089 25.969 66.744 1.00 0.00 H -ATOM 2620 HH12 ARG A1227 10.380 27.421 69.398 1.00 0.00 H -ATOM 2621 HH11 ARG A1227 11.772 28.400 69.021 1.00 0.00 H -ATOM 2622 HH22 ARG A1227 10.102 25.339 68.389 1.00 0.00 H -ATOM 2623 HH21 ARG A1227 11.280 24.771 67.234 1.00 0.00 H -ATOM 2624 N ASP A1228 14.327 29.370 62.699 1.00 22.80 N -ATOM 2625 CA ASP A1228 13.202 29.738 61.835 1.00 23.17 C -ATOM 2626 C ASP A1228 12.787 28.526 60.967 1.00 22.36 C -ATOM 2627 O ASP A1228 13.423 27.474 61.011 1.00 20.49 O -ATOM 2628 CB ASP A1228 13.545 30.968 60.942 1.00 22.29 C -ATOM 2629 CG ASP A1228 12.356 31.878 60.623 1.00 23.03 C -ATOM 2630 OD1 ASP A1228 12.617 33.019 60.192 1.00 23.65 O -ATOM 2631 OD2 ASP A1228 11.199 31.425 60.750 1.00 19.16 O1- -ATOM 2632 H ASP A1228 14.781 28.495 62.468 1.00 0.00 H -ATOM 2633 HA ASP A1228 12.362 29.964 62.495 1.00 0.00 H -ATOM 2634 HB3 ASP A1228 13.975 30.641 59.995 1.00 0.00 H -ATOM 2635 HB2 ASP A1228 14.298 31.586 61.430 1.00 0.00 H -ATOM 2636 N MET A1229 11.732 28.708 60.160 1.00 23.80 N -ATOM 2637 CA MET A1229 11.387 27.838 59.038 1.00 25.62 C -ATOM 2638 C MET A1229 11.897 28.505 57.756 1.00 23.75 C -ATOM 2639 O MET A1229 11.352 29.534 57.357 1.00 18.82 O -ATOM 2640 CB MET A1229 9.863 27.654 58.946 1.00 25.35 C -ATOM 2641 CG MET A1229 9.221 27.003 60.172 1.00 33.11 C -ATOM 2642 SD MET A1229 7.462 26.652 59.928 1.00 34.46 S -ATOM 2643 CE MET A1229 6.783 28.329 59.831 1.00 37.41 C -ATOM 2644 H MET A1229 11.253 29.601 60.195 1.00 0.00 H -ATOM 2645 HA MET A1229 11.845 26.853 59.146 1.00 0.00 H -ATOM 2646 HB3 MET A1229 9.627 27.052 58.067 1.00 0.00 H -ATOM 2647 HB2 MET A1229 9.391 28.622 58.782 1.00 0.00 H -ATOM 2648 HG3 MET A1229 9.334 27.636 61.052 1.00 0.00 H -ATOM 2649 HG2 MET A1229 9.725 26.062 60.394 1.00 0.00 H -ATOM 2650 HE1 MET A1229 5.695 28.301 59.806 1.00 0.00 H -ATOM 2651 HE2 MET A1229 7.093 28.919 60.693 1.00 0.00 H -ATOM 2652 HE3 MET A1229 7.120 28.825 58.923 1.00 0.00 H -ATOM 2653 N TYR A1230 12.922 27.903 57.140 1.00 24.16 N -ATOM 2654 CA TYR A1230 13.537 28.364 55.893 1.00 27.37 C -ATOM 2655 C TYR A1230 13.034 27.596 54.655 1.00 29.84 C -ATOM 2656 O TYR A1230 13.394 27.985 53.545 1.00 29.46 O -ATOM 2657 CB TYR A1230 15.070 28.281 56.028 1.00 25.36 C -ATOM 2658 CG TYR A1230 15.643 29.182 57.106 1.00 23.59 C -ATOM 2659 CD1 TYR A1230 15.767 30.565 56.859 1.00 21.21 C -ATOM 2660 CD2 TYR A1230 16.052 28.653 58.349 1.00 23.73 C -ATOM 2661 CE1 TYR A1230 16.303 31.417 57.841 1.00 25.89 C -ATOM 2662 CE2 TYR A1230 16.601 29.505 59.325 1.00 20.89 C -ATOM 2663 CZ TYR A1230 16.728 30.882 59.070 1.00 22.11 C -ATOM 2664 OH TYR A1230 17.289 31.694 60.006 1.00 22.85 O -ATOM 2665 H TYR A1230 13.325 27.061 57.537 1.00 0.00 H -ATOM 2666 HA TYR A1230 13.281 29.411 55.724 1.00 0.00 H -ATOM 2667 HB3 TYR A1230 15.529 28.582 55.087 1.00 0.00 H -ATOM 2668 HB2 TYR A1230 15.390 27.254 56.204 1.00 0.00 H -ATOM 2669 HD1 TYR A1230 15.458 30.974 55.910 1.00 0.00 H -ATOM 2670 HD2 TYR A1230 15.963 27.596 58.552 1.00 0.00 H -ATOM 2671 HE1 TYR A1230 16.402 32.474 57.641 1.00 0.00 H -ATOM 2672 HE2 TYR A1230 16.945 29.103 60.264 1.00 0.00 H -ATOM 2673 HH TYR A1230 17.498 31.233 60.827 1.00 0.00 H -ATOM 2674 N ASP A1231 12.193 26.563 54.848 1.00 32.89 N -ATOM 2675 CA ASP A1231 11.484 25.860 53.779 1.00 33.69 C -ATOM 2676 C ASP A1231 10.221 25.239 54.393 1.00 34.77 C -ATOM 2677 O ASP A1231 10.275 24.125 54.912 1.00 38.57 O -ATOM 2678 CB ASP A1231 12.373 24.834 53.027 1.00 32.78 C -ATOM 2679 CG ASP A1231 11.722 24.201 51.784 1.00 35.21 C -ATOM 2680 OD1 ASP A1231 10.525 24.455 51.526 1.00 35.06 O -ATOM 2681 OD2 ASP A1231 12.453 23.452 51.103 1.00 38.90 O1- -ATOM 2682 H ASP A1231 11.953 26.292 55.791 1.00 0.00 H -ATOM 2683 HA ASP A1231 11.160 26.609 53.054 1.00 0.00 H -ATOM 2684 HB3 ASP A1231 12.672 24.037 53.709 1.00 0.00 H -ATOM 2685 HB2 ASP A1231 13.277 25.343 52.695 1.00 0.00 H -ATOM 2686 N LYS A1232 9.111 25.991 54.305 1.00 37.28 N -ATOM 2687 CA LYS A1232 7.808 25.682 54.898 1.00 38.56 C -ATOM 2688 C LYS A1232 7.076 24.442 54.342 1.00 38.53 C -ATOM 2689 O LYS A1232 6.105 24.027 54.976 1.00 37.35 O -ATOM 2690 CB LYS A1232 6.916 26.937 54.828 1.00 39.85 C -ATOM 2691 CG LYS A1232 7.420 28.081 55.729 1.00 42.70 C -ATOM 2692 CD LYS A1232 6.479 29.294 55.784 1.00 44.21 C -ATOM 2693 CE LYS A1232 6.335 30.031 54.443 1.00 49.04 C -ATOM 2694 NZ LYS A1232 5.465 31.212 54.574 1.00 46.82 N1+ -ATOM 2695 H LYS A1232 9.170 26.879 53.829 1.00 0.00 H -ATOM 2696 HA LYS A1232 7.985 25.475 55.953 1.00 0.00 H -ATOM 2697 HB3 LYS A1232 5.904 26.685 55.150 1.00 0.00 H -ATOM 2698 HB2 LYS A1232 6.833 27.269 53.792 1.00 0.00 H -ATOM 2699 HG3 LYS A1232 8.409 28.408 55.404 1.00 0.00 H -ATOM 2700 HG2 LYS A1232 7.553 27.701 56.742 1.00 0.00 H -ATOM 2701 HD3 LYS A1232 6.853 29.987 56.536 1.00 0.00 H -ATOM 2702 HD2 LYS A1232 5.497 28.972 56.134 1.00 0.00 H -ATOM 2703 HE3 LYS A1232 5.908 29.377 53.683 1.00 0.00 H -ATOM 2704 HE2 LYS A1232 7.312 30.355 54.082 1.00 0.00 H -ATOM 2705 HZ1 LYS A1232 5.861 31.852 55.247 1.00 0.00 H -ATOM 2706 HZ2 LYS A1232 5.388 31.674 53.679 1.00 0.00 H -ATOM 2707 HZ3 LYS A1232 4.547 30.925 54.882 1.00 0.00 H -ATOM 2708 N GLU A1233 7.541 23.849 53.221 1.00 38.11 N -ATOM 2709 CA GLU A1233 7.009 22.592 52.669 1.00 37.66 C -ATOM 2710 C GLU A1233 7.081 21.423 53.671 1.00 36.02 C -ATOM 2711 O GLU A1233 6.150 20.622 53.739 1.00 36.08 O -ATOM 2712 CB GLU A1233 7.739 22.230 51.349 1.00 39.26 C -ATOM 2713 CG GLU A1233 7.249 20.917 50.682 1.00 41.02 C -ATOM 2714 CD GLU A1233 8.046 20.489 49.447 1.00 43.14 C -ATOM 2715 OE1 GLU A1233 8.537 21.380 48.721 1.00 47.19 O -ATOM 2716 OE2 GLU A1233 8.145 19.257 49.247 1.00 48.12 O1- -ATOM 2717 H GLU A1233 8.350 24.233 52.748 1.00 0.00 H -ATOM 2718 HA GLU A1233 5.956 22.760 52.437 1.00 0.00 H -ATOM 2719 HB3 GLU A1233 8.812 22.159 51.538 1.00 0.00 H -ATOM 2720 HB2 GLU A1233 7.619 23.054 50.644 1.00 0.00 H -ATOM 2721 HG3 GLU A1233 6.201 21.013 50.398 1.00 0.00 H -ATOM 2722 HG2 GLU A1233 7.306 20.082 51.380 1.00 0.00 H -ATOM 2723 N TYR A1234 8.193 21.361 54.418 1.00 34.63 N -ATOM 2724 CA TYR A1234 8.549 20.250 55.295 1.00 33.62 C -ATOM 2725 C TYR A1234 8.120 20.444 56.757 1.00 32.54 C -ATOM 2726 O TYR A1234 8.556 19.655 57.590 1.00 30.89 O -ATOM 2727 CB TYR A1234 10.064 19.996 55.155 1.00 33.50 C -ATOM 2728 CG TYR A1234 10.449 19.604 53.741 1.00 34.32 C -ATOM 2729 CD1 TYR A1234 11.082 20.536 52.893 1.00 36.60 C -ATOM 2730 CD2 TYR A1234 10.106 18.328 53.247 1.00 35.71 C -ATOM 2731 CE1 TYR A1234 11.366 20.193 51.558 1.00 34.30 C -ATOM 2732 CE2 TYR A1234 10.381 17.989 51.909 1.00 36.01 C -ATOM 2733 CZ TYR A1234 11.010 18.925 51.063 1.00 36.07 C -ATOM 2734 OH TYR A1234 11.266 18.609 49.761 1.00 35.03 O -ATOM 2735 H TYR A1234 8.895 22.080 54.311 1.00 0.00 H -ATOM 2736 HA TYR A1234 8.033 19.349 54.956 1.00 0.00 H -ATOM 2737 HB3 TYR A1234 10.386 19.198 55.821 1.00 0.00 H -ATOM 2738 HB2 TYR A1234 10.626 20.882 55.457 1.00 0.00 H -ATOM 2739 HD1 TYR A1234 11.334 21.522 53.256 1.00 0.00 H -ATOM 2740 HD2 TYR A1234 9.609 17.613 53.886 1.00 0.00 H -ATOM 2741 HE1 TYR A1234 11.835 20.916 50.908 1.00 0.00 H -ATOM 2742 HE2 TYR A1234 10.104 17.014 51.535 1.00 0.00 H -ATOM 2743 HH TYR A1234 10.660 17.941 49.428 1.00 0.00 H -ATOM 2744 N TYR A1235 7.269 21.442 57.050 1.00 29.90 N -ATOM 2745 CA TYR A1235 6.729 21.692 58.388 1.00 29.98 C -ATOM 2746 C TYR A1235 5.203 21.564 58.363 1.00 29.90 C -ATOM 2747 O TYR A1235 4.565 22.034 57.421 1.00 27.63 O -ATOM 2748 CB TYR A1235 7.157 23.083 58.882 1.00 26.55 C -ATOM 2749 CG TYR A1235 8.655 23.242 59.050 1.00 25.33 C -ATOM 2750 CD1 TYR A1235 9.438 23.626 57.946 1.00 24.34 C -ATOM 2751 CD2 TYR A1235 9.272 22.983 60.290 1.00 21.36 C -ATOM 2752 CE1 TYR A1235 10.833 23.738 58.066 1.00 26.93 C -ATOM 2753 CE2 TYR A1235 10.669 23.102 60.415 1.00 22.74 C -ATOM 2754 CZ TYR A1235 11.448 23.469 59.299 1.00 22.65 C -ATOM 2755 OH TYR A1235 12.801 23.558 59.398 1.00 23.98 O -ATOM 2756 H TYR A1235 6.924 22.041 56.312 1.00 0.00 H -ATOM 2757 HA TYR A1235 7.120 20.961 59.095 1.00 0.00 H -ATOM 2758 HB3 TYR A1235 6.694 23.269 59.848 1.00 0.00 H -ATOM 2759 HB2 TYR A1235 6.789 23.860 58.210 1.00 0.00 H -ATOM 2760 HD1 TYR A1235 8.962 23.805 56.997 1.00 0.00 H -ATOM 2761 HD2 TYR A1235 8.681 22.683 61.142 1.00 0.00 H -ATOM 2762 HE1 TYR A1235 11.434 24.018 57.213 1.00 0.00 H -ATOM 2763 HE2 TYR A1235 11.134 22.893 61.367 1.00 0.00 H -ATOM 2764 HH TYR A1235 13.099 23.462 60.317 1.00 0.00 H -ATOM 2765 N SER A1236 4.657 20.926 59.411 1.00 33.34 N -ATOM 2766 CA SER A1236 3.235 20.616 59.554 1.00 35.58 C -ATOM 2767 C SER A1236 2.772 20.914 60.984 1.00 36.74 C -ATOM 2768 O SER A1236 3.483 20.592 61.934 1.00 35.67 O -ATOM 2769 CB SER A1236 3.013 19.134 59.201 1.00 37.05 C -ATOM 2770 OG SER A1236 3.048 18.980 57.799 1.00 42.77 O -ATOM 2771 H SER A1236 5.256 20.574 60.147 1.00 0.00 H -ATOM 2772 HA SER A1236 2.640 21.240 58.883 1.00 0.00 H -ATOM 2773 HB3 SER A1236 2.034 18.794 59.544 1.00 0.00 H -ATOM 2774 HB2 SER A1236 3.759 18.489 59.668 1.00 0.00 H -ATOM 2775 HG SER A1236 3.898 19.295 57.478 1.00 0.00 H -ATOM 2776 N VAL A1237 1.582 21.521 61.105 1.00 39.25 N -ATOM 2777 CA VAL A1237 1.022 21.988 62.372 1.00 40.56 C -ATOM 2778 C VAL A1237 0.196 20.884 63.057 1.00 41.12 C -ATOM 2779 O VAL A1237 -0.765 20.429 62.439 1.00 41.18 O -ATOM 2780 CB VAL A1237 0.091 23.215 62.143 1.00 41.44 C -ATOM 2781 CG1 VAL A1237 -0.656 23.676 63.411 1.00 42.74 C -ATOM 2782 CG2 VAL A1237 0.873 24.409 61.575 1.00 42.10 C -ATOM 2783 H VAL A1237 1.037 21.725 60.280 1.00 0.00 H -ATOM 2784 HA VAL A1237 1.833 22.300 63.025 1.00 0.00 H -ATOM 2785 HB VAL A1237 -0.660 22.948 61.397 1.00 0.00 H -ATOM 2786 HG11 VAL A1237 -1.155 24.633 63.255 1.00 0.00 H -ATOM 2787 HG12 VAL A1237 -1.426 22.970 63.723 1.00 0.00 H -ATOM 2788 HG13 VAL A1237 0.047 23.794 64.232 1.00 0.00 H -ATOM 2789 HG21 VAL A1237 0.204 25.230 61.317 1.00 0.00 H -ATOM 2790 HG22 VAL A1237 1.577 24.780 62.318 1.00 0.00 H -ATOM 2791 HG23 VAL A1237 1.431 24.150 60.675 1.00 0.00 H -ATOM 2792 N HIS A1238 0.567 20.547 64.311 1.00 41.00 N -ATOM 2793 CA HIS A1238 -0.111 19.714 65.333 1.00 41.66 C -ATOM 2794 C HIS A1238 0.909 19.354 66.453 1.00 41.11 C -ATOM 2795 O HIS A1238 1.891 20.090 66.537 0.00 42.33 O -ATOM 2796 CB HIS A1238 -1.003 18.593 64.726 0.00 42.30 C -ATOM 2797 CG HIS A1238 -2.469 18.899 64.945 0.00 42.34 C -ATOM 2798 CD2 HIS A1238 -3.388 19.553 64.153 0.00 42.25 C -ATOM 2799 ND1 HIS A1238 -3.144 18.610 66.119 0.00 42.26 N -ATOM 2800 CE1 HIS A1238 -4.379 19.102 66.004 0.00 42.25 C -ATOM 2801 NE2 HIS A1238 -4.598 19.691 64.837 0.00 42.23 N -ATOM 2802 H HIS A1238 1.405 20.987 64.669 1.00 0.00 H -ATOM 2803 HA HIS A1238 -0.774 20.420 65.837 1.00 0.00 H -ATOM 2804 HB3 HIS A1238 -0.747 17.596 65.037 1.00 0.00 H -ATOM 2805 HB2 HIS A1238 -0.850 18.456 63.661 1.00 0.00 H -ATOM 2806 HD2 HIS A1238 -3.267 19.962 63.161 1.00 0.00 H -ATOM 2807 HD1 HIS A1238 -2.777 18.120 66.923 1.00 0.00 H -ATOM 2808 HE1 HIS A1238 -5.125 19.024 66.782 1.00 0.00 H -ATOM 2809 N ASN A1239 0.789 18.367 67.374 1.00 74.05 N -ATOM 2810 CA ASN A1239 -0.188 17.307 67.701 1.00 62.87 C -ATOM 2811 C ASN A1239 -1.348 17.755 68.611 1.00 59.18 C -ATOM 2812 O ASN A1239 -2.245 16.942 68.822 1.00 59.42 O -ATOM 2813 CB ASN A1239 0.537 16.068 68.290 1.00 0.00 C -ATOM 2814 CG ASN A1239 1.588 15.459 67.350 1.00 0.00 C -ATOM 2815 OD1 ASN A1239 2.651 16.033 67.128 1.00 0.00 O -ATOM 2816 ND2 ASN A1239 1.297 14.276 66.807 1.00 0.00 N -ATOM 2817 HB2 ASN A1239 1.009 16.296 69.241 1.00 0.00 H -ATOM 2818 HB3 ASN A1239 -0.195 15.289 68.514 1.00 0.00 H -ATOM 2819 HD22 ASN A1239 1.980 13.809 66.229 1.00 0.00 H -ATOM 2820 HD21 ASN A1239 0.422 13.816 67.010 1.00 0.00 H -ATOM 2821 H ASN A1239 1.577 18.333 68.006 1.00 0.00 H -ATOM 2822 HA ASN A1239 -0.689 16.907 66.836 1.00 0.00 H -ATOM 2823 N LYS A1240 -1.374 19.028 69.043 1.00 61.02 N -ATOM 2824 CA LYS A1240 -2.544 19.729 69.613 1.00 50.85 C -ATOM 2825 C LYS A1240 -2.266 21.240 69.804 1.00 46.91 C -ATOM 2826 O LYS A1240 -3.151 21.970 70.246 1.00 43.18 O -ATOM 2827 CB LYS A1240 -3.050 19.063 70.932 1.00 0.00 C -ATOM 2828 CG LYS A1240 -4.442 19.547 71.397 1.00 0.00 C -ATOM 2829 CD LYS A1240 -5.169 18.565 72.328 1.00 0.00 C -ATOM 2830 CE LYS A1240 -6.578 19.059 72.693 1.00 0.00 C -ATOM 2831 NZ LYS A1240 -7.297 18.082 73.529 1.00 0.00 N1+ -ATOM 2832 HB2 LYS A1240 -3.139 17.989 70.794 1.00 0.00 H -ATOM 2833 HB3 LYS A1240 -2.318 19.189 71.731 1.00 0.00 H -ATOM 2834 HG2 LYS A1240 -4.346 20.501 71.915 1.00 0.00 H -ATOM 2835 HG3 LYS A1240 -5.068 19.733 70.523 1.00 0.00 H -ATOM 2836 HD2 LYS A1240 -5.238 17.588 71.847 1.00 0.00 H -ATOM 2837 HD3 LYS A1240 -4.580 18.421 73.235 1.00 0.00 H -ATOM 2838 HE2 LYS A1240 -6.518 20.007 73.229 1.00 0.00 H -ATOM 2839 HE3 LYS A1240 -7.163 19.237 71.790 1.00 0.00 H -ATOM 2840 HZ1 LYS A1240 -6.783 17.926 74.384 1.00 0.00 H -ATOM 2841 HZ2 LYS A1240 -8.216 18.440 73.751 1.00 0.00 H -ATOM 2842 HZ3 LYS A1240 -7.389 17.210 73.027 1.00 0.00 H -ATOM 2843 H LYS A1240 -0.582 19.610 68.817 1.00 0.00 H -ATOM 2844 HA LYS A1240 -3.340 19.662 68.869 1.00 0.00 H -ATOM 2845 N THR A1241 -1.031 21.680 69.520 1.00 44.45 N -ATOM 2846 CA THR A1241 -0.399 22.829 70.168 1.00 43.20 C -ATOM 2847 C THR A1241 -0.160 24.042 69.247 1.00 43.73 C -ATOM 2848 O THR A1241 0.156 25.110 69.772 1.00 43.89 O -ATOM 2849 CB THR A1241 0.990 22.370 70.678 1.00 42.84 C -ATOM 2850 CG2 THR A1241 0.902 21.286 71.766 0.50 42.21 C -ATOM 2851 OG1 THR A1241 1.775 21.905 69.592 0.50 37.75 O -ATOM 2852 HA THR A1241 -0.994 23.167 71.019 1.00 0.00 H -ATOM 2853 HB THR A1241 1.523 23.219 71.110 1.00 0.00 H -ATOM 2854 HG21 THR A1241 1.893 20.933 72.052 1.00 0.00 H -ATOM 2855 HG22 THR A1241 0.428 21.683 72.664 1.00 0.00 H -ATOM 2856 HG23 THR A1241 0.313 20.427 71.449 1.00 0.00 H -ATOM 2857 HG1 THR A1241 2.513 21.385 69.926 1.00 0.00 H -ATOM 2858 H THR A1241 -0.367 21.058 69.085 1.00 0.00 H -ATOM 2859 N GLY A1242 -0.298 23.881 67.920 1.00 43.22 N -ATOM 2860 CA GLY A1242 -0.076 24.957 66.951 1.00 42.48 C -ATOM 2861 C GLY A1242 1.392 25.061 66.491 1.00 42.09 C -ATOM 2862 O GLY A1242 1.682 25.892 65.629 1.00 42.79 O -ATOM 2863 H GLY A1242 -0.564 22.977 67.556 1.00 0.00 H -ATOM 2864 HA3 GLY A1242 -0.385 25.919 67.362 1.00 0.00 H -ATOM 2865 HA2 GLY A1242 -0.719 24.780 66.091 1.00 0.00 H -ATOM 2866 N ALA A1243 2.307 24.237 67.039 1.00 40.33 N -ATOM 2867 CA ALA A1243 3.721 24.182 66.665 1.00 39.42 C -ATOM 2868 C ALA A1243 3.916 23.589 65.262 1.00 38.36 C -ATOM 2869 O ALA A1243 3.306 22.567 64.950 1.00 38.23 O -ATOM 2870 CB ALA A1243 4.479 23.341 67.705 1.00 38.63 C -ATOM 2871 H ALA A1243 2.011 23.570 67.737 1.00 0.00 H -ATOM 2872 HA ALA A1243 4.121 25.197 66.685 1.00 0.00 H -ATOM 2873 HB1 ALA A1243 5.547 23.310 67.488 1.00 0.00 H -ATOM 2874 HB2 ALA A1243 4.360 23.757 68.706 1.00 0.00 H -ATOM 2875 HB3 ALA A1243 4.117 22.311 67.731 1.00 0.00 H -ATOM 2876 N LYS A1244 4.783 24.231 64.464 1.00 37.49 N -ATOM 2877 CA LYS A1244 5.151 23.803 63.117 1.00 34.42 C -ATOM 2878 C LYS A1244 6.306 22.797 63.228 1.00 32.10 C -ATOM 2879 O LYS A1244 7.431 23.194 63.532 1.00 33.84 O -ATOM 2880 CB LYS A1244 5.562 25.024 62.269 1.00 35.96 C -ATOM 2881 CG LYS A1244 4.449 26.037 61.949 0.00 35.88 C -ATOM 2882 CD LYS A1244 4.172 27.044 63.077 0.00 36.10 C -ATOM 2883 CE LYS A1244 3.218 28.165 62.653 0.00 36.13 C -ATOM 2884 NZ LYS A1244 2.970 29.094 63.768 0.00 36.03 N1+ -ATOM 2885 H LYS A1244 5.260 25.052 64.808 1.00 0.00 H -ATOM 2886 HA LYS A1244 4.296 23.324 62.634 1.00 0.00 H -ATOM 2887 HB3 LYS A1244 5.912 24.642 61.313 1.00 0.00 H -ATOM 2888 HB2 LYS A1244 6.417 25.540 62.710 1.00 0.00 H -ATOM 2889 HG3 LYS A1244 3.540 25.505 61.683 1.00 0.00 H -ATOM 2890 HG2 LYS A1244 4.727 26.586 61.052 1.00 0.00 H -ATOM 2891 HD3 LYS A1244 5.113 27.472 63.423 1.00 0.00 H -ATOM 2892 HD2 LYS A1244 3.733 26.531 63.931 1.00 0.00 H -ATOM 2893 HE3 LYS A1244 2.265 27.746 62.327 1.00 0.00 H -ATOM 2894 HE2 LYS A1244 3.634 28.723 61.812 1.00 0.00 H -ATOM 2895 HZ1 LYS A1244 3.841 29.512 64.063 1.00 0.00 H -ATOM 2896 HZ2 LYS A1244 2.331 29.818 63.470 1.00 0.00 H -ATOM 2897 HZ3 LYS A1244 2.563 28.586 64.541 1.00 0.00 H -ATOM 2898 N LEU A1245 5.983 21.512 63.035 1.00 29.39 N -ATOM 2899 CA LEU A1245 6.860 20.385 63.332 1.00 27.18 C -ATOM 2900 C LEU A1245 7.446 19.781 62.037 1.00 23.84 C -ATOM 2901 O LEU A1245 6.670 19.491 61.125 1.00 22.35 O -ATOM 2902 CB LEU A1245 6.006 19.320 64.056 1.00 26.76 C -ATOM 2903 CG LEU A1245 5.578 19.662 65.503 1.00 28.98 C -ATOM 2904 CD1 LEU A1245 4.898 18.443 66.157 1.00 30.48 C -ATOM 2905 CD2 LEU A1245 6.728 20.191 66.385 1.00 30.71 C -ATOM 2906 H LEU A1245 5.034 21.270 62.776 1.00 0.00 H -ATOM 2907 HA LEU A1245 7.646 20.725 63.999 1.00 0.00 H -ATOM 2908 HB3 LEU A1245 6.569 18.394 64.087 1.00 0.00 H -ATOM 2909 HB2 LEU A1245 5.119 19.085 63.466 1.00 0.00 H -ATOM 2910 HG LEU A1245 4.829 20.451 65.444 1.00 0.00 H -ATOM 2911 HD11 LEU A1245 3.959 18.719 66.629 1.00 0.00 H -ATOM 2912 HD12 LEU A1245 4.674 17.657 65.436 1.00 0.00 H -ATOM 2913 HD13 LEU A1245 5.515 17.996 66.936 1.00 0.00 H -ATOM 2914 HD21 LEU A1245 6.614 19.902 67.430 1.00 0.00 H -ATOM 2915 HD22 LEU A1245 7.697 19.817 66.054 1.00 0.00 H -ATOM 2916 HD23 LEU A1245 6.763 21.280 66.360 1.00 0.00 H -ATOM 2917 N PRO A1246 8.785 19.565 61.979 1.00 20.79 N -ATOM 2918 CA PRO A1246 9.446 18.875 60.854 1.00 20.41 C -ATOM 2919 C PRO A1246 9.303 17.337 60.935 1.00 19.46 C -ATOM 2920 O PRO A1246 10.283 16.643 61.200 1.00 17.63 O -ATOM 2921 CB PRO A1246 10.901 19.356 60.980 1.00 17.11 C -ATOM 2922 CG PRO A1246 11.112 19.474 62.480 1.00 18.46 C -ATOM 2923 CD PRO A1246 9.771 19.990 62.979 1.00 19.59 C -ATOM 2924 HA PRO A1246 9.036 19.207 59.907 1.00 0.00 H -ATOM 2925 HB3 PRO A1246 10.997 20.337 60.517 1.00 0.00 H -ATOM 2926 HB2 PRO A1246 11.630 18.701 60.502 1.00 0.00 H -ATOM 2927 HG3 PRO A1246 11.950 20.106 62.767 1.00 0.00 H -ATOM 2928 HG2 PRO A1246 11.286 18.484 62.897 1.00 0.00 H -ATOM 2929 HD2 PRO A1246 9.558 19.599 63.975 1.00 0.00 H -ATOM 2930 HD3 PRO A1246 9.781 21.080 63.025 1.00 0.00 H -ATOM 2931 N VAL A1247 8.068 16.841 60.752 1.00 19.42 N -ATOM 2932 CA VAL A1247 7.639 15.482 61.103 1.00 22.57 C -ATOM 2933 C VAL A1247 8.404 14.308 60.453 1.00 21.17 C -ATOM 2934 O VAL A1247 8.465 13.251 61.077 1.00 24.32 O -ATOM 2935 CB VAL A1247 6.121 15.272 60.859 1.00 19.67 C -ATOM 2936 CG1 VAL A1247 5.260 16.192 61.739 1.00 24.46 C -ATOM 2937 CG2 VAL A1247 5.691 15.369 59.389 1.00 27.24 C -ATOM 2938 H VAL A1247 7.320 17.480 60.518 1.00 0.00 H -ATOM 2939 HA VAL A1247 7.808 15.381 62.173 1.00 0.00 H -ATOM 2940 HB VAL A1247 5.872 14.260 61.178 1.00 0.00 H -ATOM 2941 HG11 VAL A1247 4.201 15.963 61.619 1.00 0.00 H -ATOM 2942 HG12 VAL A1247 5.503 16.073 62.795 1.00 0.00 H -ATOM 2943 HG13 VAL A1247 5.394 17.241 61.482 1.00 0.00 H -ATOM 2944 HG21 VAL A1247 4.612 15.243 59.315 1.00 0.00 H -ATOM 2945 HG22 VAL A1247 5.942 16.338 58.958 1.00 0.00 H -ATOM 2946 HG23 VAL A1247 6.144 14.592 58.775 1.00 0.00 H -ATOM 2947 N LYS A1248 8.996 14.503 59.261 1.00 22.89 N -ATOM 2948 CA LYS A1248 9.779 13.480 58.554 1.00 22.72 C -ATOM 2949 C LYS A1248 11.264 13.420 58.966 1.00 23.04 C -ATOM 2950 O LYS A1248 11.982 12.554 58.470 1.00 22.49 O -ATOM 2951 CB LYS A1248 9.610 13.662 57.036 1.00 23.75 C -ATOM 2952 CG LYS A1248 8.159 13.433 56.579 1.00 26.56 C -ATOM 2953 CD LYS A1248 8.037 13.330 55.061 1.00 25.77 C -ATOM 2954 CE LYS A1248 6.584 13.238 54.591 1.00 28.15 C -ATOM 2955 NZ LYS A1248 6.508 13.090 53.130 1.00 28.35 N1+ -ATOM 2956 H LYS A1248 8.898 15.395 58.793 1.00 0.00 H -ATOM 2957 HA LYS A1248 9.371 12.499 58.801 1.00 0.00 H -ATOM 2958 HB3 LYS A1248 10.252 12.953 56.516 1.00 0.00 H -ATOM 2959 HB2 LYS A1248 9.948 14.650 56.727 1.00 0.00 H -ATOM 2960 HG3 LYS A1248 7.528 14.246 56.936 1.00 0.00 H -ATOM 2961 HG2 LYS A1248 7.767 12.521 57.031 1.00 0.00 H -ATOM 2962 HD3 LYS A1248 8.562 12.435 54.747 1.00 0.00 H -ATOM 2963 HD2 LYS A1248 8.537 14.175 54.585 1.00 0.00 H -ATOM 2964 HE3 LYS A1248 6.045 14.138 54.884 1.00 0.00 H -ATOM 2965 HE2 LYS A1248 6.078 12.391 55.056 1.00 0.00 H -ATOM 2966 HZ1 LYS A1248 6.915 12.206 52.854 1.00 0.00 H -ATOM 2967 HZ2 LYS A1248 5.538 13.104 52.846 1.00 0.00 H -ATOM 2968 HZ3 LYS A1248 7.010 13.843 52.675 1.00 0.00 H -ATOM 2969 N TRP A1249 11.693 14.301 59.881 1.00 22.62 N -ATOM 2970 CA TRP A1249 12.995 14.253 60.549 1.00 22.15 C -ATOM 2971 C TRP A1249 12.858 13.874 62.026 1.00 19.90 C -ATOM 2972 O TRP A1249 13.867 13.528 62.634 1.00 21.73 O -ATOM 2973 CB TRP A1249 13.711 15.607 60.410 1.00 22.90 C -ATOM 2974 CG TRP A1249 14.271 15.880 59.050 1.00 21.96 C -ATOM 2975 CD1 TRP A1249 15.571 15.749 58.701 1.00 20.76 C -ATOM 2976 CD2 TRP A1249 13.559 16.233 57.826 1.00 17.78 C -ATOM 2977 CE2 TRP A1249 14.500 16.267 56.753 1.00 20.91 C -ATOM 2978 CE3 TRP A1249 12.208 16.504 57.505 1.00 15.93 C -ATOM 2979 NE1 TRP A1249 15.710 15.994 57.351 1.00 21.52 N -ATOM 2980 CZ2 TRP A1249 14.116 16.531 55.427 1.00 19.51 C -ATOM 2981 CZ3 TRP A1249 11.810 16.753 56.178 1.00 23.61 C -ATOM 2982 CH2 TRP A1249 12.760 16.764 55.141 1.00 20.37 C -ATOM 2983 H TRP A1249 11.055 15.010 60.219 1.00 0.00 H -ATOM 2984 HA TRP A1249 13.637 13.491 60.107 1.00 0.00 H -ATOM 2985 HB3 TRP A1249 14.541 15.676 61.116 1.00 0.00 H -ATOM 2986 HB2 TRP A1249 13.023 16.411 60.672 1.00 0.00 H -ATOM 2987 HD1 TRP A1249 16.367 15.480 59.381 1.00 0.00 H -ATOM 2988 HE3 TRP A1249 11.461 16.500 58.285 1.00 0.00 H -ATOM 2989 HE1 TRP A1249 16.605 15.956 56.867 1.00 0.00 H -ATOM 2990 HZ2 TRP A1249 14.847 16.545 54.634 1.00 0.00 H -ATOM 2991 HZ3 TRP A1249 10.769 16.928 55.955 1.00 0.00 H -ATOM 2992 HH2 TRP A1249 12.443 16.954 54.128 1.00 0.00 H -ATOM 2993 N MET A1250 11.639 13.950 62.585 1.00 18.65 N -ATOM 2994 CA MET A1250 11.380 13.701 63.997 1.00 20.45 C -ATOM 2995 C MET A1250 11.472 12.222 64.377 1.00 22.46 C -ATOM 2996 O MET A1250 11.068 11.352 63.604 1.00 18.45 O -ATOM 2997 CB MET A1250 9.997 14.257 64.366 1.00 19.32 C -ATOM 2998 CG MET A1250 10.021 15.775 64.554 1.00 21.10 C -ATOM 2999 SD MET A1250 8.400 16.560 64.667 1.00 21.27 S -ATOM 3000 CE MET A1250 7.727 15.769 66.145 1.00 19.18 C -ATOM 3001 H MET A1250 10.846 14.227 62.025 1.00 0.00 H -ATOM 3002 HA MET A1250 12.140 14.241 64.562 1.00 0.00 H -ATOM 3003 HB3 MET A1250 9.666 13.809 65.304 1.00 0.00 H -ATOM 3004 HB2 MET A1250 9.258 13.971 63.619 1.00 0.00 H -ATOM 3005 HG3 MET A1250 10.564 16.251 63.740 1.00 0.00 H -ATOM 3006 HG2 MET A1250 10.572 16.008 65.460 1.00 0.00 H -ATOM 3007 HE1 MET A1250 6.714 16.119 66.335 1.00 0.00 H -ATOM 3008 HE2 MET A1250 7.684 14.689 66.014 1.00 0.00 H -ATOM 3009 HE3 MET A1250 8.341 15.997 67.015 1.00 0.00 H -ATOM 3010 N ALA A1251 11.940 11.993 65.613 1.00 24.40 N -ATOM 3011 CA ALA A1251 11.926 10.693 66.270 1.00 23.87 C -ATOM 3012 C ALA A1251 10.505 10.223 66.589 1.00 25.30 C -ATOM 3013 O ALA A1251 9.600 11.046 66.720 1.00 28.48 O -ATOM 3014 CB ALA A1251 12.795 10.756 67.529 1.00 24.45 C -ATOM 3015 H ALA A1251 12.224 12.779 66.185 1.00 0.00 H -ATOM 3016 HA ALA A1251 12.347 9.976 65.579 1.00 0.00 H -ATOM 3017 HB1 ALA A1251 12.950 9.760 67.942 1.00 0.00 H -ATOM 3018 HB2 ALA A1251 13.778 11.165 67.305 1.00 0.00 H -ATOM 3019 HB3 ALA A1251 12.339 11.376 68.302 1.00 0.00 H -ATOM 3020 N LEU A1252 10.341 8.896 66.698 1.00 25.39 N -ATOM 3021 CA LEU A1252 9.051 8.245 66.920 1.00 25.54 C -ATOM 3022 C LEU A1252 8.361 8.673 68.231 1.00 23.02 C -ATOM 3023 O LEU A1252 7.149 8.881 68.218 1.00 20.41 O -ATOM 3024 CB LEU A1252 9.248 6.717 66.797 1.00 29.58 C -ATOM 3025 CG LEU A1252 7.975 5.847 66.913 1.00 27.07 C -ATOM 3026 CD1 LEU A1252 6.900 6.214 65.864 1.00 32.49 C -ATOM 3027 CD2 LEU A1252 8.343 4.347 66.877 1.00 28.66 C -ATOM 3028 H LEU A1252 11.136 8.285 66.584 1.00 0.00 H -ATOM 3029 HA LEU A1252 8.407 8.576 66.105 1.00 0.00 H -ATOM 3030 HB3 LEU A1252 9.964 6.399 67.556 1.00 0.00 H -ATOM 3031 HB2 LEU A1252 9.719 6.503 65.836 1.00 0.00 H -ATOM 3032 HG LEU A1252 7.539 6.025 67.896 1.00 0.00 H -ATOM 3033 HD11 LEU A1252 6.537 5.347 65.315 1.00 0.00 H -ATOM 3034 HD12 LEU A1252 6.034 6.674 66.342 1.00 0.00 H -ATOM 3035 HD13 LEU A1252 7.269 6.915 65.117 1.00 0.00 H -ATOM 3036 HD21 LEU A1252 7.948 3.832 67.753 1.00 0.00 H -ATOM 3037 HD22 LEU A1252 7.955 3.836 65.997 1.00 0.00 H -ATOM 3038 HD23 LEU A1252 9.422 4.189 66.877 1.00 0.00 H -ATOM 3039 N GLU A1253 9.137 8.864 69.312 1.00 21.52 N -ATOM 3040 CA GLU A1253 8.653 9.405 70.583 1.00 23.37 C -ATOM 3041 C GLU A1253 8.295 10.900 70.506 1.00 22.85 C -ATOM 3042 O GLU A1253 7.353 11.303 71.180 1.00 22.88 O -ATOM 3043 CB GLU A1253 9.622 9.086 71.750 1.00 23.94 C -ATOM 3044 CG GLU A1253 10.969 9.848 71.827 1.00 25.47 C -ATOM 3045 CD GLU A1253 12.033 9.438 70.806 1.00 27.53 C -ATOM 3046 OE1 GLU A1253 11.814 8.455 70.066 1.00 25.63 O -ATOM 3047 OE2 GLU A1253 13.088 10.107 70.798 1.00 18.49 O1- -ATOM 3048 H GLU A1253 10.131 8.669 69.270 1.00 0.00 H -ATOM 3049 HA GLU A1253 7.725 8.876 70.809 1.00 0.00 H -ATOM 3050 HB3 GLU A1253 9.812 8.012 71.769 1.00 0.00 H -ATOM 3051 HB2 GLU A1253 9.087 9.280 72.681 1.00 0.00 H -ATOM 3052 HG3 GLU A1253 11.403 9.676 72.813 1.00 0.00 H -ATOM 3053 HG2 GLU A1253 10.812 10.924 71.761 1.00 0.00 H -ATOM 3054 N SER A1254 8.998 11.686 69.674 1.00 22.48 N -ATOM 3055 CA SER A1254 8.697 13.102 69.448 1.00 22.62 C -ATOM 3056 C SER A1254 7.418 13.304 68.615 1.00 21.38 C -ATOM 3057 O SER A1254 6.716 14.286 68.837 1.00 20.49 O -ATOM 3058 CB SER A1254 9.887 13.786 68.760 1.00 20.68 C -ATOM 3059 OG SER A1254 11.046 13.710 69.564 1.00 23.19 O -ATOM 3060 H SER A1254 9.762 11.298 69.138 1.00 0.00 H -ATOM 3061 HA SER A1254 8.537 13.581 70.416 1.00 0.00 H -ATOM 3062 HB3 SER A1254 9.673 14.840 68.585 1.00 0.00 H -ATOM 3063 HB2 SER A1254 10.089 13.335 67.790 1.00 0.00 H -ATOM 3064 HG SER A1254 10.882 14.195 70.381 1.00 0.00 H -ATOM 3065 N LEU A1255 7.110 12.367 67.702 1.00 22.86 N -ATOM 3066 CA LEU A1255 5.854 12.329 66.945 1.00 23.05 C -ATOM 3067 C LEU A1255 4.639 12.004 67.830 1.00 23.36 C -ATOM 3068 O LEU A1255 3.537 12.437 67.500 1.00 25.08 O -ATOM 3069 CB LEU A1255 5.971 11.287 65.812 1.00 22.83 C -ATOM 3070 CG LEU A1255 6.885 11.711 64.645 1.00 25.04 C -ATOM 3071 CD1 LEU A1255 7.283 10.490 63.788 1.00 28.43 C -ATOM 3072 CD2 LEU A1255 6.257 12.848 63.808 1.00 29.31 C -ATOM 3073 H LEU A1255 7.751 11.602 67.541 1.00 0.00 H -ATOM 3074 HA LEU A1255 5.680 13.316 66.513 1.00 0.00 H -ATOM 3075 HB3 LEU A1255 4.985 11.052 65.410 1.00 0.00 H -ATOM 3076 HB2 LEU A1255 6.338 10.354 66.239 1.00 0.00 H -ATOM 3077 HG LEU A1255 7.810 12.102 65.067 1.00 0.00 H -ATOM 3078 HD11 LEU A1255 7.153 10.656 62.720 1.00 0.00 H -ATOM 3079 HD12 LEU A1255 8.335 10.246 63.940 1.00 0.00 H -ATOM 3080 HD13 LEU A1255 6.708 9.600 64.044 1.00 0.00 H -ATOM 3081 HD21 LEU A1255 6.128 12.576 62.762 1.00 0.00 H -ATOM 3082 HD22 LEU A1255 5.272 13.137 64.176 1.00 0.00 H -ATOM 3083 HD23 LEU A1255 6.881 13.740 63.833 1.00 0.00 H -ATOM 3084 N GLN A1256 4.857 11.256 68.924 1.00 24.13 N -ATOM 3085 CA GLN A1256 3.817 10.842 69.862 1.00 25.25 C -ATOM 3086 C GLN A1256 3.607 11.838 71.019 1.00 24.60 C -ATOM 3087 O GLN A1256 2.475 11.958 71.484 1.00 23.97 O -ATOM 3088 CB GLN A1256 4.150 9.428 70.385 1.00 25.71 C -ATOM 3089 CG GLN A1256 4.007 8.337 69.300 1.00 30.32 C -ATOM 3090 CD GLN A1256 4.441 6.956 69.795 1.00 29.54 C -ATOM 3091 NE2 GLN A1256 5.742 6.768 70.019 1.00 39.01 N -ATOM 3092 OE1 GLN A1256 3.613 6.065 69.965 1.00 37.98 O -ATOM 3093 H GLN A1256 5.792 10.926 69.117 1.00 0.00 H -ATOM 3094 HA GLN A1256 2.865 10.775 69.329 1.00 0.00 H -ATOM 3095 HB3 GLN A1256 3.492 9.178 71.219 1.00 0.00 H -ATOM 3096 HB2 GLN A1256 5.163 9.423 70.789 1.00 0.00 H -ATOM 3097 HG3 GLN A1256 4.590 8.586 68.414 1.00 0.00 H -ATOM 3098 HG2 GLN A1256 2.970 8.283 68.967 1.00 0.00 H -ATOM 3099 HE22 GLN A1256 6.075 5.874 70.348 1.00 0.00 H -ATOM 3100 HE21 GLN A1256 6.401 7.509 69.826 1.00 0.00 H -ATOM 3101 N THR A1257 4.679 12.513 71.474 1.00 24.53 N -ATOM 3102 CA THR A1257 4.685 13.301 72.714 1.00 25.23 C -ATOM 3103 C THR A1257 5.029 14.796 72.525 1.00 26.17 C -ATOM 3104 O THR A1257 4.821 15.557 73.472 1.00 24.45 O -ATOM 3105 CB THR A1257 5.706 12.720 73.736 1.00 25.97 C -ATOM 3106 CG2 THR A1257 5.547 11.215 74.009 1.00 29.00 C -ATOM 3107 OG1 THR A1257 7.053 12.999 73.396 1.00 22.68 O -ATOM 3108 H THR A1257 5.580 12.355 71.043 1.00 0.00 H -ATOM 3109 HA THR A1257 3.700 13.277 73.184 1.00 0.00 H -ATOM 3110 HB THR A1257 5.526 13.215 74.688 1.00 0.00 H -ATOM 3111 HG21 THR A1257 6.229 10.885 74.792 1.00 0.00 H -ATOM 3112 HG22 THR A1257 4.534 10.986 74.341 1.00 0.00 H -ATOM 3113 HG23 THR A1257 5.745 10.609 73.126 1.00 0.00 H -ATOM 3114 HG1 THR A1257 7.276 12.475 72.618 1.00 0.00 H -ATOM 3115 N GLN A1258 5.567 15.189 71.354 1.00 25.53 N -ATOM 3116 CA GLN A1258 6.058 16.537 71.010 1.00 27.06 C -ATOM 3117 C GLN A1258 7.263 17.039 71.829 1.00 27.24 C -ATOM 3118 O GLN A1258 7.596 18.221 71.741 1.00 28.21 O -ATOM 3119 CB GLN A1258 4.921 17.574 71.009 1.00 29.15 C -ATOM 3120 CG GLN A1258 3.838 17.277 69.973 1.00 30.71 C -ATOM 3121 CD GLN A1258 2.895 18.465 69.895 1.00 32.97 C -ATOM 3122 NE2 GLN A1258 1.760 18.384 70.586 1.00 36.49 N -ATOM 3123 OE1 GLN A1258 3.200 19.452 69.232 1.00 40.98 O -ATOM 3124 H GLN A1258 5.690 14.502 70.622 1.00 0.00 H -ATOM 3125 HA GLN A1258 6.433 16.482 69.990 1.00 0.00 H -ATOM 3126 HB3 GLN A1258 5.332 18.562 70.793 1.00 0.00 H -ATOM 3127 HB2 GLN A1258 4.472 17.655 71.999 1.00 0.00 H -ATOM 3128 HG3 GLN A1258 3.292 16.365 70.222 1.00 0.00 H -ATOM 3129 HG2 GLN A1258 4.286 17.122 68.991 1.00 0.00 H -ATOM 3130 HE22 GLN A1258 1.111 19.155 70.590 1.00 0.00 H -ATOM 3131 HE21 GLN A1258 1.554 17.560 71.141 1.00 0.00 H -ATOM 3132 N LYS A1259 7.905 16.147 72.597 1.00 24.98 N -ATOM 3133 CA LYS A1259 9.091 16.455 73.387 1.00 24.80 C -ATOM 3134 C LYS A1259 10.344 16.005 72.635 1.00 23.19 C -ATOM 3135 O LYS A1259 10.328 14.965 71.978 1.00 26.39 O -ATOM 3136 CB LYS A1259 8.956 15.804 74.774 1.00 25.33 C -ATOM 3137 CG LYS A1259 7.971 16.591 75.660 1.00 30.16 C -ATOM 3138 CD LYS A1259 7.677 15.940 77.021 1.00 32.59 C -ATOM 3139 CE LYS A1259 6.659 14.792 76.966 1.00 40.57 C -ATOM 3140 NZ LYS A1259 5.323 15.265 76.559 1.00 35.77 N1+ -ATOM 3141 H LYS A1259 7.586 15.189 72.624 1.00 0.00 H -ATOM 3142 HA LYS A1259 9.167 17.534 73.537 1.00 0.00 H -ATOM 3143 HB3 LYS A1259 9.926 15.799 75.275 1.00 0.00 H -ATOM 3144 HB2 LYS A1259 8.662 14.759 74.679 1.00 0.00 H -ATOM 3145 HG3 LYS A1259 7.040 16.770 75.121 1.00 0.00 H -ATOM 3146 HG2 LYS A1259 8.393 17.580 75.840 1.00 0.00 H -ATOM 3147 HD3 LYS A1259 7.327 16.705 77.717 1.00 0.00 H -ATOM 3148 HD2 LYS A1259 8.609 15.564 77.447 1.00 0.00 H -ATOM 3149 HE3 LYS A1259 6.571 14.333 77.951 1.00 0.00 H -ATOM 3150 HE2 LYS A1259 6.999 14.012 76.284 1.00 0.00 H -ATOM 3151 HZ1 LYS A1259 5.369 15.648 75.623 1.00 0.00 H -ATOM 3152 HZ2 LYS A1259 4.672 14.493 76.569 1.00 0.00 H -ATOM 3153 HZ3 LYS A1259 5.005 15.980 77.198 1.00 0.00 H -ATOM 3154 N PHE A1260 11.396 16.824 72.749 1.00 20.00 N -ATOM 3155 CA PHE A1260 12.653 16.685 72.025 1.00 20.97 C -ATOM 3156 C PHE A1260 13.809 16.570 73.030 1.00 18.15 C -ATOM 3157 O PHE A1260 13.767 17.200 74.088 1.00 20.19 O -ATOM 3158 CB PHE A1260 12.852 17.927 71.131 1.00 21.36 C -ATOM 3159 CG PHE A1260 11.850 18.133 70.003 1.00 20.47 C -ATOM 3160 CD1 PHE A1260 10.577 18.687 70.261 1.00 22.67 C -ATOM 3161 CD2 PHE A1260 12.136 17.679 68.700 1.00 22.98 C -ATOM 3162 CE1 PHE A1260 9.653 18.822 69.232 1.00 24.52 C -ATOM 3163 CE2 PHE A1260 11.214 17.852 67.679 1.00 19.25 C -ATOM 3164 CZ PHE A1260 9.973 18.413 67.944 1.00 25.88 C -ATOM 3165 H PHE A1260 11.329 17.637 73.344 1.00 0.00 H -ATOM 3166 HA PHE A1260 12.639 15.794 71.396 1.00 0.00 H -ATOM 3167 HB3 PHE A1260 13.847 17.883 70.690 1.00 0.00 H -ATOM 3168 HB2 PHE A1260 12.841 18.824 71.753 1.00 0.00 H -ATOM 3169 HD1 PHE A1260 10.315 19.010 71.258 1.00 0.00 H -ATOM 3170 HD2 PHE A1260 13.082 17.219 68.477 1.00 0.00 H -ATOM 3171 HE1 PHE A1260 8.682 19.250 69.432 1.00 0.00 H -ATOM 3172 HE2 PHE A1260 11.470 17.548 66.677 1.00 0.00 H -ATOM 3173 HZ PHE A1260 9.257 18.526 67.146 1.00 0.00 H -ATOM 3174 N THR A1261 14.828 15.784 72.659 1.00 19.69 N -ATOM 3175 CA THR A1261 16.070 15.565 73.402 1.00 18.72 C -ATOM 3176 C THR A1261 17.251 15.448 72.413 1.00 17.79 C -ATOM 3177 O THR A1261 17.039 15.426 71.201 1.00 18.70 O -ATOM 3178 CB THR A1261 16.009 14.270 74.268 1.00 19.59 C -ATOM 3179 CG2 THR A1261 14.771 14.150 75.170 1.00 18.13 C -ATOM 3180 OG1 THR A1261 16.169 13.076 73.522 1.00 20.38 O -ATOM 3181 H THR A1261 14.780 15.311 71.763 1.00 0.00 H -ATOM 3182 HA THR A1261 16.270 16.421 74.048 1.00 0.00 H -ATOM 3183 HB THR A1261 16.860 14.310 74.946 1.00 0.00 H -ATOM 3184 HG21 THR A1261 14.838 13.270 75.809 1.00 0.00 H -ATOM 3185 HG22 THR A1261 14.675 15.022 75.818 1.00 0.00 H -ATOM 3186 HG23 THR A1261 13.853 14.064 74.592 1.00 0.00 H -ATOM 3187 HG1 THR A1261 15.298 12.719 73.313 1.00 0.00 H -ATOM 3188 N THR A1262 18.484 15.342 72.938 1.00 19.92 N -ATOM 3189 CA THR A1262 19.691 15.065 72.149 1.00 20.25 C -ATOM 3190 C THR A1262 19.623 13.724 71.385 1.00 21.43 C -ATOM 3191 O THR A1262 20.142 13.658 70.274 1.00 23.06 O -ATOM 3192 CB THR A1262 20.952 15.062 73.054 1.00 21.83 C -ATOM 3193 CG2 THR A1262 22.267 14.552 72.431 1.00 26.32 C -ATOM 3194 OG1 THR A1262 21.163 16.388 73.493 1.00 24.28 O -ATOM 3195 H THR A1262 18.621 15.418 73.938 1.00 0.00 H -ATOM 3196 HA THR A1262 19.792 15.861 71.408 1.00 0.00 H -ATOM 3197 HB THR A1262 20.752 14.460 73.941 1.00 0.00 H -ATOM 3198 HG21 THR A1262 23.104 14.709 73.111 1.00 0.00 H -ATOM 3199 HG22 THR A1262 22.233 13.482 72.220 1.00 0.00 H -ATOM 3200 HG23 THR A1262 22.494 15.069 71.499 1.00 0.00 H -ATOM 3201 HG1 THR A1262 21.863 16.388 74.158 1.00 0.00 H -ATOM 3202 N LYS A1263 18.945 12.708 71.947 1.00 18.38 N -ATOM 3203 CA LYS A1263 18.706 11.425 71.281 1.00 19.45 C -ATOM 3204 C LYS A1263 17.671 11.488 70.145 1.00 20.93 C -ATOM 3205 O LYS A1263 17.737 10.641 69.254 1.00 19.85 O -ATOM 3206 CB LYS A1263 18.318 10.355 72.316 1.00 18.32 C -ATOM 3207 CG LYS A1263 19.446 9.937 73.277 1.00 21.66 C -ATOM 3208 CD LYS A1263 20.714 9.417 72.579 1.00 22.67 C -ATOM 3209 CE LYS A1263 21.624 8.631 73.530 1.00 24.74 C -ATOM 3210 NZ LYS A1263 22.916 8.318 72.901 1.00 27.97 N1+ -ATOM 3211 H LYS A1263 18.510 12.834 72.851 1.00 0.00 H -ATOM 3212 HA LYS A1263 19.640 11.122 70.807 1.00 0.00 H -ATOM 3213 HB3 LYS A1263 17.991 9.458 71.791 1.00 0.00 H -ATOM 3214 HB2 LYS A1263 17.457 10.697 72.890 1.00 0.00 H -ATOM 3215 HG3 LYS A1263 19.058 9.174 73.952 1.00 0.00 H -ATOM 3216 HG2 LYS A1263 19.720 10.780 73.909 1.00 0.00 H -ATOM 3217 HD3 LYS A1263 21.273 10.265 72.180 1.00 0.00 H -ATOM 3218 HD2 LYS A1263 20.447 8.800 71.722 1.00 0.00 H -ATOM 3219 HE3 LYS A1263 21.143 7.702 73.840 1.00 0.00 H -ATOM 3220 HE2 LYS A1263 21.816 9.212 74.432 1.00 0.00 H -ATOM 3221 HZ1 LYS A1263 22.767 7.713 72.102 1.00 0.00 H -ATOM 3222 HZ2 LYS A1263 23.362 9.176 72.609 1.00 0.00 H -ATOM 3223 HZ3 LYS A1263 23.506 7.840 73.567 1.00 0.00 H -ATOM 3224 N SER A1264 16.763 12.478 70.153 1.00 21.49 N -ATOM 3225 CA SER A1264 15.891 12.755 69.010 1.00 20.28 C -ATOM 3226 C SER A1264 16.558 13.662 67.953 1.00 23.07 C -ATOM 3227 O SER A1264 16.155 13.580 66.793 1.00 23.86 O -ATOM 3228 CB SER A1264 14.501 13.211 69.486 1.00 22.13 C -ATOM 3229 OG SER A1264 14.499 14.473 70.102 1.00 20.34 O -ATOM 3230 H SER A1264 16.736 13.146 70.912 1.00 0.00 H -ATOM 3231 HA SER A1264 15.703 11.810 68.496 1.00 0.00 H -ATOM 3232 HB3 SER A1264 14.084 12.488 70.188 1.00 0.00 H -ATOM 3233 HB2 SER A1264 13.818 13.246 68.641 1.00 0.00 H -ATOM 3234 HG SER A1264 14.843 15.134 69.489 1.00 0.00 H -ATOM 3235 N ASP A1265 17.614 14.421 68.321 1.00 20.50 N -ATOM 3236 CA ASP A1265 18.568 15.003 67.361 1.00 22.28 C -ATOM 3237 C ASP A1265 19.408 13.932 66.648 1.00 20.79 C -ATOM 3238 O ASP A1265 19.737 14.132 65.481 1.00 17.55 O -ATOM 3239 CB ASP A1265 19.539 16.071 67.923 1.00 20.97 C -ATOM 3240 CG ASP A1265 18.913 17.284 68.607 1.00 24.63 C -ATOM 3241 OD1 ASP A1265 17.868 17.753 68.112 1.00 26.76 O -ATOM 3242 OD2 ASP A1265 19.576 17.827 69.514 1.00 18.33 O1- -ATOM 3243 H ASP A1265 17.870 14.481 69.297 1.00 0.00 H -ATOM 3244 HA ASP A1265 17.973 15.487 66.587 1.00 0.00 H -ATOM 3245 HB3 ASP A1265 20.156 16.457 67.113 1.00 0.00 H -ATOM 3246 HB2 ASP A1265 20.215 15.602 68.635 1.00 0.00 H -ATOM 3247 N VAL A1266 19.739 12.825 67.340 1.00 22.96 N -ATOM 3248 CA VAL A1266 20.444 11.681 66.755 1.00 22.37 C -ATOM 3249 C VAL A1266 19.607 10.982 65.665 1.00 20.44 C -ATOM 3250 O VAL A1266 20.182 10.636 64.635 1.00 24.55 O -ATOM 3251 CB VAL A1266 20.915 10.651 67.823 1.00 19.60 C -ATOM 3252 CG1 VAL A1266 21.364 9.288 67.261 1.00 24.62 C -ATOM 3253 CG2 VAL A1266 22.046 11.224 68.695 1.00 19.00 C -ATOM 3254 H VAL A1266 19.479 12.748 68.314 1.00 0.00 H -ATOM 3255 HA VAL A1266 21.339 12.072 66.267 1.00 0.00 H -ATOM 3256 HB VAL A1266 20.082 10.448 68.490 1.00 0.00 H -ATOM 3257 HG11 VAL A1266 21.760 8.657 68.050 1.00 0.00 H -ATOM 3258 HG12 VAL A1266 20.535 8.739 66.817 1.00 0.00 H -ATOM 3259 HG13 VAL A1266 22.146 9.403 66.511 1.00 0.00 H -ATOM 3260 HG21 VAL A1266 22.281 10.557 69.524 1.00 0.00 H -ATOM 3261 HG22 VAL A1266 22.958 11.369 68.114 1.00 0.00 H -ATOM 3262 HG23 VAL A1266 21.779 12.185 69.125 1.00 0.00 H -ATOM 3263 N TRP A1267 18.278 10.857 65.861 1.00 20.95 N -ATOM 3264 CA TRP A1267 17.343 10.394 64.826 1.00 22.13 C -ATOM 3265 C TRP A1267 17.380 11.294 63.583 1.00 22.34 C -ATOM 3266 O TRP A1267 17.540 10.780 62.476 1.00 20.26 O -ATOM 3267 CB TRP A1267 15.908 10.259 65.389 1.00 23.30 C -ATOM 3268 CG TRP A1267 14.864 9.698 64.456 1.00 19.66 C -ATOM 3269 CD1 TRP A1267 14.439 10.261 63.299 1.00 20.82 C -ATOM 3270 CD2 TRP A1267 14.082 8.469 64.592 1.00 17.91 C -ATOM 3271 CE2 TRP A1267 13.253 8.327 63.437 1.00 19.19 C -ATOM 3272 CE3 TRP A1267 13.964 7.470 65.585 1.00 19.75 C -ATOM 3273 NE1 TRP A1267 13.525 9.443 62.682 1.00 15.64 N -ATOM 3274 CZ2 TRP A1267 12.389 7.235 63.257 1.00 16.22 C -ATOM 3275 CZ3 TRP A1267 13.081 6.381 65.428 1.00 20.79 C -ATOM 3276 CH2 TRP A1267 12.301 6.257 64.262 1.00 21.39 C -ATOM 3277 H TRP A1267 17.869 11.171 66.730 1.00 0.00 H -ATOM 3278 HA TRP A1267 17.673 9.406 64.508 1.00 0.00 H -ATOM 3279 HB3 TRP A1267 15.552 11.229 65.735 1.00 0.00 H -ATOM 3280 HB2 TRP A1267 15.936 9.619 66.271 1.00 0.00 H -ATOM 3281 HD1 TRP A1267 14.788 11.199 62.900 1.00 0.00 H -ATOM 3282 HE3 TRP A1267 14.569 7.542 66.475 1.00 0.00 H -ATOM 3283 HE1 TRP A1267 13.100 9.675 61.789 1.00 0.00 H -ATOM 3284 HZ2 TRP A1267 11.793 7.155 62.362 1.00 0.00 H -ATOM 3285 HZ3 TRP A1267 13.017 5.628 66.200 1.00 0.00 H -ATOM 3286 HH2 TRP A1267 11.637 5.413 64.140 1.00 0.00 H -ATOM 3287 N SER A1268 17.247 12.613 63.804 1.00 20.51 N -ATOM 3288 CA SER A1268 17.278 13.646 62.769 1.00 22.21 C -ATOM 3289 C SER A1268 18.599 13.678 61.984 1.00 21.05 C -ATOM 3290 O SER A1268 18.574 13.960 60.788 1.00 20.39 O -ATOM 3291 CB SER A1268 17.029 15.013 63.420 1.00 21.66 C -ATOM 3292 OG SER A1268 15.755 15.065 64.015 1.00 21.23 O -ATOM 3293 H SER A1268 17.101 12.945 64.748 1.00 0.00 H -ATOM 3294 HA SER A1268 16.478 13.437 62.057 1.00 0.00 H -ATOM 3295 HB3 SER A1268 17.077 15.799 62.675 1.00 0.00 H -ATOM 3296 HB2 SER A1268 17.783 15.240 64.172 1.00 0.00 H -ATOM 3297 HG SER A1268 15.099 14.789 63.366 1.00 0.00 H -ATOM 3298 N PHE A1269 19.710 13.342 62.663 1.00 18.58 N -ATOM 3299 CA PHE A1269 21.028 13.159 62.071 1.00 19.14 C -ATOM 3300 C PHE A1269 21.107 11.949 61.124 1.00 21.24 C -ATOM 3301 O PHE A1269 21.767 12.049 60.094 1.00 20.97 O -ATOM 3302 CB PHE A1269 22.108 13.117 63.171 1.00 21.36 C -ATOM 3303 CG PHE A1269 23.507 12.865 62.652 1.00 17.68 C -ATOM 3304 CD1 PHE A1269 24.163 13.868 61.911 1.00 18.74 C -ATOM 3305 CD2 PHE A1269 24.082 11.581 62.740 1.00 22.02 C -ATOM 3306 CE1 PHE A1269 25.374 13.593 61.298 1.00 22.82 C -ATOM 3307 CE2 PHE A1269 25.302 11.332 62.133 1.00 20.09 C -ATOM 3308 CZ PHE A1269 25.939 12.329 61.405 1.00 19.99 C -ATOM 3309 H PHE A1269 19.641 13.155 63.655 1.00 0.00 H -ATOM 3310 HA PHE A1269 21.225 14.047 61.468 1.00 0.00 H -ATOM 3311 HB3 PHE A1269 21.872 12.372 63.927 1.00 0.00 H -ATOM 3312 HB2 PHE A1269 22.128 14.068 63.697 1.00 0.00 H -ATOM 3313 HD1 PHE A1269 23.704 14.837 61.789 1.00 0.00 H -ATOM 3314 HD2 PHE A1269 23.569 10.788 63.263 1.00 0.00 H -ATOM 3315 HE1 PHE A1269 25.866 14.361 60.720 1.00 0.00 H -ATOM 3316 HE2 PHE A1269 25.736 10.348 62.210 1.00 0.00 H -ATOM 3317 HZ PHE A1269 26.876 12.123 60.912 1.00 0.00 H -ATOM 3318 N GLY A1270 20.412 10.849 61.462 1.00 21.30 N -ATOM 3319 CA GLY A1270 20.300 9.661 60.616 1.00 18.75 C -ATOM 3320 C GLY A1270 19.528 9.970 59.324 1.00 22.56 C -ATOM 3321 O GLY A1270 19.903 9.467 58.265 1.00 25.82 O -ATOM 3322 H GLY A1270 19.894 10.842 62.331 1.00 0.00 H -ATOM 3323 HA3 GLY A1270 19.768 8.883 61.164 1.00 0.00 H -ATOM 3324 HA2 GLY A1270 21.292 9.270 60.382 1.00 0.00 H -ATOM 3325 N VAL A1271 18.486 10.820 59.401 1.00 20.14 N -ATOM 3326 CA VAL A1271 17.737 11.307 58.237 1.00 20.83 C -ATOM 3327 C VAL A1271 18.584 12.279 57.392 1.00 20.38 C -ATOM 3328 O VAL A1271 18.535 12.179 56.171 1.00 23.62 O -ATOM 3329 CB VAL A1271 16.391 11.987 58.622 1.00 20.47 C -ATOM 3330 CG1 VAL A1271 15.580 12.495 57.408 1.00 22.80 C -ATOM 3331 CG2 VAL A1271 15.506 11.038 59.448 1.00 19.37 C -ATOM 3332 H VAL A1271 18.229 11.213 60.296 1.00 0.00 H -ATOM 3333 HA VAL A1271 17.501 10.453 57.602 1.00 0.00 H -ATOM 3334 HB VAL A1271 16.605 12.853 59.249 1.00 0.00 H -ATOM 3335 HG11 VAL A1271 14.627 12.920 57.722 1.00 0.00 H -ATOM 3336 HG12 VAL A1271 16.099 13.277 56.856 1.00 0.00 H -ATOM 3337 HG13 VAL A1271 15.364 11.686 56.710 1.00 0.00 H -ATOM 3338 HG21 VAL A1271 14.544 11.493 59.674 1.00 0.00 H -ATOM 3339 HG22 VAL A1271 15.313 10.107 58.916 1.00 0.00 H -ATOM 3340 HG23 VAL A1271 15.963 10.789 60.404 1.00 0.00 H -ATOM 3341 N LEU A1272 19.393 13.135 58.040 1.00 21.35 N -ATOM 3342 CA LEU A1272 20.362 14.030 57.400 1.00 22.75 C -ATOM 3343 C LEU A1272 21.452 13.272 56.618 1.00 24.34 C -ATOM 3344 O LEU A1272 21.802 13.713 55.526 1.00 18.66 O -ATOM 3345 CB LEU A1272 20.931 14.994 58.466 1.00 21.03 C -ATOM 3346 CG LEU A1272 21.803 16.167 57.960 1.00 19.68 C -ATOM 3347 CD1 LEU A1272 21.842 17.263 59.031 1.00 20.88 C -ATOM 3348 CD2 LEU A1272 23.243 15.762 57.582 1.00 24.67 C -ATOM 3349 H LEU A1272 19.365 13.168 59.051 1.00 0.00 H -ATOM 3350 HA LEU A1272 19.808 14.628 56.676 1.00 0.00 H -ATOM 3351 HB3 LEU A1272 21.484 14.443 59.223 1.00 0.00 H -ATOM 3352 HB2 LEU A1272 20.074 15.424 58.987 1.00 0.00 H -ATOM 3353 HG LEU A1272 21.325 16.595 57.078 1.00 0.00 H -ATOM 3354 HD11 LEU A1272 22.537 18.062 58.775 1.00 0.00 H -ATOM 3355 HD12 LEU A1272 20.864 17.710 59.174 1.00 0.00 H -ATOM 3356 HD13 LEU A1272 22.129 16.845 59.995 1.00 0.00 H -ATOM 3357 HD21 LEU A1272 23.992 16.382 58.071 1.00 0.00 H -ATOM 3358 HD22 LEU A1272 23.471 14.733 57.859 1.00 0.00 H -ATOM 3359 HD23 LEU A1272 23.397 15.868 56.509 1.00 0.00 H -ATOM 3360 N LEU A1273 21.934 12.132 57.148 1.00 25.01 N -ATOM 3361 CA LEU A1273 22.843 11.224 56.439 1.00 23.73 C -ATOM 3362 C LEU A1273 22.188 10.614 55.190 1.00 22.64 C -ATOM 3363 O LEU A1273 22.855 10.511 54.163 1.00 23.77 O -ATOM 3364 CB LEU A1273 23.335 10.087 57.364 1.00 23.55 C -ATOM 3365 CG LEU A1273 24.337 10.482 58.464 1.00 23.66 C -ATOM 3366 CD1 LEU A1273 24.546 9.298 59.433 1.00 19.13 C -ATOM 3367 CD2 LEU A1273 25.665 11.018 57.885 1.00 24.43 C -ATOM 3368 H LEU A1273 21.631 11.840 58.068 1.00 0.00 H -ATOM 3369 HA LEU A1273 23.697 11.809 56.098 1.00 0.00 H -ATOM 3370 HB3 LEU A1273 23.814 9.312 56.766 1.00 0.00 H -ATOM 3371 HB2 LEU A1273 22.469 9.613 57.824 1.00 0.00 H -ATOM 3372 HG LEU A1273 23.904 11.295 59.044 1.00 0.00 H -ATOM 3373 HD11 LEU A1273 25.593 9.123 59.676 1.00 0.00 H -ATOM 3374 HD12 LEU A1273 24.025 9.477 60.374 1.00 0.00 H -ATOM 3375 HD13 LEU A1273 24.155 8.363 59.029 1.00 0.00 H -ATOM 3376 HD21 LEU A1273 26.535 10.461 58.228 1.00 0.00 H -ATOM 3377 HD22 LEU A1273 25.692 10.980 56.796 1.00 0.00 H -ATOM 3378 HD23 LEU A1273 25.811 12.057 58.178 1.00 0.00 H -ATOM 3379 N TRP A1274 20.897 10.245 55.288 1.00 22.47 N -ATOM 3380 CA TRP A1274 20.106 9.738 54.166 1.00 23.61 C -ATOM 3381 C TRP A1274 19.918 10.795 53.060 1.00 20.92 C -ATOM 3382 O TRP A1274 20.012 10.439 51.886 1.00 17.57 O -ATOM 3383 CB TRP A1274 18.771 9.163 54.684 1.00 22.65 C -ATOM 3384 CG TRP A1274 17.920 8.470 53.664 1.00 23.67 C -ATOM 3385 CD1 TRP A1274 17.964 7.148 53.391 1.00 17.59 C -ATOM 3386 CD2 TRP A1274 16.966 9.041 52.716 1.00 22.19 C -ATOM 3387 CE2 TRP A1274 16.453 7.988 51.899 1.00 22.43 C -ATOM 3388 CE3 TRP A1274 16.480 10.343 52.460 1.00 23.67 C -ATOM 3389 NE1 TRP A1274 17.099 6.863 52.357 1.00 21.52 N -ATOM 3390 CZ2 TRP A1274 15.507 8.209 50.884 1.00 23.14 C -ATOM 3391 CZ3 TRP A1274 15.537 10.575 51.441 1.00 23.39 C -ATOM 3392 CH2 TRP A1274 15.047 9.517 50.653 1.00 22.86 C -ATOM 3393 H TRP A1274 20.412 10.350 56.169 1.00 0.00 H -ATOM 3394 HA TRP A1274 20.666 8.908 53.730 1.00 0.00 H -ATOM 3395 HB3 TRP A1274 18.162 9.946 55.131 1.00 0.00 H -ATOM 3396 HB2 TRP A1274 18.968 8.451 55.487 1.00 0.00 H -ATOM 3397 HD1 TRP A1274 18.589 6.437 53.911 1.00 0.00 H -ATOM 3398 HE3 TRP A1274 16.832 11.172 53.057 1.00 0.00 H -ATOM 3399 HE1 TRP A1274 16.977 5.920 52.002 1.00 0.00 H -ATOM 3400 HZ2 TRP A1274 15.144 7.386 50.287 1.00 0.00 H -ATOM 3401 HZ3 TRP A1274 15.165 11.570 51.284 1.00 0.00 H -ATOM 3402 HH2 TRP A1274 14.318 9.710 49.880 1.00 0.00 H -ATOM 3403 N GLU A1275 19.725 12.072 53.444 1.00 22.35 N -ATOM 3404 CA GLU A1275 19.713 13.213 52.525 1.00 23.05 C -ATOM 3405 C GLU A1275 21.048 13.396 51.786 1.00 18.20 C -ATOM 3406 O GLU A1275 21.016 13.635 50.584 1.00 19.61 O -ATOM 3407 CB GLU A1275 19.357 14.527 53.243 1.00 23.69 C -ATOM 3408 CG GLU A1275 17.944 14.584 53.837 1.00 25.04 C -ATOM 3409 CD GLU A1275 17.704 15.960 54.442 1.00 24.94 C -ATOM 3410 OE1 GLU A1275 17.983 16.139 55.648 1.00 20.67 O -ATOM 3411 OE2 GLU A1275 17.277 16.833 53.662 1.00 26.99 O1- -ATOM 3412 H GLU A1275 19.637 12.287 54.429 1.00 0.00 H -ATOM 3413 HA GLU A1275 18.942 13.024 51.776 1.00 0.00 H -ATOM 3414 HB3 GLU A1275 19.466 15.352 52.537 1.00 0.00 H -ATOM 3415 HB2 GLU A1275 20.079 14.730 54.032 1.00 0.00 H -ATOM 3416 HG3 GLU A1275 17.789 13.829 54.599 1.00 0.00 H -ATOM 3417 HG2 GLU A1275 17.199 14.391 53.065 1.00 0.00 H -ATOM 3418 N LEU A1276 22.185 13.258 52.491 1.00 21.34 N -ATOM 3419 CA LEU A1276 23.527 13.373 51.908 1.00 20.23 C -ATOM 3420 C LEU A1276 23.811 12.314 50.834 1.00 21.20 C -ATOM 3421 O LEU A1276 24.307 12.674 49.767 1.00 22.18 O -ATOM 3422 CB LEU A1276 24.605 13.341 53.011 1.00 20.49 C -ATOM 3423 CG LEU A1276 24.646 14.614 53.879 1.00 25.20 C -ATOM 3424 CD1 LEU A1276 25.475 14.369 55.151 1.00 22.21 C -ATOM 3425 CD2 LEU A1276 25.140 15.842 53.085 1.00 28.92 C -ATOM 3426 H LEU A1276 22.140 13.071 53.484 1.00 0.00 H -ATOM 3427 HA LEU A1276 23.580 14.341 51.412 1.00 0.00 H -ATOM 3428 HB3 LEU A1276 25.592 13.194 52.569 1.00 0.00 H -ATOM 3429 HB2 LEU A1276 24.441 12.473 53.647 1.00 0.00 H -ATOM 3430 HG LEU A1276 23.634 14.844 54.204 1.00 0.00 H -ATOM 3431 HD11 LEU A1276 25.969 15.274 55.502 1.00 0.00 H -ATOM 3432 HD12 LEU A1276 24.841 14.015 55.962 1.00 0.00 H -ATOM 3433 HD13 LEU A1276 26.240 13.609 54.997 1.00 0.00 H -ATOM 3434 HD21 LEU A1276 25.948 16.369 53.588 1.00 0.00 H -ATOM 3435 HD22 LEU A1276 25.507 15.575 52.094 1.00 0.00 H -ATOM 3436 HD23 LEU A1276 24.331 16.560 52.949 1.00 0.00 H -ATOM 3437 N MET A1277 23.457 11.047 51.112 1.00 20.83 N -ATOM 3438 CA MET A1277 23.683 9.928 50.194 1.00 19.38 C -ATOM 3439 C MET A1277 22.749 9.899 48.974 1.00 18.64 C -ATOM 3440 O MET A1277 23.153 9.349 47.952 1.00 23.05 O -ATOM 3441 CB MET A1277 23.648 8.586 50.950 1.00 21.22 C -ATOM 3442 CG MET A1277 24.699 8.422 52.063 1.00 26.16 C -ATOM 3443 SD MET A1277 26.338 9.159 51.785 1.00 39.58 S -ATOM 3444 CE MET A1277 26.884 8.232 50.329 1.00 30.89 C -ATOM 3445 H MET A1277 23.048 10.825 52.010 1.00 0.00 H -ATOM 3446 HA MET A1277 24.679 10.055 49.769 1.00 0.00 H -ATOM 3447 HB3 MET A1277 23.759 7.763 50.243 1.00 0.00 H -ATOM 3448 HB2 MET A1277 22.661 8.464 51.396 1.00 0.00 H -ATOM 3449 HG3 MET A1277 24.839 7.359 52.251 1.00 0.00 H -ATOM 3450 HG2 MET A1277 24.315 8.838 52.991 1.00 0.00 H -ATOM 3451 HE1 MET A1277 27.681 8.783 49.834 1.00 0.00 H -ATOM 3452 HE2 MET A1277 27.261 7.253 50.623 1.00 0.00 H -ATOM 3453 HE3 MET A1277 26.078 8.096 49.610 1.00 0.00 H -ATOM 3454 N THR A1278 21.557 10.508 49.075 1.00 18.00 N -ATOM 3455 CA THR A1278 20.617 10.668 47.959 1.00 16.97 C -ATOM 3456 C THR A1278 20.782 12.023 47.228 1.00 16.42 C -ATOM 3457 O THR A1278 20.079 12.243 46.241 1.00 16.74 O -ATOM 3458 CB THR A1278 19.148 10.573 48.448 1.00 17.55 C -ATOM 3459 CG2 THR A1278 18.793 9.214 49.059 1.00 19.56 C -ATOM 3460 OG1 THR A1278 18.827 11.598 49.373 1.00 20.27 O -ATOM 3461 H THR A1278 21.287 10.934 49.951 1.00 0.00 H -ATOM 3462 HA THR A1278 20.776 9.880 47.221 1.00 0.00 H -ATOM 3463 HB THR A1278 18.489 10.698 47.590 1.00 0.00 H -ATOM 3464 HG21 THR A1278 17.762 9.200 49.409 1.00 0.00 H -ATOM 3465 HG22 THR A1278 18.894 8.419 48.321 1.00 0.00 H -ATOM 3466 HG23 THR A1278 19.434 8.968 49.902 1.00 0.00 H -ATOM 3467 HG1 THR A1278 19.147 11.330 50.241 1.00 0.00 H -ATOM 3468 N ARG A1279 21.685 12.902 47.701 1.00 18.65 N -ATOM 3469 CA ARG A1279 21.909 14.264 47.197 1.00 15.50 C -ATOM 3470 C ARG A1279 20.648 15.152 47.283 1.00 19.67 C -ATOM 3471 O ARG A1279 20.293 15.836 46.323 1.00 19.96 O -ATOM 3472 CB ARG A1279 22.557 14.247 45.793 1.00 14.92 C -ATOM 3473 CG ARG A1279 24.010 13.743 45.800 1.00 17.80 C -ATOM 3474 CD ARG A1279 24.690 13.872 44.430 1.00 17.93 C -ATOM 3475 NE ARG A1279 24.812 15.280 44.032 1.00 14.75 N -ATOM 3476 CZ ARG A1279 25.264 15.749 42.860 1.00 16.01 C -ATOM 3477 NH1 ARG A1279 25.747 14.938 41.909 1.00 15.27 N -ATOM 3478 NH2 ARG A1279 25.228 17.067 42.648 1.00 16.64 N1+ -ATOM 3479 H ARG A1279 22.233 12.645 48.511 1.00 0.00 H -ATOM 3480 HA ARG A1279 22.630 14.710 47.881 1.00 0.00 H -ATOM 3481 HB3 ARG A1279 22.559 15.260 45.395 1.00 0.00 H -ATOM 3482 HB2 ARG A1279 21.962 13.660 45.095 1.00 0.00 H -ATOM 3483 HG3 ARG A1279 24.090 12.722 46.173 1.00 0.00 H -ATOM 3484 HG2 ARG A1279 24.561 14.367 46.504 1.00 0.00 H -ATOM 3485 HD3 ARG A1279 24.050 13.409 43.679 1.00 0.00 H -ATOM 3486 HD2 ARG A1279 25.645 13.347 44.403 1.00 0.00 H -ATOM 3487 HE ARG A1279 24.452 15.958 44.693 1.00 0.00 H -ATOM 3488 HH12 ARG A1279 26.076 15.314 41.032 1.00 0.00 H -ATOM 3489 HH11 ARG A1279 25.774 13.934 42.057 1.00 0.00 H -ATOM 3490 HH22 ARG A1279 25.640 17.473 41.817 1.00 0.00 H -ATOM 3491 HH21 ARG A1279 24.871 17.683 43.368 1.00 0.00 H -ATOM 3492 N GLY A1280 20.016 15.134 48.465 1.00 19.82 N -ATOM 3493 CA GLY A1280 18.931 16.026 48.848 1.00 17.41 C -ATOM 3494 C GLY A1280 17.571 15.577 48.304 1.00 17.13 C -ATOM 3495 O GLY A1280 16.716 16.436 48.087 1.00 17.61 O -ATOM 3496 H GLY A1280 20.371 14.523 49.192 1.00 0.00 H -ATOM 3497 HA3 GLY A1280 19.146 17.048 48.542 1.00 0.00 H -ATOM 3498 HA2 GLY A1280 18.876 16.037 49.937 1.00 0.00 H -ATOM 3499 N ALA A1281 17.341 14.265 48.109 1.00 18.48 N -ATOM 3500 CA ALA A1281 16.009 13.718 47.826 1.00 19.06 C -ATOM 3501 C ALA A1281 15.117 13.818 49.086 1.00 18.27 C -ATOM 3502 O ALA A1281 15.637 13.631 50.187 1.00 22.34 O -ATOM 3503 CB ALA A1281 16.150 12.252 47.396 1.00 19.26 C -ATOM 3504 H ALA A1281 18.071 13.592 48.299 1.00 0.00 H -ATOM 3505 HA ALA A1281 15.604 14.287 46.990 1.00 0.00 H -ATOM 3506 HB1 ALA A1281 15.221 11.885 46.963 1.00 0.00 H -ATOM 3507 HB2 ALA A1281 16.923 12.138 46.635 1.00 0.00 H -ATOM 3508 HB3 ALA A1281 16.395 11.600 48.235 1.00 0.00 H -ATOM 3509 N PRO A1282 13.814 14.147 48.928 1.00 19.70 N -ATOM 3510 CA PRO A1282 12.899 14.290 50.076 1.00 21.22 C -ATOM 3511 C PRO A1282 12.560 12.921 50.720 1.00 21.98 C -ATOM 3512 O PRO A1282 12.165 12.014 49.986 1.00 18.30 O -ATOM 3513 CB PRO A1282 11.663 14.945 49.437 1.00 21.28 C -ATOM 3514 CG PRO A1282 11.660 14.484 47.990 1.00 23.49 C -ATOM 3515 CD PRO A1282 13.143 14.418 47.654 1.00 22.22 C -ATOM 3516 HA PRO A1282 13.340 14.984 50.787 1.00 0.00 H -ATOM 3517 HB3 PRO A1282 11.782 16.027 49.472 1.00 0.00 H -ATOM 3518 HB2 PRO A1282 10.731 14.708 49.946 1.00 0.00 H -ATOM 3519 HG3 PRO A1282 11.093 15.138 47.327 1.00 0.00 H -ATOM 3520 HG2 PRO A1282 11.225 13.486 47.924 1.00 0.00 H -ATOM 3521 HD2 PRO A1282 13.339 13.656 46.898 1.00 0.00 H -ATOM 3522 HD3 PRO A1282 13.488 15.381 47.274 1.00 0.00 H -ATOM 3523 N PRO A1283 12.738 12.770 52.055 1.00 23.80 N -ATOM 3524 CA PRO A1283 12.447 11.498 52.746 1.00 20.90 C -ATOM 3525 C PRO A1283 10.944 11.172 52.776 1.00 22.17 C -ATOM 3526 O PRO A1283 10.133 12.085 52.919 1.00 22.05 O -ATOM 3527 CB PRO A1283 13.042 11.714 54.148 1.00 20.30 C -ATOM 3528 CG PRO A1283 12.941 13.210 54.386 1.00 23.19 C -ATOM 3529 CD PRO A1283 13.192 13.796 53.000 1.00 22.04 C -ATOM 3530 HA PRO A1283 12.961 10.672 52.256 1.00 0.00 H -ATOM 3531 HB3 PRO A1283 14.093 11.421 54.138 1.00 0.00 H -ATOM 3532 HB2 PRO A1283 12.558 11.132 54.931 1.00 0.00 H -ATOM 3533 HG3 PRO A1283 13.633 13.576 55.146 1.00 0.00 H -ATOM 3534 HG2 PRO A1283 11.929 13.458 54.709 1.00 0.00 H -ATOM 3535 HD2 PRO A1283 12.663 14.742 52.887 1.00 0.00 H -ATOM 3536 HD3 PRO A1283 14.258 13.971 52.846 1.00 0.00 H -ATOM 3537 N TYR A1284 10.615 9.879 52.608 1.00 22.29 N -ATOM 3538 CA TYR A1284 9.263 9.297 52.606 1.00 20.13 C -ATOM 3539 C TYR A1284 8.293 9.980 51.603 1.00 22.39 C -ATOM 3540 O TYR A1284 7.248 10.473 52.032 1.00 22.29 O -ATOM 3541 CB TYR A1284 8.661 9.268 54.037 1.00 17.46 C -ATOM 3542 CG TYR A1284 9.570 8.860 55.179 1.00 16.21 C -ATOM 3543 CD1 TYR A1284 9.697 7.506 55.555 1.00 18.60 C -ATOM 3544 CD2 TYR A1284 10.245 9.856 55.912 1.00 18.47 C -ATOM 3545 CE1 TYR A1284 10.477 7.158 56.676 1.00 17.73 C -ATOM 3546 CE2 TYR A1284 11.033 9.508 57.020 1.00 21.39 C -ATOM 3547 CZ TYR A1284 11.131 8.163 57.418 1.00 15.08 C -ATOM 3548 OH TYR A1284 11.849 7.843 58.530 1.00 23.29 O -ATOM 3549 H TYR A1284 11.360 9.208 52.472 1.00 0.00 H -ATOM 3550 HA TYR A1284 9.369 8.261 52.282 1.00 0.00 H -ATOM 3551 HB3 TYR A1284 7.797 8.605 54.045 1.00 0.00 H -ATOM 3552 HB2 TYR A1284 8.274 10.251 54.302 1.00 0.00 H -ATOM 3553 HD1 TYR A1284 9.178 6.739 54.999 1.00 0.00 H -ATOM 3554 HD2 TYR A1284 10.153 10.892 55.631 1.00 0.00 H -ATOM 3555 HE1 TYR A1284 10.560 6.123 56.977 1.00 0.00 H -ATOM 3556 HE2 TYR A1284 11.546 10.278 57.571 1.00 0.00 H -ATOM 3557 HH TYR A1284 12.122 8.622 59.029 1.00 0.00 H -ATOM 3558 N PRO A1285 8.659 10.080 50.301 1.00 24.17 N -ATOM 3559 CA PRO A1285 7.898 10.885 49.323 1.00 26.62 C -ATOM 3560 C PRO A1285 6.497 10.333 48.980 1.00 29.21 C -ATOM 3561 O PRO A1285 5.657 11.095 48.504 1.00 31.43 O -ATOM 3562 CB PRO A1285 8.820 10.899 48.094 1.00 26.81 C -ATOM 3563 CG PRO A1285 9.519 9.551 48.151 1.00 24.79 C -ATOM 3564 CD PRO A1285 9.746 9.353 49.645 1.00 22.89 C -ATOM 3565 HA PRO A1285 7.773 11.904 49.695 1.00 0.00 H -ATOM 3566 HB3 PRO A1285 9.553 11.700 48.199 1.00 0.00 H -ATOM 3567 HB2 PRO A1285 8.295 11.057 47.151 1.00 0.00 H -ATOM 3568 HG3 PRO A1285 10.431 9.501 47.560 1.00 0.00 H -ATOM 3569 HG2 PRO A1285 8.844 8.777 47.782 1.00 0.00 H -ATOM 3570 HD2 PRO A1285 9.732 8.293 49.895 1.00 0.00 H -ATOM 3571 HD3 PRO A1285 10.704 9.782 49.937 1.00 0.00 H -ATOM 3572 N ASP A1286 6.279 9.036 49.247 1.00 31.23 N -ATOM 3573 CA ASP A1286 5.032 8.292 49.058 1.00 31.67 C -ATOM 3574 C ASP A1286 4.095 8.366 50.284 1.00 30.90 C -ATOM 3575 O ASP A1286 2.962 7.896 50.186 1.00 31.76 O -ATOM 3576 CB ASP A1286 5.289 6.802 48.696 1.00 34.08 C -ATOM 3577 CG ASP A1286 6.212 6.004 49.635 1.00 40.08 C -ATOM 3578 OD1 ASP A1286 7.180 6.584 50.180 1.00 37.59 O -ATOM 3579 OD2 ASP A1286 5.968 4.783 49.734 1.00 48.73 O1- -ATOM 3580 H ASP A1286 7.028 8.477 49.636 1.00 0.00 H -ATOM 3581 HA ASP A1286 4.490 8.742 48.224 1.00 0.00 H -ATOM 3582 HB3 ASP A1286 5.715 6.747 47.694 1.00 0.00 H -ATOM 3583 HB2 ASP A1286 4.334 6.278 48.643 1.00 0.00 H -ATOM 3584 N VAL A1287 4.576 8.917 51.411 1.00 29.94 N -ATOM 3585 CA VAL A1287 3.857 8.959 52.681 1.00 31.86 C -ATOM 3586 C VAL A1287 3.400 10.404 52.938 1.00 33.00 C -ATOM 3587 O VAL A1287 4.243 11.295 53.045 1.00 34.12 O -ATOM 3588 CB VAL A1287 4.779 8.502 53.851 1.00 30.57 C -ATOM 3589 CG1 VAL A1287 4.099 8.536 55.233 1.00 31.79 C -ATOM 3590 CG2 VAL A1287 5.360 7.095 53.606 1.00 29.74 C -ATOM 3591 H VAL A1287 5.510 9.302 51.417 1.00 0.00 H -ATOM 3592 HA VAL A1287 2.984 8.304 52.659 1.00 0.00 H -ATOM 3593 HB VAL A1287 5.626 9.185 53.907 1.00 0.00 H -ATOM 3594 HG11 VAL A1287 4.732 8.067 55.985 1.00 0.00 H -ATOM 3595 HG12 VAL A1287 3.911 9.554 55.570 1.00 0.00 H -ATOM 3596 HG13 VAL A1287 3.149 8.000 55.225 1.00 0.00 H -ATOM 3597 HG21 VAL A1287 5.989 6.776 54.439 1.00 0.00 H -ATOM 3598 HG22 VAL A1287 4.569 6.355 53.486 1.00 0.00 H -ATOM 3599 HG23 VAL A1287 5.983 7.064 52.712 1.00 0.00 H -ATOM 3600 N ASN A1288 2.075 10.608 53.048 1.00 35.35 N -ATOM 3601 CA ASN A1288 1.460 11.889 53.429 1.00 36.69 C -ATOM 3602 C ASN A1288 1.849 12.253 54.870 1.00 37.75 C -ATOM 3603 O ASN A1288 2.001 11.353 55.694 1.00 36.50 O -ATOM 3604 CB ASN A1288 -0.075 11.810 53.275 1.00 35.80 C -ATOM 3605 CG ASN A1288 -0.566 11.664 51.830 1.00 37.76 C -ATOM 3606 ND2 ASN A1288 -1.828 11.265 51.668 1.00 36.69 N -ATOM 3607 OD1 ASN A1288 0.159 11.933 50.873 1.00 35.54 O -ATOM 3608 H ASN A1288 1.443 9.823 52.954 1.00 0.00 H -ATOM 3609 HA ASN A1288 1.855 12.645 52.747 1.00 0.00 H -ATOM 3610 HB3 ASN A1288 -0.526 12.723 53.667 1.00 0.00 H -ATOM 3611 HB2 ASN A1288 -0.468 10.991 53.877 1.00 0.00 H -ATOM 3612 HD22 ASN A1288 -2.211 11.157 50.740 1.00 0.00 H -ATOM 3613 HD21 ASN A1288 -2.400 11.043 52.471 1.00 0.00 H -ATOM 3614 N THR A1289 2.046 13.559 55.110 1.00 39.27 N -ATOM 3615 CA THR A1289 2.844 14.126 56.202 1.00 41.11 C -ATOM 3616 C THR A1289 2.681 13.488 57.603 1.00 41.50 C -ATOM 3617 O THR A1289 3.686 13.037 58.149 1.00 41.15 O -ATOM 3618 CB THR A1289 2.700 15.672 56.267 1.00 41.65 C -ATOM 3619 CG2 THR A1289 1.330 16.199 56.732 1.00 44.24 C -ATOM 3620 OG1 THR A1289 3.673 16.230 57.121 1.00 48.87 O -ATOM 3621 H THR A1289 1.846 14.209 54.364 1.00 0.00 H -ATOM 3622 HA THR A1289 3.875 13.925 55.907 1.00 0.00 H -ATOM 3623 HB THR A1289 2.887 16.076 55.273 1.00 0.00 H -ATOM 3624 HG21 THR A1289 1.253 17.275 56.571 1.00 0.00 H -ATOM 3625 HG22 THR A1289 0.517 15.734 56.174 1.00 0.00 H -ATOM 3626 HG23 THR A1289 1.155 16.024 57.793 1.00 0.00 H -ATOM 3627 HG1 THR A1289 3.444 17.153 57.279 1.00 0.00 H -ATOM 3628 N PHE A1290 1.441 13.391 58.117 1.00 43.40 N -ATOM 3629 CA PHE A1290 1.135 12.806 59.428 1.00 43.73 C -ATOM 3630 C PHE A1290 0.807 11.302 59.424 1.00 42.59 C -ATOM 3631 O PHE A1290 0.641 10.751 60.510 1.00 43.07 O -ATOM 3632 CB PHE A1290 0.077 13.651 60.181 1.00 48.03 C -ATOM 3633 CG PHE A1290 0.663 14.604 61.213 1.00 51.88 C -ATOM 3634 CD1 PHE A1290 1.351 14.089 62.335 1.00 53.41 C -ATOM 3635 CD2 PHE A1290 0.563 16.003 61.055 1.00 54.13 C -ATOM 3636 CE1 PHE A1290 1.901 14.953 63.273 1.00 51.05 C -ATOM 3637 CE2 PHE A1290 1.110 16.849 62.012 1.00 51.90 C -ATOM 3638 CZ PHE A1290 1.773 16.327 63.117 1.00 51.02 C -ATOM 3639 H PHE A1290 0.655 13.745 57.592 1.00 0.00 H -ATOM 3640 HA PHE A1290 2.048 12.849 60.025 1.00 0.00 H -ATOM 3641 HB3 PHE A1290 -0.614 13.010 60.730 1.00 0.00 H -ATOM 3642 HB2 PHE A1290 -0.550 14.200 59.477 1.00 0.00 H -ATOM 3643 HD1 PHE A1290 1.453 13.021 62.466 1.00 0.00 H -ATOM 3644 HD2 PHE A1290 0.055 16.421 60.198 1.00 0.00 H -ATOM 3645 HE1 PHE A1290 2.431 14.555 64.126 1.00 0.00 H -ATOM 3646 HE2 PHE A1290 1.026 17.920 61.895 1.00 0.00 H -ATOM 3647 HZ PHE A1290 2.200 16.993 63.853 1.00 0.00 H -ATOM 3648 N ASP A1291 0.799 10.641 58.252 1.00 38.78 N -ATOM 3649 CA ASP A1291 0.809 9.171 58.126 1.00 37.09 C -ATOM 3650 C ASP A1291 2.200 8.554 58.381 1.00 34.43 C -ATOM 3651 O ASP A1291 2.318 7.328 58.375 1.00 32.93 O -ATOM 3652 CB ASP A1291 0.224 8.653 56.788 1.00 36.59 C -ATOM 3653 CG ASP A1291 -1.198 9.129 56.474 1.00 33.90 C -ATOM 3654 OD1 ASP A1291 -1.554 9.072 55.277 1.00 31.33 O -ATOM 3655 OD2 ASP A1291 -1.936 9.451 57.430 1.00 38.86 O1- -ATOM 3656 H ASP A1291 0.952 11.150 57.391 1.00 0.00 H -ATOM 3657 HA ASP A1291 0.171 8.770 58.915 1.00 0.00 H -ATOM 3658 HB3 ASP A1291 0.211 7.562 56.781 1.00 0.00 H -ATOM 3659 HB2 ASP A1291 0.878 8.975 55.977 1.00 0.00 H -ATOM 3660 N ILE A1292 3.221 9.393 58.628 1.00 31.45 N -ATOM 3661 CA ILE A1292 4.575 8.979 58.988 1.00 31.74 C -ATOM 3662 C ILE A1292 4.658 8.244 60.342 1.00 30.23 C -ATOM 3663 O ILE A1292 5.486 7.346 60.477 1.00 30.73 O -ATOM 3664 CB ILE A1292 5.550 10.196 59.005 1.00 32.46 C -ATOM 3665 CG1 ILE A1292 7.041 9.806 59.091 1.00 37.17 C -ATOM 3666 CG2 ILE A1292 5.245 11.226 60.114 1.00 32.56 C -ATOM 3667 CD1 ILE A1292 7.487 8.755 58.070 1.00 41.88 C -ATOM 3668 H ILE A1292 3.056 10.390 58.598 1.00 0.00 H -ATOM 3669 HA ILE A1292 4.890 8.277 58.219 1.00 0.00 H -ATOM 3670 HB ILE A1292 5.417 10.709 58.051 1.00 0.00 H -ATOM 3671 HG13 ILE A1292 7.274 9.445 60.091 1.00 0.00 H -ATOM 3672 HG12 ILE A1292 7.652 10.700 58.957 1.00 0.00 H -ATOM 3673 HG21 ILE A1292 5.822 12.139 59.963 1.00 0.00 H -ATOM 3674 HG22 ILE A1292 4.192 11.502 60.135 1.00 0.00 H -ATOM 3675 HG23 ILE A1292 5.495 10.847 61.103 1.00 0.00 H -ATOM 3676 HD11 ILE A1292 8.570 8.704 58.057 1.00 0.00 H -ATOM 3677 HD12 ILE A1292 7.129 7.758 58.326 1.00 0.00 H -ATOM 3678 HD13 ILE A1292 7.144 8.998 57.064 1.00 0.00 H -ATOM 3679 N THR A1293 3.796 8.607 61.307 1.00 28.00 N -ATOM 3680 CA THR A1293 3.811 8.040 62.653 1.00 27.06 C -ATOM 3681 C THR A1293 3.426 6.546 62.669 1.00 24.35 C -ATOM 3682 O THR A1293 4.199 5.752 63.202 1.00 22.22 O -ATOM 3683 CB THR A1293 2.904 8.827 63.633 1.00 25.30 C -ATOM 3684 CG2 THR A1293 3.037 8.409 65.108 1.00 25.44 C -ATOM 3685 OG1 THR A1293 3.212 10.205 63.547 1.00 28.71 O -ATOM 3686 H THR A1293 3.136 9.354 61.143 1.00 0.00 H -ATOM 3687 HA THR A1293 4.836 8.117 63.022 1.00 0.00 H -ATOM 3688 HB THR A1293 1.861 8.718 63.335 1.00 0.00 H -ATOM 3689 HG21 THR A1293 2.440 9.052 65.755 1.00 0.00 H -ATOM 3690 HG22 THR A1293 2.694 7.389 65.269 1.00 0.00 H -ATOM 3691 HG23 THR A1293 4.073 8.471 65.445 1.00 0.00 H -ATOM 3692 HG1 THR A1293 2.726 10.670 64.233 1.00 0.00 H -ATOM 3693 N VAL A1294 2.309 6.179 62.009 1.00 24.48 N -ATOM 3694 CA VAL A1294 1.898 4.781 61.820 1.00 26.22 C -ATOM 3695 C VAL A1294 2.835 3.969 60.904 1.00 24.70 C -ATOM 3696 O VAL A1294 2.963 2.766 61.122 1.00 25.94 O -ATOM 3697 CB VAL A1294 0.452 4.632 61.269 1.00 26.66 C -ATOM 3698 CG1 VAL A1294 -0.594 5.027 62.323 1.00 29.01 C -ATOM 3699 CG2 VAL A1294 0.196 5.318 59.911 1.00 27.92 C -ATOM 3700 H VAL A1294 1.718 6.882 61.586 1.00 0.00 H -ATOM 3701 HA VAL A1294 1.923 4.309 62.803 1.00 0.00 H -ATOM 3702 HB VAL A1294 0.277 3.569 61.091 1.00 0.00 H -ATOM 3703 HG11 VAL A1294 -1.607 4.951 61.928 1.00 0.00 H -ATOM 3704 HG12 VAL A1294 -0.533 4.371 63.192 1.00 0.00 H -ATOM 3705 HG13 VAL A1294 -0.450 6.043 62.682 1.00 0.00 H -ATOM 3706 HG21 VAL A1294 -0.840 5.187 59.598 1.00 0.00 H -ATOM 3707 HG22 VAL A1294 0.387 6.388 59.960 1.00 0.00 H -ATOM 3708 HG23 VAL A1294 0.820 4.906 59.119 1.00 0.00 H -ATOM 3709 N TYR A1295 3.499 4.631 59.938 1.00 23.54 N -ATOM 3710 CA TYR A1295 4.501 4.025 59.056 1.00 23.98 C -ATOM 3711 C TYR A1295 5.720 3.504 59.842 1.00 23.05 C -ATOM 3712 O TYR A1295 6.137 2.368 59.623 1.00 23.44 O -ATOM 3713 CB TYR A1295 4.892 5.046 57.965 1.00 23.41 C -ATOM 3714 CG TYR A1295 5.830 4.538 56.887 1.00 23.02 C -ATOM 3715 CD1 TYR A1295 7.229 4.674 57.022 1.00 27.50 C -ATOM 3716 CD2 TYR A1295 5.292 3.935 55.732 1.00 25.56 C -ATOM 3717 CE1 TYR A1295 8.086 4.190 56.013 1.00 26.51 C -ATOM 3718 CE2 TYR A1295 6.147 3.461 54.721 1.00 25.66 C -ATOM 3719 CZ TYR A1295 7.541 3.582 54.865 1.00 25.21 C -ATOM 3720 OH TYR A1295 8.348 3.097 53.881 1.00 28.55 O -ATOM 3721 H TYR A1295 3.336 5.620 59.814 1.00 0.00 H -ATOM 3722 HA TYR A1295 4.031 3.170 58.566 1.00 0.00 H -ATOM 3723 HB3 TYR A1295 5.348 5.925 58.412 1.00 0.00 H -ATOM 3724 HB2 TYR A1295 3.989 5.406 57.469 1.00 0.00 H -ATOM 3725 HD1 TYR A1295 7.648 5.138 57.903 1.00 0.00 H -ATOM 3726 HD2 TYR A1295 4.223 3.834 55.617 1.00 0.00 H -ATOM 3727 HE1 TYR A1295 9.156 4.280 56.127 1.00 0.00 H -ATOM 3728 HE2 TYR A1295 5.731 2.999 53.838 1.00 0.00 H -ATOM 3729 HH TYR A1295 9.275 3.346 53.969 1.00 0.00 H -ATOM 3730 N LEU A1296 6.228 4.324 60.778 1.00 24.08 N -ATOM 3731 CA LEU A1296 7.330 3.974 61.675 1.00 24.07 C -ATOM 3732 C LEU A1296 6.937 2.926 62.733 1.00 26.32 C -ATOM 3733 O LEU A1296 7.767 2.068 63.034 1.00 26.18 O -ATOM 3734 CB LEU A1296 7.884 5.248 62.348 1.00 24.27 C -ATOM 3735 CG LEU A1296 8.515 6.276 61.381 1.00 19.28 C -ATOM 3736 CD1 LEU A1296 8.804 7.594 62.127 1.00 25.98 C -ATOM 3737 CD2 LEU A1296 9.758 5.727 60.651 1.00 22.79 C -ATOM 3738 H LEU A1296 5.828 5.246 60.901 1.00 0.00 H -ATOM 3739 HA LEU A1296 8.121 3.532 61.069 1.00 0.00 H -ATOM 3740 HB3 LEU A1296 8.625 4.975 63.102 1.00 0.00 H -ATOM 3741 HB2 LEU A1296 7.071 5.731 62.890 1.00 0.00 H -ATOM 3742 HG LEU A1296 7.798 6.514 60.600 1.00 0.00 H -ATOM 3743 HD11 LEU A1296 9.734 8.064 61.813 1.00 0.00 H -ATOM 3744 HD12 LEU A1296 8.008 8.315 61.945 1.00 0.00 H -ATOM 3745 HD13 LEU A1296 8.865 7.452 63.206 1.00 0.00 H -ATOM 3746 HD21 LEU A1296 10.552 6.465 60.550 1.00 0.00 H -ATOM 3747 HD22 LEU A1296 10.184 4.871 61.171 1.00 0.00 H -ATOM 3748 HD23 LEU A1296 9.501 5.405 59.642 1.00 0.00 H -ATOM 3749 N LEU A1297 5.691 2.979 63.250 1.00 26.22 N -ATOM 3750 CA LEU A1297 5.143 2.001 64.205 1.00 26.04 C -ATOM 3751 C LEU A1297 4.976 0.589 63.612 1.00 26.59 C -ATOM 3752 O LEU A1297 5.102 -0.380 64.360 1.00 28.44 O -ATOM 3753 CB LEU A1297 3.784 2.481 64.763 1.00 27.54 C -ATOM 3754 CG LEU A1297 3.849 3.662 65.755 1.00 25.41 C -ATOM 3755 CD1 LEU A1297 2.435 4.207 66.041 1.00 26.13 C -ATOM 3756 CD2 LEU A1297 4.581 3.294 67.059 1.00 26.96 C -ATOM 3757 H LEU A1297 5.068 3.724 62.968 1.00 0.00 H -ATOM 3758 HA LEU A1297 5.852 1.910 65.028 1.00 0.00 H -ATOM 3759 HB3 LEU A1297 3.279 1.654 65.268 1.00 0.00 H -ATOM 3760 HB2 LEU A1297 3.140 2.741 63.924 1.00 0.00 H -ATOM 3761 HG LEU A1297 4.415 4.469 65.300 1.00 0.00 H -ATOM 3762 HD11 LEU A1297 2.234 4.309 67.108 1.00 0.00 H -ATOM 3763 HD12 LEU A1297 2.301 5.189 65.591 1.00 0.00 H -ATOM 3764 HD13 LEU A1297 1.656 3.562 65.633 1.00 0.00 H -ATOM 3765 HD21 LEU A1297 4.355 3.997 67.862 1.00 0.00 H -ATOM 3766 HD22 LEU A1297 4.310 2.296 67.404 1.00 0.00 H -ATOM 3767 HD23 LEU A1297 5.660 3.314 66.919 1.00 0.00 H -ATOM 3768 N GLN A1298 4.736 0.492 62.292 1.00 26.18 N -ATOM 3769 CA GLN A1298 4.689 -0.764 61.534 1.00 24.20 C -ATOM 3770 C GLN A1298 6.049 -1.481 61.391 1.00 23.07 C -ATOM 3771 O GLN A1298 6.066 -2.624 60.933 1.00 25.73 O -ATOM 3772 CB GLN A1298 4.038 -0.507 60.159 1.00 22.96 C -ATOM 3773 CG GLN A1298 2.504 -0.383 60.229 1.00 22.63 C -ATOM 3774 CD GLN A1298 1.868 0.062 58.908 1.00 23.20 C -ATOM 3775 NE2 GLN A1298 0.544 0.220 58.908 1.00 22.22 N -ATOM 3776 OE1 GLN A1298 2.548 0.254 57.901 1.00 21.77 O -ATOM 3777 H GLN A1298 4.616 1.337 61.750 1.00 0.00 H -ATOM 3778 HA GLN A1298 4.047 -1.455 62.084 1.00 0.00 H -ATOM 3779 HB3 GLN A1298 4.281 -1.313 59.463 1.00 0.00 H -ATOM 3780 HB2 GLN A1298 4.466 0.397 59.724 1.00 0.00 H -ATOM 3781 HG3 GLN A1298 2.216 0.324 61.006 1.00 0.00 H -ATOM 3782 HG2 GLN A1298 2.073 -1.342 60.518 1.00 0.00 H -ATOM 3783 HE22 GLN A1298 0.071 0.517 58.067 1.00 0.00 H -ATOM 3784 HE21 GLN A1298 0.007 0.058 59.747 1.00 0.00 H -ATOM 3785 N GLY A1299 7.149 -0.820 61.796 1.00 21.71 N -ATOM 3786 CA GLY A1299 8.503 -1.367 61.759 1.00 23.57 C -ATOM 3787 C GLY A1299 9.207 -1.021 60.441 1.00 23.23 C -ATOM 3788 O GLY A1299 10.069 -1.786 60.010 1.00 26.62 O -ATOM 3789 H GLY A1299 7.044 0.107 62.182 1.00 0.00 H -ATOM 3790 HA3 GLY A1299 8.499 -2.448 61.911 1.00 0.00 H -ATOM 3791 HA2 GLY A1299 9.074 -0.935 62.581 1.00 0.00 H -ATOM 3792 N ARG A1300 8.835 0.101 59.798 1.00 20.29 N -ATOM 3793 CA ARG A1300 9.387 0.543 58.517 1.00 21.62 C -ATOM 3794 C ARG A1300 10.343 1.723 58.717 1.00 21.75 C -ATOM 3795 O ARG A1300 10.117 2.562 59.589 1.00 19.73 O -ATOM 3796 CB ARG A1300 8.261 0.943 57.545 1.00 23.10 C -ATOM 3797 CG ARG A1300 7.102 -0.062 57.472 1.00 21.42 C -ATOM 3798 CD ARG A1300 6.016 0.370 56.483 1.00 22.60 C -ATOM 3799 NE ARG A1300 4.978 -0.657 56.349 1.00 19.86 N -ATOM 3800 CZ ARG A1300 5.086 -1.804 55.659 1.00 23.15 C -ATOM 3801 NH1 ARG A1300 4.065 -2.668 55.674 1.00 17.39 N -ATOM 3802 NH2 ARG A1300 6.191 -2.099 54.958 1.00 23.10 N1+ -ATOM 3803 H ARG A1300 8.119 0.693 60.197 1.00 0.00 H -ATOM 3804 HA ARG A1300 9.945 -0.271 58.052 1.00 0.00 H -ATOM 3805 HB3 ARG A1300 8.688 1.073 56.549 1.00 0.00 H -ATOM 3806 HB2 ARG A1300 7.859 1.917 57.820 1.00 0.00 H -ATOM 3807 HG3 ARG A1300 6.637 -0.095 58.457 1.00 0.00 H -ATOM 3808 HG2 ARG A1300 7.445 -1.076 57.266 1.00 0.00 H -ATOM 3809 HD3 ARG A1300 6.410 0.717 55.528 1.00 0.00 H -ATOM 3810 HD2 ARG A1300 5.490 1.216 56.927 1.00 0.00 H -ATOM 3811 HE ARG A1300 4.124 -0.479 56.867 1.00 0.00 H -ATOM 3812 HH12 ARG A1300 4.121 -3.538 55.164 1.00 0.00 H -ATOM 3813 HH11 ARG A1300 3.227 -2.454 56.196 1.00 0.00 H -ATOM 3814 HH22 ARG A1300 6.260 -2.964 54.442 1.00 0.00 H -ATOM 3815 HH21 ARG A1300 6.961 -1.446 54.937 1.00 0.00 H -ATOM 3816 N ARG A1301 11.379 1.768 57.873 1.00 21.28 N -ATOM 3817 CA ARG A1301 12.384 2.826 57.825 1.00 19.91 C -ATOM 3818 C ARG A1301 12.689 3.172 56.364 1.00 18.19 C -ATOM 3819 O ARG A1301 12.354 2.396 55.466 1.00 14.92 O -ATOM 3820 CB ARG A1301 13.671 2.351 58.540 1.00 21.23 C -ATOM 3821 CG ARG A1301 13.537 2.055 60.045 1.00 25.89 C -ATOM 3822 CD ARG A1301 13.261 3.306 60.895 1.00 20.34 C -ATOM 3823 NE ARG A1301 13.138 2.998 62.325 1.00 23.32 N -ATOM 3824 CZ ARG A1301 12.030 2.638 62.992 1.00 18.26 C -ATOM 3825 NH1 ARG A1301 10.847 2.497 62.381 1.00 18.57 N -ATOM 3826 NH2 ARG A1301 12.115 2.415 64.308 1.00 20.50 N1+ -ATOM 3827 H ARG A1301 11.477 1.048 57.168 1.00 0.00 H -ATOM 3828 HA ARG A1301 11.998 3.733 58.294 1.00 0.00 H -ATOM 3829 HB3 ARG A1301 14.453 3.102 58.415 1.00 0.00 H -ATOM 3830 HB2 ARG A1301 14.047 1.455 58.043 1.00 0.00 H -ATOM 3831 HG3 ARG A1301 14.518 1.683 60.339 1.00 0.00 H -ATOM 3832 HG2 ARG A1301 12.839 1.249 60.272 1.00 0.00 H -ATOM 3833 HD3 ARG A1301 12.470 3.950 60.516 1.00 0.00 H -ATOM 3834 HD2 ARG A1301 14.170 3.904 60.851 1.00 0.00 H -ATOM 3835 HE ARG A1301 14.012 2.993 62.838 1.00 0.00 H -ATOM 3836 HH12 ARG A1301 10.027 2.224 62.905 1.00 0.00 H -ATOM 3837 HH11 ARG A1301 10.766 2.641 61.380 1.00 0.00 H -ATOM 3838 HH22 ARG A1301 11.298 2.111 64.827 1.00 0.00 H -ATOM 3839 HH21 ARG A1301 12.996 2.556 64.786 1.00 0.00 H -ATOM 3840 N LEU A1302 13.366 4.316 56.164 1.00 16.41 N -ATOM 3841 CA LEU A1302 13.960 4.751 54.896 1.00 17.07 C -ATOM 3842 C LEU A1302 14.879 3.661 54.316 1.00 16.72 C -ATOM 3843 O LEU A1302 15.737 3.154 55.038 1.00 17.85 O -ATOM 3844 CB LEU A1302 14.781 6.036 55.137 1.00 16.09 C -ATOM 3845 CG LEU A1302 13.954 7.313 55.379 1.00 19.15 C -ATOM 3846 CD1 LEU A1302 14.813 8.437 56.001 1.00 23.46 C -ATOM 3847 CD2 LEU A1302 13.229 7.768 54.096 1.00 21.41 C -ATOM 3848 H LEU A1302 13.598 4.887 56.968 1.00 0.00 H -ATOM 3849 HA LEU A1302 13.155 4.956 54.190 1.00 0.00 H -ATOM 3850 HB3 LEU A1302 15.450 6.215 54.298 1.00 0.00 H -ATOM 3851 HB2 LEU A1302 15.424 5.860 55.995 1.00 0.00 H -ATOM 3852 HG LEU A1302 13.195 7.061 56.115 1.00 0.00 H -ATOM 3853 HD11 LEU A1302 14.697 9.395 55.498 1.00 0.00 H -ATOM 3854 HD12 LEU A1302 14.540 8.593 57.046 1.00 0.00 H -ATOM 3855 HD13 LEU A1302 15.876 8.197 55.977 1.00 0.00 H -ATOM 3856 HD21 LEU A1302 13.451 8.798 53.823 1.00 0.00 H -ATOM 3857 HD22 LEU A1302 13.508 7.156 53.239 1.00 0.00 H -ATOM 3858 HD23 LEU A1302 12.149 7.690 54.208 1.00 0.00 H -ATOM 3859 N LEU A1303 14.667 3.325 53.033 1.00 19.85 N -ATOM 3860 CA LEU A1303 15.453 2.345 52.278 1.00 19.82 C -ATOM 3861 C LEU A1303 16.885 2.846 52.060 1.00 19.08 C -ATOM 3862 O LEU A1303 17.091 4.056 51.979 1.00 19.76 O -ATOM 3863 CB LEU A1303 14.793 2.089 50.903 1.00 22.30 C -ATOM 3864 CG LEU A1303 13.350 1.538 50.946 1.00 26.01 C -ATOM 3865 CD1 LEU A1303 12.750 1.465 49.526 1.00 28.01 C -ATOM 3866 CD2 LEU A1303 13.253 0.190 51.684 1.00 26.84 C -ATOM 3867 H LEU A1303 13.963 3.822 52.501 1.00 0.00 H -ATOM 3868 HA LEU A1303 15.491 1.417 52.851 1.00 0.00 H -ATOM 3869 HB3 LEU A1303 15.410 1.393 50.332 1.00 0.00 H -ATOM 3870 HB2 LEU A1303 14.800 3.020 50.333 1.00 0.00 H -ATOM 3871 HG LEU A1303 12.737 2.248 51.498 1.00 0.00 H -ATOM 3872 HD11 LEU A1303 11.810 2.014 49.473 1.00 0.00 H -ATOM 3873 HD12 LEU A1303 13.415 1.896 48.778 1.00 0.00 H -ATOM 3874 HD13 LEU A1303 12.547 0.441 49.211 1.00 0.00 H -ATOM 3875 HD21 LEU A1303 12.515 -0.478 51.239 1.00 0.00 H -ATOM 3876 HD22 LEU A1303 14.207 -0.338 51.676 1.00 0.00 H -ATOM 3877 HD23 LEU A1303 12.963 0.338 52.725 1.00 0.00 H -ATOM 3878 N GLN A1304 17.838 1.910 51.939 1.00 16.27 N -ATOM 3879 CA GLN A1304 19.245 2.208 51.675 1.00 18.29 C -ATOM 3880 C GLN A1304 19.418 2.892 50.299 1.00 18.27 C -ATOM 3881 O GLN A1304 19.080 2.262 49.295 1.00 17.23 O -ATOM 3882 CB GLN A1304 20.041 0.891 51.737 1.00 15.67 C -ATOM 3883 CG GLN A1304 21.562 1.107 51.582 1.00 21.65 C -ATOM 3884 CD GLN A1304 22.397 -0.145 51.838 1.00 20.92 C -ATOM 3885 NE2 GLN A1304 23.710 -0.024 51.655 1.00 22.41 N -ATOM 3886 OE1 GLN A1304 21.879 -1.204 52.185 1.00 22.35 O -ATOM 3887 H GLN A1304 17.593 0.933 52.007 1.00 0.00 H -ATOM 3888 HA GLN A1304 19.604 2.829 52.492 1.00 0.00 H -ATOM 3889 HB3 GLN A1304 19.689 0.194 50.974 1.00 0.00 H -ATOM 3890 HB2 GLN A1304 19.840 0.411 52.694 1.00 0.00 H -ATOM 3891 HG3 GLN A1304 21.897 1.889 52.264 1.00 0.00 H -ATOM 3892 HG2 GLN A1304 21.792 1.453 50.576 1.00 0.00 H -ATOM 3893 HE22 GLN A1304 24.322 -0.828 51.780 1.00 0.00 H -ATOM 3894 HE21 GLN A1304 24.117 0.854 51.357 1.00 0.00 H -ATOM 3895 N PRO A1305 19.945 4.141 50.264 1.00 18.14 N -ATOM 3896 CA PRO A1305 20.361 4.791 49.004 1.00 19.91 C -ATOM 3897 C PRO A1305 21.406 3.969 48.225 1.00 20.59 C -ATOM 3898 O PRO A1305 22.240 3.310 48.846 1.00 20.97 O -ATOM 3899 CB PRO A1305 20.932 6.149 49.454 1.00 20.47 C -ATOM 3900 CG PRO A1305 20.325 6.397 50.823 1.00 18.86 C -ATOM 3901 CD PRO A1305 20.217 5.005 51.415 1.00 21.00 C -ATOM 3902 HA PRO A1305 19.466 4.946 48.400 1.00 0.00 H -ATOM 3903 HB3 PRO A1305 20.695 6.950 48.756 1.00 0.00 H -ATOM 3904 HB2 PRO A1305 22.018 6.112 49.529 1.00 0.00 H -ATOM 3905 HG3 PRO A1305 19.321 6.801 50.695 1.00 0.00 H -ATOM 3906 HG2 PRO A1305 20.887 7.091 51.446 1.00 0.00 H -ATOM 3907 HD2 PRO A1305 21.149 4.700 51.885 1.00 0.00 H -ATOM 3908 HD3 PRO A1305 19.440 4.985 52.176 1.00 0.00 H -ATOM 3909 N GLU A1306 21.336 4.016 46.885 1.00 23.13 N -ATOM 3910 CA GLU A1306 22.224 3.297 45.962 1.00 25.55 C -ATOM 3911 C GLU A1306 23.731 3.469 46.253 1.00 24.80 C -ATOM 3912 O GLU A1306 24.455 2.474 46.282 1.00 25.47 O -ATOM 3913 CB GLU A1306 21.860 3.690 44.512 1.00 25.74 C -ATOM 3914 CG GLU A1306 22.782 3.089 43.425 1.00 30.54 C -ATOM 3915 CD GLU A1306 22.341 3.405 41.995 1.00 31.56 C -ATOM 3916 OE1 GLU A1306 21.645 4.427 41.802 1.00 37.64 O -ATOM 3917 OE2 GLU A1306 22.728 2.614 41.108 1.00 43.87 O1- -ATOM 3918 H GLU A1306 20.611 4.574 46.453 1.00 0.00 H -ATOM 3919 HA GLU A1306 22.002 2.235 46.081 1.00 0.00 H -ATOM 3920 HB3 GLU A1306 21.867 4.778 44.426 1.00 0.00 H -ATOM 3921 HB2 GLU A1306 20.832 3.382 44.315 1.00 0.00 H -ATOM 3922 HG3 GLU A1306 22.831 2.006 43.544 1.00 0.00 H -ATOM 3923 HG2 GLU A1306 23.801 3.464 43.528 1.00 0.00 H -ATOM 3924 N TYR A1307 24.150 4.722 46.487 1.00 23.98 N -ATOM 3925 CA TYR A1307 25.534 5.105 46.772 1.00 25.38 C -ATOM 3926 C TYR A1307 25.900 5.060 48.266 1.00 24.81 C -ATOM 3927 O TYR A1307 27.073 5.263 48.578 1.00 30.90 O -ATOM 3928 CB TYR A1307 25.798 6.500 46.169 1.00 23.22 C -ATOM 3929 CG TYR A1307 25.887 6.491 44.654 1.00 26.82 C -ATOM 3930 CD1 TYR A1307 24.728 6.633 43.863 1.00 16.58 C -ATOM 3931 CD2 TYR A1307 27.139 6.306 44.031 1.00 26.97 C -ATOM 3932 CE1 TYR A1307 24.820 6.586 42.458 1.00 18.70 C -ATOM 3933 CE2 TYR A1307 27.232 6.264 42.627 1.00 25.09 C -ATOM 3934 CZ TYR A1307 26.073 6.404 41.840 1.00 25.19 C -ATOM 3935 OH TYR A1307 26.162 6.357 40.479 1.00 26.20 O -ATOM 3936 H TYR A1307 23.478 5.479 46.456 1.00 0.00 H -ATOM 3937 HA TYR A1307 26.201 4.399 46.273 1.00 0.00 H -ATOM 3938 HB3 TYR A1307 26.744 6.896 46.539 1.00 0.00 H -ATOM 3939 HB2 TYR A1307 25.039 7.213 46.493 1.00 0.00 H -ATOM 3940 HD1 TYR A1307 23.763 6.762 44.327 1.00 0.00 H -ATOM 3941 HD2 TYR A1307 28.032 6.185 44.628 1.00 0.00 H -ATOM 3942 HE1 TYR A1307 23.926 6.681 41.859 1.00 0.00 H -ATOM 3943 HE2 TYR A1307 28.195 6.118 42.160 1.00 0.00 H -ATOM 3944 HH TYR A1307 27.051 6.163 40.170 1.00 0.00 H -ATOM 3945 N CYS A1308 24.932 4.778 49.158 1.00 25.88 N -ATOM 3946 CA CYS A1308 25.172 4.589 50.588 1.00 24.63 C -ATOM 3947 C CYS A1308 25.873 3.232 50.821 1.00 24.49 C -ATOM 3948 O CYS A1308 25.266 2.209 50.500 1.00 23.12 O -ATOM 3949 CB CYS A1308 23.856 4.650 51.388 1.00 26.80 C -ATOM 3950 SG CYS A1308 24.143 4.467 53.169 1.00 27.29 S -ATOM 3951 H CYS A1308 23.996 4.580 48.831 1.00 0.00 H -ATOM 3952 HA CYS A1308 25.774 5.432 50.913 1.00 0.00 H -ATOM 3953 HB3 CYS A1308 23.170 3.864 51.082 1.00 0.00 H -ATOM 3954 HB2 CYS A1308 23.358 5.603 51.229 1.00 0.00 H -ATOM 3955 HG CYS A1308 24.578 3.204 53.119 1.00 0.00 H -ATOM 3956 N PRO A1309 27.103 3.227 51.389 1.00 26.48 N -ATOM 3957 CA PRO A1309 27.760 1.972 51.796 1.00 26.01 C -ATOM 3958 C PRO A1309 27.053 1.332 53.008 1.00 25.34 C -ATOM 3959 O PRO A1309 26.492 2.058 53.830 1.00 25.93 O -ATOM 3960 CB PRO A1309 29.190 2.431 52.117 1.00 25.30 C -ATOM 3961 CG PRO A1309 29.035 3.849 52.636 1.00 26.26 C -ATOM 3962 CD PRO A1309 27.894 4.398 51.789 1.00 24.85 C -ATOM 3963 HA PRO A1309 27.775 1.258 50.970 1.00 0.00 H -ATOM 3964 HB3 PRO A1309 29.763 2.441 51.192 1.00 0.00 H -ATOM 3965 HB2 PRO A1309 29.724 1.787 52.812 1.00 0.00 H -ATOM 3966 HG3 PRO A1309 29.943 4.447 52.578 1.00 0.00 H -ATOM 3967 HG2 PRO A1309 28.734 3.808 53.681 1.00 0.00 H -ATOM 3968 HD2 PRO A1309 27.327 5.130 52.364 1.00 0.00 H -ATOM 3969 HD3 PRO A1309 28.287 4.884 50.896 1.00 0.00 H -ATOM 3970 N ASP A1310 27.074 -0.011 53.085 1.00 26.00 N -ATOM 3971 CA ASP A1310 26.391 -0.791 54.132 1.00 25.31 C -ATOM 3972 C ASP A1310 26.721 -0.405 55.595 1.00 24.79 C -ATOM 3973 O ASP A1310 25.771 -0.299 56.368 1.00 22.89 O -ATOM 3974 CB ASP A1310 26.453 -2.333 53.966 1.00 26.25 C -ATOM 3975 CG ASP A1310 26.138 -2.890 52.572 1.00 25.77 C -ATOM 3976 OD1 ASP A1310 25.560 -2.151 51.746 1.00 23.62 O -ATOM 3977 OD2 ASP A1310 26.426 -4.091 52.380 1.00 34.30 O1- -ATOM 3978 H ASP A1310 27.525 -0.550 52.359 1.00 0.00 H -ATOM 3979 HA ASP A1310 25.338 -0.530 54.007 1.00 0.00 H -ATOM 3980 HB3 ASP A1310 25.744 -2.787 54.659 1.00 0.00 H -ATOM 3981 HB2 ASP A1310 27.446 -2.686 54.242 1.00 0.00 H -ATOM 3982 N PRO A1311 27.997 -0.095 55.944 1.00 26.09 N -ATOM 3983 CA PRO A1311 28.347 0.437 57.278 1.00 24.30 C -ATOM 3984 C PRO A1311 27.722 1.793 57.647 1.00 22.72 C -ATOM 3985 O PRO A1311 27.465 2.015 58.829 1.00 20.18 O -ATOM 3986 CB PRO A1311 29.881 0.516 57.265 1.00 26.63 C -ATOM 3987 CG PRO A1311 30.306 -0.509 56.231 1.00 25.36 C -ATOM 3988 CD PRO A1311 29.212 -0.385 55.182 1.00 26.91 C -ATOM 3989 HA PRO A1311 28.039 -0.309 58.012 1.00 0.00 H -ATOM 3990 HB3 PRO A1311 30.323 0.329 58.244 1.00 0.00 H -ATOM 3991 HB2 PRO A1311 30.210 1.503 56.935 1.00 0.00 H -ATOM 3992 HG3 PRO A1311 30.278 -1.506 56.674 1.00 0.00 H -ATOM 3993 HG2 PRO A1311 31.308 -0.340 55.837 1.00 0.00 H -ATOM 3994 HD2 PRO A1311 29.426 0.460 54.533 1.00 0.00 H -ATOM 3995 HD3 PRO A1311 29.153 -1.284 54.569 1.00 0.00 H -ATOM 3996 N LEU A1312 27.475 2.669 56.657 1.00 22.22 N -ATOM 3997 CA LEU A1312 26.794 3.946 56.878 1.00 23.47 C -ATOM 3998 C LEU A1312 25.274 3.769 57.004 1.00 22.72 C -ATOM 3999 O LEU A1312 24.667 4.501 57.782 1.00 23.43 O -ATOM 4000 CB LEU A1312 27.173 4.957 55.777 1.00 23.51 C -ATOM 4001 CG LEU A1312 26.701 6.408 56.036 1.00 24.01 C -ATOM 4002 CD1 LEU A1312 27.392 7.044 57.264 1.00 25.91 C -ATOM 4003 CD2 LEU A1312 26.864 7.261 54.771 1.00 24.73 C -ATOM 4004 H LEU A1312 27.690 2.430 55.699 1.00 0.00 H -ATOM 4005 HA LEU A1312 27.148 4.346 57.828 1.00 0.00 H -ATOM 4006 HB3 LEU A1312 26.760 4.610 54.830 1.00 0.00 H -ATOM 4007 HB2 LEU A1312 28.254 4.963 55.648 1.00 0.00 H -ATOM 4008 HG LEU A1312 25.632 6.402 56.246 1.00 0.00 H -ATOM 4009 HD11 LEU A1312 27.856 8.005 57.040 1.00 0.00 H -ATOM 4010 HD12 LEU A1312 26.672 7.216 58.065 1.00 0.00 H -ATOM 4011 HD13 LEU A1312 28.180 6.409 57.668 1.00 0.00 H -ATOM 4012 HD21 LEU A1312 27.134 8.294 54.986 1.00 0.00 H -ATOM 4013 HD22 LEU A1312 27.617 6.853 54.094 1.00 0.00 H -ATOM 4014 HD23 LEU A1312 25.922 7.288 54.231 1.00 0.00 H -ATOM 4015 N TYR A1313 24.686 2.790 56.292 1.00 22.04 N -ATOM 4016 CA TYR A1313 23.271 2.445 56.442 1.00 23.29 C -ATOM 4017 C TYR A1313 22.969 1.799 57.806 1.00 24.91 C -ATOM 4018 O TYR A1313 21.920 2.086 58.375 1.00 24.29 O -ATOM 4019 CB TYR A1313 22.783 1.571 55.269 1.00 21.35 C -ATOM 4020 CG TYR A1313 21.281 1.338 55.268 1.00 21.41 C -ATOM 4021 CD1 TYR A1313 20.402 2.440 55.199 1.00 17.65 C -ATOM 4022 CD2 TYR A1313 20.755 0.033 55.368 1.00 16.12 C -ATOM 4023 CE1 TYR A1313 19.010 2.244 55.257 1.00 18.22 C -ATOM 4024 CE2 TYR A1313 19.360 -0.165 55.410 1.00 14.55 C -ATOM 4025 CZ TYR A1313 18.489 0.941 55.363 1.00 18.60 C -ATOM 4026 OH TYR A1313 17.140 0.749 55.417 1.00 18.05 O -ATOM 4027 H TYR A1313 25.234 2.219 55.661 1.00 0.00 H -ATOM 4028 HA TYR A1313 22.717 3.385 56.405 1.00 0.00 H -ATOM 4029 HB3 TYR A1313 23.307 0.613 55.268 1.00 0.00 H -ATOM 4030 HB2 TYR A1313 23.039 2.049 54.325 1.00 0.00 H -ATOM 4031 HD1 TYR A1313 20.791 3.443 55.112 1.00 0.00 H -ATOM 4032 HD2 TYR A1313 21.416 -0.820 55.420 1.00 0.00 H -ATOM 4033 HE1 TYR A1313 18.352 3.099 55.212 1.00 0.00 H -ATOM 4034 HE2 TYR A1313 18.963 -1.166 55.489 1.00 0.00 H -ATOM 4035 HH TYR A1313 16.649 1.578 55.372 1.00 0.00 H -ATOM 4036 N GLU A1314 23.919 1.014 58.342 1.00 22.33 N -ATOM 4037 CA GLU A1314 23.907 0.518 59.720 1.00 22.04 C -ATOM 4038 C GLU A1314 23.902 1.655 60.757 1.00 21.08 C -ATOM 4039 O GLU A1314 23.144 1.563 61.719 1.00 20.55 O -ATOM 4040 CB GLU A1314 25.115 -0.405 59.951 1.00 22.20 C -ATOM 4041 CG GLU A1314 25.012 -1.778 59.261 1.00 21.66 C -ATOM 4042 CD GLU A1314 26.314 -2.585 59.325 1.00 27.62 C -ATOM 4043 OE1 GLU A1314 27.276 -2.115 59.976 1.00 32.04 O -ATOM 4044 OE2 GLU A1314 26.324 -3.671 58.706 1.00 35.95 O1- -ATOM 4045 H GLU A1314 24.743 0.792 57.799 1.00 0.00 H -ATOM 4046 HA GLU A1314 22.993 -0.061 59.864 1.00 0.00 H -ATOM 4047 HB3 GLU A1314 25.265 -0.562 61.021 1.00 0.00 H -ATOM 4048 HB2 GLU A1314 26.009 0.103 59.596 1.00 0.00 H -ATOM 4049 HG3 GLU A1314 24.728 -1.667 58.216 1.00 0.00 H -ATOM 4050 HG2 GLU A1314 24.220 -2.364 59.727 1.00 0.00 H -ATOM 4051 N VAL A1315 24.695 2.718 60.521 1.00 20.50 N -ATOM 4052 CA VAL A1315 24.710 3.938 61.334 1.00 20.10 C -ATOM 4053 C VAL A1315 23.369 4.707 61.291 1.00 22.14 C -ATOM 4054 O VAL A1315 22.927 5.161 62.345 1.00 22.83 O -ATOM 4055 CB VAL A1315 25.905 4.872 60.960 1.00 22.68 C -ATOM 4056 CG1 VAL A1315 25.787 6.330 61.445 1.00 21.46 C -ATOM 4057 CG2 VAL A1315 27.239 4.288 61.458 1.00 24.14 C -ATOM 4058 H VAL A1315 25.288 2.721 59.703 1.00 0.00 H -ATOM 4059 HA VAL A1315 24.854 3.622 62.370 1.00 0.00 H -ATOM 4060 HB VAL A1315 25.979 4.914 59.876 1.00 0.00 H -ATOM 4061 HG11 VAL A1315 26.713 6.881 61.275 1.00 0.00 H -ATOM 4062 HG12 VAL A1315 24.998 6.873 60.925 1.00 0.00 H -ATOM 4063 HG13 VAL A1315 25.570 6.358 62.510 1.00 0.00 H -ATOM 4064 HG21 VAL A1315 28.085 4.880 61.109 1.00 0.00 H -ATOM 4065 HG22 VAL A1315 27.277 4.267 62.548 1.00 0.00 H -ATOM 4066 HG23 VAL A1315 27.389 3.269 61.107 1.00 0.00 H -ATOM 4067 N MET A1316 22.722 4.794 60.111 1.00 20.97 N -ATOM 4068 CA MET A1316 21.375 5.362 59.955 1.00 19.51 C -ATOM 4069 C MET A1316 20.306 4.578 60.738 1.00 18.97 C -ATOM 4070 O MET A1316 19.492 5.199 61.416 1.00 18.82 O -ATOM 4071 CB MET A1316 20.948 5.424 58.476 1.00 21.27 C -ATOM 4072 CG MET A1316 21.747 6.362 57.569 1.00 19.54 C -ATOM 4073 SD MET A1316 21.154 6.286 55.857 1.00 24.04 S -ATOM 4074 CE MET A1316 22.598 6.939 54.993 1.00 26.65 C -ATOM 4075 H MET A1316 23.147 4.407 59.279 1.00 0.00 H -ATOM 4076 HA MET A1316 21.395 6.381 60.347 1.00 0.00 H -ATOM 4077 HB3 MET A1316 19.914 5.756 58.437 1.00 0.00 H -ATOM 4078 HB2 MET A1316 20.946 4.426 58.039 1.00 0.00 H -ATOM 4079 HG3 MET A1316 22.804 6.110 57.592 1.00 0.00 H -ATOM 4080 HG2 MET A1316 21.664 7.389 57.923 1.00 0.00 H -ATOM 4081 HE1 MET A1316 22.428 6.942 53.916 1.00 0.00 H -ATOM 4082 HE2 MET A1316 22.806 7.952 55.313 1.00 0.00 H -ATOM 4083 HE3 MET A1316 23.474 6.332 55.215 1.00 0.00 H -ATOM 4084 N LEU A1317 20.330 3.238 60.646 1.00 17.12 N -ATOM 4085 CA LEU A1317 19.389 2.353 61.337 1.00 18.97 C -ATOM 4086 C LEU A1317 19.552 2.383 62.868 1.00 19.54 C -ATOM 4087 O LEU A1317 18.536 2.375 63.562 1.00 20.46 O -ATOM 4088 CB LEU A1317 19.513 0.913 60.797 1.00 21.01 C -ATOM 4089 CG LEU A1317 19.043 0.717 59.336 1.00 19.59 C -ATOM 4090 CD1 LEU A1317 19.481 -0.668 58.817 1.00 19.01 C -ATOM 4091 CD2 LEU A1317 17.529 0.968 59.154 1.00 20.56 C -ATOM 4092 H LEU A1317 21.017 2.789 60.053 1.00 0.00 H -ATOM 4093 HA LEU A1317 18.383 2.719 61.126 1.00 0.00 H -ATOM 4094 HB3 LEU A1317 18.949 0.229 61.433 1.00 0.00 H -ATOM 4095 HB2 LEU A1317 20.556 0.602 60.882 1.00 0.00 H -ATOM 4096 HG LEU A1317 19.542 1.455 58.711 1.00 0.00 H -ATOM 4097 HD11 LEU A1317 18.708 -1.175 58.240 1.00 0.00 H -ATOM 4098 HD12 LEU A1317 20.352 -0.572 58.169 1.00 0.00 H -ATOM 4099 HD13 LEU A1317 19.765 -1.338 59.630 1.00 0.00 H -ATOM 4100 HD21 LEU A1317 17.011 0.127 58.695 1.00 0.00 H -ATOM 4101 HD22 LEU A1317 17.028 1.161 60.101 1.00 0.00 H -ATOM 4102 HD23 LEU A1317 17.356 1.833 58.514 1.00 0.00 H -ATOM 4103 N LYS A1318 20.802 2.480 63.361 1.00 22.82 N -ATOM 4104 CA LYS A1318 21.135 2.722 64.770 1.00 24.97 C -ATOM 4105 C LYS A1318 20.558 4.045 65.302 1.00 24.35 C -ATOM 4106 O LYS A1318 20.032 4.063 66.414 1.00 21.09 O -ATOM 4107 CB LYS A1318 22.663 2.742 64.959 1.00 26.78 C -ATOM 4108 CG LYS A1318 23.366 1.383 65.022 1.00 33.01 C -ATOM 4109 CD LYS A1318 24.865 1.576 65.328 1.00 36.31 C -ATOM 4110 CE LYS A1318 25.787 0.736 64.441 1.00 40.11 C -ATOM 4111 NZ LYS A1318 27.200 1.028 64.732 1.00 38.72 N1+ -ATOM 4112 H LYS A1318 21.586 2.452 62.721 1.00 0.00 H -ATOM 4113 HA LYS A1318 20.714 1.907 65.361 1.00 0.00 H -ATOM 4114 HB3 LYS A1318 22.891 3.218 65.907 1.00 0.00 H -ATOM 4115 HB2 LYS A1318 23.127 3.370 64.200 1.00 0.00 H -ATOM 4116 HG3 LYS A1318 23.219 0.835 64.094 1.00 0.00 H -ATOM 4117 HG2 LYS A1318 22.914 0.770 65.803 1.00 0.00 H -ATOM 4118 HD3 LYS A1318 25.046 1.318 66.372 1.00 0.00 H -ATOM 4119 HD2 LYS A1318 25.144 2.627 65.233 1.00 0.00 H -ATOM 4120 HE3 LYS A1318 25.601 0.956 63.388 1.00 0.00 H -ATOM 4121 HE2 LYS A1318 25.598 -0.328 64.589 1.00 0.00 H -ATOM 4122 HZ1 LYS A1318 27.399 0.801 65.696 1.00 0.00 H -ATOM 4123 HZ2 LYS A1318 27.787 0.474 64.125 1.00 0.00 H -ATOM 4124 HZ3 LYS A1318 27.381 2.008 64.575 1.00 0.00 H -ATOM 4125 N CYS A1319 20.647 5.113 64.489 1.00 22.00 N -ATOM 4126 CA CYS A1319 20.076 6.432 64.771 1.00 22.24 C -ATOM 4127 C CYS A1319 18.546 6.403 64.918 1.00 19.64 C -ATOM 4128 O CYS A1319 18.009 7.212 65.671 1.00 18.75 O -ATOM 4129 CB CYS A1319 20.457 7.469 63.697 1.00 21.47 C -ATOM 4130 SG CYS A1319 22.201 7.936 63.826 1.00 24.32 S -ATOM 4131 H CYS A1319 21.108 5.014 63.594 1.00 0.00 H -ATOM 4132 HA CYS A1319 20.477 6.759 65.731 1.00 0.00 H -ATOM 4133 HB3 CYS A1319 19.849 8.365 63.789 1.00 0.00 H -ATOM 4134 HB2 CYS A1319 20.280 7.095 62.695 1.00 0.00 H -ATOM 4135 HG CYS A1319 22.687 6.773 63.378 1.00 0.00 H -ATOM 4136 N TRP A1320 17.882 5.466 64.221 1.00 20.56 N -ATOM 4137 CA TRP A1320 16.430 5.311 64.213 1.00 21.48 C -ATOM 4138 C TRP A1320 15.933 4.150 65.095 1.00 22.31 C -ATOM 4139 O TRP A1320 14.818 3.677 64.869 1.00 15.69 O -ATOM 4140 CB TRP A1320 15.934 5.167 62.764 1.00 21.89 C -ATOM 4141 CG TRP A1320 16.391 6.183 61.764 1.00 18.27 C -ATOM 4142 CD1 TRP A1320 16.531 7.511 61.972 1.00 18.62 C -ATOM 4143 CD2 TRP A1320 16.706 5.962 60.359 1.00 13.78 C -ATOM 4144 CE2 TRP A1320 17.040 7.217 59.767 1.00 17.49 C -ATOM 4145 CE3 TRP A1320 16.752 4.821 59.523 1.00 18.08 C -ATOM 4146 NE1 TRP A1320 16.915 8.124 60.800 1.00 14.84 N -ATOM 4147 CZ2 TRP A1320 17.391 7.330 58.412 1.00 16.21 C -ATOM 4148 CZ3 TRP A1320 17.120 4.923 58.167 1.00 17.99 C -ATOM 4149 CH2 TRP A1320 17.443 6.176 57.613 1.00 16.25 C -ATOM 4150 H TRP A1320 18.398 4.834 63.624 1.00 0.00 H -ATOM 4151 HA TRP A1320 15.987 6.219 64.612 1.00 0.00 H -ATOM 4152 HB3 TRP A1320 14.845 5.185 62.750 1.00 0.00 H -ATOM 4153 HB2 TRP A1320 16.236 4.193 62.380 1.00 0.00 H -ATOM 4154 HD1 TRP A1320 16.370 8.004 62.918 1.00 0.00 H -ATOM 4155 HE3 TRP A1320 16.508 3.853 59.934 1.00 0.00 H -ATOM 4156 HE1 TRP A1320 17.076 9.120 60.739 1.00 0.00 H -ATOM 4157 HZ2 TRP A1320 17.621 8.288 57.979 1.00 0.00 H -ATOM 4158 HZ3 TRP A1320 17.153 4.039 57.548 1.00 0.00 H -ATOM 4159 HH2 TRP A1320 17.725 6.253 56.573 1.00 0.00 H -ATOM 4160 N HIS A1321 16.727 3.715 66.094 1.00 21.41 N -ATOM 4161 CA HIS A1321 16.311 2.719 67.091 1.00 22.13 C -ATOM 4162 C HIS A1321 15.093 3.243 67.890 1.00 23.25 C -ATOM 4163 O HIS A1321 15.121 4.409 68.284 1.00 23.46 O -ATOM 4164 CB HIS A1321 17.500 2.427 68.035 1.00 21.33 C -ATOM 4165 CG HIS A1321 17.341 1.174 68.866 1.00 22.44 C -ATOM 4166 CD2 HIS A1321 18.012 -0.026 68.754 1.00 28.14 C -ATOM 4167 ND1 HIS A1321 16.415 1.066 69.912 1.00 23.90 N -ATOM 4168 CE1 HIS A1321 16.545 -0.173 70.365 1.00 28.12 C -ATOM 4169 NE2 HIS A1321 17.482 -0.864 69.719 1.00 21.69 N -ATOM 4170 H HIS A1321 17.641 4.126 66.222 1.00 0.00 H -ATOM 4171 HA HIS A1321 16.077 1.819 66.524 1.00 0.00 H -ATOM 4172 HB3 HIS A1321 17.687 3.267 68.705 1.00 0.00 H -ATOM 4173 HB2 HIS A1321 18.408 2.299 67.446 1.00 0.00 H -ATOM 4174 HD2 HIS A1321 18.796 -0.342 68.082 1.00 0.00 H -ATOM 4175 HE1 HIS A1321 15.962 -0.574 71.181 1.00 0.00 H -ATOM 4176 HE2 HIS A1321 17.765 -1.818 69.907 1.00 0.00 H -ATOM 4177 N PRO A1322 14.041 2.412 68.089 1.00 24.74 N -ATOM 4178 CA PRO A1322 12.813 2.840 68.792 1.00 25.53 C -ATOM 4179 C PRO A1322 13.014 3.355 70.232 1.00 26.41 C -ATOM 4180 O PRO A1322 12.299 4.275 70.629 1.00 26.43 O -ATOM 4181 CB PRO A1322 11.895 1.607 68.732 1.00 26.23 C -ATOM 4182 CG PRO A1322 12.836 0.429 68.537 1.00 26.40 C -ATOM 4183 CD PRO A1322 13.931 1.016 67.658 1.00 22.61 C -ATOM 4184 HA PRO A1322 12.352 3.649 68.222 1.00 0.00 H -ATOM 4185 HB3 PRO A1322 11.238 1.693 67.865 1.00 0.00 H -ATOM 4186 HB2 PRO A1322 11.256 1.487 69.608 1.00 0.00 H -ATOM 4187 HG3 PRO A1322 12.353 -0.445 68.100 1.00 0.00 H -ATOM 4188 HG2 PRO A1322 13.257 0.137 69.501 1.00 0.00 H -ATOM 4189 HD2 PRO A1322 14.849 0.439 67.760 1.00 0.00 H -ATOM 4190 HD3 PRO A1322 13.633 0.999 66.610 1.00 0.00 H -ATOM 4191 N LYS A1323 14.010 2.810 70.953 1.00 26.75 N -ATOM 4192 CA LYS A1323 14.469 3.338 72.235 1.00 26.01 C -ATOM 4193 C LYS A1323 15.599 4.352 72.020 1.00 25.79 C -ATOM 4194 O LYS A1323 16.607 4.027 71.392 1.00 24.38 O -ATOM 4195 CB LYS A1323 14.888 2.187 73.169 1.00 26.29 C -ATOM 4196 CG LYS A1323 13.668 1.463 73.764 1.00 32.36 C -ATOM 4197 CD LYS A1323 13.996 0.627 75.008 1.00 32.41 C -ATOM 4198 CE LYS A1323 12.729 0.177 75.748 1.00 36.90 C -ATOM 4199 NZ LYS A1323 13.059 -0.488 77.019 1.00 36.94 N1+ -ATOM 4200 H LYS A1323 14.579 2.077 70.551 1.00 0.00 H -ATOM 4201 HA LYS A1323 13.644 3.863 72.720 1.00 0.00 H -ATOM 4202 HB3 LYS A1323 15.459 2.611 73.995 1.00 0.00 H -ATOM 4203 HB2 LYS A1323 15.563 1.489 72.674 1.00 0.00 H -ATOM 4204 HG3 LYS A1323 13.208 0.832 73.002 1.00 0.00 H -ATOM 4205 HG2 LYS A1323 12.914 2.202 74.038 1.00 0.00 H -ATOM 4206 HD3 LYS A1323 14.624 1.205 75.685 1.00 0.00 H -ATOM 4207 HD2 LYS A1323 14.584 -0.244 74.714 1.00 0.00 H -ATOM 4208 HE3 LYS A1323 12.145 -0.503 75.127 1.00 0.00 H -ATOM 4209 HE2 LYS A1323 12.094 1.036 75.972 1.00 0.00 H -ATOM 4210 HZ1 LYS A1323 13.574 0.154 77.606 1.00 0.00 H -ATOM 4211 HZ2 LYS A1323 12.210 -0.766 77.489 1.00 0.00 H -ATOM 4212 HZ3 LYS A1323 13.627 -1.303 76.836 1.00 0.00 H -ATOM 4213 N ALA A1324 15.388 5.560 72.566 1.00 26.42 N -ATOM 4214 CA ALA A1324 16.283 6.712 72.503 1.00 23.52 C -ATOM 4215 C ALA A1324 17.681 6.456 73.086 1.00 23.41 C -ATOM 4216 O ALA A1324 18.667 6.871 72.480 1.00 21.50 O -ATOM 4217 CB ALA A1324 15.598 7.893 73.209 1.00 25.57 C -ATOM 4218 H ALA A1324 14.527 5.715 73.076 1.00 0.00 H -ATOM 4219 HA ALA A1324 16.408 6.972 71.455 1.00 0.00 H -ATOM 4220 HB1 ALA A1324 16.247 8.763 73.271 1.00 0.00 H -ATOM 4221 HB2 ALA A1324 14.699 8.198 72.673 1.00 0.00 H -ATOM 4222 HB3 ALA A1324 15.305 7.633 74.228 1.00 0.00 H -ATOM 4223 N GLU A1325 17.737 5.750 74.227 1.00 25.00 N -ATOM 4224 CA GLU A1325 18.961 5.401 74.958 1.00 27.53 C -ATOM 4225 C GLU A1325 19.889 4.441 74.186 1.00 28.45 C -ATOM 4226 O GLU A1325 21.099 4.483 74.404 1.00 30.71 O -ATOM 4227 CB GLU A1325 18.650 4.828 76.372 1.00 29.43 C -ATOM 4228 CG GLU A1325 17.255 5.107 76.981 1.00 39.45 C -ATOM 4229 CD GLU A1325 16.160 4.210 76.398 1.00 42.41 C -ATOM 4230 OE1 GLU A1325 15.272 4.763 75.712 1.00 43.08 O -ATOM 4231 OE2 GLU A1325 16.249 2.983 76.620 1.00 49.71 O1- -ATOM 4232 H GLU A1325 16.870 5.437 74.648 1.00 0.00 H -ATOM 4233 HA GLU A1325 19.502 6.338 75.098 1.00 0.00 H -ATOM 4234 HB3 GLU A1325 19.392 5.235 77.059 1.00 0.00 H -ATOM 4235 HB2 GLU A1325 18.826 3.750 76.394 1.00 0.00 H -ATOM 4236 HG3 GLU A1325 16.988 6.159 76.870 1.00 0.00 H -ATOM 4237 HG2 GLU A1325 17.289 4.915 78.054 1.00 0.00 H -ATOM 4238 N MET A1326 19.308 3.610 73.305 1.00 27.21 N -ATOM 4239 CA MET A1326 20.012 2.635 72.469 1.00 26.49 C -ATOM 4240 C MET A1326 20.590 3.227 71.172 1.00 25.82 C -ATOM 4241 O MET A1326 21.374 2.543 70.512 1.00 26.16 O -ATOM 4242 CB MET A1326 19.054 1.473 72.153 1.00 25.92 C -ATOM 4243 CG MET A1326 18.643 0.633 73.372 1.00 35.08 C -ATOM 4244 SD MET A1326 19.998 -0.160 74.288 1.00 48.17 S -ATOM 4245 CE MET A1326 20.771 -1.146 72.976 1.00 48.56 C -ATOM 4246 H MET A1326 18.306 3.653 73.181 1.00 0.00 H -ATOM 4247 HA MET A1326 20.865 2.245 73.025 1.00 0.00 H -ATOM 4248 HB3 MET A1326 19.483 0.815 71.397 1.00 0.00 H -ATOM 4249 HB2 MET A1326 18.154 1.886 71.702 1.00 0.00 H -ATOM 4250 HG3 MET A1326 17.956 -0.147 73.048 1.00 0.00 H -ATOM 4251 HG2 MET A1326 18.081 1.250 74.074 1.00 0.00 H -ATOM 4252 HE1 MET A1326 21.535 -1.797 73.398 1.00 0.00 H -ATOM 4253 HE2 MET A1326 20.025 -1.764 72.478 1.00 0.00 H -ATOM 4254 HE3 MET A1326 21.243 -0.500 72.236 1.00 0.00 H -ATOM 4255 N ARG A1327 20.232 4.478 70.835 1.00 25.27 N -ATOM 4256 CA ARG A1327 20.838 5.228 69.734 1.00 23.86 C -ATOM 4257 C ARG A1327 22.264 5.678 70.113 1.00 22.91 C -ATOM 4258 O ARG A1327 22.510 5.950 71.290 1.00 21.22 O -ATOM 4259 CB ARG A1327 19.979 6.460 69.404 1.00 22.84 C -ATOM 4260 CG ARG A1327 18.529 6.133 69.049 1.00 20.80 C -ATOM 4261 CD ARG A1327 17.675 7.391 68.905 1.00 22.49 C -ATOM 4262 NE ARG A1327 16.277 6.995 68.743 1.00 19.68 N -ATOM 4263 CZ ARG A1327 15.203 7.694 69.128 1.00 26.71 C -ATOM 4264 NH1 ARG A1327 15.309 8.946 69.587 1.00 21.93 N -ATOM 4265 NH2 ARG A1327 14.006 7.103 69.072 1.00 17.01 N1+ -ATOM 4266 H ARG A1327 19.585 4.987 71.422 1.00 0.00 H -ATOM 4267 HA ARG A1327 20.852 4.562 68.871 1.00 0.00 H -ATOM 4268 HB3 ARG A1327 20.414 7.003 68.570 1.00 0.00 H -ATOM 4269 HB2 ARG A1327 19.994 7.143 70.252 1.00 0.00 H -ATOM 4270 HG3 ARG A1327 18.077 5.502 69.813 1.00 0.00 H -ATOM 4271 HG2 ARG A1327 18.504 5.558 68.123 1.00 0.00 H -ATOM 4272 HD3 ARG A1327 17.980 8.009 68.063 1.00 0.00 H -ATOM 4273 HD2 ARG A1327 17.795 7.998 69.802 1.00 0.00 H -ATOM 4274 HE ARG A1327 16.122 6.065 68.372 1.00 0.00 H -ATOM 4275 HH12 ARG A1327 14.485 9.430 69.943 1.00 0.00 H -ATOM 4276 HH11 ARG A1327 16.205 9.416 69.589 1.00 0.00 H -ATOM 4277 HH22 ARG A1327 13.174 7.597 69.396 1.00 0.00 H -ATOM 4278 HH21 ARG A1327 13.931 6.141 68.771 1.00 0.00 H -ATOM 4279 N PRO A1328 23.176 5.763 69.121 1.00 23.87 N -ATOM 4280 CA PRO A1328 24.565 6.178 69.356 1.00 24.32 C -ATOM 4281 C PRO A1328 24.660 7.661 69.742 1.00 24.24 C -ATOM 4282 O PRO A1328 23.953 8.492 69.176 1.00 24.73 O -ATOM 4283 CB PRO A1328 25.258 5.889 68.012 1.00 25.43 C -ATOM 4284 CG PRO A1328 24.157 6.017 66.972 1.00 29.92 C -ATOM 4285 CD PRO A1328 22.934 5.487 67.708 1.00 24.51 C -ATOM 4286 HA PRO A1328 25.016 5.566 70.140 1.00 0.00 H -ATOM 4287 HB3 PRO A1328 25.637 4.867 68.017 1.00 0.00 H -ATOM 4288 HB2 PRO A1328 26.107 6.542 67.806 1.00 0.00 H -ATOM 4289 HG3 PRO A1328 24.366 5.485 66.044 1.00 0.00 H -ATOM 4290 HG2 PRO A1328 24.006 7.069 66.729 1.00 0.00 H -ATOM 4291 HD2 PRO A1328 22.023 5.940 67.322 1.00 0.00 H -ATOM 4292 HD3 PRO A1328 22.855 4.407 67.617 1.00 0.00 H -ATOM 4293 N SER A1329 25.554 7.968 70.691 1.00 22.44 N -ATOM 4294 CA SER A1329 25.986 9.332 70.993 1.00 21.37 C -ATOM 4295 C SER A1329 26.663 9.987 69.773 1.00 19.91 C -ATOM 4296 O SER A1329 27.218 9.275 68.935 1.00 21.32 O -ATOM 4297 CB SER A1329 26.920 9.278 72.221 1.00 20.72 C -ATOM 4298 OG SER A1329 28.183 8.706 71.928 1.00 24.03 O -ATOM 4299 H SER A1329 26.085 7.227 71.133 1.00 0.00 H -ATOM 4300 HA SER A1329 25.100 9.915 71.254 1.00 0.00 H -ATOM 4301 HB3 SER A1329 26.456 8.708 73.026 1.00 0.00 H -ATOM 4302 HB2 SER A1329 27.081 10.280 72.613 1.00 0.00 H -ATOM 4303 HG SER A1329 28.078 7.749 71.895 1.00 0.00 H -ATOM 4304 N PHE A1330 26.642 11.327 69.707 1.00 18.79 N -ATOM 4305 CA PHE A1330 27.360 12.081 68.676 1.00 16.58 C -ATOM 4306 C PHE A1330 28.888 11.879 68.689 1.00 20.29 C -ATOM 4307 O PHE A1330 29.503 11.967 67.630 1.00 21.08 O -ATOM 4308 CB PHE A1330 26.970 13.568 68.707 1.00 18.93 C -ATOM 4309 CG PHE A1330 25.606 13.873 68.120 1.00 18.69 C -ATOM 4310 CD1 PHE A1330 25.386 13.700 66.738 1.00 20.83 C -ATOM 4311 CD2 PHE A1330 24.532 14.271 68.944 1.00 19.66 C -ATOM 4312 CE1 PHE A1330 24.133 13.951 66.201 1.00 20.55 C -ATOM 4313 CE2 PHE A1330 23.287 14.523 68.385 1.00 17.29 C -ATOM 4314 CZ PHE A1330 23.091 14.366 67.019 1.00 20.67 C -ATOM 4315 H PHE A1330 26.166 11.868 70.418 1.00 0.00 H -ATOM 4316 HA PHE A1330 27.024 11.684 67.719 1.00 0.00 H -ATOM 4317 HB3 PHE A1330 27.689 14.147 68.128 1.00 0.00 H -ATOM 4318 HB2 PHE A1330 27.019 13.946 69.728 1.00 0.00 H -ATOM 4319 HD1 PHE A1330 26.193 13.387 66.092 1.00 0.00 H -ATOM 4320 HD2 PHE A1330 24.675 14.404 70.004 1.00 0.00 H -ATOM 4321 HE1 PHE A1330 23.978 13.839 65.141 1.00 0.00 H -ATOM 4322 HE2 PHE A1330 22.470 14.848 69.012 1.00 0.00 H -ATOM 4323 HZ PHE A1330 22.127 14.579 66.585 1.00 0.00 H -ATOM 4324 N SER A1331 29.461 11.543 69.858 1.00 19.14 N -ATOM 4325 CA SER A1331 30.853 11.125 70.016 1.00 20.81 C -ATOM 4326 C SER A1331 31.158 9.782 69.321 1.00 22.31 C -ATOM 4327 O SER A1331 32.187 9.690 68.650 1.00 23.18 O -ATOM 4328 CB SER A1331 31.217 11.123 71.513 1.00 23.22 C -ATOM 4329 OG SER A1331 32.590 10.850 71.718 1.00 33.51 O -ATOM 4330 H SER A1331 28.893 11.515 70.696 1.00 0.00 H -ATOM 4331 HA SER A1331 31.471 11.878 69.531 1.00 0.00 H -ATOM 4332 HB3 SER A1331 30.623 10.385 72.055 1.00 0.00 H -ATOM 4333 HB2 SER A1331 30.998 12.095 71.957 1.00 0.00 H -ATOM 4334 HG SER A1331 32.744 9.915 71.559 1.00 0.00 H -ATOM 4335 N GLU A1332 30.249 8.795 69.437 1.00 22.48 N -ATOM 4336 CA GLU A1332 30.328 7.534 68.691 1.00 22.31 C -ATOM 4337 C GLU A1332 30.136 7.731 67.176 1.00 22.18 C -ATOM 4338 O GLU A1332 30.852 7.095 66.405 1.00 21.04 O -ATOM 4339 CB GLU A1332 29.377 6.466 69.288 1.00 23.76 C -ATOM 4340 CG GLU A1332 29.328 5.148 68.474 1.00 27.21 C -ATOM 4341 CD GLU A1332 28.515 4.013 69.100 1.00 32.63 C -ATOM 4342 OE1 GLU A1332 28.194 4.099 70.302 1.00 45.75 O -ATOM 4343 OE2 GLU A1332 28.241 3.050 68.348 1.00 40.40 O1- -ATOM 4344 H GLU A1332 29.418 8.935 69.997 1.00 0.00 H -ATOM 4345 HA GLU A1332 31.342 7.150 68.822 1.00 0.00 H -ATOM 4346 HB3 GLU A1332 28.369 6.873 69.375 1.00 0.00 H -ATOM 4347 HB2 GLU A1332 29.701 6.252 70.308 1.00 0.00 H -ATOM 4348 HG3 GLU A1332 30.340 4.777 68.311 1.00 0.00 H -ATOM 4349 HG2 GLU A1332 28.897 5.335 67.491 1.00 0.00 H -ATOM 4350 N LEU A1333 29.206 8.617 66.780 1.00 21.49 N -ATOM 4351 CA LEU A1333 28.920 8.942 65.381 1.00 21.02 C -ATOM 4352 C LEU A1333 30.110 9.591 64.663 1.00 21.57 C -ATOM 4353 O LEU A1333 30.402 9.175 63.547 1.00 23.57 O -ATOM 4354 CB LEU A1333 27.662 9.828 65.272 1.00 23.60 C -ATOM 4355 CG LEU A1333 26.357 9.088 65.629 1.00 16.73 C -ATOM 4356 CD1 LEU A1333 25.187 10.071 65.842 1.00 24.85 C -ATOM 4357 CD2 LEU A1333 26.040 7.996 64.589 1.00 25.41 C -ATOM 4358 H LEU A1333 28.643 9.089 67.476 1.00 0.00 H -ATOM 4359 HA LEU A1333 28.730 7.998 64.869 1.00 0.00 H -ATOM 4360 HB3 LEU A1333 27.569 10.230 64.261 1.00 0.00 H -ATOM 4361 HB2 LEU A1333 27.791 10.696 65.915 1.00 0.00 H -ATOM 4362 HG LEU A1333 26.500 8.578 66.580 1.00 0.00 H -ATOM 4363 HD11 LEU A1333 24.277 9.770 65.327 1.00 0.00 H -ATOM 4364 HD12 LEU A1333 24.939 10.148 66.901 1.00 0.00 H -ATOM 4365 HD13 LEU A1333 25.433 11.073 65.494 1.00 0.00 H -ATOM 4366 HD21 LEU A1333 25.025 8.058 64.204 1.00 0.00 H -ATOM 4367 HD22 LEU A1333 26.702 8.055 63.725 1.00 0.00 H -ATOM 4368 HD23 LEU A1333 26.163 7.002 65.021 1.00 0.00 H -ATOM 4369 N VAL A1334 30.811 10.532 65.321 1.00 19.83 N -ATOM 4370 CA VAL A1334 32.051 11.126 64.812 1.00 22.08 C -ATOM 4371 C VAL A1334 33.162 10.081 64.599 1.00 19.58 C -ATOM 4372 O VAL A1334 33.827 10.137 63.568 1.00 18.26 O -ATOM 4373 CB VAL A1334 32.579 12.260 65.742 1.00 21.88 C -ATOM 4374 CG1 VAL A1334 34.034 12.721 65.489 1.00 22.46 C -ATOM 4375 CG2 VAL A1334 31.668 13.488 65.648 1.00 21.11 C -ATOM 4376 H VAL A1334 30.505 10.838 66.235 1.00 0.00 H -ATOM 4377 HA VAL A1334 31.822 11.560 63.837 1.00 0.00 H -ATOM 4378 HB VAL A1334 32.528 11.904 66.772 1.00 0.00 H -ATOM 4379 HG11 VAL A1334 34.283 13.579 66.111 1.00 0.00 H -ATOM 4380 HG12 VAL A1334 34.764 11.947 65.729 1.00 0.00 H -ATOM 4381 HG13 VAL A1334 34.181 13.015 64.449 1.00 0.00 H -ATOM 4382 HG21 VAL A1334 31.969 14.260 66.354 1.00 0.00 H -ATOM 4383 HG22 VAL A1334 31.705 13.914 64.647 1.00 0.00 H -ATOM 4384 HG23 VAL A1334 30.629 13.246 65.849 1.00 0.00 H -ATOM 4385 N SER A1335 33.320 9.146 65.551 1.00 20.93 N -ATOM 4386 CA SER A1335 34.343 8.101 65.517 1.00 20.76 C -ATOM 4387 C SER A1335 34.095 7.044 64.421 1.00 20.51 C -ATOM 4388 O SER A1335 35.030 6.716 63.690 1.00 19.16 O -ATOM 4389 CB SER A1335 34.468 7.478 66.922 1.00 23.28 C -ATOM 4390 OG SER A1335 35.560 6.585 67.001 1.00 23.28 O -ATOM 4391 H SER A1335 32.713 9.152 66.360 1.00 0.00 H -ATOM 4392 HA SER A1335 35.292 8.591 65.290 1.00 0.00 H -ATOM 4393 HB3 SER A1335 33.555 6.948 67.196 1.00 0.00 H -ATOM 4394 HB2 SER A1335 34.614 8.257 67.670 1.00 0.00 H -ATOM 4395 HG SER A1335 36.376 7.093 66.970 1.00 0.00 H -ATOM 4396 N ARG A1336 32.847 6.554 64.303 1.00 21.07 N -ATOM 4397 CA ARG A1336 32.458 5.563 63.297 1.00 23.09 C -ATOM 4398 C ARG A1336 32.393 6.142 61.876 1.00 21.31 C -ATOM 4399 O ARG A1336 32.810 5.453 60.947 1.00 18.63 O -ATOM 4400 CB ARG A1336 31.119 4.897 63.666 1.00 23.19 C -ATOM 4401 CG ARG A1336 31.195 4.001 64.912 1.00 25.24 C -ATOM 4402 CD ARG A1336 29.875 3.257 65.151 1.00 29.12 C -ATOM 4403 NE ARG A1336 29.975 2.271 66.234 1.00 33.30 N -ATOM 4404 CZ ARG A1336 30.512 1.042 66.155 1.00 35.77 C -ATOM 4405 NH1 ARG A1336 30.992 0.556 65.003 1.00 35.45 N -ATOM 4406 NH2 ARG A1336 30.553 0.282 67.256 1.00 33.04 N1+ -ATOM 4407 H ARG A1336 32.123 6.860 64.941 1.00 0.00 H -ATOM 4408 HA ARG A1336 33.223 4.784 63.294 1.00 0.00 H -ATOM 4409 HB3 ARG A1336 30.804 4.272 62.828 1.00 0.00 H -ATOM 4410 HB2 ARG A1336 30.339 5.651 63.789 1.00 0.00 H -ATOM 4411 HG3 ARG A1336 31.391 4.647 65.766 1.00 0.00 H -ATOM 4412 HG2 ARG A1336 32.028 3.298 64.868 1.00 0.00 H -ATOM 4413 HD3 ARG A1336 29.427 2.862 64.239 1.00 0.00 H -ATOM 4414 HD2 ARG A1336 29.165 3.988 65.537 1.00 0.00 H -ATOM 4415 HE ARG A1336 29.574 2.567 67.122 1.00 0.00 H -ATOM 4416 HH12 ARG A1336 31.406 -0.365 64.968 1.00 0.00 H -ATOM 4417 HH11 ARG A1336 30.964 1.113 64.156 1.00 0.00 H -ATOM 4418 HH22 ARG A1336 30.959 -0.642 67.233 1.00 0.00 H -ATOM 4419 HH21 ARG A1336 30.189 0.639 68.129 1.00 0.00 H -ATOM 4420 N ILE A1337 31.904 7.384 61.721 1.00 19.84 N -ATOM 4421 CA ILE A1337 31.831 8.055 60.421 1.00 20.09 C -ATOM 4422 C ILE A1337 33.212 8.551 59.943 1.00 19.25 C -ATOM 4423 O ILE A1337 33.425 8.557 58.734 1.00 21.69 O -ATOM 4424 CB ILE A1337 30.775 9.199 60.391 1.00 20.45 C -ATOM 4425 CG1 ILE A1337 29.360 8.619 60.631 1.00 20.09 C -ATOM 4426 CG2 ILE A1337 30.753 10.039 59.096 1.00 18.87 C -ATOM 4427 CD1 ILE A1337 28.311 9.675 60.989 1.00 23.76 C -ATOM 4428 H ILE A1337 31.563 7.905 62.519 1.00 0.00 H -ATOM 4429 HA ILE A1337 31.502 7.315 59.690 1.00 0.00 H -ATOM 4430 HB ILE A1337 31.013 9.884 61.205 1.00 0.00 H -ATOM 4431 HG13 ILE A1337 29.371 7.880 61.431 1.00 0.00 H -ATOM 4432 HG12 ILE A1337 29.033 8.075 59.744 1.00 0.00 H -ATOM 4433 HG21 ILE A1337 30.017 10.841 59.149 1.00 0.00 H -ATOM 4434 HG22 ILE A1337 31.709 10.511 58.891 1.00 0.00 H -ATOM 4435 HG23 ILE A1337 30.502 9.417 58.237 1.00 0.00 H -ATOM 4436 HD11 ILE A1337 27.504 9.218 61.558 1.00 0.00 H -ATOM 4437 HD12 ILE A1337 28.731 10.477 61.598 1.00 0.00 H -ATOM 4438 HD13 ILE A1337 27.880 10.121 60.094 1.00 0.00 H -ATOM 4439 N SER A1338 34.147 8.864 60.867 1.00 20.11 N -ATOM 4440 CA SER A1338 35.568 9.104 60.562 1.00 19.13 C -ATOM 4441 C SER A1338 36.233 7.891 59.897 1.00 14.89 C -ATOM 4442 O SER A1338 36.929 8.055 58.895 1.00 12.88 O -ATOM 4443 CB SER A1338 36.368 9.460 61.836 1.00 21.35 C -ATOM 4444 OG SER A1338 36.252 10.823 62.169 1.00 31.01 O -ATOM 4445 H SER A1338 33.900 8.851 61.847 1.00 0.00 H -ATOM 4446 HA SER A1338 35.633 9.931 59.854 1.00 0.00 H -ATOM 4447 HB3 SER A1338 37.433 9.273 61.693 1.00 0.00 H -ATOM 4448 HB2 SER A1338 36.064 8.851 62.686 1.00 0.00 H -ATOM 4449 HG SER A1338 35.366 10.961 62.520 1.00 0.00 H -ATOM 4450 N ALA A1339 35.979 6.701 60.467 1.00 16.95 N -ATOM 4451 CA ALA A1339 36.464 5.423 59.964 1.00 16.40 C -ATOM 4452 C ALA A1339 35.867 5.051 58.598 1.00 16.62 C -ATOM 4453 O ALA A1339 36.632 4.639 57.732 1.00 19.80 O -ATOM 4454 CB ALA A1339 36.219 4.337 61.018 1.00 18.24 C -ATOM 4455 H ALA A1339 35.402 6.660 61.295 1.00 0.00 H -ATOM 4456 HA ALA A1339 37.545 5.510 59.832 1.00 0.00 H -ATOM 4457 HB1 ALA A1339 36.448 3.342 60.636 1.00 0.00 H -ATOM 4458 HB2 ALA A1339 36.843 4.501 61.897 1.00 0.00 H -ATOM 4459 HB3 ALA A1339 35.185 4.342 61.356 1.00 0.00 H -ATOM 4460 N ILE A1340 34.551 5.260 58.402 1.00 19.62 N -ATOM 4461 CA ILE A1340 33.863 5.034 57.124 1.00 18.74 C -ATOM 4462 C ILE A1340 34.347 5.999 56.021 1.00 16.84 C -ATOM 4463 O ILE A1340 34.643 5.535 54.922 1.00 17.09 O -ATOM 4464 CB ILE A1340 32.312 5.126 57.263 1.00 19.06 C -ATOM 4465 CG1 ILE A1340 31.774 3.987 58.160 1.00 22.38 C -ATOM 4466 CG2 ILE A1340 31.537 5.135 55.923 1.00 22.91 C -ATOM 4467 CD1 ILE A1340 30.378 4.255 58.743 1.00 22.27 C -ATOM 4468 H ILE A1340 33.981 5.601 59.165 1.00 0.00 H -ATOM 4469 HA ILE A1340 34.108 4.021 56.798 1.00 0.00 H -ATOM 4470 HB ILE A1340 32.092 6.069 57.765 1.00 0.00 H -ATOM 4471 HG13 ILE A1340 32.451 3.798 58.990 1.00 0.00 H -ATOM 4472 HG12 ILE A1340 31.763 3.057 57.593 1.00 0.00 H -ATOM 4473 HG21 ILE A1340 30.463 5.183 56.089 1.00 0.00 H -ATOM 4474 HG22 ILE A1340 31.783 5.999 55.309 1.00 0.00 H -ATOM 4475 HG23 ILE A1340 31.741 4.237 55.339 1.00 0.00 H -ATOM 4476 HD11 ILE A1340 30.145 3.538 59.531 1.00 0.00 H -ATOM 4477 HD12 ILE A1340 30.309 5.252 59.178 1.00 0.00 H -ATOM 4478 HD13 ILE A1340 29.606 4.167 57.981 1.00 0.00 H -ATOM 4479 N PHE A1341 34.466 7.297 56.358 1.00 16.34 N -ATOM 4480 CA PHE A1341 35.014 8.371 55.522 1.00 14.31 C -ATOM 4481 C PHE A1341 36.407 8.062 54.951 1.00 17.09 C -ATOM 4482 O PHE A1341 36.639 8.304 53.767 1.00 15.55 O -ATOM 4483 CB PHE A1341 34.996 9.694 56.330 1.00 17.01 C -ATOM 4484 CG PHE A1341 35.725 10.895 55.751 1.00 17.04 C -ATOM 4485 CD1 PHE A1341 35.116 11.682 54.753 1.00 21.57 C -ATOM 4486 CD2 PHE A1341 37.062 11.162 56.117 1.00 25.86 C -ATOM 4487 CE1 PHE A1341 35.806 12.755 54.204 1.00 21.96 C -ATOM 4488 CE2 PHE A1341 37.737 12.232 55.546 1.00 24.75 C -ATOM 4489 CZ PHE A1341 37.107 13.032 54.601 1.00 23.91 C -ATOM 4490 H PHE A1341 34.187 7.583 57.288 1.00 0.00 H -ATOM 4491 HA PHE A1341 34.343 8.491 54.668 1.00 0.00 H -ATOM 4492 HB3 PHE A1341 35.411 9.519 57.322 1.00 0.00 H -ATOM 4493 HB2 PHE A1341 33.966 9.997 56.502 1.00 0.00 H -ATOM 4494 HD1 PHE A1341 34.110 11.463 54.428 1.00 0.00 H -ATOM 4495 HD2 PHE A1341 37.561 10.544 56.848 1.00 0.00 H -ATOM 4496 HE1 PHE A1341 35.335 13.377 53.457 1.00 0.00 H -ATOM 4497 HE2 PHE A1341 38.754 12.446 55.840 1.00 0.00 H -ATOM 4498 HZ PHE A1341 37.636 13.866 54.164 1.00 0.00 H -ATOM 4499 N SER A1342 37.290 7.521 55.810 1.00 13.16 N -ATOM 4500 CA SER A1342 38.681 7.201 55.494 1.00 13.78 C -ATOM 4501 C SER A1342 38.875 6.067 54.465 1.00 16.59 C -ATOM 4502 O SER A1342 39.928 6.042 53.828 1.00 15.11 O -ATOM 4503 CB SER A1342 39.464 6.966 56.805 1.00 9.49 C -ATOM 4504 OG SER A1342 39.279 5.673 57.348 1.00 12.15 O -ATOM 4505 H SER A1342 37.008 7.362 56.768 1.00 0.00 H -ATOM 4506 HA SER A1342 39.092 8.103 55.041 1.00 0.00 H -ATOM 4507 HB3 SER A1342 39.211 7.717 57.555 1.00 0.00 H -ATOM 4508 HB2 SER A1342 40.531 7.084 56.613 1.00 0.00 H -ATOM 4509 HG SER A1342 38.349 5.545 57.559 1.00 0.00 H -ATOM 4510 N THR A1343 37.877 5.177 54.297 1.00 17.80 N -ATOM 4511 CA THR A1343 37.921 4.067 53.334 1.00 20.93 C -ATOM 4512 C THR A1343 37.669 4.491 51.868 1.00 24.47 C -ATOM 4513 O THR A1343 37.935 3.685 50.975 1.00 22.49 O -ATOM 4514 CB THR A1343 36.913 2.933 53.680 1.00 20.84 C -ATOM 4515 CG2 THR A1343 37.007 2.429 55.124 1.00 21.23 C -ATOM 4516 OG1 THR A1343 35.565 3.254 53.380 1.00 20.85 O -ATOM 4517 H THR A1343 37.034 5.260 54.848 1.00 0.00 H -ATOM 4518 HA THR A1343 38.922 3.634 53.371 1.00 0.00 H -ATOM 4519 HB THR A1343 37.157 2.080 53.045 1.00 0.00 H -ATOM 4520 HG21 THR A1343 36.411 1.527 55.262 1.00 0.00 H -ATOM 4521 HG22 THR A1343 38.036 2.194 55.397 1.00 0.00 H -ATOM 4522 HG23 THR A1343 36.631 3.172 55.818 1.00 0.00 H -ATOM 4523 HG1 THR A1343 35.274 3.966 53.960 1.00 0.00 H -ATOM 4524 N PHE A1344 37.172 5.718 51.637 1.00 25.46 N -ATOM 4525 CA PHE A1344 36.903 6.244 50.299 1.00 28.10 C -ATOM 4526 C PHE A1344 38.091 7.024 49.727 1.00 29.55 C -ATOM 4527 O PHE A1344 38.874 7.611 50.473 1.00 27.14 O -ATOM 4528 CB PHE A1344 35.631 7.112 50.314 1.00 26.38 C -ATOM 4529 CG PHE A1344 34.360 6.303 50.447 1.00 28.98 C -ATOM 4530 CD1 PHE A1344 33.877 5.950 51.722 1.00 25.64 C -ATOM 4531 CD2 PHE A1344 33.776 5.719 49.303 1.00 23.97 C -ATOM 4532 CE1 PHE A1344 32.815 5.066 51.840 1.00 25.05 C -ATOM 4533 CE2 PHE A1344 32.716 4.837 49.440 1.00 28.51 C -ATOM 4534 CZ PHE A1344 32.238 4.514 50.703 1.00 29.59 C -ATOM 4535 H PHE A1344 36.979 6.336 52.412 1.00 0.00 H -ATOM 4536 HA PHE A1344 36.714 5.411 49.617 1.00 0.00 H -ATOM 4537 HB3 PHE A1344 35.556 7.668 49.380 1.00 0.00 H -ATOM 4538 HB2 PHE A1344 35.677 7.850 51.116 1.00 0.00 H -ATOM 4539 HD1 PHE A1344 34.343 6.362 52.602 1.00 0.00 H -ATOM 4540 HD2 PHE A1344 34.156 5.949 48.320 1.00 0.00 H -ATOM 4541 HE1 PHE A1344 32.447 4.797 52.819 1.00 0.00 H -ATOM 4542 HE2 PHE A1344 32.266 4.392 48.565 1.00 0.00 H -ATOM 4543 HZ PHE A1344 31.421 3.819 50.795 1.00 0.00 H -ATOM 4544 N ILE A1345 38.160 7.029 48.389 1.00 32.90 N -ATOM 4545 CA ILE A1345 39.115 7.787 47.589 1.00 34.94 C -ATOM 4546 C ILE A1345 38.491 9.160 47.266 1.00 37.10 C -ATOM 4547 O ILE A1345 37.318 9.225 46.893 1.00 37.24 O -ATOM 4548 CB ILE A1345 39.433 7.023 46.267 1.00 36.18 C -ATOM 4549 CG1 ILE A1345 40.078 5.642 46.553 1.00 35.98 C -ATOM 4550 CG2 ILE A1345 40.314 7.810 45.273 1.00 36.37 C -ATOM 4551 CD1 ILE A1345 39.906 4.630 45.410 1.00 39.06 C -ATOM 4552 H ILE A1345 37.473 6.507 47.860 1.00 0.00 H -ATOM 4553 HA ILE A1345 40.042 7.928 48.149 1.00 0.00 H -ATOM 4554 HB ILE A1345 38.482 6.836 45.765 1.00 0.00 H -ATOM 4555 HG13 ILE A1345 39.649 5.187 47.445 1.00 0.00 H -ATOM 4556 HG12 ILE A1345 41.138 5.768 46.777 1.00 0.00 H -ATOM 4557 HG21 ILE A1345 40.570 7.208 44.402 1.00 0.00 H -ATOM 4558 HG22 ILE A1345 39.808 8.690 44.887 1.00 0.00 H -ATOM 4559 HG23 ILE A1345 41.247 8.130 45.737 1.00 0.00 H -ATOM 4560 HD11 ILE A1345 40.242 3.640 45.721 1.00 0.00 H -ATOM 4561 HD12 ILE A1345 38.861 4.544 45.111 1.00 0.00 H -ATOM 4562 HD13 ILE A1345 40.487 4.909 44.532 1.00 0.00 H -ATOM 4563 N GLY A1346 39.287 10.231 47.421 1.00 38.45 N -ATOM 4564 CA GLY A1346 38.852 11.623 47.246 1.00 39.35 C -ATOM 4565 C GLY A1346 38.762 12.075 45.777 1.00 40.44 C -ATOM 4566 O GLY A1346 38.536 13.260 45.537 1.00 41.45 O -ATOM 4567 H GLY A1346 40.241 10.092 47.721 1.00 0.00 H -ATOM 4568 HA3 GLY A1346 39.551 12.273 47.773 1.00 0.00 H -ATOM 4569 HA2 GLY A1346 37.874 11.771 47.705 1.00 0.00 H -ATOM 4570 N NME A1346A 38.936 11.161 44.810 1.00 0.00 N -ATOM 4571 CH3 NME A1346A 38.862 11.424 43.380 1.00 0.00 C -ATOM 4572 H NME A1346A 39.106 10.205 45.084 1.00 0.00 H -ATOM 4573 1HA NME A1346A 38.858 12.488 43.137 1.00 0.00 H -ATOM 4574 2HA NME A1346A 39.718 10.971 42.880 1.00 0.00 H -ATOM 4575 3HA NME A1346A 37.955 10.980 42.968 1.00 0.00 H -CONECT 2538 2543 -CONECT 2543 2538 -CONECT 4570 4571 -CONECT 4571 4570 4573 4574 4575 -CONECT 4573 4571 -CONECT 4574 4571 -CONECT 4575 4571 -ENDMDL -END diff --git a/atm/cmet/001.prep/proteins/cmet/protein.pdb b/atm/cmet/001.prep/proteins/cmet/protein.pdb deleted file mode 100644 index 5e3a6ae..0000000 --- a/atm/cmet/001.prep/proteins/cmet/protein.pdb +++ /dev/null @@ -1,4576 +0,0 @@ -ATOM 1 N LEU A 1 15.743 40.920 84.379 1.00 43.21 N -ATOM 2 CA LEU A 1 15.476 40.166 83.150 1.00 43.45 C -ATOM 3 C LEU A 1 16.775 39.851 82.390 1.00 43.77 C -ATOM 4 O LEU A 1 17.671 40.695 82.329 1.00 43.91 O -ATOM 5 CB LEU A 1 14.471 40.963 82.279 1.00 42.92 C -ATOM 6 CG LEU A 1 14.044 40.309 80.937 1.00 42.93 C -ATOM 7 CD1 LEU A 1 13.414 38.910 81.123 1.00 42.75 C -ATOM 8 CD2 LEU A 1 13.129 41.255 80.131 1.00 41.81 C -ATOM 9 H1 LEU A 1 15.383 41.864 84.400 1.00 0.00 H -ATOM 10 HA LEU A 1 15.015 39.224 83.452 1.00 0.00 H -ATOM 11 HB3 LEU A 1 14.902 41.943 82.065 1.00 0.00 H -ATOM 12 HB2 LEU A 1 13.575 41.157 82.869 1.00 0.00 H -ATOM 13 HG LEU A 1 14.940 40.181 80.328 1.00 0.00 H -ATOM 14 HD11 LEU A 1 12.512 38.774 80.527 1.00 0.00 H -ATOM 15 HD12 LEU A 1 14.111 38.130 80.817 1.00 0.00 H -ATOM 16 HD13 LEU A 1 13.141 38.718 82.160 1.00 0.00 H -ATOM 17 HD21 LEU A 1 13.504 41.381 79.114 1.00 0.00 H -ATOM 18 HD22 LEU A 1 12.104 40.890 80.056 1.00 0.00 H -ATOM 19 HD23 LEU A 1 13.077 42.249 80.575 1.00 0.00 H -ATOM 20 N VAL A 2 16.830 38.642 81.812 1.00 43.99 N -ATOM 21 CA VAL A 2 17.943 38.139 81.009 1.00 44.40 C -ATOM 22 C VAL A 2 17.959 38.723 79.578 1.00 44.93 C -ATOM 23 O VAL A 2 17.909 38.000 78.581 1.00 45.77 O -ATOM 24 CB VAL A 2 17.976 36.587 80.993 0.00 45.99 C -ATOM 25 CG1 VAL A 2 18.451 36.028 82.343 0.00 45.94 C -ATOM 26 CG2 VAL A 2 16.635 35.950 80.598 0.00 45.96 C -ATOM 27 H VAL A 2 16.049 38.011 81.915 1.00 0.00 H -ATOM 28 HA VAL A 2 18.870 38.474 81.479 1.00 0.00 H -ATOM 29 HB VAL A 2 18.717 36.263 80.260 1.00 0.00 H -ATOM 30 HG11 VAL A 2 18.513 34.940 82.320 1.00 0.00 H -ATOM 31 HG12 VAL A 2 19.442 36.404 82.599 1.00 0.00 H -ATOM 32 HG13 VAL A 2 17.772 36.304 83.150 1.00 0.00 H -ATOM 33 HG21 VAL A 2 16.737 34.868 80.528 1.00 0.00 H -ATOM 34 HG22 VAL A 2 15.862 36.149 81.341 1.00 0.00 H -ATOM 35 HG23 VAL A 2 16.272 36.323 79.642 1.00 0.00 H -ATOM 36 N GLN A 3 18.131 40.051 79.522 1.00 45.43 N -ATOM 37 CA GLN A 3 18.691 40.756 78.380 1.00 44.64 C -ATOM 38 C GLN A 3 20.216 40.851 78.553 1.00 45.05 C -ATOM 39 O GLN A 3 20.783 41.940 78.644 1.00 44.50 O -ATOM 40 CB GLN A 3 17.929 42.068 78.098 1.00 44.11 C -ATOM 41 CG GLN A 3 17.791 43.071 79.259 0.00 45.91 C -ATOM 42 CD GLN A 3 16.811 44.184 78.879 0.00 45.90 C -ATOM 43 NE2 GLN A 3 17.325 45.383 78.598 0.00 45.82 N -ATOM 44 OE1 GLN A 3 15.603 43.961 78.834 0.00 45.83 O -ATOM 45 H GLN A 3 18.121 40.572 80.391 1.00 0.00 H -ATOM 46 HA GLN A 3 18.542 40.153 77.482 1.00 0.00 H -ATOM 47 HB3 GLN A 3 16.931 41.789 77.755 1.00 0.00 H -ATOM 48 HB2 GLN A 3 18.393 42.571 77.248 1.00 0.00 H -ATOM 49 HG3 GLN A 3 18.760 43.491 79.531 1.00 0.00 H -ATOM 50 HG2 GLN A 3 17.403 42.578 80.150 1.00 0.00 H -ATOM 51 HE22 GLN A 3 16.714 46.146 78.343 1.00 0.00 H -ATOM 52 HE21 GLN A 3 18.321 45.538 78.642 1.00 0.00 H -ATOM 53 N ALA A 4 20.846 39.658 78.504 1.00 42.95 N -ATOM 54 CA ALA A 4 22.268 39.423 78.222 1.00 42.46 C -ATOM 55 C ALA A 4 22.661 39.807 76.779 1.00 41.55 C -ATOM 56 O ALA A 4 23.837 39.721 76.424 1.00 40.14 O -ATOM 57 CB ALA A 4 22.592 37.949 78.506 1.00 43.18 C -ATOM 58 H ALA A 4 20.273 38.826 78.473 1.00 0.00 H -ATOM 59 HA ALA A 4 22.857 40.045 78.898 1.00 0.00 H -ATOM 60 HB1 ALA A 4 23.654 37.741 78.367 1.00 0.00 H -ATOM 61 HB2 ALA A 4 22.344 37.684 79.534 1.00 0.00 H -ATOM 62 HB3 ALA A 4 22.035 37.281 77.847 1.00 0.00 H -ATOM 63 N VAL A 5 21.669 40.309 76.018 1.00 40.51 N -ATOM 64 CA VAL A 5 21.758 41.133 74.819 1.00 40.08 C -ATOM 65 C VAL A 5 22.788 42.262 74.984 1.00 39.66 C -ATOM 66 O VAL A 5 23.495 42.516 74.022 1.00 40.08 O -ATOM 67 CB VAL A 5 20.371 41.776 74.498 1.00 39.98 C -ATOM 68 CG1 VAL A 5 20.377 42.798 73.340 1.00 41.32 C -ATOM 69 CG2 VAL A 5 19.285 40.712 74.246 1.00 37.98 C -ATOM 70 H VAL A 5 20.741 40.273 76.412 1.00 0.00 H -ATOM 71 HA VAL A 5 22.064 40.499 73.986 1.00 0.00 H -ATOM 72 HB VAL A 5 20.047 42.326 75.384 1.00 0.00 H -ATOM 73 HG11 VAL A 5 19.362 43.056 73.039 1.00 0.00 H -ATOM 74 HG12 VAL A 5 20.858 43.731 73.632 1.00 0.00 H -ATOM 75 HG13 VAL A 5 20.892 42.409 72.462 1.00 0.00 H -ATOM 76 HG21 VAL A 5 18.323 41.171 74.020 1.00 0.00 H -ATOM 77 HG22 VAL A 5 19.543 40.063 73.412 1.00 0.00 H -ATOM 78 HG23 VAL A 5 19.134 40.076 75.118 1.00 0.00 H -ATOM 79 N GLN A 6 22.894 42.839 76.199 1.00 38.31 N -ATOM 80 CA GLN A 6 23.864 43.842 76.656 1.00 37.55 C -ATOM 81 C GLN A 6 25.335 43.559 76.276 1.00 36.50 C -ATOM 82 O GLN A 6 26.005 44.464 75.780 1.00 35.63 O -ATOM 83 CB GLN A 6 23.676 44.020 78.179 0.50 37.30 C -ATOM 84 CG GLN A 6 24.588 45.086 78.829 0.50 37.77 C -ATOM 85 CD GLN A 6 24.352 45.315 80.328 0.50 38.49 C -ATOM 86 NE2 GLN A 6 23.322 44.707 80.924 0.50 39.10 N -ATOM 87 OE1 GLN A 6 25.110 46.051 80.954 0.50 39.55 O -ATOM 88 H GLN A 6 22.254 42.526 76.916 1.00 0.00 H -ATOM 89 HA GLN A 6 23.578 44.786 76.192 1.00 0.00 H -ATOM 90 HB3 GLN A 6 23.824 43.059 78.676 1.00 0.00 H -ATOM 91 HB2 GLN A 6 22.634 44.296 78.355 1.00 0.00 H -ATOM 92 HG3 GLN A 6 24.460 46.040 78.318 1.00 0.00 H -ATOM 93 HG2 GLN A 6 25.637 44.811 78.712 1.00 0.00 H -ATOM 94 HE22 GLN A 6 23.154 44.849 81.909 1.00 0.00 H -ATOM 95 HE21 GLN A 6 22.709 44.102 80.398 1.00 0.00 H -ATOM 96 N HIE A 7 25.797 42.314 76.490 1.00 35.50 N -ATOM 97 CA HIE A 7 27.153 41.851 76.145 1.00 34.84 C -ATOM 98 C HIE A 7 27.338 41.578 74.641 1.00 32.87 C -ATOM 99 O HIE A 7 28.468 41.516 74.159 1.00 32.06 O -ATOM 100 CB HIE A 7 27.476 40.564 76.935 1.00 35.98 C -ATOM 101 CG HIE A 7 27.094 40.589 78.393 1.00 39.10 C -ATOM 102 CD2 HIE A 7 27.474 41.487 79.368 1.00 43.39 C -ATOM 103 ND1 HIE A 7 26.226 39.647 78.956 1.00 43.05 N -ATOM 104 CE1 HIE A 7 26.119 40.005 80.229 1.00 45.00 C -ATOM 105 NE2 HIE A 7 26.832 41.091 80.528 1.00 44.58 N -ATOM 106 H HIE A 7 25.178 41.616 76.879 1.00 0.00 H -ATOM 107 HA HIE A 7 27.861 42.627 76.444 1.00 0.00 H -ATOM 108 HB3 HIE A 7 28.543 40.347 76.869 1.00 0.00 H -ATOM 109 HB2 HIE A 7 26.967 39.712 76.480 1.00 0.00 H -ATOM 110 HD2 HIE A 7 28.120 42.352 79.329 1.00 0.00 H -ATOM 111 HE1 HIE A 7 25.510 39.474 80.946 1.00 0.00 H -ATOM 112 HE2 HIE A 7 26.894 41.538 81.432 1.00 0.00 H -ATOM 113 N VAL A 8 26.206 41.382 73.959 1.00 30.77 N -ATOM 114 CA VAL A 8 26.052 40.955 72.578 1.00 30.45 C -ATOM 115 C VAL A 8 25.718 42.126 71.626 1.00 28.54 C -ATOM 116 O VAL A 8 25.731 41.906 70.415 1.00 27.86 O -ATOM 117 CB VAL A 8 24.957 39.833 72.569 1.00 31.33 C -ATOM 118 CG1 VAL A 8 23.896 39.815 71.462 1.00 33.77 C -ATOM 119 CG2 VAL A 8 25.619 38.461 72.656 1.00 30.01 C -ATOM 120 H VAL A 8 25.335 41.488 74.460 1.00 0.00 H -ATOM 121 HA VAL A 8 26.998 40.538 72.226 1.00 0.00 H -ATOM 122 HB VAL A 8 24.377 39.928 73.489 1.00 0.00 H -ATOM 123 HG11 VAL A 8 23.199 38.995 71.627 1.00 0.00 H -ATOM 124 HG12 VAL A 8 23.315 40.735 71.456 1.00 0.00 H -ATOM 125 HG13 VAL A 8 24.335 39.664 70.482 1.00 0.00 H -ATOM 126 HG21 VAL A 8 24.884 37.667 72.789 1.00 0.00 H -ATOM 127 HG22 VAL A 8 26.183 38.256 71.747 1.00 0.00 H -ATOM 128 HG23 VAL A 8 26.300 38.434 73.505 1.00 0.00 H -ATOM 129 N VAL A 9 25.445 43.338 72.159 1.00 26.60 N -ATOM 130 CA VAL A 9 24.995 44.484 71.367 1.00 27.02 C -ATOM 131 C VAL A 9 26.087 44.953 70.397 1.00 24.74 C -ATOM 132 O VAL A 9 27.163 45.366 70.831 1.00 23.68 O -ATOM 133 CB VAL A 9 24.533 45.738 72.180 1.00 26.39 C -ATOM 134 CG1 VAL A 9 24.063 46.913 71.290 1.00 27.50 C -ATOM 135 CG2 VAL A 9 23.408 45.424 73.166 1.00 30.12 C -ATOM 136 H VAL A 9 25.461 43.460 73.162 1.00 0.00 H -ATOM 137 HA VAL A 9 24.126 44.137 70.815 1.00 0.00 H -ATOM 138 HB VAL A 9 25.373 46.104 72.773 1.00 0.00 H -ATOM 139 HG11 VAL A 9 23.618 47.713 71.882 1.00 0.00 H -ATOM 140 HG12 VAL A 9 24.887 47.371 70.746 1.00 0.00 H -ATOM 141 HG13 VAL A 9 23.316 46.589 70.564 1.00 0.00 H -ATOM 142 HG21 VAL A 9 22.948 46.327 73.567 1.00 0.00 H -ATOM 143 HG22 VAL A 9 22.626 44.825 72.700 1.00 0.00 H -ATOM 144 HG23 VAL A 9 23.816 44.892 74.015 1.00 0.00 H -ATOM 145 N ILE A 10 25.737 44.930 69.108 1.00 24.25 N -ATOM 146 CA ILE A 10 26.431 45.670 68.069 1.00 23.96 C -ATOM 147 C ILE A 10 25.737 47.035 67.998 1.00 23.49 C -ATOM 148 O ILE A 10 24.537 47.092 67.718 1.00 24.05 O -ATOM 149 CB ILE A 10 26.326 44.958 66.693 1.00 23.90 C -ATOM 150 CG1 ILE A 10 27.042 43.589 66.731 1.00 23.10 C -ATOM 151 CG2 ILE A 10 26.867 45.805 65.522 1.00 24.01 C -ATOM 152 CD1 ILE A 10 26.558 42.618 65.651 1.00 25.18 C -ATOM 153 H ILE A 10 24.832 44.556 68.852 1.00 0.00 H -ATOM 154 HA ILE A 10 27.486 45.796 68.320 1.00 0.00 H -ATOM 155 HB ILE A 10 25.269 44.765 66.497 1.00 0.00 H -ATOM 156 HG13 ILE A 10 26.887 43.105 67.695 1.00 0.00 H -ATOM 157 HG12 ILE A 10 28.121 43.729 66.653 1.00 0.00 H -ATOM 158 HG21 ILE A 10 26.817 45.253 64.587 1.00 0.00 H -ATOM 159 HG22 ILE A 10 26.293 46.717 65.364 1.00 0.00 H -ATOM 160 HG23 ILE A 10 27.908 46.084 65.683 1.00 0.00 H -ATOM 161 HD11 ILE A 10 27.129 41.691 65.682 1.00 0.00 H -ATOM 162 HD12 ILE A 10 25.507 42.371 65.799 1.00 0.00 H -ATOM 163 HD13 ILE A 10 26.667 43.027 64.648 1.00 0.00 H -ATOM 164 N GLY A 11 26.501 48.099 68.292 1.00 21.90 N -ATOM 165 CA GLY A 11 26.016 49.479 68.294 1.00 22.49 C -ATOM 166 C GLY A 11 25.535 49.895 66.889 1.00 21.66 C -ATOM 167 O GLY A 11 26.005 49.333 65.897 1.00 20.78 O -ATOM 168 H GLY A 11 27.472 47.957 68.529 1.00 0.00 H -ATOM 169 HA3 GLY A 11 26.823 50.142 68.608 1.00 0.00 H -ATOM 170 HA2 GLY A 11 25.216 49.560 69.030 1.00 0.00 H -ATOM 171 N PRO A 12 24.618 50.880 66.777 1.00 22.74 N -ATOM 172 CA PRO A 12 24.083 51.336 65.478 1.00 22.45 C -ATOM 173 C PRO A 12 25.128 51.962 64.527 1.00 22.66 C -ATOM 174 O PRO A 12 24.908 51.963 63.316 1.00 26.18 O -ATOM 175 CB PRO A 12 22.977 52.328 65.872 1.00 24.07 C -ATOM 176 CG PRO A 12 23.396 52.851 67.238 1.00 23.67 C -ATOM 177 CD PRO A 12 24.041 51.634 67.890 1.00 22.27 C -ATOM 178 HA PRO A 12 23.634 50.490 64.954 1.00 0.00 H -ATOM 179 HB3 PRO A 12 22.030 51.792 65.962 1.00 0.00 H -ATOM 180 HB2 PRO A 12 22.826 53.131 65.149 1.00 0.00 H -ATOM 181 HG3 PRO A 12 22.571 53.266 67.817 1.00 0.00 H -ATOM 182 HG2 PRO A 12 24.145 53.635 67.109 1.00 0.00 H -ATOM 183 HD2 PRO A 12 24.779 51.932 68.636 1.00 0.00 H -ATOM 184 HD3 PRO A 12 23.286 51.015 68.377 1.00 0.00 H -ATOM 185 N SER A 13 26.256 52.430 65.088 1.00 20.82 N -ATOM 186 CA SER A 13 27.423 52.938 64.367 1.00 19.11 C -ATOM 187 C SER A 13 28.316 51.827 63.770 1.00 18.40 C -ATOM 188 O SER A 13 29.166 52.142 62.938 1.00 16.89 O -ATOM 189 CB SER A 13 28.247 53.801 65.344 1.00 19.55 C -ATOM 190 OG SER A 13 27.536 54.971 65.695 1.00 21.14 O -ATOM 191 H SER A 13 26.343 52.416 66.094 1.00 0.00 H -ATOM 192 HA SER A 13 27.086 53.564 63.538 1.00 0.00 H -ATOM 193 HB3 SER A 13 29.190 54.109 64.891 1.00 0.00 H -ATOM 194 HB2 SER A 13 28.495 53.245 66.250 1.00 0.00 H -ATOM 195 HG SER A 13 28.089 55.506 66.270 1.00 0.00 H -ATOM 196 N SER A 14 28.130 50.570 64.211 1.00 15.48 N -ATOM 197 CA SER A 14 28.979 49.425 63.880 1.00 16.63 C -ATOM 198 C SER A 14 28.342 48.438 62.884 1.00 15.55 C -ATOM 199 O SER A 14 28.974 47.424 62.602 1.00 16.31 O -ATOM 200 CB SER A 14 29.386 48.707 65.187 1.00 18.31 C -ATOM 201 OG SER A 14 30.416 49.420 65.839 1.00 16.48 O -ATOM 202 H SER A 14 27.390 50.384 64.876 1.00 0.00 H -ATOM 203 HA SER A 14 29.891 49.769 63.393 1.00 0.00 H -ATOM 204 HB3 SER A 14 29.780 47.708 64.995 1.00 0.00 H -ATOM 205 HB2 SER A 14 28.541 48.585 65.864 1.00 0.00 H -ATOM 206 HG SER A 14 31.232 49.297 65.345 1.00 0.00 H -ATOM 207 N LEU A 15 27.140 48.720 62.352 1.00 14.42 N -ATOM 208 CA LEU A 15 26.494 47.862 61.359 1.00 15.67 C -ATOM 209 C LEU A 15 25.847 48.718 60.269 1.00 14.52 C -ATOM 210 O LEU A 15 24.977 49.537 60.565 1.00 11.51 O -ATOM 211 CB LEU A 15 25.481 46.913 62.046 1.00 15.58 C -ATOM 212 CG LEU A 15 24.820 45.866 61.114 1.00 17.10 C -ATOM 213 CD1 LEU A 15 25.824 44.812 60.600 1.00 21.64 C -ATOM 214 CD2 LEU A 15 23.612 45.207 61.802 1.00 17.50 C -ATOM 215 H LEU A 15 26.657 49.573 62.598 1.00 0.00 H -ATOM 216 HA LEU A 15 27.249 47.243 60.870 1.00 0.00 H -ATOM 217 HB3 LEU A 15 24.702 47.517 62.515 1.00 0.00 H -ATOM 218 HB2 LEU A 15 25.974 46.389 62.861 1.00 0.00 H -ATOM 219 HG LEU A 15 24.425 46.379 60.239 1.00 0.00 H -ATOM 220 HD11 LEU A 15 25.970 44.909 59.524 1.00 0.00 H -ATOM 221 HD12 LEU A 15 26.800 44.914 61.070 1.00 0.00 H -ATOM 222 HD13 LEU A 15 25.492 43.790 60.789 1.00 0.00 H -ATOM 223 HD21 LEU A 15 23.341 44.260 61.336 1.00 0.00 H -ATOM 224 HD22 LEU A 15 23.816 45.013 62.854 1.00 0.00 H -ATOM 225 HD23 LEU A 15 22.736 45.852 61.750 1.00 0.00 H -ATOM 226 N ILE A 16 26.255 48.447 59.022 1.00 15.61 N -ATOM 227 CA ILE A 16 25.585 48.886 57.805 1.00 16.18 C -ATOM 228 C ILE A 16 24.860 47.646 57.259 1.00 15.66 C -ATOM 229 O ILE A 16 25.500 46.610 57.082 1.00 14.16 O -ATOM 230 CB ILE A 16 26.596 49.390 56.725 1.00 17.68 C -ATOM 231 CG1 ILE A 16 27.365 50.652 57.189 1.00 23.84 C -ATOM 232 CG2 ILE A 16 25.919 49.691 55.367 1.00 15.64 C -ATOM 233 CD1 ILE A 16 28.484 50.399 58.214 1.00 31.30 C -ATOM 234 H ILE A 16 26.990 47.765 58.884 1.00 0.00 H -ATOM 235 HA ILE A 16 24.860 49.675 58.016 1.00 0.00 H -ATOM 236 HB ILE A 16 27.329 48.604 56.541 1.00 0.00 H -ATOM 237 HG13 ILE A 16 26.660 51.384 57.588 1.00 0.00 H -ATOM 238 HG12 ILE A 16 27.826 51.133 56.326 1.00 0.00 H -ATOM 239 HG21 ILE A 16 26.645 50.054 54.639 1.00 0.00 H -ATOM 240 HG22 ILE A 16 25.455 48.812 54.921 1.00 0.00 H -ATOM 241 HG23 ILE A 16 25.150 50.456 55.472 1.00 0.00 H -ATOM 242 HD11 ILE A 16 29.328 51.067 58.043 1.00 0.00 H -ATOM 243 HD12 ILE A 16 28.135 50.575 59.232 1.00 0.00 H -ATOM 244 HD13 ILE A 16 28.863 49.377 58.164 1.00 0.00 H -ATOM 245 N VAL A 17 23.549 47.769 57.014 1.00 15.11 N -ATOM 246 CA VAL A 17 22.725 46.684 56.484 1.00 15.73 C -ATOM 247 C VAL A 17 22.240 47.083 55.085 1.00 16.68 C -ATOM 248 O VAL A 17 21.683 48.168 54.912 1.00 15.89 O -ATOM 249 CB VAL A 17 21.488 46.406 57.378 1.00 16.89 C -ATOM 250 CG1 VAL A 17 20.613 45.240 56.866 1.00 17.18 C -ATOM 251 CG2 VAL A 17 21.911 46.140 58.830 1.00 13.95 C -ATOM 252 H VAL A 17 23.085 48.653 57.170 1.00 0.00 H -ATOM 253 HA VAL A 17 23.294 45.756 56.405 1.00 0.00 H -ATOM 254 HB VAL A 17 20.863 47.299 57.399 1.00 0.00 H -ATOM 255 HG11 VAL A 17 19.807 45.013 57.565 1.00 0.00 H -ATOM 256 HG12 VAL A 17 20.143 45.465 55.908 1.00 0.00 H -ATOM 257 HG13 VAL A 17 21.203 44.331 56.743 1.00 0.00 H -ATOM 258 HG21 VAL A 17 21.055 45.893 59.449 1.00 0.00 H -ATOM 259 HG22 VAL A 17 22.620 45.315 58.889 1.00 0.00 H -ATOM 260 HG23 VAL A 17 22.376 47.017 59.279 1.00 0.00 H -ATOM 261 N HID A 18 22.464 46.185 54.117 1.00 15.92 N -ATOM 262 CA HID A 18 22.085 46.350 52.718 1.00 18.27 C -ATOM 263 C HID A 18 20.703 45.713 52.523 1.00 18.51 C -ATOM 264 O HID A 18 20.609 44.540 52.160 1.00 18.20 O -ATOM 265 CB HID A 18 23.179 45.724 51.820 1.00 17.35 C -ATOM 266 CG HID A 18 24.590 46.134 52.172 1.00 16.64 C -ATOM 267 CD2 HID A 18 25.654 45.406 52.659 1.00 19.81 C -ATOM 268 ND1 HID A 18 25.045 47.438 52.080 1.00 21.74 N -ATOM 269 CE1 HID A 18 26.313 47.443 52.503 1.00 23.20 C -ATOM 270 NE2 HID A 18 26.745 46.247 52.883 1.00 20.44 N -ATOM 271 H HID A 18 22.912 45.306 54.342 1.00 0.00 H -ATOM 272 HA HID A 18 22.024 47.412 52.472 1.00 0.00 H -ATOM 273 HB3 HID A 18 22.995 45.982 50.776 1.00 0.00 H -ATOM 274 HB2 HID A 18 23.148 44.636 51.868 1.00 0.00 H -ATOM 275 HD2 HID A 18 25.716 44.351 52.877 1.00 0.00 H -ATOM 276 HD1 HID A 18 24.521 48.236 51.753 1.00 0.00 H -ATOM 277 HE1 HID A 18 26.923 48.333 52.543 1.00 0.00 H -ATOM 278 N PHE A 19 19.649 46.500 52.806 1.00 19.91 N -ATOM 279 CA PHE A 19 18.245 46.079 52.719 1.00 22.30 C -ATOM 280 C PHE A 19 17.762 45.714 51.300 1.00 23.61 C -ATOM 281 O PHE A 19 16.793 44.968 51.170 1.00 24.53 O -ATOM 282 CB PHE A 19 17.328 47.142 53.357 1.00 23.49 C -ATOM 283 CG PHE A 19 17.455 47.265 54.866 1.00 24.32 C -ATOM 284 CD1 PHE A 19 16.892 46.279 55.704 1.00 26.71 C -ATOM 285 CD2 PHE A 19 18.238 48.288 55.441 1.00 24.18 C -ATOM 286 CE1 PHE A 19 17.063 46.355 57.080 1.00 26.67 C -ATOM 287 CE2 PHE A 19 18.386 48.354 56.820 1.00 23.51 C -ATOM 288 CZ PHE A 19 17.800 47.394 57.636 1.00 25.42 C -ATOM 289 H PHE A 19 19.811 47.440 53.137 1.00 0.00 H -ATOM 290 HA PHE A 19 18.154 45.171 53.313 1.00 0.00 H -ATOM 291 HB3 PHE A 19 16.285 46.909 53.139 1.00 0.00 H -ATOM 292 HB2 PHE A 19 17.514 48.118 52.905 1.00 0.00 H -ATOM 293 HD1 PHE A 19 16.326 45.465 55.278 1.00 0.00 H -ATOM 294 HD2 PHE A 19 18.717 49.027 54.815 1.00 0.00 H -ATOM 295 HE1 PHE A 19 16.626 45.602 57.719 1.00 0.00 H -ATOM 296 HE2 PHE A 19 18.974 49.147 57.259 1.00 0.00 H -ATOM 297 HZ PHE A 19 17.931 47.446 58.707 1.00 0.00 H -ATOM 298 N ASN A 20 18.465 46.216 50.271 1.00 23.19 N -ATOM 299 CA ASN A 20 18.276 45.876 48.859 1.00 23.00 C -ATOM 300 C ASN A 20 18.845 44.493 48.468 1.00 23.93 C -ATOM 301 O ASN A 20 18.457 43.975 47.422 1.00 24.31 O -ATOM 302 CB ASN A 20 18.857 47.007 47.968 1.00 23.13 C -ATOM 303 CG ASN A 20 20.375 47.243 48.074 0.50 22.59 C -ATOM 304 ND2 ASN A 20 21.015 47.573 46.951 0.50 18.11 N -ATOM 305 OD1 ASN A 20 20.963 47.150 49.150 0.50 19.35 O -ATOM 306 H ASN A 20 19.257 46.812 50.467 1.00 0.00 H -ATOM 307 HA ASN A 20 17.202 45.834 48.669 1.00 0.00 H -ATOM 308 HB3 ASN A 20 18.362 47.947 48.215 1.00 0.00 H -ATOM 309 HB2 ASN A 20 18.603 46.804 46.926 1.00 0.00 H -ATOM 310 HD22 ASN A 20 22.013 47.731 46.971 1.00 0.00 H -ATOM 311 HD21 ASN A 20 20.518 47.644 46.075 1.00 0.00 H -ATOM 312 N GLU A 21 19.746 43.932 49.293 1.00 22.96 N -ATOM 313 CA GLU A 21 20.439 42.669 49.049 1.00 23.16 C -ATOM 314 C GLU A 21 19.876 41.582 49.974 1.00 21.21 C -ATOM 315 O GLU A 21 20.519 41.221 50.958 1.00 19.59 O -ATOM 316 CB GLU A 21 21.958 42.873 49.251 1.00 24.08 C -ATOM 317 CG GLU A 21 22.587 43.839 48.228 1.00 26.72 C -ATOM 318 CD GLU A 21 24.086 44.079 48.431 1.00 28.24 C -ATOM 319 OE1 GLU A 21 24.731 43.270 49.135 1.00 28.21 O -ATOM 320 OE2 GLU A 21 24.569 45.083 47.866 1.00 25.05 O -ATOM 321 H GLU A 21 20.003 44.411 50.145 1.00 0.00 H -ATOM 322 HA GLU A 21 20.285 42.333 48.021 1.00 0.00 H -ATOM 323 HB3 GLU A 21 22.462 41.907 49.185 1.00 0.00 H -ATOM 324 HB2 GLU A 21 22.147 43.244 50.258 1.00 0.00 H -ATOM 325 HG3 GLU A 21 22.089 44.806 48.272 1.00 0.00 H -ATOM 326 HG2 GLU A 21 22.439 43.458 47.218 1.00 0.00 H -ATOM 327 N VAL A 22 18.680 41.073 49.630 1.00 20.13 N -ATOM 328 CA VAL A 22 18.050 39.934 50.301 1.00 19.60 C -ATOM 329 C VAL A 22 18.748 38.633 49.854 1.00 20.30 C -ATOM 330 O VAL A 22 18.606 38.230 48.697 1.00 16.86 O -ATOM 331 CB VAL A 22 16.531 39.835 49.975 1.00 20.32 C -ATOM 332 CG1 VAL A 22 15.845 38.602 50.602 1.00 20.52 C -ATOM 333 CG2 VAL A 22 15.774 41.096 50.420 1.00 21.27 C -ATOM 334 H VAL A 22 18.204 41.432 48.815 1.00 0.00 H -ATOM 335 HA VAL A 22 18.161 40.057 51.381 1.00 0.00 H -ATOM 336 HB VAL A 22 16.413 39.765 48.892 1.00 0.00 H -ATOM 337 HG11 VAL A 22 14.771 38.623 50.424 1.00 0.00 H -ATOM 338 HG12 VAL A 22 16.214 37.661 50.195 1.00 0.00 H -ATOM 339 HG13 VAL A 22 15.996 38.584 51.682 1.00 0.00 H -ATOM 340 HG21 VAL A 22 14.727 41.054 50.117 1.00 0.00 H -ATOM 341 HG22 VAL A 22 15.797 41.188 51.504 1.00 0.00 H -ATOM 342 HG23 VAL A 22 16.198 42.006 49.995 1.00 0.00 H -ATOM 343 N ILE A 23 19.498 38.023 50.782 1.00 17.21 N -ATOM 344 CA ILE A 23 20.276 36.800 50.568 1.00 17.57 C -ATOM 345 C ILE A 23 19.579 35.540 51.127 1.00 17.81 C -ATOM 346 O ILE A 23 20.104 34.444 50.934 1.00 17.85 O -ATOM 347 CB ILE A 23 21.693 36.920 51.206 1.00 15.19 C -ATOM 348 CG1 ILE A 23 21.686 37.082 52.746 1.00 16.54 C -ATOM 349 CG2 ILE A 23 22.505 38.035 50.517 1.00 17.93 C -ATOM 350 CD1 ILE A 23 23.081 37.111 53.386 1.00 18.36 C -ATOM 351 H ILE A 23 19.545 38.417 51.712 1.00 0.00 H -ATOM 352 HA ILE A 23 20.406 36.629 49.498 1.00 0.00 H -ATOM 353 HB ILE A 23 22.227 35.993 50.992 1.00 0.00 H -ATOM 354 HG13 ILE A 23 21.120 36.278 53.215 1.00 0.00 H -ATOM 355 HG12 ILE A 23 21.167 38.002 53.002 1.00 0.00 H -ATOM 356 HG21 ILE A 23 23.548 38.027 50.832 1.00 0.00 H -ATOM 357 HG22 ILE A 23 22.498 37.916 49.433 1.00 0.00 H -ATOM 358 HG23 ILE A 23 22.101 39.021 50.744 1.00 0.00 H -ATOM 359 HD11 ILE A 23 23.058 36.691 54.391 1.00 0.00 H -ATOM 360 HD12 ILE A 23 23.804 36.541 52.809 1.00 0.00 H -ATOM 361 HD13 ILE A 23 23.457 38.130 53.465 1.00 0.00 H -ATOM 362 N GLY A 24 18.425 35.694 51.796 1.00 18.81 N -ATOM 363 CA GLY A 24 17.686 34.576 52.371 1.00 20.05 C -ATOM 364 C GLY A 24 16.342 35.064 52.915 1.00 20.16 C -ATOM 365 O GLY A 24 16.067 36.265 52.959 1.00 17.87 O -ATOM 366 H GLY A 24 18.040 36.618 51.936 1.00 0.00 H -ATOM 367 HA3 GLY A 24 18.264 34.143 53.185 1.00 0.00 H -ATOM 368 HA2 GLY A 24 17.520 33.800 51.622 1.00 0.00 H -ATOM 369 N ARG A 25 15.505 34.106 53.339 1.00 19.98 N -ATOM 370 CA ARG A 25 14.160 34.356 53.849 1.00 20.44 C -ATOM 371 C ARG A 25 13.675 33.190 54.714 1.00 19.33 C -ATOM 372 O ARG A 25 13.731 32.038 54.283 1.00 17.37 O -ATOM 373 CB ARG A 25 13.215 34.716 52.677 1.00 21.77 C -ATOM 374 CG ARG A 25 11.707 34.707 52.995 1.00 23.57 C -ATOM 375 CD ARG A 25 10.857 35.529 52.013 1.00 28.97 C -ATOM 376 NE ARG A 25 11.132 35.195 50.606 1.00 36.80 N -ATOM 377 CZ ARG A 25 11.904 35.916 49.772 1.00 40.72 C -ATOM 378 NH1 ARG A 25 12.434 37.089 50.145 1.00 42.33 N -ATOM 379 NH2 ARG A 25 12.149 35.456 48.539 1.00 40.04 N -ATOM 380 H ARG A 25 15.783 33.135 53.282 1.00 0.00 H -ATOM 381 HA ARG A 25 14.225 35.218 54.505 1.00 0.00 H -ATOM 382 HB3 ARG A 25 13.388 34.032 51.844 1.00 0.00 H -ATOM 383 HB2 ARG A 25 13.495 35.705 52.315 1.00 0.00 H -ATOM 384 HG3 ARG A 25 11.624 35.229 53.948 1.00 0.00 H -ATOM 385 HG2 ARG A 25 11.301 33.709 53.166 1.00 0.00 H -ATOM 386 HD3 ARG A 25 10.806 36.593 52.243 1.00 0.00 H -ATOM 387 HD2 ARG A 25 9.838 35.162 52.134 1.00 0.00 H -ATOM 388 HE ARG A 25 10.767 34.311 50.283 1.00 0.00 H -ATOM 389 HH12 ARG A 25 13.013 37.620 49.510 1.00 0.00 H -ATOM 390 HH11 ARG A 25 12.263 37.451 51.073 1.00 0.00 H -ATOM 391 HH22 ARG A 25 12.733 35.981 47.903 1.00 0.00 H -ATOM 392 HH21 ARG A 25 11.759 34.575 48.234 1.00 0.00 H -ATOM 393 N GLY A 26 13.169 33.545 55.904 1.00 18.20 N -ATOM 394 CA GLY A 26 12.473 32.648 56.815 1.00 18.41 C -ATOM 395 C GLY A 26 11.089 33.232 57.136 1.00 20.38 C -ATOM 396 O GLY A 26 10.737 34.331 56.697 1.00 21.15 O -ATOM 397 H GLY A 26 13.185 34.519 56.175 1.00 0.00 H -ATOM 398 HA3 GLY A 26 13.065 32.537 57.721 1.00 0.00 H -ATOM 399 HA2 GLY A 26 12.352 31.656 56.382 1.00 0.00 H -ATOM 400 N HID A 27 10.303 32.475 57.919 1.00 18.07 N -ATOM 401 CA HID A 27 8.955 32.833 58.371 1.00 17.82 C -ATOM 402 C HID A 27 8.908 34.056 59.310 1.00 18.17 C -ATOM 403 O HID A 27 7.928 34.800 59.264 1.00 17.21 O -ATOM 404 CB HID A 27 8.299 31.590 59.006 1.00 18.35 C -ATOM 405 CG HID A 27 6.868 31.764 59.455 1.00 19.31 C -ATOM 406 CD2 HID A 27 5.683 31.753 58.753 1.00 23.79 C -ATOM 407 ND1 HID A 27 6.514 31.950 60.781 1.00 23.67 N -ATOM 408 CE1 HID A 27 5.184 32.059 60.821 1.00 27.01 C -ATOM 409 NE2 HID A 27 4.612 31.944 59.628 1.00 26.30 N -ATOM 410 H HID A 27 10.661 31.594 58.263 1.00 0.00 H -ATOM 411 HA HID A 27 8.378 33.092 57.482 1.00 0.00 H -ATOM 412 HB3 HID A 27 8.875 31.245 59.863 1.00 0.00 H -ATOM 413 HB2 HID A 27 8.320 30.772 58.287 1.00 0.00 H -ATOM 414 HD2 HID A 27 5.516 31.626 57.695 1.00 0.00 H -ATOM 415 HD1 HID A 27 7.149 32.008 61.565 1.00 0.00 H -ATOM 416 HE1 HID A 27 4.628 32.222 61.733 1.00 0.00 H -ATOM 417 N PHE A 28 9.961 34.254 60.119 1.00 17.40 N -ATOM 418 CA PHE A 28 10.081 35.385 61.038 1.00 18.81 C -ATOM 419 C PHE A 28 10.696 36.620 60.360 1.00 18.91 C -ATOM 420 O PHE A 28 10.488 37.711 60.875 1.00 20.58 O -ATOM 421 CB PHE A 28 10.900 34.990 62.287 1.00 19.52 C -ATOM 422 CG PHE A 28 10.461 33.740 63.038 1.00 21.61 C -ATOM 423 CD1 PHE A 28 9.106 33.346 63.093 1.00 20.14 C -ATOM 424 CD2 PHE A 28 11.402 33.039 63.824 1.00 20.15 C -ATOM 425 CE1 PHE A 28 8.724 32.255 63.860 1.00 24.07 C -ATOM 426 CE2 PHE A 28 11.002 31.939 64.572 1.00 19.85 C -ATOM 427 CZ PHE A 28 9.669 31.550 64.591 1.00 22.70 C -ATOM 428 H PHE A 28 10.731 33.593 60.117 1.00 0.00 H -ATOM 429 HA PHE A 28 9.086 35.680 61.375 1.00 0.00 H -ATOM 430 HB3 PHE A 28 10.888 35.816 63.001 1.00 0.00 H -ATOM 431 HB2 PHE A 28 11.943 34.858 62.010 1.00 0.00 H -ATOM 432 HD1 PHE A 28 8.353 33.884 62.542 1.00 0.00 H -ATOM 433 HD2 PHE A 28 12.439 33.341 63.832 1.00 0.00 H -ATOM 434 HE1 PHE A 28 7.686 31.958 63.894 1.00 0.00 H -ATOM 435 HE2 PHE A 28 11.728 31.386 65.147 1.00 0.00 H -ATOM 436 HZ PHE A 28 9.367 30.699 65.184 1.00 0.00 H -ATOM 437 N GLY A 29 11.403 36.477 59.228 1.00 18.31 N -ATOM 438 CA GLY A 29 11.917 37.641 58.510 1.00 19.31 C -ATOM 439 C GLY A 29 13.019 37.252 57.525 1.00 19.72 C -ATOM 440 O GLY A 29 13.518 36.126 57.519 1.00 16.90 O -ATOM 441 H GLY A 29 11.549 35.563 58.820 1.00 0.00 H -ATOM 442 HA3 GLY A 29 12.330 38.377 59.201 1.00 0.00 H -ATOM 443 HA2 GLY A 29 11.097 38.120 57.974 1.00 0.00 H -ATOM 444 N CYS A 30 13.381 38.235 56.687 1.00 21.50 N -ATOM 445 CA CYS A 30 14.420 38.145 55.663 1.00 22.13 C -ATOM 446 C CYS A 30 15.827 38.170 56.271 1.00 21.20 C -ATOM 447 O CYS A 30 16.037 38.780 57.319 1.00 21.77 O -ATOM 448 CB CYS A 30 14.287 39.277 54.627 1.00 25.17 C -ATOM 449 SG CYS A 30 12.903 38.924 53.508 1.00 35.36 S -ATOM 450 H CYS A 30 12.917 39.129 56.754 1.00 0.00 H -ATOM 451 HA CYS A 30 14.302 37.199 55.144 1.00 0.00 H -ATOM 452 HB3 CYS A 30 15.187 39.370 54.017 1.00 0.00 H -ATOM 453 HB2 CYS A 30 14.128 40.238 55.116 1.00 0.00 H -ATOM 454 HG CYS A 30 11.949 38.958 54.444 1.00 0.00 H -ATOM 455 N VAL A 31 16.766 37.540 55.551 1.00 19.13 N -ATOM 456 CA VAL A 31 18.197 37.657 55.791 1.00 19.61 C -ATOM 457 C VAL A 31 18.762 38.583 54.703 1.00 20.03 C -ATOM 458 O VAL A 31 18.502 38.363 53.520 1.00 20.31 O -ATOM 459 CB VAL A 31 18.933 36.292 55.711 1.00 16.59 C -ATOM 460 CG1 VAL A 31 20.408 36.401 56.146 1.00 17.99 C -ATOM 461 CG2 VAL A 31 18.236 35.212 56.558 1.00 16.99 C -ATOM 462 H VAL A 31 16.505 37.076 54.690 1.00 0.00 H -ATOM 463 HA VAL A 31 18.391 38.094 56.768 1.00 0.00 H -ATOM 464 HB VAL A 31 18.927 35.941 54.679 1.00 0.00 H -ATOM 465 HG11 VAL A 31 20.917 35.443 56.042 1.00 0.00 H -ATOM 466 HG12 VAL A 31 20.965 37.125 55.553 1.00 0.00 H -ATOM 467 HG13 VAL A 31 20.489 36.708 57.190 1.00 0.00 H -ATOM 468 HG21 VAL A 31 18.812 34.288 56.561 1.00 0.00 H -ATOM 469 HG22 VAL A 31 18.120 35.534 57.592 1.00 0.00 H -ATOM 470 HG23 VAL A 31 17.246 34.970 56.171 1.00 0.00 H -ATOM 471 N TYR A 32 19.507 39.604 55.137 1.00 21.30 N -ATOM 472 CA TYR A 32 20.135 40.612 54.289 1.00 20.55 C -ATOM 473 C TYR A 32 21.654 40.468 54.367 1.00 20.56 C -ATOM 474 O TYR A 32 22.170 40.026 55.393 1.00 19.74 O -ATOM 475 CB TYR A 32 19.738 42.013 54.796 1.00 20.36 C -ATOM 476 CG TYR A 32 18.245 42.272 54.817 1.00 19.21 C -ATOM 477 CD1 TYR A 32 17.568 42.587 53.622 1.00 21.65 C -ATOM 478 CD2 TYR A 32 17.529 42.190 56.029 1.00 23.61 C -ATOM 479 CE1 TYR A 32 16.185 42.847 53.646 1.00 20.74 C -ATOM 480 CE2 TYR A 32 16.143 42.431 56.047 1.00 24.62 C -ATOM 481 CZ TYR A 32 15.471 42.765 54.855 1.00 24.25 C -ATOM 482 OH TYR A 32 14.130 43.011 54.871 1.00 24.03 O -ATOM 483 H TYR A 32 19.657 39.718 56.133 1.00 0.00 H -ATOM 484 HA TYR A 32 19.814 40.498 53.255 1.00 0.00 H -ATOM 485 HB3 TYR A 32 20.204 42.779 54.175 1.00 0.00 H -ATOM 486 HB2 TYR A 32 20.129 42.171 55.802 1.00 0.00 H -ATOM 487 HD1 TYR A 32 18.110 42.649 52.688 1.00 0.00 H -ATOM 488 HD2 TYR A 32 18.039 41.942 56.948 1.00 0.00 H -ATOM 489 HE1 TYR A 32 15.670 43.114 52.736 1.00 0.00 H -ATOM 490 HE2 TYR A 32 15.599 42.367 56.976 1.00 0.00 H -ATOM 491 HH TYR A 32 13.745 42.967 55.749 1.00 0.00 H -ATOM 492 N HID A 33 22.357 40.907 53.313 1.00 20.70 N -ATOM 493 CA HID A 33 23.794 41.166 53.396 1.00 20.55 C -ATOM 494 C HID A 33 24.036 42.419 54.255 1.00 20.47 C -ATOM 495 O HID A 33 23.264 43.373 54.173 1.00 19.76 O -ATOM 496 CB HID A 33 24.379 41.329 51.981 1.00 21.90 C -ATOM 497 CG HID A 33 25.889 41.379 51.936 1.00 25.58 C -ATOM 498 CD2 HID A 33 26.856 40.677 52.626 1.00 33.30 C -ATOM 499 ND1 HID A 33 26.583 42.235 51.103 1.00 35.56 N -ATOM 500 CE1 HID A 33 27.886 42.040 51.326 1.00 30.68 C -ATOM 501 NE2 HID A 33 28.127 41.104 52.237 1.00 32.25 N -ATOM 502 H HID A 33 21.878 41.250 52.490 1.00 0.00 H -ATOM 503 HA HID A 33 24.271 40.306 53.870 1.00 0.00 H -ATOM 504 HB3 HID A 33 23.980 42.231 51.516 1.00 0.00 H -ATOM 505 HB2 HID A 33 24.063 40.497 51.352 1.00 0.00 H -ATOM 506 HD2 HID A 33 26.738 39.906 53.371 1.00 0.00 H -ATOM 507 HD1 HID A 33 26.164 42.863 50.421 1.00 0.00 H -ATOM 508 HE1 HID A 33 28.665 42.576 50.804 1.00 0.00 H -ATOM 509 N GLY A 34 25.098 42.387 55.064 1.00 18.07 N -ATOM 510 CA GLY A 34 25.505 43.515 55.886 1.00 20.27 C -ATOM 511 C GLY A 34 27.029 43.593 55.903 1.00 19.97 C -ATOM 512 O GLY A 34 27.734 42.670 55.491 1.00 22.40 O -ATOM 513 H GLY A 34 25.683 41.562 55.102 1.00 0.00 H -ATOM 514 HA3 GLY A 34 25.128 43.389 56.900 1.00 0.00 H -ATOM 515 HA2 GLY A 34 25.112 44.457 55.501 1.00 0.00 H -ATOM 516 N THR A 35 27.517 44.714 56.444 1.00 20.13 N -ATOM 517 CA THR A 35 28.918 44.967 56.736 1.00 21.78 C -ATOM 518 C THR A 35 29.007 45.386 58.211 1.00 21.82 C -ATOM 519 O THR A 35 28.560 46.475 58.574 1.00 21.03 O -ATOM 520 CB THR A 35 29.500 46.092 55.842 1.00 21.08 C -ATOM 521 CG2 THR A 35 30.959 46.473 56.157 1.00 22.11 C -ATOM 522 OG1 THR A 35 29.451 45.678 54.491 1.00 26.28 O -ATOM 523 H THR A 35 26.872 45.432 56.752 1.00 0.00 H -ATOM 524 HA THR A 35 29.510 44.063 56.587 1.00 0.00 H -ATOM 525 HB THR A 35 28.880 46.985 55.921 1.00 0.00 H -ATOM 526 HG21 THR A 35 31.333 47.211 55.448 1.00 0.00 H -ATOM 527 HG22 THR A 35 31.062 46.904 57.152 1.00 0.00 H -ATOM 528 HG23 THR A 35 31.614 45.601 56.106 1.00 0.00 H -ATOM 529 HG1 THR A 35 28.529 45.602 54.226 1.00 0.00 H -ATOM 530 N LEU A 36 29.574 44.487 59.028 1.00 24.93 N -ATOM 531 CA LEU A 36 29.893 44.720 60.432 1.00 24.89 C -ATOM 532 C LEU A 36 31.238 45.454 60.502 1.00 24.81 C -ATOM 533 O LEU A 36 32.174 45.035 59.828 1.00 26.02 O -ATOM 534 CB LEU A 36 29.911 43.351 61.146 1.00 25.41 C -ATOM 535 CG LEU A 36 30.226 43.379 62.656 1.00 25.43 C -ATOM 536 CD1 LEU A 36 29.247 44.253 63.457 1.00 27.37 C -ATOM 537 CD2 LEU A 36 30.279 41.950 63.220 1.00 28.18 C -ATOM 538 H LEU A 36 29.934 43.627 58.636 1.00 0.00 H -ATOM 539 HA LEU A 36 29.118 45.349 60.870 1.00 0.00 H -ATOM 540 HB3 LEU A 36 30.634 42.707 60.647 1.00 0.00 H -ATOM 541 HB2 LEU A 36 28.941 42.869 61.008 1.00 0.00 H -ATOM 542 HG LEU A 36 31.225 43.796 62.782 1.00 0.00 H -ATOM 543 HD11 LEU A 36 28.909 43.751 64.362 1.00 0.00 H -ATOM 544 HD12 LEU A 36 29.728 45.178 63.773 1.00 0.00 H -ATOM 545 HD13 LEU A 36 28.359 44.517 62.883 1.00 0.00 H -ATOM 546 HD21 LEU A 36 30.909 41.904 64.109 1.00 0.00 H -ATOM 547 HD22 LEU A 36 29.286 41.592 63.496 1.00 0.00 H -ATOM 548 HD23 LEU A 36 30.693 41.250 62.496 1.00 0.00 H -ATOM 549 N LEU A 37 31.297 46.549 61.271 1.00 25.07 N -ATOM 550 CA LEU A 37 32.400 47.503 61.239 1.00 25.15 C -ATOM 551 C LEU A 37 33.312 47.348 62.463 1.00 24.30 C -ATOM 552 O LEU A 37 32.829 47.333 63.597 1.00 24.45 O -ATOM 553 CB LEU A 37 31.811 48.935 61.165 1.00 26.23 C -ATOM 554 CG LEU A 37 32.585 49.879 60.222 1.00 28.25 C -ATOM 555 CD1 LEU A 37 32.386 49.480 58.742 1.00 27.25 C -ATOM 556 CD2 LEU A 37 32.224 51.356 60.489 1.00 30.45 C -ATOM 557 H LEU A 37 30.488 46.824 61.817 1.00 0.00 H -ATOM 558 HA LEU A 37 32.998 47.329 60.342 1.00 0.00 H -ATOM 559 HB3 LEU A 37 31.780 49.371 62.165 1.00 0.00 H -ATOM 560 HB2 LEU A 37 30.771 48.910 60.835 1.00 0.00 H -ATOM 561 HG LEU A 37 33.648 49.772 60.446 1.00 0.00 H -ATOM 562 HD11 LEU A 37 31.924 50.266 58.146 1.00 0.00 H -ATOM 563 HD12 LEU A 37 33.341 49.242 58.273 1.00 0.00 H -ATOM 564 HD13 LEU A 37 31.751 48.600 58.640 1.00 0.00 H -ATOM 565 HD21 LEU A 37 31.998 51.912 59.580 1.00 0.00 H -ATOM 566 HD22 LEU A 37 31.356 51.452 61.143 1.00 0.00 H -ATOM 567 HD23 LEU A 37 33.053 51.868 60.978 1.00 0.00 H -ATOM 568 N ASP A 38 34.623 47.317 62.187 1.00 48.99 N -ATOM 569 CA ASP A 38 35.712 47.548 63.139 1.00 53.05 C -ATOM 570 C ASP A 38 35.995 49.068 63.243 1.00 55.96 C -ATOM 571 O ASP A 38 35.294 49.876 62.630 1.00 57.20 O -ATOM 572 CB ASP A 38 36.999 46.744 62.780 1.00 0.00 C -ATOM 573 CG ASP A 38 37.557 46.927 61.359 1.00 0.00 C -ATOM 574 OD1 ASP A 38 36.826 47.437 60.486 1.00 0.00 O -ATOM 575 OD2 ASP A 38 38.713 46.502 61.150 1.00 0.00 O -ATOM 576 HB2 ASP A 38 37.792 46.976 63.491 1.00 0.00 H -ATOM 577 HB3 ASP A 38 36.777 45.684 62.901 1.00 0.00 H -ATOM 578 H ASP A 38 34.924 47.311 61.220 1.00 0.00 H -ATOM 579 HA ASP A 38 35.385 47.219 64.127 1.00 0.00 H -ATOM 580 N ASN A 39 37.036 49.421 64.017 1.00 58.97 N -ATOM 581 CA ASN A 39 37.535 50.777 64.286 1.00 61.75 C -ATOM 582 C ASN A 39 37.752 51.656 63.030 1.00 62.91 C -ATOM 583 O ASN A 39 37.475 52.854 63.097 1.00 63.12 O -ATOM 584 CB ASN A 39 38.830 50.611 65.124 1.00 0.00 C -ATOM 585 CG ASN A 39 39.574 51.910 65.459 1.00 0.00 C -ATOM 586 OD1 ASN A 39 39.175 52.646 66.359 1.00 0.00 O -ATOM 587 ND2 ASN A 39 40.666 52.187 64.742 1.00 0.00 N -ATOM 588 HB2 ASN A 39 38.595 50.110 66.064 1.00 0.00 H -ATOM 589 HB3 ASN A 39 39.520 49.947 64.599 1.00 0.00 H -ATOM 590 HD22 ASN A 39 41.192 53.029 64.923 1.00 0.00 H -ATOM 591 HD21 ASN A 39 40.958 51.569 63.995 1.00 0.00 H -ATOM 592 H ASN A 39 37.553 48.685 64.474 1.00 0.00 H -ATOM 593 HA ASN A 39 36.773 51.243 64.914 1.00 0.00 H -ATOM 594 N ASP A 40 38.249 51.057 61.935 1.00 63.82 N -ATOM 595 CA ASP A 40 38.713 51.778 60.744 1.00 64.00 C -ATOM 596 C ASP A 40 38.358 51.068 59.415 1.00 62.95 C -ATOM 597 O ASP A 40 38.992 51.344 58.396 1.00 63.27 O -ATOM 598 CB ASP A 40 40.172 52.334 60.832 1.00 0.00 C -ATOM 599 CG ASP A 40 41.271 51.447 61.446 1.00 0.00 C -ATOM 600 OD1 ASP A 40 40.964 50.431 62.106 1.00 0.00 O -ATOM 601 OD2 ASP A 40 42.447 51.827 61.258 1.00 0.00 O -ATOM 602 HB2 ASP A 40 40.514 52.648 59.847 1.00 0.00 H -ATOM 603 HB3 ASP A 40 40.139 53.238 61.441 1.00 0.00 H -ATOM 604 H ASP A 40 38.469 50.071 61.965 1.00 0.00 H -ATOM 605 HA ASP A 40 38.088 52.670 60.670 1.00 0.00 H -ATOM 606 N GLY A 41 37.295 50.242 59.428 1.00 60.74 N -ATOM 607 CA GLY A 41 36.592 49.725 58.245 1.00 57.38 C -ATOM 608 C GLY A 41 37.452 48.817 57.352 1.00 56.09 C -ATOM 609 O GLY A 41 37.645 49.131 56.177 1.00 56.07 O -ATOM 610 HA3 GLY A 41 36.209 50.563 57.660 1.00 0.00 H -ATOM 611 H GLY A 41 36.854 50.045 60.316 1.00 0.00 H -ATOM 612 HA2 GLY A 41 35.725 49.158 58.583 1.00 0.00 H -ATOM 613 N LYS A 42 37.964 47.709 57.911 1.00 53.78 N -ATOM 614 CA LYS A 42 38.861 46.747 57.258 1.00 51.38 C -ATOM 615 C LYS A 42 38.484 45.278 57.568 1.00 48.13 C -ATOM 616 O LYS A 42 39.353 44.414 57.471 1.00 47.73 O -ATOM 617 CB LYS A 42 40.324 47.097 57.643 1.00 0.00 C -ATOM 618 CG LYS A 42 40.902 48.304 56.876 1.00 0.00 C -ATOM 619 CD LYS A 42 42.262 48.786 57.408 1.00 0.00 C -ATOM 620 CE LYS A 42 42.126 49.624 58.687 1.00 0.00 C -ATOM 621 NZ LYS A 42 43.431 50.085 59.186 1.00 0.00 N -ATOM 622 HB2 LYS A 42 40.380 47.252 58.721 1.00 0.00 H -ATOM 623 HB3 LYS A 42 40.991 46.260 57.433 1.00 0.00 H -ATOM 624 HG2 LYS A 42 41.007 48.030 55.826 1.00 0.00 H -ATOM 625 HG3 LYS A 42 40.209 49.143 56.893 1.00 0.00 H -ATOM 626 HD2 LYS A 42 42.906 47.925 57.596 1.00 0.00 H -ATOM 627 HD3 LYS A 42 42.759 49.373 56.634 1.00 0.00 H -ATOM 628 HE2 LYS A 42 41.509 50.501 58.492 1.00 0.00 H -ATOM 629 HE3 LYS A 42 41.634 49.055 59.476 1.00 0.00 H -ATOM 630 HZ1 LYS A 42 43.272 50.663 60.006 1.00 0.00 H -ATOM 631 HZ2 LYS A 42 44.004 49.294 59.439 1.00 0.00 H -ATOM 632 HZ3 LYS A 42 43.894 50.636 58.479 1.00 0.00 H -ATOM 633 H LYS A 42 37.737 47.515 58.881 1.00 0.00 H -ATOM 634 HA LYS A 42 38.761 46.840 56.175 1.00 0.00 H -ATOM 635 N LYS A 43 37.212 45.019 57.932 1.00 44.81 N -ATOM 636 CA LYS A 43 36.645 43.766 58.473 1.00 42.04 C -ATOM 637 C LYS A 43 35.194 44.090 58.900 1.00 39.32 C -ATOM 638 O LYS A 43 35.043 45.086 59.606 1.00 36.79 O -ATOM 639 CB LYS A 43 37.480 43.314 59.716 1.00 0.00 C -ATOM 640 CG LYS A 43 38.484 42.169 59.462 1.00 0.00 C -ATOM 641 CD LYS A 43 39.599 42.031 60.517 1.00 0.00 C -ATOM 642 CE LYS A 43 40.747 43.051 60.397 1.00 0.00 C -ATOM 643 NZ LYS A 43 40.475 44.312 61.107 1.00 0.00 N -ATOM 644 HB2 LYS A 43 37.986 44.178 60.141 1.00 0.00 H -ATOM 645 HB3 LYS A 43 36.828 42.989 60.526 1.00 0.00 H -ATOM 646 HG2 LYS A 43 37.937 41.230 59.456 1.00 0.00 H -ATOM 647 HG3 LYS A 43 38.923 42.230 58.469 1.00 0.00 H -ATOM 648 HD2 LYS A 43 39.162 42.079 61.516 1.00 0.00 H -ATOM 649 HD3 LYS A 43 40.019 41.028 60.436 1.00 0.00 H -ATOM 650 HE2 LYS A 43 41.645 42.628 60.848 1.00 0.00 H -ATOM 651 HE3 LYS A 43 40.989 43.251 59.354 1.00 0.00 H -ATOM 652 HZ1 LYS A 43 39.667 44.784 60.717 1.00 0.00 H -ATOM 653 HZ2 LYS A 43 40.298 44.124 62.082 1.00 0.00 H -ATOM 654 HZ3 LYS A 43 41.272 44.927 61.027 1.00 0.00 H -ATOM 655 H LYS A 43 36.567 45.798 57.944 1.00 0.00 H -ATOM 656 HA LYS A 43 36.655 43.004 57.694 1.00 0.00 H -ATOM 657 N ILE A 44 34.115 43.350 58.555 1.00 26.02 N -ATOM 658 CA ILE A 44 33.919 42.108 57.791 1.00 27.84 C -ATOM 659 C ILE A 44 32.537 42.117 57.079 1.00 26.65 C -ATOM 660 O ILE A 44 31.673 42.923 57.428 1.00 27.27 O -ATOM 661 CB ILE A 44 33.899 40.857 58.731 1.00 28.11 C -ATOM 662 CG1 ILE A 44 32.820 40.886 59.848 1.00 31.07 C -ATOM 663 CG2 ILE A 44 35.282 40.552 59.310 1.00 29.75 C -ATOM 664 CD1 ILE A 44 32.693 39.565 60.621 1.00 31.34 C -ATOM 665 HA ILE A 44 34.696 42.012 57.032 1.00 0.00 H -ATOM 666 HB ILE A 44 33.667 39.992 58.108 1.00 0.00 H -ATOM 667 HG13 ILE A 44 31.836 41.117 59.442 1.00 0.00 H -ATOM 668 HG12 ILE A 44 33.046 41.688 60.552 1.00 0.00 H -ATOM 669 HG21 ILE A 44 35.319 39.557 59.754 1.00 0.00 H -ATOM 670 HG22 ILE A 44 36.035 40.575 58.523 1.00 0.00 H -ATOM 671 HG23 ILE A 44 35.551 41.261 60.088 1.00 0.00 H -ATOM 672 HD11 ILE A 44 31.698 39.465 61.051 1.00 0.00 H -ATOM 673 HD12 ILE A 44 32.856 38.702 59.975 1.00 0.00 H -ATOM 674 HD13 ILE A 44 33.412 39.516 61.439 1.00 0.00 H -ATOM 675 H ILE A 44 33.235 43.717 58.898 1.00 0.00 H -ATOM 676 N HID A 45 32.320 41.155 56.160 1.00 28.21 N -ATOM 677 CA HID A 45 30.996 40.772 55.636 1.00 27.05 C -ATOM 678 C HID A 45 30.190 39.971 56.678 1.00 25.65 C -ATOM 679 O HID A 45 30.789 39.320 57.535 1.00 25.30 O -ATOM 680 CB HID A 45 31.170 39.905 54.370 1.00 30.18 C -ATOM 681 CG HID A 45 31.927 40.557 53.242 1.00 33.11 C -ATOM 682 CD2 HID A 45 33.102 40.210 52.611 1.00 39.92 C -ATOM 683 ND1 HID A 45 31.498 41.716 52.620 1.00 41.62 N -ATOM 684 CE1 HID A 45 32.399 42.015 51.680 1.00 42.48 C -ATOM 685 NE2 HID A 45 33.401 41.145 51.619 1.00 42.13 N -ATOM 686 H HID A 45 33.077 40.525 55.926 1.00 0.00 H -ATOM 687 HA HID A 45 30.442 41.678 55.380 1.00 0.00 H -ATOM 688 HB3 HID A 45 30.192 39.615 53.980 1.00 0.00 H -ATOM 689 HB2 HID A 45 31.682 38.975 54.621 1.00 0.00 H -ATOM 690 HD2 HID A 45 33.752 39.367 52.795 1.00 0.00 H -ATOM 691 HD1 HID A 45 30.655 42.233 52.829 1.00 0.00 H -ATOM 692 HE1 HID A 45 32.320 42.876 51.033 1.00 0.00 H -ATOM 693 N CYS A 46 28.852 39.998 56.570 1.00 22.34 N -ATOM 694 CA CYS A 46 27.950 39.300 57.491 1.00 21.08 C -ATOM 695 C CYS A 46 26.554 39.106 56.873 1.00 18.33 C -ATOM 696 O CYS A 46 26.193 39.791 55.917 1.00 13.97 O -ATOM 697 CB CYS A 46 27.902 39.983 58.883 1.00 20.14 C -ATOM 698 SG CYS A 46 27.123 41.623 58.846 1.00 19.80 S -ATOM 699 H CYS A 46 28.408 40.548 55.846 1.00 0.00 H -ATOM 700 HA CYS A 46 28.352 38.296 57.639 1.00 0.00 H -ATOM 701 HB3 CYS A 46 28.898 40.074 59.317 1.00 0.00 H -ATOM 702 HB2 CYS A 46 27.325 39.378 59.579 1.00 0.00 H -ATOM 703 HG CYS A 46 28.039 42.192 58.057 1.00 0.00 H -ATOM 704 N ALA A 47 25.795 38.173 57.465 1.00 19.78 N -ATOM 705 CA ALA A 47 24.379 37.931 57.204 1.00 19.97 C -ATOM 706 C ALA A 47 23.569 38.500 58.376 1.00 20.87 C -ATOM 707 O ALA A 47 23.897 38.216 59.524 1.00 22.68 O -ATOM 708 CB ALA A 47 24.164 36.417 57.086 1.00 21.43 C -ATOM 709 H ALA A 47 26.172 37.665 58.256 1.00 0.00 H -ATOM 710 HA ALA A 47 24.071 38.404 56.271 1.00 0.00 H -ATOM 711 HB1 ALA A 47 23.120 36.174 56.900 1.00 0.00 H -ATOM 712 HB2 ALA A 47 24.748 36.017 56.260 1.00 0.00 H -ATOM 713 HB3 ALA A 47 24.473 35.888 57.989 1.00 0.00 H -ATOM 714 N VAL A 48 22.539 39.300 58.076 1.00 20.48 N -ATOM 715 CA VAL A 48 21.757 40.038 59.064 1.00 18.15 C -ATOM 716 C VAL A 48 20.283 39.625 58.937 1.00 17.87 C -ATOM 717 O VAL A 48 19.623 40.026 57.979 1.00 15.62 O -ATOM 718 CB VAL A 48 21.888 41.573 58.837 1.00 18.37 C -ATOM 719 CG1 VAL A 48 21.005 42.402 59.789 1.00 18.66 C -ATOM 720 CG2 VAL A 48 23.351 42.036 58.960 1.00 16.85 C -ATOM 721 H VAL A 48 22.327 39.498 57.105 1.00 0.00 H -ATOM 722 HA VAL A 48 22.089 39.819 60.079 1.00 0.00 H -ATOM 723 HB VAL A 48 21.576 41.808 57.818 1.00 0.00 H -ATOM 724 HG11 VAL A 48 21.214 43.466 59.696 1.00 0.00 H -ATOM 725 HG12 VAL A 48 19.943 42.270 59.584 1.00 0.00 H -ATOM 726 HG13 VAL A 48 21.191 42.117 60.824 1.00 0.00 H -ATOM 727 HG21 VAL A 48 23.440 43.114 58.830 1.00 0.00 H -ATOM 728 HG22 VAL A 48 23.765 41.787 59.937 1.00 0.00 H -ATOM 729 HG23 VAL A 48 23.984 41.572 58.204 1.00 0.00 H -ATOM 730 N LYS A 49 19.800 38.823 59.899 1.00 17.86 N -ATOM 731 CA LYS A 49 18.429 38.326 59.921 1.00 18.58 C -ATOM 732 C LYS A 49 17.498 39.222 60.751 1.00 18.77 C -ATOM 733 O LYS A 49 17.777 39.478 61.919 1.00 21.13 O -ATOM 734 CB LYS A 49 18.400 36.863 60.399 1.00 20.25 C -ATOM 735 CG LYS A 49 16.965 36.319 60.387 1.00 18.60 C -ATOM 736 CD LYS A 49 16.853 34.799 60.429 1.00 26.58 C -ATOM 737 CE LYS A 49 15.414 34.351 60.145 1.00 22.61 C -ATOM 738 NZ LYS A 49 14.451 34.949 61.083 1.00 25.40 N -ATOM 739 H LYS A 49 20.391 38.551 60.675 1.00 0.00 H -ATOM 740 HA LYS A 49 18.050 38.315 58.902 1.00 0.00 H -ATOM 741 HB3 LYS A 49 18.834 36.762 61.394 1.00 0.00 H -ATOM 742 HB2 LYS A 49 19.023 36.268 59.730 1.00 0.00 H -ATOM 743 HG3 LYS A 49 16.454 36.675 59.490 1.00 0.00 H -ATOM 744 HG2 LYS A 49 16.423 36.733 61.237 1.00 0.00 H -ATOM 745 HD3 LYS A 49 17.181 34.427 61.400 1.00 0.00 H -ATOM 746 HD2 LYS A 49 17.522 34.359 59.690 1.00 0.00 H -ATOM 747 HE3 LYS A 49 15.333 33.270 60.223 1.00 0.00 H -ATOM 748 HE2 LYS A 49 15.124 34.613 59.128 1.00 0.00 H -ATOM 749 HZ1 LYS A 49 14.718 34.698 62.029 1.00 0.00 H -ATOM 750 HZ2 LYS A 49 14.430 35.954 60.980 1.00 0.00 H -ATOM 751 HZ3 LYS A 49 13.539 34.556 60.876 1.00 0.00 H -ATOM 752 N SER A 50 16.371 39.609 60.138 1.00 19.89 N -ATOM 753 CA SER A 50 15.270 40.339 60.760 1.00 22.51 C -ATOM 754 C SER A 50 14.313 39.389 61.515 1.00 23.16 C -ATOM 755 O SER A 50 14.157 38.232 61.117 1.00 21.43 O -ATOM 756 CB SER A 50 14.560 41.116 59.634 1.00 22.40 C -ATOM 757 OG SER A 50 13.516 41.939 60.110 1.00 26.89 O -ATOM 758 H SER A 50 16.219 39.329 59.176 1.00 0.00 H -ATOM 759 HA SER A 50 15.684 41.056 61.472 1.00 0.00 H -ATOM 760 HB3 SER A 50 14.154 40.432 58.886 1.00 0.00 H -ATOM 761 HB2 SER A 50 15.278 41.758 59.124 1.00 0.00 H -ATOM 762 HG SER A 50 13.898 42.677 60.592 1.00 0.00 H -ATOM 763 N LEU A 51 13.682 39.915 62.581 1.00 24.44 N -ATOM 764 CA LEU A 51 12.695 39.223 63.416 1.00 26.55 C -ATOM 765 C LEU A 51 11.394 40.041 63.427 1.00 27.97 C -ATOM 766 O LEU A 51 11.440 41.238 63.716 1.00 30.74 O -ATOM 767 CB LEU A 51 13.231 39.080 64.860 1.00 26.52 C -ATOM 768 CG LEU A 51 14.559 38.303 65.003 1.00 28.09 C -ATOM 769 CD1 LEU A 51 15.052 38.345 66.466 1.00 29.00 C -ATOM 770 CD2 LEU A 51 14.464 36.864 64.449 1.00 29.83 C -ATOM 771 H LEU A 51 13.864 40.875 62.839 1.00 0.00 H -ATOM 772 HA LEU A 51 12.474 38.235 63.008 1.00 0.00 H -ATOM 773 HB3 LEU A 51 12.470 38.595 65.474 1.00 0.00 H -ATOM 774 HB2 LEU A 51 13.369 40.075 65.289 1.00 0.00 H -ATOM 775 HG LEU A 51 15.318 38.819 64.414 1.00 0.00 H -ATOM 776 HD11 LEU A 51 15.355 37.370 66.844 1.00 0.00 H -ATOM 777 HD12 LEU A 51 15.915 39.005 66.562 1.00 0.00 H -ATOM 778 HD13 LEU A 51 14.286 38.720 67.145 1.00 0.00 H -ATOM 779 HD21 LEU A 51 14.920 36.126 65.106 1.00 0.00 H -ATOM 780 HD22 LEU A 51 13.432 36.550 64.291 1.00 0.00 H -ATOM 781 HD23 LEU A 51 14.979 36.790 63.491 1.00 0.00 H -ATOM 782 N ASN A 52 10.269 39.387 63.088 1.00 29.16 N -ATOM 783 CA ASN A 52 8.975 40.027 62.818 1.00 29.77 C -ATOM 784 C ASN A 52 7.763 39.141 63.152 1.00 29.54 C -ATOM 785 O ASN A 52 6.657 39.613 62.889 1.00 29.32 O -ATOM 786 CB ASN A 52 8.816 40.453 61.326 1.00 30.26 C -ATOM 787 CG ASN A 52 9.920 41.336 60.756 1.00 33.45 C -ATOM 788 ND2 ASN A 52 10.774 40.757 59.911 1.00 40.55 N -ATOM 789 OD1 ASN A 52 9.999 42.521 61.069 1.00 32.96 O -ATOM 790 H ASN A 52 10.331 38.413 62.826 1.00 0.00 H -ATOM 791 HA ASN A 52 8.857 40.909 63.452 1.00 0.00 H -ATOM 792 HB3 ASN A 52 7.893 41.021 61.199 1.00 0.00 H -ATOM 793 HB2 ASN A 52 8.701 39.574 60.690 1.00 0.00 H -ATOM 794 HD22 ASN A 52 11.558 41.286 59.552 1.00 0.00 H -ATOM 795 HD21 ASN A 52 10.687 39.774 59.699 1.00 0.00 H -ATOM 796 N ARG A 53 7.912 37.906 63.673 1.00 9.10 N -ATOM 797 CA ARG A 53 6.743 37.040 63.882 1.00 28.44 C -ATOM 798 C ARG A 53 6.997 35.934 64.927 1.00 13.75 C -ATOM 799 O ARG A 53 8.118 35.437 65.002 1.00 20.17 O -ATOM 800 CB ARG A 53 6.291 36.434 62.523 1.00 0.00 C -ATOM 801 CG ARG A 53 4.774 36.212 62.372 1.00 0.00 C -ATOM 802 CD ARG A 53 3.979 37.514 62.123 1.00 0.00 C -ATOM 803 NE ARG A 53 3.032 37.827 63.208 1.00 0.00 N -ATOM 804 CZ ARG A 53 3.114 38.818 64.117 1.00 0.00 C -ATOM 805 NH1 ARG A 53 4.149 39.667 64.161 1.00 0.00 N -ATOM 806 NH2 ARG A 53 2.122 38.959 65.006 1.00 0.00 N -ATOM 807 HB2 ARG A 53 6.615 37.056 61.687 1.00 0.00 H -ATOM 808 HB3 ARG A 53 6.803 35.486 62.364 1.00 0.00 H -ATOM 809 HG2 ARG A 53 4.609 35.559 61.514 1.00 0.00 H -ATOM 810 HG3 ARG A 53 4.393 35.658 63.228 1.00 0.00 H -ATOM 811 HD2 ARG A 53 4.640 38.364 61.977 1.00 0.00 H -ATOM 812 HD3 ARG A 53 3.421 37.422 61.191 1.00 0.00 H -ATOM 813 HE ARG A 53 2.228 37.218 63.254 1.00 0.00 H -ATOM 814 HH12 ARG A 53 4.189 40.407 64.847 1.00 0.00 H -ATOM 815 HH11 ARG A 53 4.929 39.569 63.519 1.00 0.00 H -ATOM 816 HH22 ARG A 53 2.144 39.697 65.698 1.00 0.00 H -ATOM 817 HH21 ARG A 53 1.323 38.342 64.984 1.00 0.00 H -ATOM 818 H ARG A 53 8.818 37.540 63.929 1.00 0.00 H -ATOM 819 HA ARG A 53 5.958 37.679 64.274 1.00 0.00 H -ATOM 820 N ILE A 54 5.981 35.495 65.697 1.00 23.19 N -ATOM 821 CA ILE A 54 4.753 36.222 66.062 1.00 31.60 C -ATOM 822 C ILE A 54 5.154 37.280 67.120 1.00 16.40 C -ATOM 823 O ILE A 54 6.111 37.024 67.846 1.00 21.95 O -ATOM 824 CB ILE A 54 3.664 35.274 66.666 1.00 0.00 C -ATOM 825 CG1 ILE A 54 3.525 33.939 65.887 1.00 0.00 C -ATOM 826 CG2 ILE A 54 2.285 35.963 66.755 1.00 0.00 C -ATOM 827 CD1 ILE A 54 2.579 32.920 66.542 1.00 0.00 C -ATOM 828 HB ILE A 54 3.943 35.028 67.689 1.00 0.00 H -ATOM 829 HG12 ILE A 54 3.181 34.147 64.873 1.00 0.00 H -ATOM 830 HG13 ILE A 54 4.493 33.451 65.779 1.00 0.00 H -ATOM 831 HG21 ILE A 54 1.558 35.338 67.274 1.00 0.00 H -ATOM 832 HG22 ILE A 54 2.323 36.901 67.306 1.00 0.00 H -ATOM 833 HG23 ILE A 54 1.887 36.177 65.764 1.00 0.00 H -ATOM 834 HD11 ILE A 54 2.852 31.901 66.265 1.00 0.00 H -ATOM 835 HD12 ILE A 54 2.613 32.984 67.631 1.00 0.00 H -ATOM 836 HD13 ILE A 54 1.547 33.081 66.229 1.00 0.00 H -ATOM 837 H ILE A 54 6.177 34.710 66.299 1.00 0.00 H -ATOM 838 HA ILE A 54 4.320 36.724 65.204 1.00 0.00 H -ATOM 839 N THR A 55 4.469 38.439 67.180 1.00 25.22 N -ATOM 840 CA THR A 55 4.746 39.600 68.062 1.00 20.59 C -ATOM 841 C THR A 55 5.240 39.250 69.481 1.00 44.95 C -ATOM 842 O THR A 55 6.312 39.698 69.888 1.00 26.41 O -ATOM 843 CB THR A 55 3.495 40.517 68.234 1.00 0.00 C -ATOM 844 OG1 THR A 55 2.292 39.763 68.207 1.00 0.00 O -ATOM 845 CG2 THR A 55 3.375 41.580 67.134 1.00 0.00 C -ATOM 846 HB THR A 55 3.523 41.047 69.189 1.00 0.00 H -ATOM 847 HG1 THR A 55 2.251 39.199 68.986 1.00 0.00 H -ATOM 848 HG21 THR A 55 2.514 42.225 67.308 1.00 0.00 H -ATOM 849 HG22 THR A 55 4.260 42.217 67.112 1.00 0.00 H -ATOM 850 HG23 THR A 55 3.262 41.141 66.148 1.00 0.00 H -ATOM 851 H THR A 55 3.681 38.559 66.561 1.00 0.00 H -ATOM 852 HA THR A 55 5.537 40.180 67.598 1.00 0.00 H -ATOM 853 N ASP A 56 4.465 38.385 70.140 1.00 51.33 N -ATOM 854 CA ASP A 56 4.696 37.710 71.412 1.00 8.59 C -ATOM 855 C ASP A 56 6.025 36.933 71.460 1.00 21.73 C -ATOM 856 O ASP A 56 6.876 37.269 72.284 1.00 16.67 O -ATOM 857 CB ASP A 56 3.512 36.772 71.780 1.00 0.00 C -ATOM 858 CG ASP A 56 2.787 36.167 70.567 1.00 0.00 C -ATOM 859 OD1 ASP A 56 1.990 36.909 69.951 1.00 0.00 O -ATOM 860 OD2 ASP A 56 3.087 34.995 70.248 1.00 0.00 O -ATOM 861 HB2 ASP A 56 3.824 35.959 72.439 1.00 0.00 H -ATOM 862 HB3 ASP A 56 2.774 37.313 72.372 1.00 0.00 H -ATOM 863 H ASP A 56 3.623 38.069 69.677 1.00 0.00 H -ATOM 864 HA ASP A 56 4.748 38.493 72.170 1.00 0.00 H -ATOM 865 N ILE A 57 6.156 35.901 70.604 1.00 16.15 N -ATOM 866 CA ILE A 57 7.270 34.953 70.629 1.00 7.87 C -ATOM 867 C ILE A 57 8.573 35.455 69.977 1.00 28.97 C -ATOM 868 O ILE A 57 9.590 35.295 70.640 1.00 18.78 O -ATOM 869 CB ILE A 57 6.909 33.547 70.065 1.00 0.00 C -ATOM 870 CG1 ILE A 57 8.000 32.493 70.389 1.00 0.00 C -ATOM 871 CG2 ILE A 57 6.583 33.541 68.559 1.00 0.00 C -ATOM 872 CD1 ILE A 57 7.546 31.040 70.203 1.00 0.00 C -ATOM 873 HB ILE A 57 6.001 33.240 70.587 1.00 0.00 H -ATOM 874 HG12 ILE A 57 8.884 32.661 69.773 1.00 0.00 H -ATOM 875 HG13 ILE A 57 8.331 32.613 71.422 1.00 0.00 H -ATOM 876 HG21 ILE A 57 6.123 32.601 68.255 1.00 0.00 H -ATOM 877 HG22 ILE A 57 5.886 34.336 68.318 1.00 0.00 H -ATOM 878 HG23 ILE A 57 7.472 33.683 67.944 1.00 0.00 H -ATOM 879 HD11 ILE A 57 8.230 30.357 70.708 1.00 0.00 H -ATOM 880 HD12 ILE A 57 6.551 30.876 70.616 1.00 0.00 H -ATOM 881 HD13 ILE A 57 7.525 30.765 69.149 1.00 0.00 H -ATOM 882 H ILE A 57 5.402 35.690 69.965 1.00 0.00 H -ATOM 883 HA ILE A 57 7.497 34.796 71.686 1.00 0.00 H -ATOM 884 N GLY A 58 8.555 36.098 68.789 1.00 9.54 N -ATOM 885 CA GLY A 58 9.762 36.470 68.032 1.00 11.78 C -ATOM 886 C GLY A 58 9.795 37.958 67.639 1.00 13.81 C -ATOM 887 O GLY A 58 9.241 38.329 66.605 1.00 23.44 O -ATOM 888 HA3 GLY A 58 9.788 35.869 67.122 1.00 0.00 H -ATOM 889 H GLY A 58 7.664 36.294 68.347 1.00 0.00 H -ATOM 890 HA2 GLY A 58 10.677 36.231 68.568 1.00 0.00 H -ATOM 891 N GLU A 59 10.533 38.759 68.434 1.00 3.74 N -ATOM 892 CA GLU A 59 10.898 40.185 68.311 1.00 14.07 C -ATOM 893 C GLU A 59 11.199 40.731 69.716 1.00 14.42 C -ATOM 894 O GLU A 59 12.252 41.318 69.951 1.00 11.46 O -ATOM 895 CB GLU A 59 9.823 41.072 67.609 1.00 0.00 C -ATOM 896 CG GLU A 59 9.986 42.607 67.796 1.00 0.00 C -ATOM 897 CD GLU A 59 8.968 43.452 67.034 1.00 0.00 C -ATOM 898 OE1 GLU A 59 7.780 43.062 67.021 1.00 0.00 O -ATOM 899 OE2 GLU A 59 9.392 44.499 66.499 1.00 0.00 O -ATOM 900 HB2 GLU A 59 9.845 40.861 66.539 1.00 0.00 H -ATOM 901 HB3 GLU A 59 8.834 40.776 67.965 1.00 0.00 H -ATOM 902 HG2 GLU A 59 9.878 42.887 68.844 1.00 0.00 H -ATOM 903 HG3 GLU A 59 10.982 42.915 67.495 1.00 0.00 H -ATOM 904 H GLU A 59 10.922 38.327 69.261 1.00 0.00 H -ATOM 905 HA GLU A 59 11.823 40.237 67.734 1.00 0.00 H -ATOM 906 N VAL A 60 10.206 40.556 70.593 1.00 17.69 N -ATOM 907 CA VAL A 60 10.080 41.079 71.945 1.00 11.38 C -ATOM 908 C VAL A 60 10.970 40.358 72.994 1.00 10.71 C -ATOM 909 O VAL A 60 11.939 40.970 73.440 1.00 17.06 O -ATOM 910 CB VAL A 60 8.566 41.090 72.334 1.00 0.00 C -ATOM 911 CG1 VAL A 60 8.242 41.322 73.820 1.00 0.00 C -ATOM 912 CG2 VAL A 60 7.797 42.116 71.477 1.00 0.00 C -ATOM 913 HB VAL A 60 8.138 40.119 72.086 1.00 0.00 H -ATOM 914 HG11 VAL A 60 7.178 41.509 73.971 1.00 0.00 H -ATOM 915 HG12 VAL A 60 8.483 40.452 74.423 1.00 0.00 H -ATOM 916 HG13 VAL A 60 8.787 42.177 74.219 1.00 0.00 H -ATOM 917 HG21 VAL A 60 6.730 42.099 71.701 1.00 0.00 H -ATOM 918 HG22 VAL A 60 8.157 43.130 71.654 1.00 0.00 H -ATOM 919 HG23 VAL A 60 7.900 41.913 70.410 1.00 0.00 H -ATOM 920 H VAL A 60 9.407 40.019 70.285 1.00 0.00 H -ATOM 921 HA VAL A 60 10.416 42.118 71.915 1.00 0.00 H -ATOM 922 N SER A 61 10.633 39.113 73.395 1.00 27.01 N -ATOM 923 CA SER A 61 11.164 38.460 74.597 1.00 26.51 C -ATOM 924 C SER A 61 11.527 36.970 74.427 1.00 25.58 C -ATOM 925 O SER A 61 12.722 36.680 74.435 1.00 25.12 O -ATOM 926 CB SER A 61 10.204 38.681 75.784 1.00 25.71 C -ATOM 927 OG SER A 61 10.305 40.007 76.260 1.00 26.47 O -ATOM 928 HA SER A 61 12.112 38.932 74.865 1.00 0.00 H -ATOM 929 HB3 SER A 61 10.457 38.019 76.613 1.00 0.00 H -ATOM 930 HB2 SER A 61 9.171 38.463 75.510 1.00 0.00 H -ATOM 931 HG SER A 61 11.192 40.143 76.605 1.00 0.00 H -ATOM 932 H SER A 61 9.879 38.636 72.918 1.00 0.00 H -ATOM 933 N GLN A 62 10.533 36.052 74.385 1.00 25.96 N -ATOM 934 CA GLN A 62 10.739 34.603 74.604 1.00 26.01 C -ATOM 935 C GLN A 62 11.753 33.908 73.671 1.00 25.12 C -ATOM 936 O GLN A 62 12.572 33.130 74.160 1.00 26.14 O -ATOM 937 CB GLN A 62 9.404 33.829 74.723 1.00 27.23 C -ATOM 938 CG GLN A 62 9.602 32.308 74.963 1.00 27.97 C -ATOM 939 CD GLN A 62 8.364 31.548 75.442 1.00 29.76 C -ATOM 940 NE2 GLN A 62 8.483 30.221 75.525 1.00 33.15 N -ATOM 941 OE1 GLN A 62 7.327 32.132 75.749 1.00 37.16 O -ATOM 942 H GLN A 62 9.572 36.361 74.367 1.00 0.00 H -ATOM 943 HA GLN A 62 11.162 34.538 75.604 1.00 0.00 H -ATOM 944 HB3 GLN A 62 8.793 33.989 73.834 1.00 0.00 H -ATOM 945 HB2 GLN A 62 8.846 34.255 75.558 1.00 0.00 H -ATOM 946 HG3 GLN A 62 10.375 32.158 75.719 1.00 0.00 H -ATOM 947 HG2 GLN A 62 9.959 31.828 74.051 1.00 0.00 H -ATOM 948 HE22 GLN A 62 7.704 29.662 75.842 1.00 0.00 H -ATOM 949 HE21 GLN A 62 9.346 29.769 75.257 1.00 0.00 H -ATOM 950 N PHE A 63 11.704 34.223 72.367 1.00 23.01 N -ATOM 951 CA PHE A 63 12.653 33.751 71.354 1.00 23.73 C -ATOM 952 C PHE A 63 14.100 34.182 71.637 1.00 23.69 C -ATOM 953 O PHE A 63 15.018 33.390 71.424 1.00 23.76 O -ATOM 954 CB PHE A 63 12.186 34.242 69.971 1.00 22.35 C -ATOM 955 CG PHE A 63 13.050 33.933 68.771 1.00 21.36 C -ATOM 956 CD1 PHE A 63 12.852 32.725 68.078 1.00 19.36 C -ATOM 957 CD2 PHE A 63 14.137 34.763 68.421 1.00 15.45 C -ATOM 958 CE1 PHE A 63 13.711 32.369 67.054 1.00 18.04 C -ATOM 959 CE2 PHE A 63 14.983 34.388 67.391 1.00 20.24 C -ATOM 960 CZ PHE A 63 14.777 33.191 66.719 1.00 19.12 C -ATOM 961 H PHE A 63 10.981 34.848 72.035 1.00 0.00 H -ATOM 962 HA PHE A 63 12.621 32.660 71.351 1.00 0.00 H -ATOM 963 HB3 PHE A 63 12.051 35.322 70.010 1.00 0.00 H -ATOM 964 HB2 PHE A 63 11.220 33.788 69.753 1.00 0.00 H -ATOM 965 HD1 PHE A 63 12.032 32.073 68.340 1.00 0.00 H -ATOM 966 HD2 PHE A 63 14.327 35.679 68.958 1.00 0.00 H -ATOM 967 HE1 PHE A 63 13.551 31.442 66.527 1.00 0.00 H -ATOM 968 HE2 PHE A 63 15.817 35.019 67.124 1.00 0.00 H -ATOM 969 HZ PHE A 63 15.454 32.887 65.937 1.00 0.00 H -ATOM 970 N LEU A 64 14.262 35.432 72.104 1.00 25.04 N -ATOM 971 CA LEU A 64 15.555 36.034 72.400 1.00 27.74 C -ATOM 972 C LEU A 64 16.218 35.363 73.608 1.00 27.92 C -ATOM 973 O LEU A 64 17.337 34.883 73.456 1.00 27.25 O -ATOM 974 CB LEU A 64 15.448 37.565 72.574 1.00 28.18 C -ATOM 975 CG LEU A 64 15.166 38.339 71.266 1.00 32.68 C -ATOM 976 CD1 LEU A 64 13.699 38.223 70.809 1.00 36.97 C -ATOM 977 CD2 LEU A 64 15.575 39.815 71.422 1.00 30.38 C -ATOM 978 H LEU A 64 13.451 36.006 72.285 1.00 0.00 H -ATOM 979 HA LEU A 64 16.194 35.850 71.538 1.00 0.00 H -ATOM 980 HB3 LEU A 64 16.410 37.914 72.955 1.00 0.00 H -ATOM 981 HB2 LEU A 64 14.722 37.834 73.341 1.00 0.00 H -ATOM 982 HG LEU A 64 15.789 37.926 70.472 1.00 0.00 H -ATOM 983 HD11 LEU A 64 13.439 39.012 70.109 1.00 0.00 H -ATOM 984 HD12 LEU A 64 13.517 37.287 70.286 1.00 0.00 H -ATOM 985 HD13 LEU A 64 13.006 38.275 71.649 1.00 0.00 H -ATOM 986 HD21 LEU A 64 15.019 40.471 70.754 1.00 0.00 H -ATOM 987 HD22 LEU A 64 15.405 40.172 72.438 1.00 0.00 H -ATOM 988 HD23 LEU A 64 16.634 39.949 71.199 1.00 0.00 H -ATOM 989 N THR A 65 15.508 35.282 74.748 1.00 28.79 N -ATOM 990 CA THR A 65 15.999 34.639 75.972 1.00 30.48 C -ATOM 991 C THR A 65 16.290 33.129 75.831 1.00 31.00 C -ATOM 992 O THR A 65 17.290 32.675 76.387 1.00 32.41 O -ATOM 993 CB THR A 65 15.063 34.877 77.194 1.00 31.23 C -ATOM 994 CG2 THR A 65 13.615 34.415 77.002 1.00 33.47 C -ATOM 995 OG1 THR A 65 15.516 34.189 78.342 1.00 33.00 O -ATOM 996 H THR A 65 14.581 35.686 74.789 1.00 0.00 H -ATOM 997 HA THR A 65 16.951 35.120 76.207 1.00 0.00 H -ATOM 998 HB THR A 65 15.062 35.943 77.429 1.00 0.00 H -ATOM 999 HG21 THR A 65 13.006 34.646 77.876 1.00 0.00 H -ATOM 1000 HG22 THR A 65 13.182 34.941 76.161 1.00 0.00 H -ATOM 1001 HG23 THR A 65 13.530 33.345 76.815 1.00 0.00 H -ATOM 1002 HG1 THR A 65 15.463 33.244 78.176 1.00 0.00 H -ATOM 1003 N GLU A 66 15.450 32.384 75.086 1.00 31.05 N -ATOM 1004 CA GLU A 66 15.648 30.945 74.879 1.00 30.96 C -ATOM 1005 C GLU A 66 16.740 30.630 73.841 1.00 30.18 C -ATOM 1006 O GLU A 66 17.110 29.461 73.746 1.00 31.70 O -ATOM 1007 CB GLU A 66 14.304 30.237 74.564 1.00 32.43 C -ATOM 1008 CG GLU A 66 13.892 30.142 73.078 1.00 33.08 C -ATOM 1009 CD GLU A 66 12.645 29.283 72.883 1.00 35.08 C -ATOM 1010 OE1 GLU A 66 11.568 29.881 72.669 1.00 43.71 O -ATOM 1011 OE2 GLU A 66 12.797 28.040 72.890 1.00 32.02 O -ATOM 1012 H GLU A 66 14.636 32.801 74.652 1.00 0.00 H -ATOM 1013 HA GLU A 66 15.991 30.533 75.829 1.00 0.00 H -ATOM 1014 HB3 GLU A 66 13.502 30.722 75.123 1.00 0.00 H -ATOM 1015 HB2 GLU A 66 14.351 29.226 74.969 1.00 0.00 H -ATOM 1016 HG3 GLU A 66 14.672 29.684 72.472 1.00 0.00 H -ATOM 1017 HG2 GLU A 66 13.728 31.138 72.670 1.00 0.00 H -ATOM 1018 N GLY A 67 17.202 31.636 73.076 1.00 27.86 N -ATOM 1019 CA GLY A 67 18.149 31.444 71.985 1.00 27.15 C -ATOM 1020 C GLY A 67 19.499 32.129 72.219 1.00 24.74 C -ATOM 1021 O GLY A 67 20.418 31.884 71.438 1.00 23.21 O -ATOM 1022 H GLY A 67 16.834 32.568 73.210 1.00 0.00 H -ATOM 1023 HA3 GLY A 67 17.707 31.837 71.070 1.00 0.00 H -ATOM 1024 HA2 GLY A 67 18.339 30.384 71.827 1.00 0.00 H -ATOM 1025 N ILE A 68 19.642 32.968 73.261 1.00 24.39 N -ATOM 1026 CA ILE A 68 20.846 33.769 73.510 1.00 25.67 C -ATOM 1027 C ILE A 68 22.051 32.975 74.066 1.00 25.89 C -ATOM 1028 O ILE A 68 23.153 33.526 74.079 1.00 23.72 O -ATOM 1029 CB ILE A 68 20.537 34.978 74.440 1.00 25.67 C -ATOM 1030 CG1 ILE A 68 21.577 36.112 74.315 1.00 27.85 C -ATOM 1031 CG2 ILE A 68 20.291 34.609 75.918 1.00 22.71 C -ATOM 1032 CD1 ILE A 68 20.980 37.495 74.573 1.00 31.05 C -ATOM 1033 H ILE A 68 18.856 33.142 73.872 1.00 0.00 H -ATOM 1034 HA ILE A 68 21.159 34.165 72.542 1.00 0.00 H -ATOM 1035 HB ILE A 68 19.608 35.400 74.071 1.00 0.00 H -ATOM 1036 HG13 ILE A 68 22.003 36.123 73.311 1.00 0.00 H -ATOM 1037 HG12 ILE A 68 22.415 35.941 74.991 1.00 0.00 H -ATOM 1038 HG21 ILE A 68 19.894 35.459 76.474 1.00 0.00 H -ATOM 1039 HG22 ILE A 68 19.571 33.798 76.005 1.00 0.00 H -ATOM 1040 HG23 ILE A 68 21.206 34.291 76.418 1.00 0.00 H -ATOM 1041 HD11 ILE A 68 21.689 38.257 74.258 1.00 0.00 H -ATOM 1042 HD12 ILE A 68 20.061 37.652 74.008 1.00 0.00 H -ATOM 1043 HD13 ILE A 68 20.758 37.642 75.630 1.00 0.00 H -ATOM 1044 N ILE A 69 21.859 31.695 74.451 1.00 26.09 N -ATOM 1045 CA ILE A 69 22.940 30.787 74.878 1.00 26.10 C -ATOM 1046 C ILE A 69 23.985 30.542 73.766 1.00 25.21 C -ATOM 1047 O ILE A 69 25.123 30.201 74.084 1.00 26.04 O -ATOM 1048 CB ILE A 69 22.474 29.354 75.317 1.00 28.09 C -ATOM 1049 CG1 ILE A 69 20.967 29.204 75.612 1.00 34.00 C -ATOM 1050 CG2 ILE A 69 23.300 28.879 76.527 1.00 28.34 C -ATOM 1051 CD1 ILE A 69 20.129 29.035 74.339 1.00 35.39 C -ATOM 1052 H ILE A 69 20.932 31.297 74.412 1.00 0.00 H -ATOM 1053 HA ILE A 69 23.453 31.274 75.709 1.00 0.00 H -ATOM 1054 HB ILE A 69 22.698 28.623 74.535 1.00 0.00 H -ATOM 1055 HG13 ILE A 69 20.606 30.044 76.208 1.00 0.00 H -ATOM 1056 HG12 ILE A 69 20.803 28.320 76.229 1.00 0.00 H -ATOM 1057 HG21 ILE A 69 23.059 27.850 76.793 1.00 0.00 H -ATOM 1058 HG22 ILE A 69 24.371 28.914 76.323 1.00 0.00 H -ATOM 1059 HG23 ILE A 69 23.112 29.501 77.403 1.00 0.00 H -ATOM 1060 HD11 ILE A 69 19.376 28.257 74.470 1.00 0.00 H -ATOM 1061 HD12 ILE A 69 19.616 29.963 74.105 1.00 0.00 H -ATOM 1062 HD13 ILE A 69 20.728 28.766 73.469 1.00 0.00 H -ATOM 1063 N MET A 70 23.583 30.739 72.493 1.00 24.85 N -ATOM 1064 CA MET A 70 24.429 30.583 71.312 1.00 26.68 C -ATOM 1065 C MET A 70 25.660 31.510 71.271 1.00 27.51 C -ATOM 1066 O MET A 70 26.598 31.181 70.549 1.00 29.09 O -ATOM 1067 CB MET A 70 23.577 30.676 70.025 1.00 28.11 C -ATOM 1068 CG MET A 70 23.242 32.093 69.526 1.00 30.34 C -ATOM 1069 SD MET A 70 22.422 32.176 67.908 1.00 31.31 S -ATOM 1070 CE MET A 70 23.666 31.420 66.822 1.00 31.06 C -ATOM 1071 H MET A 70 22.630 31.028 72.321 1.00 0.00 H -ATOM 1072 HA MET A 70 24.814 29.567 71.364 1.00 0.00 H -ATOM 1073 HB3 MET A 70 22.655 30.105 70.145 1.00 0.00 H -ATOM 1074 HB2 MET A 70 24.132 30.166 69.240 1.00 0.00 H -ATOM 1075 HG3 MET A 70 24.147 32.687 69.447 1.00 0.00 H -ATOM 1076 HG2 MET A 70 22.617 32.605 70.256 1.00 0.00 H -ATOM 1077 HE1 MET A 70 23.401 31.587 65.779 1.00 0.00 H -ATOM 1078 HE2 MET A 70 24.654 31.844 66.998 1.00 0.00 H -ATOM 1079 HE3 MET A 70 23.716 30.344 66.987 1.00 0.00 H -ATOM 1080 N LYS A 71 25.655 32.617 72.040 1.00 27.91 N -ATOM 1081 CA LYS A 71 26.806 33.506 72.227 1.00 26.57 C -ATOM 1082 C LYS A 71 28.026 32.785 72.828 1.00 26.57 C -ATOM 1083 O LYS A 71 29.147 33.013 72.377 1.00 27.56 O -ATOM 1084 CB LYS A 71 26.388 34.715 73.097 1.00 25.36 C -ATOM 1085 CG LYS A 71 27.530 35.685 73.474 0.00 27.73 C -ATOM 1086 CD LYS A 71 28.281 36.257 72.255 0.00 27.40 C -ATOM 1087 CE LYS A 71 29.241 37.396 72.616 0.00 27.36 C -ATOM 1088 NZ LYS A 71 29.947 37.890 71.421 0.00 27.49 N -ATOM 1089 H LYS A 71 24.844 32.819 72.609 1.00 0.00 H -ATOM 1090 HA LYS A 71 27.085 33.874 71.239 1.00 0.00 H -ATOM 1091 HB3 LYS A 71 25.937 34.352 74.023 1.00 0.00 H -ATOM 1092 HB2 LYS A 71 25.600 35.268 72.586 1.00 0.00 H -ATOM 1093 HG3 LYS A 71 28.241 35.191 74.138 1.00 0.00 H -ATOM 1094 HG2 LYS A 71 27.115 36.490 74.075 1.00 0.00 H -ATOM 1095 HD3 LYS A 71 27.572 36.580 71.494 1.00 0.00 H -ATOM 1096 HD2 LYS A 71 28.863 35.469 71.780 1.00 0.00 H -ATOM 1097 HE3 LYS A 71 29.979 37.051 73.341 1.00 0.00 H -ATOM 1098 HE2 LYS A 71 28.701 38.225 73.074 1.00 0.00 H -ATOM 1099 HZ1 LYS A 71 29.279 38.247 70.752 1.00 0.00 H -ATOM 1100 HZ2 LYS A 71 30.584 38.628 71.684 1.00 0.00 H -ATOM 1101 HZ3 LYS A 71 30.468 37.135 70.997 1.00 0.00 H -ATOM 1102 N ASP A 72 27.771 31.923 73.823 1.00 26.04 N -ATOM 1103 CA ASP A 72 28.783 31.148 74.545 1.00 27.35 C -ATOM 1104 C ASP A 72 29.426 30.032 73.697 1.00 27.54 C -ATOM 1105 O ASP A 72 30.489 29.539 74.077 1.00 29.45 O -ATOM 1106 CB ASP A 72 28.237 30.570 75.875 1.00 28.00 C -ATOM 1107 CG ASP A 72 27.507 31.582 76.772 1.00 32.45 C -ATOM 1108 OD1 ASP A 72 26.678 31.117 77.582 1.00 37.19 O -ATOM 1109 OD2 ASP A 72 27.836 32.787 76.690 1.00 31.24 O -ATOM 1110 H ASP A 72 26.817 31.790 74.130 1.00 0.00 H -ATOM 1111 HA ASP A 72 29.591 31.837 74.799 1.00 0.00 H -ATOM 1112 HB3 ASP A 72 29.049 30.131 76.455 1.00 0.00 H -ATOM 1113 HB2 ASP A 72 27.534 29.770 75.638 1.00 0.00 H -ATOM 1114 N PHE A 73 28.783 29.654 72.578 1.00 25.26 N -ATOM 1115 CA PHE A 73 29.234 28.581 71.697 1.00 24.98 C -ATOM 1116 C PHE A 73 30.306 29.072 70.715 1.00 25.17 C -ATOM 1117 O PHE A 73 30.120 30.104 70.071 1.00 27.64 O -ATOM 1118 CB PHE A 73 28.029 27.984 70.939 1.00 22.90 C -ATOM 1119 CG PHE A 73 26.906 27.379 71.776 1.00 22.42 C -ATOM 1120 CD1 PHE A 73 25.686 27.070 71.142 1.00 23.76 C -ATOM 1121 CD2 PHE A 73 27.064 27.034 73.139 1.00 18.73 C -ATOM 1122 CE1 PHE A 73 24.629 26.539 71.869 1.00 20.61 C -ATOM 1123 CE2 PHE A 73 25.997 26.503 73.850 1.00 22.33 C -ATOM 1124 CZ PHE A 73 24.782 26.270 73.222 1.00 19.30 C -ATOM 1125 H PHE A 73 27.927 30.121 72.314 1.00 0.00 H -ATOM 1126 HA PHE A 73 29.670 27.792 72.309 1.00 0.00 H -ATOM 1127 HB3 PHE A 73 28.375 27.217 70.246 1.00 0.00 H -ATOM 1128 HB2 PHE A 73 27.584 28.752 70.306 1.00 0.00 H -ATOM 1129 HD1 PHE A 73 25.575 27.271 70.088 1.00 0.00 H -ATOM 1130 HD2 PHE A 73 27.994 27.205 73.659 1.00 0.00 H -ATOM 1131 HE1 PHE A 73 23.687 26.334 71.381 1.00 0.00 H -ATOM 1132 HE2 PHE A 73 26.111 26.277 74.900 1.00 0.00 H -ATOM 1133 HZ PHE A 73 23.953 25.874 73.788 1.00 0.00 H -ATOM 1134 N SER A 74 31.385 28.286 70.590 1.00 24.03 N -ATOM 1135 CA SER A 74 32.420 28.448 69.576 1.00 24.69 C -ATOM 1136 C SER A 74 32.947 27.057 69.195 1.00 23.93 C -ATOM 1137 O SER A 74 33.511 26.356 70.037 1.00 25.69 O -ATOM 1138 CB SER A 74 33.497 29.472 70.017 1.00 24.90 C -ATOM 1139 OG SER A 74 34.455 28.962 70.923 1.00 33.83 O -ATOM 1140 H SER A 74 31.466 27.457 71.166 1.00 0.00 H -ATOM 1141 HA SER A 74 31.949 28.877 68.693 1.00 0.00 H -ATOM 1142 HB3 SER A 74 33.035 30.359 70.452 1.00 0.00 H -ATOM 1143 HB2 SER A 74 34.042 29.817 69.138 1.00 0.00 H -ATOM 1144 HG SER A 74 34.041 28.852 71.786 1.00 0.00 H -ATOM 1145 N HIE A 75 32.724 26.677 67.930 1.00 22.70 N -ATOM 1146 CA HIE A 75 33.166 25.415 67.345 1.00 20.36 C -ATOM 1147 C HIE A 75 33.164 25.577 65.812 1.00 18.37 C -ATOM 1148 O HIE A 75 32.209 26.161 65.295 1.00 16.95 O -ATOM 1149 CB HIE A 75 32.229 24.275 67.795 1.00 17.66 C -ATOM 1150 CG HIE A 75 32.681 22.907 67.356 1.00 23.81 C -ATOM 1151 CD2 HIE A 75 33.559 22.046 67.982 1.00 18.69 C -ATOM 1152 ND1 HIE A 75 32.268 22.332 66.150 1.00 14.86 N -ATOM 1153 CE1 HIE A 75 32.916 21.177 66.084 1.00 23.40 C -ATOM 1154 NE2 HIE A 75 33.692 20.953 67.143 1.00 23.24 N -ATOM 1155 H HIE A 75 32.214 27.291 67.307 1.00 0.00 H -ATOM 1156 HA HIE A 75 34.160 25.217 67.737 1.00 0.00 H -ATOM 1157 HB3 HIE A 75 31.217 24.443 67.432 1.00 0.00 H -ATOM 1158 HB2 HIE A 75 32.162 24.265 68.880 1.00 0.00 H -ATOM 1159 HD2 HIE A 75 34.092 22.128 68.917 1.00 0.00 H -ATOM 1160 HE1 HIE A 75 32.820 20.491 65.257 1.00 0.00 H -ATOM 1161 HE2 HIE A 75 34.264 20.136 67.305 1.00 0.00 H -ATOM 1162 N PRO A 76 34.196 25.051 65.102 1.00 17.49 N -ATOM 1163 CA PRO A 76 34.279 25.107 63.627 1.00 18.29 C -ATOM 1164 C PRO A 76 33.090 24.577 62.810 1.00 15.93 C -ATOM 1165 O PRO A 76 32.993 24.954 61.647 1.00 18.25 O -ATOM 1166 CB PRO A 76 35.538 24.297 63.285 1.00 20.31 C -ATOM 1167 CG PRO A 76 36.412 24.422 64.514 1.00 23.61 C -ATOM 1168 CD PRO A 76 35.404 24.425 65.653 1.00 19.16 C -ATOM 1169 HA PRO A 76 34.443 26.154 63.364 1.00 0.00 H -ATOM 1170 HB3 PRO A 76 36.036 24.652 62.382 1.00 0.00 H -ATOM 1171 HB2 PRO A 76 35.290 23.244 63.133 1.00 0.00 H -ATOM 1172 HG3 PRO A 76 36.934 25.380 64.487 1.00 0.00 H -ATOM 1173 HG2 PRO A 76 37.160 23.634 64.599 1.00 0.00 H -ATOM 1174 HD2 PRO A 76 35.172 23.405 65.957 1.00 0.00 H -ATOM 1175 HD3 PRO A 76 35.834 24.955 66.503 1.00 0.00 H -ATOM 1176 N ASN A 77 32.234 23.724 63.395 1.00 13.63 N -ATOM 1177 CA ASN A 77 31.079 23.129 62.719 1.00 15.55 C -ATOM 1178 C ASN A 77 29.751 23.513 63.392 1.00 11.79 C -ATOM 1179 O ASN A 77 28.765 22.797 63.230 1.00 12.49 O -ATOM 1180 CB ASN A 77 31.235 21.596 62.592 1.00 15.42 C -ATOM 1181 CG ASN A 77 32.540 21.150 61.927 1.00 21.35 C -ATOM 1182 ND2 ASN A 77 32.730 21.516 60.658 1.00 16.74 N -ATOM 1183 OD1 ASN A 77 33.363 20.484 62.550 1.00 18.22 O -ATOM 1184 H ASN A 77 32.380 23.438 64.355 1.00 0.00 H -ATOM 1185 HA ASN A 77 30.975 23.535 61.714 1.00 0.00 H -ATOM 1186 HB3 ASN A 77 30.411 21.205 61.997 1.00 0.00 H -ATOM 1187 HB2 ASN A 77 31.163 21.127 63.573 1.00 0.00 H -ATOM 1188 HD22 ASN A 77 33.573 21.255 60.170 1.00 0.00 H -ATOM 1189 HD21 ASN A 77 32.019 22.047 60.172 1.00 0.00 H -ATOM 1190 N VAL A 78 29.725 24.660 64.084 1.00 15.11 N -ATOM 1191 CA VAL A 78 28.523 25.264 64.653 1.00 13.57 C -ATOM 1192 C VAL A 78 28.508 26.742 64.232 1.00 15.42 C -ATOM 1193 O VAL A 78 29.552 27.395 64.284 1.00 15.61 O -ATOM 1194 CB VAL A 78 28.529 25.164 66.207 1.00 13.51 C -ATOM 1195 CG1 VAL A 78 27.376 25.907 66.904 1.00 15.93 C -ATOM 1196 CG2 VAL A 78 28.522 23.696 66.667 1.00 15.89 C -ATOM 1197 H VAL A 78 30.573 25.201 64.183 1.00 0.00 H -ATOM 1198 HA VAL A 78 27.622 24.785 64.264 1.00 0.00 H -ATOM 1199 HB VAL A 78 29.453 25.612 66.574 1.00 0.00 H -ATOM 1200 HG11 VAL A 78 27.399 25.749 67.983 1.00 0.00 H -ATOM 1201 HG12 VAL A 78 27.422 26.984 66.746 1.00 0.00 H -ATOM 1202 HG13 VAL A 78 26.412 25.549 66.542 1.00 0.00 H -ATOM 1203 HG21 VAL A 78 28.469 23.620 67.751 1.00 0.00 H -ATOM 1204 HG22 VAL A 78 27.669 23.157 66.254 1.00 0.00 H -ATOM 1205 HG23 VAL A 78 29.429 23.180 66.358 1.00 0.00 H -ATOM 1206 N LEU A 79 27.333 27.249 63.824 1.00 16.16 N -ATOM 1207 CA LEU A 79 27.140 28.648 63.442 1.00 18.18 C -ATOM 1208 C LEU A 79 27.201 29.552 64.684 1.00 18.11 C -ATOM 1209 O LEU A 79 26.367 29.410 65.578 1.00 18.80 O -ATOM 1210 CB LEU A 79 25.801 28.807 62.683 1.00 19.81 C -ATOM 1211 CG LEU A 79 25.592 30.202 62.043 1.00 22.66 C -ATOM 1212 CD1 LEU A 79 26.579 30.465 60.885 1.00 23.58 C -ATOM 1213 CD2 LEU A 79 24.127 30.417 61.614 1.00 23.98 C -ATOM 1214 H LEU A 79 26.512 26.657 63.789 1.00 0.00 H -ATOM 1215 HA LEU A 79 27.949 28.915 62.761 1.00 0.00 H -ATOM 1216 HB3 LEU A 79 24.985 28.594 63.376 1.00 0.00 H -ATOM 1217 HB2 LEU A 79 25.731 28.047 61.904 1.00 0.00 H -ATOM 1218 HG LEU A 79 25.779 30.958 62.806 1.00 0.00 H -ATOM 1219 HD11 LEU A 79 26.098 30.915 60.016 1.00 0.00 H -ATOM 1220 HD12 LEU A 79 27.370 31.145 61.199 1.00 0.00 H -ATOM 1221 HD13 LEU A 79 27.061 29.547 60.543 1.00 0.00 H -ATOM 1222 HD21 LEU A 79 23.796 31.426 61.862 1.00 0.00 H -ATOM 1223 HD22 LEU A 79 23.991 30.280 60.542 1.00 0.00 H -ATOM 1224 HD23 LEU A 79 23.446 29.728 62.113 1.00 0.00 H -ATOM 1225 N SER A 80 28.187 30.461 64.707 1.00 18.32 N -ATOM 1226 CA SER A 80 28.359 31.452 65.769 1.00 20.64 C -ATOM 1227 C SER A 80 27.381 32.636 65.626 1.00 20.39 C -ATOM 1228 O SER A 80 26.776 32.819 64.570 1.00 21.31 O -ATOM 1229 CB SER A 80 29.841 31.892 65.805 1.00 21.29 C -ATOM 1230 OG SER A 80 30.199 32.739 64.731 1.00 33.60 O -ATOM 1231 H SER A 80 28.841 30.509 63.939 1.00 0.00 H -ATOM 1232 HA SER A 80 28.145 30.962 66.721 1.00 0.00 H -ATOM 1233 HB3 SER A 80 30.501 31.023 65.806 1.00 0.00 H -ATOM 1234 HB2 SER A 80 30.048 32.431 66.729 1.00 0.00 H -ATOM 1235 HG SER A 80 30.254 32.213 63.931 1.00 0.00 H -ATOM 1236 N LEU A 81 27.272 33.423 66.703 1.00 20.23 N -ATOM 1237 CA LEU A 81 26.576 34.705 66.748 1.00 19.12 C -ATOM 1238 C LEU A 81 27.640 35.808 66.792 1.00 18.18 C -ATOM 1239 O LEU A 81 28.498 35.779 67.677 1.00 17.42 O -ATOM 1240 CB LEU A 81 25.672 34.729 68.003 1.00 18.86 C -ATOM 1241 CG LEU A 81 24.957 36.065 68.309 1.00 16.71 C -ATOM 1242 CD1 LEU A 81 23.930 36.417 67.219 1.00 11.29 C -ATOM 1243 CD2 LEU A 81 24.309 36.038 69.704 1.00 19.43 C -ATOM 1244 H LEU A 81 27.803 33.192 67.535 1.00 0.00 H -ATOM 1245 HA LEU A 81 25.953 34.841 65.861 1.00 0.00 H -ATOM 1246 HB3 LEU A 81 26.270 34.450 68.873 1.00 0.00 H -ATOM 1247 HB2 LEU A 81 24.922 33.953 67.890 1.00 0.00 H -ATOM 1248 HG LEU A 81 25.688 36.871 68.347 1.00 0.00 H -ATOM 1249 HD11 LEU A 81 23.109 37.021 67.600 1.00 0.00 H -ATOM 1250 HD12 LEU A 81 24.399 36.996 66.428 1.00 0.00 H -ATOM 1251 HD13 LEU A 81 23.499 35.525 66.762 1.00 0.00 H -ATOM 1252 HD21 LEU A 81 23.524 36.787 69.807 1.00 0.00 H -ATOM 1253 HD22 LEU A 81 23.873 35.066 69.932 1.00 0.00 H -ATOM 1254 HD23 LEU A 81 25.051 36.254 70.472 1.00 0.00 H -ATOM 1255 N LEU A 82 27.540 36.780 65.871 1.00 18.79 N -ATOM 1256 CA LEU A 82 28.365 37.989 65.902 1.00 18.16 C -ATOM 1257 C LEU A 82 27.772 39.032 66.863 1.00 17.66 C -ATOM 1258 O LEU A 82 28.537 39.675 67.581 1.00 19.15 O -ATOM 1259 CB LEU A 82 28.555 38.580 64.488 1.00 20.43 C -ATOM 1260 CG LEU A 82 29.055 37.585 63.416 1.00 22.50 C -ATOM 1261 CD1 LEU A 82 29.199 38.283 62.051 1.00 22.32 C -ATOM 1262 CD2 LEU A 82 30.354 36.861 63.828 1.00 26.38 C -ATOM 1263 H LEU A 82 26.806 36.753 65.175 1.00 0.00 H -ATOM 1264 HA LEU A 82 29.352 37.731 66.289 1.00 0.00 H -ATOM 1265 HB3 LEU A 82 29.258 39.412 64.557 1.00 0.00 H -ATOM 1266 HB2 LEU A 82 27.615 39.015 64.152 1.00 0.00 H -ATOM 1267 HG LEU A 82 28.290 36.821 63.289 1.00 0.00 H -ATOM 1268 HD11 LEU A 82 29.932 37.801 61.405 1.00 0.00 H -ATOM 1269 HD12 LEU A 82 28.254 38.277 61.517 1.00 0.00 H -ATOM 1270 HD13 LEU A 82 29.487 39.327 62.158 1.00 0.00 H -ATOM 1271 HD21 LEU A 82 31.061 36.764 63.004 1.00 0.00 H -ATOM 1272 HD22 LEU A 82 30.879 37.383 64.628 1.00 0.00 H -ATOM 1273 HD23 LEU A 82 30.136 35.853 64.183 1.00 0.00 H -ATOM 1274 N GLY A 83 26.433 39.137 66.909 1.00 17.81 N -ATOM 1275 CA GLY A 83 25.753 39.958 67.901 1.00 17.10 C -ATOM 1276 C GLY A 83 24.305 40.238 67.492 1.00 18.91 C -ATOM 1277 O GLY A 83 23.786 39.672 66.530 1.00 16.93 O -ATOM 1278 H GLY A 83 25.855 38.594 66.281 1.00 0.00 H -ATOM 1279 HA3 GLY A 83 26.274 40.906 68.034 1.00 0.00 H -ATOM 1280 HA2 GLY A 83 25.777 39.432 68.854 1.00 0.00 H -ATOM 1281 N ILE A 84 23.661 41.131 68.258 1.00 18.58 N -ATOM 1282 CA ILE A 84 22.316 41.650 68.014 1.00 18.77 C -ATOM 1283 C ILE A 84 22.431 43.175 67.863 1.00 17.80 C -ATOM 1284 O ILE A 84 23.063 43.817 68.696 1.00 19.14 O -ATOM 1285 CB ILE A 84 21.345 41.350 69.199 1.00 19.15 C -ATOM 1286 CG1 ILE A 84 21.139 39.830 69.403 1.00 18.84 C -ATOM 1287 CG2 ILE A 84 19.964 42.044 69.083 1.00 21.63 C -ATOM 1288 CD1 ILE A 84 20.543 39.481 70.777 1.00 19.63 C -ATOM 1289 H ILE A 84 24.154 41.554 69.033 1.00 0.00 H -ATOM 1290 HA ILE A 84 21.904 41.220 67.104 1.00 0.00 H -ATOM 1291 HB ILE A 84 21.812 41.744 70.102 1.00 0.00 H -ATOM 1292 HG13 ILE A 84 22.080 39.291 69.297 1.00 0.00 H -ATOM 1293 HG12 ILE A 84 20.495 39.441 68.613 1.00 0.00 H -ATOM 1294 HG21 ILE A 84 19.305 41.763 69.905 1.00 0.00 H -ATOM 1295 HG22 ILE A 84 20.037 43.131 69.113 1.00 0.00 H -ATOM 1296 HG23 ILE A 84 19.466 41.769 68.153 1.00 0.00 H -ATOM 1297 HD11 ILE A 84 20.947 38.546 71.163 1.00 0.00 H -ATOM 1298 HD12 ILE A 84 20.767 40.250 71.513 1.00 0.00 H -ATOM 1299 HD13 ILE A 84 19.459 39.376 70.721 1.00 0.00 H -ATOM 1300 N CYS A 85 21.786 43.730 66.831 1.00 18.42 N -ATOM 1301 CA CYS A 85 21.660 45.168 66.615 1.00 20.70 C -ATOM 1302 C CYS A 85 20.179 45.544 66.775 1.00 21.03 C -ATOM 1303 O CYS A 85 19.307 44.771 66.379 1.00 20.49 O -ATOM 1304 CB CYS A 85 22.233 45.562 65.239 1.00 19.47 C -ATOM 1305 SG CYS A 85 22.294 47.362 65.002 1.00 24.13 S -ATOM 1306 H CYS A 85 21.271 43.138 66.190 1.00 0.00 H -ATOM 1307 HA CYS A 85 22.221 45.715 67.375 1.00 0.00 H -ATOM 1308 HB3 CYS A 85 21.655 45.113 64.430 1.00 0.00 H -ATOM 1309 HB2 CYS A 85 23.251 45.184 65.145 1.00 0.00 H -ATOM 1310 HG CYS A 85 23.243 47.588 65.917 1.00 0.00 H -ATOM 1311 N LEU A 86 19.918 46.718 67.362 1.00 24.09 N -ATOM 1312 CA LEU A 86 18.566 47.208 67.613 1.00 25.21 C -ATOM 1313 C LEU A 86 18.507 48.738 67.565 1.00 26.33 C -ATOM 1314 O LEU A 86 19.520 49.415 67.756 1.00 26.92 O -ATOM 1315 CB LEU A 86 17.956 46.584 68.902 1.00 27.01 C -ATOM 1316 CG LEU A 86 18.896 46.334 70.110 1.00 28.24 C -ATOM 1317 CD1 LEU A 86 19.542 47.610 70.681 1.00 33.09 C -ATOM 1318 CD2 LEU A 86 18.157 45.555 71.210 1.00 28.12 C -ATOM 1319 H LEU A 86 20.671 47.327 67.652 1.00 0.00 H -ATOM 1320 HA LEU A 86 17.939 46.887 66.777 1.00 0.00 H -ATOM 1321 HB3 LEU A 86 17.542 45.617 68.612 1.00 0.00 H -ATOM 1322 HB2 LEU A 86 17.094 47.169 69.228 1.00 0.00 H -ATOM 1323 HG LEU A 86 19.704 45.680 69.780 1.00 0.00 H -ATOM 1324 HD11 LEU A 86 20.580 47.698 70.357 1.00 0.00 H -ATOM 1325 HD12 LEU A 86 19.019 48.510 70.363 1.00 0.00 H -ATOM 1326 HD13 LEU A 86 19.543 47.614 71.771 1.00 0.00 H -ATOM 1327 HD21 LEU A 86 18.864 45.122 71.918 1.00 0.00 H -ATOM 1328 HD22 LEU A 86 17.480 46.202 71.769 1.00 0.00 H -ATOM 1329 HD23 LEU A 86 17.567 44.735 70.797 1.00 0.00 H -ATOM 1330 N ARG A 87 17.287 49.233 67.308 1.00 39.20 N -ATOM 1331 CA ARG A 87 16.907 50.643 67.291 1.00 38.03 C -ATOM 1332 C ARG A 87 16.709 51.186 68.729 1.00 38.61 C -ATOM 1333 O ARG A 87 17.278 50.653 69.682 1.00 38.19 O -ATOM 1334 CB ARG A 87 15.590 50.804 66.491 1.00 0.00 C -ATOM 1335 CG ARG A 87 15.364 50.002 65.197 1.00 0.00 C -ATOM 1336 CD ARG A 87 13.938 50.327 64.724 1.00 0.00 C -ATOM 1337 NE ARG A 87 13.386 49.448 63.691 1.00 0.00 N -ATOM 1338 CZ ARG A 87 12.239 49.713 63.036 1.00 0.00 C -ATOM 1339 NH1 ARG A 87 11.576 50.867 63.204 1.00 0.00 N -ATOM 1340 NH2 ARG A 87 11.727 48.804 62.202 1.00 0.00 N -ATOM 1341 HB2 ARG A 87 14.777 50.500 67.154 1.00 0.00 H -ATOM 1342 HB3 ARG A 87 15.430 51.861 66.273 1.00 0.00 H -ATOM 1343 HG2 ARG A 87 16.089 50.355 64.462 1.00 0.00 H -ATOM 1344 HG3 ARG A 87 15.513 48.927 65.304 1.00 0.00 H -ATOM 1345 HD2 ARG A 87 13.235 50.417 65.550 1.00 0.00 H -ATOM 1346 HD3 ARG A 87 13.997 51.300 64.237 1.00 0.00 H -ATOM 1347 HE ARG A 87 13.796 48.528 63.606 1.00 0.00 H -ATOM 1348 HH12 ARG A 87 10.718 51.043 62.704 1.00 0.00 H -ATOM 1349 HH11 ARG A 87 11.915 51.577 63.852 1.00 0.00 H -ATOM 1350 HH22 ARG A 87 10.874 48.986 61.693 1.00 0.00 H -ATOM 1351 HH21 ARG A 87 12.149 47.882 62.154 1.00 0.00 H -ATOM 1352 H ARG A 87 16.527 48.585 67.163 1.00 0.00 H -ATOM 1353 HA ARG A 87 17.695 51.226 66.811 1.00 0.00 H -ATOM 1354 N SER A 88 15.835 52.198 68.863 1.00 39.83 N -ATOM 1355 CA SER A 88 15.167 52.543 70.114 1.00 39.77 C -ATOM 1356 C SER A 88 13.837 51.779 70.315 1.00 40.23 C -ATOM 1357 O SER A 88 13.485 51.546 71.470 1.00 39.92 O -ATOM 1358 CB SER A 88 14.994 54.077 70.192 1.00 0.00 C -ATOM 1359 OG SER A 88 14.294 54.621 69.089 1.00 0.00 O -ATOM 1360 HB2 SER A 88 14.471 54.354 71.108 1.00 0.00 H -ATOM 1361 HB3 SER A 88 15.972 54.556 70.239 1.00 0.00 H -ATOM 1362 HG SER A 88 13.477 54.132 68.951 1.00 0.00 H -ATOM 1363 H SER A 88 15.430 52.619 68.038 1.00 0.00 H -ATOM 1364 HA SER A 88 15.810 52.264 70.951 1.00 0.00 H -ATOM 1365 N GLU A 89 13.119 51.421 69.229 1.00 40.52 N -ATOM 1366 CA GLU A 89 11.689 51.084 69.278 1.00 40.12 C -ATOM 1367 C GLU A 89 11.291 49.637 68.909 1.00 40.07 C -ATOM 1368 O GLU A 89 10.183 49.259 69.293 1.00 39.51 O -ATOM 1369 CB GLU A 89 10.866 52.136 68.486 1.00 0.00 C -ATOM 1370 CG GLU A 89 10.919 52.119 66.936 1.00 0.00 C -ATOM 1371 CD GLU A 89 12.133 52.785 66.278 1.00 0.00 C -ATOM 1372 OE1 GLU A 89 13.129 53.059 66.978 1.00 0.00 O -ATOM 1373 OE2 GLU A 89 12.059 52.975 65.045 1.00 0.00 O -ATOM 1374 HB2 GLU A 89 9.820 52.023 68.775 1.00 0.00 H -ATOM 1375 HB3 GLU A 89 11.133 53.133 68.841 1.00 0.00 H -ATOM 1376 HG2 GLU A 89 10.830 51.102 66.556 1.00 0.00 H -ATOM 1377 HG3 GLU A 89 10.039 52.647 66.567 1.00 0.00 H -ATOM 1378 H GLU A 89 13.462 51.682 68.313 1.00 0.00 H -ATOM 1379 HA GLU A 89 11.353 51.190 70.312 1.00 0.00 H -ATOM 1380 N GLY A 90 12.131 48.840 68.219 1.00 39.24 N -ATOM 1381 CA GLY A 90 11.753 47.451 67.914 1.00 39.28 C -ATOM 1382 C GLY A 90 12.540 46.854 66.742 1.00 39.02 C -ATOM 1383 O GLY A 90 13.539 47.416 66.293 1.00 37.21 O -ATOM 1384 HA3 GLY A 90 10.691 47.382 67.669 1.00 0.00 H -ATOM 1385 H GLY A 90 13.035 49.169 67.914 1.00 0.00 H -ATOM 1386 HA2 GLY A 90 11.919 46.836 68.800 1.00 0.00 H -ATOM 1387 N SER A 91 12.064 45.676 66.292 0.00 26.63 N -ATOM 1388 CA SER A 91 12.565 44.806 65.218 1.00 25.74 C -ATOM 1389 C SER A 91 14.091 44.533 65.270 1.00 25.10 C -ATOM 1390 O SER A 91 14.826 45.090 64.455 1.00 26.56 O -ATOM 1391 CB SER A 91 12.021 45.256 63.836 1.00 26.23 C -ATOM 1392 OG SER A 91 12.723 46.340 63.264 0.00 26.83 O -ATOM 1393 HA SER A 91 12.068 43.853 65.391 1.00 0.00 H -ATOM 1394 HB3 SER A 91 10.962 45.511 63.907 1.00 0.00 H -ATOM 1395 HB2 SER A 91 12.085 44.423 63.134 1.00 0.00 H -ATOM 1396 HG SER A 91 13.652 46.089 63.226 1.00 0.00 H -ATOM 1397 H SER A 91 11.208 45.330 66.710 1.00 0.00 H -ATOM 1398 N PRO A 92 14.563 43.719 66.243 1.00 23.56 N -ATOM 1399 CA PRO A 92 16.000 43.435 66.392 1.00 23.40 C -ATOM 1400 C PRO A 92 16.560 42.560 65.254 1.00 22.62 C -ATOM 1401 O PRO A 92 15.863 41.694 64.722 1.00 23.71 O -ATOM 1402 CB PRO A 92 16.096 42.752 67.761 1.00 23.36 C -ATOM 1403 CG PRO A 92 14.760 42.056 67.930 1.00 23.68 C -ATOM 1404 CD PRO A 92 13.774 42.987 67.234 1.00 23.43 C -ATOM 1405 HA PRO A 92 16.556 44.374 66.424 1.00 0.00 H -ATOM 1406 HB3 PRO A 92 16.211 43.511 68.535 1.00 0.00 H -ATOM 1407 HB2 PRO A 92 16.938 42.064 67.853 1.00 0.00 H -ATOM 1408 HG3 PRO A 92 14.517 41.863 68.972 1.00 0.00 H -ATOM 1409 HG2 PRO A 92 14.784 41.100 67.407 1.00 0.00 H -ATOM 1410 HD2 PRO A 92 12.982 42.398 66.776 1.00 0.00 H -ATOM 1411 HD3 PRO A 92 13.336 43.690 67.944 1.00 0.00 H -ATOM 1412 N LEU A 93 17.813 42.860 64.898 1.00 21.47 N -ATOM 1413 CA LEU A 93 18.574 42.262 63.811 1.00 21.30 C -ATOM 1414 C LEU A 93 19.627 41.331 64.420 1.00 20.36 C -ATOM 1415 O LEU A 93 20.478 41.798 65.171 1.00 18.94 O -ATOM 1416 CB LEU A 93 19.247 43.402 63.011 1.00 23.40 C -ATOM 1417 CG LEU A 93 18.413 43.962 61.837 1.00 24.70 C -ATOM 1418 CD1 LEU A 93 16.961 44.300 62.194 1.00 27.35 C -ATOM 1419 CD2 LEU A 93 19.102 45.193 61.226 1.00 24.24 C -ATOM 1420 H LEU A 93 18.303 43.583 65.413 1.00 0.00 H -ATOM 1421 HA LEU A 93 17.922 41.692 63.149 1.00 0.00 H -ATOM 1422 HB3 LEU A 93 20.197 43.057 62.604 1.00 0.00 H -ATOM 1423 HB2 LEU A 93 19.513 44.215 63.688 1.00 0.00 H -ATOM 1424 HG LEU A 93 18.376 43.187 61.071 1.00 0.00 H -ATOM 1425 HD11 LEU A 93 16.508 44.957 61.451 1.00 0.00 H -ATOM 1426 HD12 LEU A 93 16.342 43.406 62.257 1.00 0.00 H -ATOM 1427 HD13 LEU A 93 16.925 44.818 63.150 1.00 0.00 H -ATOM 1428 HD21 LEU A 93 19.069 45.139 60.138 1.00 0.00 H -ATOM 1429 HD22 LEU A 93 18.617 46.124 61.520 1.00 0.00 H -ATOM 1430 HD23 LEU A 93 20.148 45.266 61.527 1.00 0.00 H -ATOM 1431 N VAL A 94 19.559 40.040 64.069 1.00 17.42 N -ATOM 1432 CA VAL A 94 20.501 39.008 64.495 1.00 16.69 C -ATOM 1433 C VAL A 94 21.615 38.913 63.438 1.00 16.18 C -ATOM 1434 O VAL A 94 21.346 38.515 62.305 1.00 14.69 O -ATOM 1435 CB VAL A 94 19.801 37.624 64.608 1.00 15.58 C -ATOM 1436 CG1 VAL A 94 20.757 36.494 65.043 1.00 18.21 C -ATOM 1437 CG2 VAL A 94 18.595 37.683 65.563 1.00 12.69 C -ATOM 1438 H VAL A 94 18.841 39.742 63.420 1.00 0.00 H -ATOM 1439 HA VAL A 94 20.931 39.263 65.466 1.00 0.00 H -ATOM 1440 HB VAL A 94 19.404 37.353 63.628 1.00 0.00 H -ATOM 1441 HG11 VAL A 94 20.240 35.537 65.070 1.00 0.00 H -ATOM 1442 HG12 VAL A 94 21.598 36.371 64.365 1.00 0.00 H -ATOM 1443 HG13 VAL A 94 21.161 36.685 66.037 1.00 0.00 H -ATOM 1444 HG21 VAL A 94 18.084 36.723 65.616 1.00 0.00 H -ATOM 1445 HG22 VAL A 94 18.899 37.960 66.573 1.00 0.00 H -ATOM 1446 HG23 VAL A 94 17.854 38.408 65.228 1.00 0.00 H -ATOM 1447 N VAL A 95 22.836 39.301 63.827 1.00 15.84 N -ATOM 1448 CA VAL A 95 23.990 39.373 62.937 1.00 17.02 C -ATOM 1449 C VAL A 95 24.817 38.083 63.082 1.00 20.14 C -ATOM 1450 O VAL A 95 25.256 37.747 64.181 1.00 18.79 O -ATOM 1451 CB VAL A 95 24.876 40.606 63.257 1.00 18.40 C -ATOM 1452 CG1 VAL A 95 26.040 40.777 62.264 1.00 17.91 C -ATOM 1453 CG2 VAL A 95 24.035 41.899 63.281 1.00 16.86 C -ATOM 1454 H VAL A 95 22.997 39.587 64.785 1.00 0.00 H -ATOM 1455 HA VAL A 95 23.655 39.472 61.903 1.00 0.00 H -ATOM 1456 HB VAL A 95 25.310 40.477 64.249 1.00 0.00 H -ATOM 1457 HG11 VAL A 95 26.631 41.665 62.491 1.00 0.00 H -ATOM 1458 HG12 VAL A 95 26.722 39.930 62.268 1.00 0.00 H -ATOM 1459 HG13 VAL A 95 25.660 40.883 61.249 1.00 0.00 H -ATOM 1460 HG21 VAL A 95 24.664 42.781 63.392 1.00 0.00 H -ATOM 1461 HG22 VAL A 95 23.465 42.015 62.360 1.00 0.00 H -ATOM 1462 HG23 VAL A 95 23.329 41.906 64.112 1.00 0.00 H -ATOM 1463 N LEU A 96 24.963 37.373 61.957 1.00 19.90 N -ATOM 1464 CA LEU A 96 25.531 36.033 61.834 1.00 20.48 C -ATOM 1465 C LEU A 96 26.676 36.065 60.802 1.00 21.96 C -ATOM 1466 O LEU A 96 26.653 36.922 59.919 1.00 19.28 O -ATOM 1467 CB LEU A 96 24.412 35.089 61.327 1.00 19.00 C -ATOM 1468 CG LEU A 96 23.222 34.930 62.299 1.00 20.17 C -ATOM 1469 CD1 LEU A 96 22.028 34.231 61.623 1.00 20.94 C -ATOM 1470 CD2 LEU A 96 23.630 34.244 63.617 1.00 22.35 C -ATOM 1471 H LEU A 96 24.581 37.748 61.096 1.00 0.00 H -ATOM 1472 HA LEU A 96 25.889 35.703 62.807 1.00 0.00 H -ATOM 1473 HB3 LEU A 96 24.822 34.102 61.111 1.00 0.00 H -ATOM 1474 HB2 LEU A 96 24.044 35.470 60.373 1.00 0.00 H -ATOM 1475 HG LEU A 96 22.863 35.928 62.543 1.00 0.00 H -ATOM 1476 HD11 LEU A 96 21.085 34.669 61.952 1.00 0.00 H -ATOM 1477 HD12 LEU A 96 22.061 34.326 60.538 1.00 0.00 H -ATOM 1478 HD13 LEU A 96 21.996 33.167 61.852 1.00 0.00 H -ATOM 1479 HD21 LEU A 96 22.874 33.547 63.975 1.00 0.00 H -ATOM 1480 HD22 LEU A 96 24.559 33.685 63.508 1.00 0.00 H -ATOM 1481 HD23 LEU A 96 23.783 34.983 64.403 1.00 0.00 H -ATOM 1482 N PRO A 97 27.640 35.118 60.884 1.00 23.95 N -ATOM 1483 CA PRO A 97 28.658 34.907 59.832 1.00 22.17 C -ATOM 1484 C PRO A 97 28.067 34.721 58.427 1.00 21.47 C -ATOM 1485 O PRO A 97 27.040 34.055 58.289 1.00 17.79 O -ATOM 1486 CB PRO A 97 29.391 33.630 60.276 1.00 23.18 C -ATOM 1487 CG PRO A 97 29.194 33.581 61.776 1.00 23.37 C -ATOM 1488 CD PRO A 97 27.803 34.157 61.970 1.00 24.24 C -ATOM 1489 HA PRO A 97 29.338 35.760 59.859 1.00 0.00 H -ATOM 1490 HB3 PRO A 97 30.445 33.634 59.998 1.00 0.00 H -ATOM 1491 HB2 PRO A 97 28.940 32.741 59.830 1.00 0.00 H -ATOM 1492 HG3 PRO A 97 29.928 34.229 62.258 1.00 0.00 H -ATOM 1493 HG2 PRO A 97 29.294 32.584 62.195 1.00 0.00 H -ATOM 1494 HD2 PRO A 97 27.041 33.383 61.879 1.00 0.00 H -ATOM 1495 HD3 PRO A 97 27.732 34.606 62.960 1.00 0.00 H -ATOM 1496 N TYR A 98 28.728 35.312 57.421 1.00 21.85 N -ATOM 1497 CA TYR A 98 28.388 35.104 56.017 1.00 20.64 C -ATOM 1498 C TYR A 98 28.781 33.677 55.596 1.00 20.92 C -ATOM 1499 O TYR A 98 29.888 33.234 55.902 1.00 18.50 O -ATOM 1500 CB TYR A 98 29.072 36.170 55.141 1.00 20.80 C -ATOM 1501 CG TYR A 98 28.492 36.276 53.741 1.00 23.98 C -ATOM 1502 CD1 TYR A 98 27.312 37.021 53.533 1.00 25.28 C -ATOM 1503 CD2 TYR A 98 29.112 35.632 52.650 1.00 24.04 C -ATOM 1504 CE1 TYR A 98 26.761 37.132 52.243 1.00 25.37 C -ATOM 1505 CE2 TYR A 98 28.559 35.741 51.358 1.00 21.10 C -ATOM 1506 CZ TYR A 98 27.384 36.492 51.155 1.00 23.05 C -ATOM 1507 OH TYR A 98 26.839 36.596 49.908 1.00 28.51 O -ATOM 1508 H TYR A 98 29.578 35.829 57.611 1.00 0.00 H -ATOM 1509 HA TYR A 98 27.308 35.225 55.917 1.00 0.00 H -ATOM 1510 HB3 TYR A 98 30.149 36.004 55.093 1.00 0.00 H -ATOM 1511 HB2 TYR A 98 28.948 37.150 55.604 1.00 0.00 H -ATOM 1512 HD1 TYR A 98 26.823 37.509 54.363 1.00 0.00 H -ATOM 1513 HD2 TYR A 98 30.010 35.050 52.800 1.00 0.00 H -ATOM 1514 HE1 TYR A 98 25.860 37.707 52.091 1.00 0.00 H -ATOM 1515 HE2 TYR A 98 29.040 35.247 50.528 1.00 0.00 H -ATOM 1516 HH TYR A 98 27.366 36.170 49.228 1.00 0.00 H -ATOM 1517 N MET A 99 27.846 32.993 54.929 1.00 21.64 N -ATOM 1518 CA MET A 99 27.934 31.592 54.540 1.00 22.24 C -ATOM 1519 C MET A 99 27.763 31.518 53.020 1.00 22.83 C -ATOM 1520 O MET A 99 26.644 31.316 52.550 1.00 22.55 O -ATOM 1521 CB MET A 99 26.834 30.806 55.291 1.00 25.15 C -ATOM 1522 CG MET A 99 26.973 30.796 56.827 1.00 27.18 C -ATOM 1523 SD MET A 99 28.575 30.261 57.487 1.00 26.94 S -ATOM 1524 CE MET A 99 28.504 28.529 56.996 1.00 30.63 C -ATOM 1525 H MET A 99 26.962 33.444 54.726 1.00 0.00 H -ATOM 1526 HA MET A 99 28.908 31.170 54.787 1.00 0.00 H -ATOM 1527 HB3 MET A 99 26.791 29.787 54.909 1.00 0.00 H -ATOM 1528 HB2 MET A 99 25.863 31.241 55.056 1.00 0.00 H -ATOM 1529 HG3 MET A 99 26.198 30.163 57.259 1.00 0.00 H -ATOM 1530 HG2 MET A 99 26.783 31.794 57.212 1.00 0.00 H -ATOM 1531 HE1 MET A 99 29.495 28.080 57.023 1.00 0.00 H -ATOM 1532 HE2 MET A 99 27.836 27.978 57.651 1.00 0.00 H -ATOM 1533 HE3 MET A 99 28.117 28.441 55.990 1.00 0.00 H -ATOM 1534 N LYS A 100 28.876 31.733 52.292 1.00 23.90 N -ATOM 1535 CA LYS A 100 28.953 31.919 50.837 1.00 24.06 C -ATOM 1536 C LYS A 100 28.172 30.891 49.995 1.00 21.26 C -ATOM 1537 O LYS A 100 27.515 31.286 49.033 1.00 18.43 O -ATOM 1538 CB LYS A 100 30.443 31.952 50.411 1.00 25.78 C -ATOM 1539 CG LYS A 100 30.686 32.297 48.925 1.00 29.32 C -ATOM 1540 CD LYS A 100 32.080 31.903 48.422 1.00 31.23 C -ATOM 1541 CE LYS A 100 32.210 32.110 46.905 1.00 34.99 C -ATOM 1542 NZ LYS A 100 33.461 31.539 46.383 1.00 34.82 N -ATOM 1543 H LYS A 100 29.747 31.886 52.785 1.00 0.00 H -ATOM 1544 HA LYS A 100 28.518 32.897 50.631 1.00 0.00 H -ATOM 1545 HB3 LYS A 100 30.885 30.979 50.635 1.00 0.00 H -ATOM 1546 HB2 LYS A 100 30.987 32.674 51.021 1.00 0.00 H -ATOM 1547 HG3 LYS A 100 30.532 33.367 48.778 1.00 0.00 H -ATOM 1548 HG2 LYS A 100 29.960 31.805 48.281 1.00 0.00 H -ATOM 1549 HD3 LYS A 100 32.273 30.859 48.669 1.00 0.00 H -ATOM 1550 HD2 LYS A 100 32.838 32.489 48.944 1.00 0.00 H -ATOM 1551 HE3 LYS A 100 32.166 33.171 46.660 1.00 0.00 H -ATOM 1552 HE2 LYS A 100 31.382 31.623 46.387 1.00 0.00 H -ATOM 1553 HZ1 LYS A 100 33.499 30.549 46.591 1.00 0.00 H -ATOM 1554 HZ2 LYS A 100 33.505 31.673 45.383 1.00 0.00 H -ATOM 1555 HZ3 LYS A 100 34.251 31.991 46.819 1.00 0.00 H -ATOM 1556 N HID A 101 28.270 29.605 50.364 1.00 22.47 N -ATOM 1557 CA HID A 101 27.732 28.484 49.594 1.00 22.61 C -ATOM 1558 C HID A 101 26.321 28.036 50.009 1.00 24.39 C -ATOM 1559 O HID A 101 25.881 26.990 49.535 1.00 22.52 O -ATOM 1560 CB HID A 101 28.763 27.340 49.602 1.00 23.50 C -ATOM 1561 CG HID A 101 29.968 27.654 48.757 1.00 26.10 C -ATOM 1562 CD2 HID A 101 30.096 27.894 47.406 1.00 25.01 C -ATOM 1563 ND1 HID A 101 31.241 27.769 49.279 1.00 30.19 N -ATOM 1564 CE1 HID A 101 32.053 28.077 48.267 1.00 28.17 C -ATOM 1565 NE2 HID A 101 31.429 28.177 47.100 1.00 29.12 N -ATOM 1566 H HID A 101 28.789 29.363 51.198 1.00 0.00 H -ATOM 1567 HA HID A 101 27.612 28.790 48.553 1.00 0.00 H -ATOM 1568 HB3 HID A 101 28.339 26.410 49.225 1.00 0.00 H -ATOM 1569 HB2 HID A 101 29.092 27.137 50.620 1.00 0.00 H -ATOM 1570 HD2 HID A 101 29.335 27.899 46.640 1.00 0.00 H -ATOM 1571 HD1 HID A 101 31.507 27.651 50.250 1.00 0.00 H -ATOM 1572 HE1 HID A 101 33.114 28.215 48.393 1.00 0.00 H -ATOM 1573 N GLY A 102 25.616 28.839 50.830 1.00 21.82 N -ATOM 1574 CA GLY A 102 24.222 28.613 51.224 1.00 20.90 C -ATOM 1575 C GLY A 102 24.063 27.341 52.066 1.00 20.27 C -ATOM 1576 O GLY A 102 25.011 26.907 52.721 1.00 18.03 O -ATOM 1577 H GLY A 102 26.058 29.674 51.191 1.00 0.00 H -ATOM 1578 HA3 GLY A 102 23.593 28.548 50.336 1.00 0.00 H -ATOM 1579 HA2 GLY A 102 23.877 29.471 51.801 1.00 0.00 H -ATOM 1580 N ASP A 103 22.849 26.765 52.065 1.00 21.58 N -ATOM 1581 CA ASP A 103 22.518 25.551 52.817 1.00 20.56 C -ATOM 1582 C ASP A 103 23.110 24.291 52.156 1.00 23.01 C -ATOM 1583 O ASP A 103 23.324 24.269 50.943 1.00 20.13 O -ATOM 1584 CB ASP A 103 21.002 25.348 53.051 1.00 20.76 C -ATOM 1585 CG ASP A 103 20.176 25.257 51.771 1.00 22.91 C -ATOM 1586 OD1 ASP A 103 20.204 26.239 50.998 1.00 22.51 O -ATOM 1587 OD2 ASP A 103 19.523 24.206 51.592 1.00 27.24 O -ATOM 1588 H ASP A 103 22.097 27.146 51.505 1.00 0.00 H -ATOM 1589 HA ASP A 103 22.973 25.673 53.793 1.00 0.00 H -ATOM 1590 HB3 ASP A 103 20.597 26.155 53.662 1.00 0.00 H -ATOM 1591 HB2 ASP A 103 20.835 24.447 53.643 1.00 0.00 H -ATOM 1592 N LEU A 104 23.312 23.250 52.978 1.00 21.79 N -ATOM 1593 CA LEU A 104 23.833 21.944 52.586 1.00 22.41 C -ATOM 1594 C LEU A 104 22.920 21.179 51.613 1.00 24.84 C -ATOM 1595 O LEU A 104 23.466 20.525 50.727 1.00 23.31 O -ATOM 1596 CB LEU A 104 24.209 21.139 53.858 1.00 23.29 C -ATOM 1597 CG LEU A 104 24.713 19.687 53.670 1.00 22.54 C -ATOM 1598 CD1 LEU A 104 26.028 19.617 52.872 1.00 23.96 C -ATOM 1599 CD2 LEU A 104 24.841 18.953 55.022 1.00 20.56 C -ATOM 1600 H LEU A 104 23.100 23.363 53.962 1.00 0.00 H -ATOM 1601 HA LEU A 104 24.749 22.146 52.034 1.00 0.00 H -ATOM 1602 HB3 LEU A 104 23.339 21.098 54.506 1.00 0.00 H -ATOM 1603 HB2 LEU A 104 24.954 21.698 54.424 1.00 0.00 H -ATOM 1604 HG LEU A 104 23.962 19.139 53.101 1.00 0.00 H -ATOM 1605 HD11 LEU A 104 26.216 18.600 52.531 1.00 0.00 H -ATOM 1606 HD12 LEU A 104 26.007 20.245 51.983 1.00 0.00 H -ATOM 1607 HD13 LEU A 104 26.880 19.929 53.477 1.00 0.00 H -ATOM 1608 HD21 LEU A 104 25.835 18.530 55.167 1.00 0.00 H -ATOM 1609 HD22 LEU A 104 24.653 19.609 55.870 1.00 0.00 H -ATOM 1610 HD23 LEU A 104 24.129 18.130 55.087 1.00 0.00 H -ATOM 1611 N ARG A 105 21.582 21.284 51.751 1.00 20.88 N -ATOM 1612 CA ARG A 105 20.642 20.595 50.860 1.00 21.85 C -ATOM 1613 C ARG A 105 20.684 21.141 49.420 1.00 22.99 C -ATOM 1614 O ARG A 105 20.821 20.341 48.498 1.00 20.00 O -ATOM 1615 CB ARG A 105 19.204 20.576 51.419 1.00 22.39 C -ATOM 1616 CG ARG A 105 18.281 19.614 50.643 1.00 25.34 C -ATOM 1617 CD ARG A 105 16.787 19.884 50.815 1.00 23.87 C -ATOM 1618 NE ARG A 105 16.001 18.880 50.086 1.00 27.30 N -ATOM 1619 CZ ARG A 105 14.830 19.065 49.456 1.00 26.85 C -ATOM 1620 NH1 ARG A 105 14.210 20.253 49.450 1.00 25.93 N -ATOM 1621 NH2 ARG A 105 14.269 18.032 48.817 1.00 26.33 N -ATOM 1622 H ARG A 105 21.188 21.849 52.492 1.00 0.00 H -ATOM 1623 HA ARG A 105 20.964 19.552 50.819 1.00 0.00 H -ATOM 1624 HB3 ARG A 105 18.797 21.586 51.401 1.00 0.00 H -ATOM 1625 HB2 ARG A 105 19.205 20.269 52.460 1.00 0.00 H -ATOM 1626 HG3 ARG A 105 18.540 18.565 50.793 1.00 0.00 H -ATOM 1627 HG2 ARG A 105 18.451 19.798 49.586 1.00 0.00 H -ATOM 1628 HD3 ARG A 105 16.595 20.815 50.286 1.00 0.00 H -ATOM 1629 HD2 ARG A 105 16.480 20.038 51.849 1.00 0.00 H -ATOM 1630 HE ARG A 105 16.348 17.930 50.153 1.00 0.00 H -ATOM 1631 HH12 ARG A 105 13.317 20.368 48.990 1.00 0.00 H -ATOM 1632 HH11 ARG A 105 14.599 21.030 49.968 1.00 0.00 H -ATOM 1633 HH22 ARG A 105 13.374 18.140 48.359 1.00 0.00 H -ATOM 1634 HH21 ARG A 105 14.759 17.148 48.764 1.00 0.00 H -ATOM 1635 N ASN A 106 20.591 22.471 49.239 1.00 21.27 N -ATOM 1636 CA ASN A 106 20.710 23.101 47.915 1.00 20.86 C -ATOM 1637 C ASN A 106 22.121 22.966 47.317 1.00 21.27 C -ATOM 1638 O ASN A 106 22.226 22.920 46.091 1.00 20.08 O -ATOM 1639 CB ASN A 106 20.282 24.584 47.975 1.00 23.20 C -ATOM 1640 CG ASN A 106 18.767 24.800 48.076 1.00 26.33 C -ATOM 1641 ND2 ASN A 106 18.340 25.762 48.894 1.00 23.25 N -ATOM 1642 OD1 ASN A 106 17.986 24.133 47.402 1.00 29.02 O -ATOM 1643 H ASN A 106 20.454 23.087 50.032 1.00 0.00 H -ATOM 1644 HA ASN A 106 20.009 22.562 47.276 1.00 0.00 H -ATOM 1645 HB3 ASN A 106 20.580 25.086 47.053 1.00 0.00 H -ATOM 1646 HB2 ASN A 106 20.809 25.097 48.777 1.00 0.00 H -ATOM 1647 HD22 ASN A 106 17.357 25.977 48.975 1.00 0.00 H -ATOM 1648 HD21 ASN A 106 19.000 26.236 49.503 1.00 0.00 H -ATOM 1649 N PHE A 107 23.162 22.862 48.165 1.00 19.74 N -ATOM 1650 CA PHE A 107 24.541 22.643 47.730 1.00 20.59 C -ATOM 1651 C PHE A 107 24.716 21.291 47.020 1.00 23.10 C -ATOM 1652 O PHE A 107 25.255 21.276 45.917 1.00 20.98 O -ATOM 1653 CB PHE A 107 25.528 22.828 48.905 1.00 22.93 C -ATOM 1654 CG PHE A 107 26.996 22.735 48.520 1.00 19.93 C -ATOM 1655 CD1 PHE A 107 27.639 23.865 47.974 1.00 23.30 C -ATOM 1656 CD2 PHE A 107 27.670 21.493 48.513 1.00 19.06 C -ATOM 1657 CE1 PHE A 107 28.938 23.763 47.495 1.00 27.19 C -ATOM 1658 CE2 PHE A 107 28.964 21.410 48.016 1.00 27.41 C -ATOM 1659 CZ PHE A 107 29.597 22.541 47.516 1.00 27.29 C -ATOM 1660 H PHE A 107 23.005 22.917 49.163 1.00 0.00 H -ATOM 1661 HA PHE A 107 24.765 23.424 47.000 1.00 0.00 H -ATOM 1662 HB3 PHE A 107 25.325 22.107 49.695 1.00 0.00 H -ATOM 1663 HB2 PHE A 107 25.375 23.813 49.347 1.00 0.00 H -ATOM 1664 HD1 PHE A 107 27.120 24.810 47.918 1.00 0.00 H -ATOM 1665 HD2 PHE A 107 27.177 20.603 48.877 1.00 0.00 H -ATOM 1666 HE1 PHE A 107 29.424 24.635 47.085 1.00 0.00 H -ATOM 1667 HE2 PHE A 107 29.475 20.458 48.001 1.00 0.00 H -ATOM 1668 HZ PHE A 107 30.601 22.464 47.125 1.00 0.00 H -ATOM 1669 N ILE A 108 24.227 20.201 47.640 1.00 23.13 N -ATOM 1670 CA ILE A 108 24.309 18.839 47.102 1.00 22.61 C -ATOM 1671 C ILE A 108 23.300 18.549 45.968 1.00 22.48 C -ATOM 1672 O ILE A 108 23.568 17.658 45.165 1.00 18.83 O -ATOM 1673 CB ILE A 108 24.161 17.759 48.214 1.00 25.99 C -ATOM 1674 CG1 ILE A 108 22.777 17.757 48.910 1.00 16.88 C -ATOM 1675 CG2 ILE A 108 25.325 17.880 49.221 1.00 19.20 C -ATOM 1676 CD1 ILE A 108 22.640 16.773 50.075 1.00 20.24 C -ATOM 1677 H ILE A 108 23.789 20.298 48.547 1.00 0.00 H -ATOM 1678 HA ILE A 108 25.303 18.717 46.668 1.00 0.00 H -ATOM 1679 HB ILE A 108 24.271 16.783 47.738 1.00 0.00 H -ATOM 1680 HG13 ILE A 108 21.982 17.564 48.191 1.00 0.00 H -ATOM 1681 HG12 ILE A 108 22.581 18.748 49.297 1.00 0.00 H -ATOM 1682 HG21 ILE A 108 25.338 17.051 49.928 1.00 0.00 H -ATOM 1683 HG22 ILE A 108 26.287 17.874 48.709 1.00 0.00 H -ATOM 1684 HG23 ILE A 108 25.269 18.801 49.800 1.00 0.00 H -ATOM 1685 HD11 ILE A 108 21.593 16.588 50.313 1.00 0.00 H -ATOM 1686 HD12 ILE A 108 23.101 15.817 49.834 1.00 0.00 H -ATOM 1687 HD13 ILE A 108 23.113 17.163 50.976 1.00 0.00 H -ATOM 1688 N ARG A 109 22.196 19.315 45.885 1.00 21.00 N -ATOM 1689 CA ARG A 109 21.202 19.233 44.807 1.00 22.26 C -ATOM 1690 C ARG A 109 21.651 19.894 43.491 1.00 21.23 C -ATOM 1691 O ARG A 109 21.060 19.581 42.457 1.00 18.85 O -ATOM 1692 CB ARG A 109 19.882 19.869 45.282 1.00 20.85 C -ATOM 1693 CG ARG A 109 19.086 18.965 46.234 1.00 24.42 C -ATOM 1694 CD ARG A 109 17.838 19.645 46.813 1.00 24.75 C -ATOM 1695 NE ARG A 109 16.850 19.953 45.773 1.00 27.77 N -ATOM 1696 CZ ARG A 109 16.001 19.081 45.205 1.00 31.88 C -ATOM 1697 NH1 ARG A 109 15.930 17.806 45.608 1.00 35.96 N -ATOM 1698 NH2 ARG A 109 15.210 19.497 44.210 1.00 29.95 N -ATOM 1699 H ARG A 109 22.028 20.019 46.592 1.00 0.00 H -ATOM 1700 HA ARG A 109 21.018 18.178 44.594 1.00 0.00 H -ATOM 1701 HB3 ARG A 109 19.241 20.093 44.427 1.00 0.00 H -ATOM 1702 HB2 ARG A 109 20.094 20.829 45.752 1.00 0.00 H -ATOM 1703 HG3 ARG A 109 19.707 18.578 47.039 1.00 0.00 H -ATOM 1704 HG2 ARG A 109 18.778 18.092 45.657 1.00 0.00 H -ATOM 1705 HD3 ARG A 109 18.137 20.618 47.206 1.00 0.00 H -ATOM 1706 HD2 ARG A 109 17.411 19.095 47.650 1.00 0.00 H -ATOM 1707 HE ARG A 109 16.905 20.893 45.394 1.00 0.00 H -ATOM 1708 HH12 ARG A 109 15.304 17.151 45.150 1.00 0.00 H -ATOM 1709 HH11 ARG A 109 16.499 17.481 46.380 1.00 0.00 H -ATOM 1710 HH22 ARG A 109 14.566 18.856 43.767 1.00 0.00 H -ATOM 1711 HH21 ARG A 109 15.253 20.455 43.890 1.00 0.00 H -ATOM 1712 N ASN A 110 22.656 20.788 43.537 1.00 18.60 N -ATOM 1713 CA ASN A 110 23.193 21.490 42.369 1.00 20.15 C -ATOM 1714 C ASN A 110 24.009 20.520 41.494 1.00 17.58 C -ATOM 1715 O ASN A 110 25.148 20.212 41.837 1.00 19.25 O -ATOM 1716 CB ASN A 110 24.008 22.713 42.863 1.00 18.08 C -ATOM 1717 CG ASN A 110 24.630 23.589 41.765 1.00 21.80 C -ATOM 1718 ND2 ASN A 110 23.987 23.706 40.599 1.00 17.56 N -ATOM 1719 OD1 ASN A 110 25.687 24.176 41.982 1.00 33.46 O -ATOM 1720 H ASN A 110 23.094 20.997 44.424 1.00 0.00 H -ATOM 1721 HA ASN A 110 22.338 21.859 41.799 1.00 0.00 H -ATOM 1722 HB3 ASN A 110 24.808 22.383 43.527 1.00 0.00 H -ATOM 1723 HB2 ASN A 110 23.367 23.358 43.465 1.00 0.00 H -ATOM 1724 HD22 ASN A 110 24.373 24.285 39.866 1.00 0.00 H -ATOM 1725 HD21 ASN A 110 23.104 23.241 40.442 1.00 0.00 H -ATOM 1726 N GLU A 111 23.401 20.059 40.388 1.00 19.06 N -ATOM 1727 CA GLU A 111 23.953 19.038 39.490 1.00 20.44 C -ATOM 1728 C GLU A 111 25.141 19.512 38.626 1.00 19.48 C -ATOM 1729 O GLU A 111 25.834 18.660 38.072 1.00 16.45 O -ATOM 1730 CB GLU A 111 22.807 18.438 38.650 1.00 20.32 C -ATOM 1731 CG GLU A 111 22.308 19.314 37.478 1.00 24.81 C -ATOM 1732 CD GLU A 111 21.082 18.745 36.756 1.00 24.06 C -ATOM 1733 OE1 GLU A 111 20.634 19.423 35.808 1.00 28.79 O -ATOM 1734 OE2 GLU A 111 20.599 17.664 37.162 1.00 26.65 O -ATOM 1735 H GLU A 111 22.460 20.366 40.175 1.00 0.00 H -ATOM 1736 HA GLU A 111 24.333 18.238 40.127 1.00 0.00 H -ATOM 1737 HB3 GLU A 111 21.975 18.208 39.317 1.00 0.00 H -ATOM 1738 HB2 GLU A 111 23.134 17.475 38.255 1.00 0.00 H -ATOM 1739 HG3 GLU A 111 23.096 19.436 36.734 1.00 0.00 H -ATOM 1740 HG2 GLU A 111 22.063 20.315 37.832 1.00 0.00 H -ATOM 1741 N THR A 112 25.380 20.835 38.553 1.00 16.02 N -ATOM 1742 CA THR A 112 26.564 21.448 37.935 1.00 17.91 C -ATOM 1743 C THR A 112 27.878 21.056 38.648 1.00 15.24 C -ATOM 1744 O THR A 112 28.915 20.957 37.993 1.00 16.94 O -ATOM 1745 CB THR A 112 26.449 22.997 37.955 1.00 17.95 C -ATOM 1746 CG2 THR A 112 27.640 23.775 37.363 1.00 23.72 C -ATOM 1747 OG1 THR A 112 25.290 23.378 37.240 1.00 26.54 O -ATOM 1748 H THR A 112 24.745 21.475 39.007 1.00 0.00 H -ATOM 1749 HA THR A 112 26.623 21.103 36.901 1.00 0.00 H -ATOM 1750 HB THR A 112 26.310 23.331 38.984 1.00 0.00 H -ATOM 1751 HG21 THR A 112 27.414 24.841 37.301 1.00 0.00 H -ATOM 1752 HG22 THR A 112 28.536 23.681 37.974 1.00 0.00 H -ATOM 1753 HG23 THR A 112 27.880 23.429 36.357 1.00 0.00 H -ATOM 1754 HG1 THR A 112 25.424 23.183 36.309 1.00 0.00 H -ATOM 1755 N HID A 113 27.786 20.798 39.961 1.00 15.67 N -ATOM 1756 CA HID A 113 28.837 20.217 40.785 1.00 17.44 C -ATOM 1757 C HID A 113 28.506 18.737 41.040 1.00 19.13 C -ATOM 1758 O HID A 113 27.332 18.387 41.162 1.00 20.21 O -ATOM 1759 CB HID A 113 28.908 21.035 42.092 1.00 20.75 C -ATOM 1760 CG HID A 113 29.963 20.596 43.076 1.00 19.59 C -ATOM 1761 CD2 HID A 113 29.872 20.204 44.393 1.00 26.16 C -ATOM 1762 ND1 HID A 113 31.307 20.512 42.754 1.00 23.66 N -ATOM 1763 CE1 HID A 113 31.946 20.079 43.843 1.00 25.28 C -ATOM 1764 NE2 HID A 113 31.138 19.869 44.875 1.00 22.74 N -ATOM 1765 H HID A 113 26.885 20.881 40.411 1.00 0.00 H -ATOM 1766 HA HID A 113 29.800 20.277 40.275 1.00 0.00 H -ATOM 1767 HB3 HID A 113 27.942 21.019 42.598 1.00 0.00 H -ATOM 1768 HB2 HID A 113 29.101 22.082 41.856 1.00 0.00 H -ATOM 1769 HD2 HID A 113 28.999 20.141 45.025 1.00 0.00 H -ATOM 1770 HD1 HID A 113 31.729 20.750 41.867 1.00 0.00 H -ATOM 1771 HE1 HID A 113 33.014 19.917 43.884 1.00 0.00 H -ATOM 1772 N ASN A 114 29.547 17.899 41.143 1.00 17.45 N -ATOM 1773 CA ASN A 114 29.418 16.495 41.525 1.00 17.11 C -ATOM 1774 C ASN A 114 30.320 16.276 42.755 1.00 17.00 C -ATOM 1775 O ASN A 114 31.522 16.070 42.582 1.00 14.46 O -ATOM 1776 CB ASN A 114 29.813 15.569 40.341 1.00 17.09 C -ATOM 1777 CG ASN A 114 29.163 14.174 40.386 1.00 19.60 C -ATOM 1778 ND2 ASN A 114 29.223 13.476 41.524 1.00 12.51 N -ATOM 1779 OD1 ASN A 114 28.613 13.718 39.388 1.00 23.98 O -ATOM 1780 H ASN A 114 30.489 18.250 41.044 1.00 0.00 H -ATOM 1781 HA ASN A 114 28.403 16.224 41.813 1.00 0.00 H -ATOM 1782 HB3 ASN A 114 30.891 15.484 40.205 1.00 0.00 H -ATOM 1783 HB2 ASN A 114 29.446 16.027 39.421 1.00 0.00 H -ATOM 1784 HD22 ASN A 114 28.801 12.559 41.572 1.00 0.00 H -ATOM 1785 HD21 ASN A 114 29.688 13.840 42.344 1.00 0.00 H -ATOM 1786 N PRO A 115 29.733 16.291 43.976 1.00 17.70 N -ATOM 1787 CA PRO A 115 30.397 15.761 45.177 1.00 19.10 C -ATOM 1788 C PRO A 115 30.703 14.264 45.018 1.00 20.47 C -ATOM 1789 O PRO A 115 29.831 13.518 44.567 1.00 22.12 O -ATOM 1790 CB PRO A 115 29.371 15.991 46.309 1.00 19.01 C -ATOM 1791 CG PRO A 115 28.389 17.014 45.772 1.00 21.35 C -ATOM 1792 CD PRO A 115 28.369 16.709 44.283 1.00 18.48 C -ATOM 1793 HA PRO A 115 31.302 16.342 45.359 1.00 0.00 H -ATOM 1794 HB3 PRO A 115 29.836 16.321 47.239 1.00 0.00 H -ATOM 1795 HB2 PRO A 115 28.822 15.076 46.533 1.00 0.00 H -ATOM 1796 HG3 PRO A 115 28.789 18.014 45.937 1.00 0.00 H -ATOM 1797 HG2 PRO A 115 27.405 16.966 46.239 1.00 0.00 H -ATOM 1798 HD2 PRO A 115 27.687 15.885 44.070 1.00 0.00 H -ATOM 1799 HD3 PRO A 115 28.061 17.576 43.706 1.00 0.00 H -ATOM 1800 N THR A 116 31.915 13.850 45.411 1.00 18.88 N -ATOM 1801 CA THR A 116 32.234 12.432 45.590 1.00 19.65 C -ATOM 1802 C THR A 116 31.476 11.861 46.812 1.00 19.74 C -ATOM 1803 O THR A 116 31.001 12.626 47.655 1.00 19.66 O -ATOM 1804 CB THR A 116 33.763 12.200 45.774 1.00 18.97 C -ATOM 1805 CG2 THR A 116 34.629 12.866 44.695 1.00 20.59 C -ATOM 1806 OG1 THR A 116 34.254 12.554 47.051 1.00 17.94 O -ATOM 1807 H THR A 116 32.586 14.517 45.772 1.00 0.00 H -ATOM 1808 HA THR A 116 31.909 11.889 44.701 1.00 0.00 H -ATOM 1809 HB THR A 116 33.940 11.130 45.686 1.00 0.00 H -ATOM 1810 HG21 THR A 116 35.679 12.596 44.816 1.00 0.00 H -ATOM 1811 HG22 THR A 116 34.321 12.553 43.698 1.00 0.00 H -ATOM 1812 HG23 THR A 116 34.565 13.954 44.739 1.00 0.00 H -ATOM 1813 HG1 THR A 116 34.405 13.505 47.080 1.00 0.00 H -ATOM 1814 N VAL A 117 31.386 10.524 46.901 1.00 21.44 N -ATOM 1815 CA VAL A 117 30.829 9.827 48.067 1.00 22.10 C -ATOM 1816 C VAL A 117 31.603 10.145 49.367 1.00 21.72 C -ATOM 1817 O VAL A 117 30.967 10.292 50.410 1.00 19.22 O -ATOM 1818 CB VAL A 117 30.753 8.289 47.830 1.00 23.88 C -ATOM 1819 CG1 VAL A 117 30.499 7.429 49.087 1.00 25.33 C -ATOM 1820 CG2 VAL A 117 29.690 7.957 46.767 1.00 28.39 C -ATOM 1821 H VAL A 117 31.773 9.942 46.170 1.00 0.00 H -ATOM 1822 HA VAL A 117 29.810 10.197 48.207 1.00 0.00 H -ATOM 1823 HB VAL A 117 31.713 7.964 47.424 1.00 0.00 H -ATOM 1824 HG11 VAL A 117 30.319 6.387 48.823 1.00 0.00 H -ATOM 1825 HG12 VAL A 117 31.354 7.439 49.763 1.00 0.00 H -ATOM 1826 HG13 VAL A 117 29.633 7.777 49.642 1.00 0.00 H -ATOM 1827 HG21 VAL A 117 29.651 6.886 46.567 1.00 0.00 H -ATOM 1828 HG22 VAL A 117 28.698 8.267 47.096 1.00 0.00 H -ATOM 1829 HG23 VAL A 117 29.897 8.457 45.821 1.00 0.00 H -ATOM 1830 N LYS A 118 32.933 10.338 49.265 1.00 22.38 N -ATOM 1831 CA LYS A 118 33.788 10.827 50.348 1.00 23.63 C -ATOM 1832 C LYS A 118 33.396 12.240 50.822 1.00 21.72 C -ATOM 1833 O LYS A 118 33.354 12.454 52.030 1.00 20.05 O -ATOM 1834 CB LYS A 118 35.270 10.786 49.918 1.00 23.98 C -ATOM 1835 CG LYS A 118 36.258 10.946 51.089 1.00 27.59 C -ATOM 1836 CD LYS A 118 37.722 10.951 50.627 1.00 28.54 C -ATOM 1837 CE LYS A 118 38.749 10.979 51.767 1.00 32.51 C -ATOM 1838 NZ LYS A 118 38.816 9.697 52.485 1.00 32.48 N -ATOM 1839 H LYS A 118 33.383 10.207 48.369 1.00 0.00 H -ATOM 1840 HA LYS A 118 33.659 10.145 51.191 1.00 0.00 H -ATOM 1841 HB3 LYS A 118 35.464 11.552 49.167 1.00 0.00 H -ATOM 1842 HB2 LYS A 118 35.478 9.841 49.423 1.00 0.00 H -ATOM 1843 HG3 LYS A 118 36.092 10.153 51.817 1.00 0.00 H -ATOM 1844 HG2 LYS A 118 36.065 11.883 51.607 1.00 0.00 H -ATOM 1845 HD3 LYS A 118 37.881 11.834 50.009 1.00 0.00 H -ATOM 1846 HD2 LYS A 118 37.907 10.093 49.982 1.00 0.00 H -ATOM 1847 HE3 LYS A 118 38.528 11.783 52.468 1.00 0.00 H -ATOM 1848 HE2 LYS A 118 39.739 11.178 51.357 1.00 0.00 H -ATOM 1849 HZ1 LYS A 118 37.922 9.489 52.911 1.00 0.00 H -ATOM 1850 HZ2 LYS A 118 39.047 8.956 51.833 1.00 0.00 H -ATOM 1851 HZ3 LYS A 118 39.525 9.750 53.207 1.00 0.00 H -ATOM 1852 N ASP A 119 33.088 13.158 49.884 1.00 21.53 N -ATOM 1853 CA ASP A 119 32.622 14.524 50.175 1.00 22.01 C -ATOM 1854 C ASP A 119 31.294 14.551 50.943 1.00 22.19 C -ATOM 1855 O ASP A 119 31.190 15.307 51.906 1.00 25.26 O -ATOM 1856 CB ASP A 119 32.489 15.455 48.942 1.00 23.84 C -ATOM 1857 CG ASP A 119 33.706 15.553 48.021 1.00 26.09 C -ATOM 1858 OD1 ASP A 119 34.822 15.205 48.464 1.00 25.44 O -ATOM 1859 OD2 ASP A 119 33.500 16.023 46.880 1.00 28.99 O -ATOM 1860 H ASP A 119 33.159 12.911 48.906 1.00 0.00 H -ATOM 1861 HA ASP A 119 33.375 14.967 50.831 1.00 0.00 H -ATOM 1862 HB3 ASP A 119 32.251 16.464 49.282 1.00 0.00 H -ATOM 1863 HB2 ASP A 119 31.652 15.109 48.335 1.00 0.00 H -ATOM 1864 N LEU A 120 30.323 13.726 50.514 1.00 20.23 N -ATOM 1865 CA LEU A 120 28.991 13.612 51.116 1.00 21.61 C -ATOM 1866 C LEU A 120 29.033 13.056 52.547 1.00 20.29 C -ATOM 1867 O LEU A 120 28.368 13.611 53.421 1.00 18.80 O -ATOM 1868 CB LEU A 120 28.083 12.742 50.221 1.00 22.38 C -ATOM 1869 CG LEU A 120 27.754 13.374 48.852 1.00 21.44 C -ATOM 1870 CD1 LEU A 120 27.120 12.333 47.905 1.00 18.20 C -ATOM 1871 CD2 LEU A 120 26.902 14.657 48.994 1.00 19.82 C -ATOM 1872 H LEU A 120 30.498 13.144 49.706 1.00 0.00 H -ATOM 1873 HA LEU A 120 28.570 14.615 51.180 1.00 0.00 H -ATOM 1874 HB3 LEU A 120 27.147 12.520 50.736 1.00 0.00 H -ATOM 1875 HB2 LEU A 120 28.570 11.777 50.065 1.00 0.00 H -ATOM 1876 HG LEU A 120 28.694 13.670 48.390 1.00 0.00 H -ATOM 1877 HD11 LEU A 120 26.190 12.676 47.456 1.00 0.00 H -ATOM 1878 HD12 LEU A 120 27.802 12.094 47.088 1.00 0.00 H -ATOM 1879 HD13 LEU A 120 26.893 11.398 48.418 1.00 0.00 H -ATOM 1880 HD21 LEU A 120 26.029 14.665 48.344 1.00 0.00 H -ATOM 1881 HD22 LEU A 120 26.532 14.789 50.010 1.00 0.00 H -ATOM 1882 HD23 LEU A 120 27.492 15.540 48.747 1.00 0.00 H -ATOM 1883 N ILE A 121 29.850 12.013 52.770 1.00 21.01 N -ATOM 1884 CA ILE A 121 30.108 11.438 54.093 1.00 21.32 C -ATOM 1885 C ILE A 121 30.936 12.396 54.980 1.00 22.08 C -ATOM 1886 O ILE A 121 30.721 12.422 56.190 1.00 24.64 O -ATOM 1887 CB ILE A 121 30.825 10.056 53.986 1.00 19.04 C -ATOM 1888 CG1 ILE A 121 29.946 9.041 53.218 1.00 21.64 C -ATOM 1889 CG2 ILE A 121 31.219 9.433 55.346 1.00 24.61 C -ATOM 1890 CD1 ILE A 121 30.679 7.764 52.788 1.00 23.90 C -ATOM 1891 H ILE A 121 30.359 11.604 51.998 1.00 0.00 H -ATOM 1892 HA ILE A 121 29.145 11.283 54.585 1.00 0.00 H -ATOM 1893 HB ILE A 121 31.741 10.206 53.412 1.00 0.00 H -ATOM 1894 HG13 ILE A 121 29.503 9.490 52.331 1.00 0.00 H -ATOM 1895 HG12 ILE A 121 29.097 8.768 53.842 1.00 0.00 H -ATOM 1896 HG21 ILE A 121 31.765 8.499 55.214 1.00 0.00 H -ATOM 1897 HG22 ILE A 121 31.862 10.077 55.940 1.00 0.00 H -ATOM 1898 HG23 ILE A 121 30.332 9.213 55.939 1.00 0.00 H -ATOM 1899 HD11 ILE A 121 30.156 7.279 51.964 1.00 0.00 H -ATOM 1900 HD12 ILE A 121 31.697 7.973 52.458 1.00 0.00 H -ATOM 1901 HD13 ILE A 121 30.722 7.042 53.601 1.00 0.00 H -ATOM 1902 N GLY A 122 31.820 13.197 54.359 1.00 19.54 N -ATOM 1903 CA GLY A 122 32.643 14.214 55.009 1.00 20.76 C -ATOM 1904 C GLY A 122 31.811 15.416 55.479 1.00 19.00 C -ATOM 1905 O GLY A 122 32.162 16.018 56.491 1.00 19.62 O -ATOM 1906 H GLY A 122 31.944 13.097 53.359 1.00 0.00 H -ATOM 1907 HA3 GLY A 122 33.389 14.564 54.298 1.00 0.00 H -ATOM 1908 HA2 GLY A 122 33.182 13.776 55.850 1.00 0.00 H -ATOM 1909 N PHE A 123 30.704 15.744 54.788 1.00 22.35 N -ATOM 1910 CA PHE A 123 29.727 16.744 55.225 1.00 19.61 C -ATOM 1911 C PHE A 123 28.922 16.255 56.439 1.00 18.35 C -ATOM 1912 O PHE A 123 28.684 17.045 57.350 1.00 15.82 O -ATOM 1913 CB PHE A 123 28.776 17.120 54.068 1.00 19.84 C -ATOM 1914 CG PHE A 123 29.396 17.763 52.836 1.00 21.01 C -ATOM 1915 CD1 PHE A 123 30.437 18.712 52.943 1.00 19.73 C -ATOM 1916 CD2 PHE A 123 28.814 17.537 51.569 1.00 21.43 C -ATOM 1917 CE1 PHE A 123 30.927 19.341 51.808 1.00 24.83 C -ATOM 1918 CE2 PHE A 123 29.324 18.169 50.443 1.00 24.32 C -ATOM 1919 CZ PHE A 123 30.382 19.061 50.563 1.00 21.77 C -ATOM 1920 H PHE A 123 30.483 15.245 53.937 1.00 0.00 H -ATOM 1921 HA PHE A 123 30.268 17.635 55.548 1.00 0.00 H -ATOM 1922 HB3 PHE A 123 28.003 17.798 54.433 1.00 0.00 H -ATOM 1923 HB2 PHE A 123 28.254 16.221 53.743 1.00 0.00 H -ATOM 1924 HD1 PHE A 123 30.877 18.950 53.898 1.00 0.00 H -ATOM 1925 HD2 PHE A 123 27.977 16.862 51.467 1.00 0.00 H -ATOM 1926 HE1 PHE A 123 31.735 20.053 51.894 1.00 0.00 H -ATOM 1927 HE2 PHE A 123 28.894 17.972 49.472 1.00 0.00 H -ATOM 1928 HZ PHE A 123 30.777 19.551 49.686 1.00 0.00 H -ATOM 1929 N GLY A 124 28.566 14.958 56.450 1.00 20.04 N -ATOM 1930 CA GLY A 124 27.873 14.298 57.557 1.00 18.60 C -ATOM 1931 C GLY A 124 28.782 14.156 58.786 1.00 22.56 C -ATOM 1932 O GLY A 124 28.297 14.262 59.910 1.00 20.63 O -ATOM 1933 H GLY A 124 28.804 14.380 55.655 1.00 0.00 H -ATOM 1934 HA3 GLY A 124 27.570 13.305 57.228 1.00 0.00 H -ATOM 1935 HA2 GLY A 124 26.968 14.847 57.819 1.00 0.00 H -ATOM 1936 N LEU A 125 30.096 13.969 58.576 1.00 18.20 N -ATOM 1937 CA LEU A 125 31.120 13.950 59.618 1.00 18.63 C -ATOM 1938 C LEU A 125 31.261 15.312 60.315 1.00 22.46 C -ATOM 1939 O LEU A 125 31.346 15.351 61.541 1.00 19.74 O -ATOM 1940 CB LEU A 125 32.463 13.486 59.008 1.00 17.16 C -ATOM 1941 CG LEU A 125 33.641 13.391 60.002 1.00 19.54 C -ATOM 1942 CD1 LEU A 125 33.286 12.525 61.226 1.00 22.49 C -ATOM 1943 CD2 LEU A 125 34.918 12.903 59.290 1.00 19.99 C -ATOM 1944 H LEU A 125 30.428 13.851 57.628 1.00 0.00 H -ATOM 1945 HA LEU A 125 30.800 13.221 60.364 1.00 0.00 H -ATOM 1946 HB3 LEU A 125 32.750 14.170 58.211 1.00 0.00 H -ATOM 1947 HB2 LEU A 125 32.322 12.526 58.518 1.00 0.00 H -ATOM 1948 HG LEU A 125 33.866 14.391 60.373 1.00 0.00 H -ATOM 1949 HD11 LEU A 125 34.163 12.084 61.683 1.00 0.00 H -ATOM 1950 HD12 LEU A 125 32.805 13.120 62.003 1.00 0.00 H -ATOM 1951 HD13 LEU A 125 32.609 11.711 60.965 1.00 0.00 H -ATOM 1952 HD21 LEU A 125 35.532 12.265 59.923 1.00 0.00 H -ATOM 1953 HD22 LEU A 125 34.691 12.338 58.386 1.00 0.00 H -ATOM 1954 HD23 LEU A 125 35.542 13.747 58.995 1.00 0.00 H -ATOM 1955 N GLN A 126 31.258 16.397 59.525 1.00 18.68 N -ATOM 1956 CA GLN A 126 31.293 17.770 60.020 1.00 19.04 C -ATOM 1957 C GLN A 126 30.056 18.144 60.848 1.00 20.63 C -ATOM 1958 O GLN A 126 30.217 18.722 61.919 1.00 22.02 O -ATOM 1959 CB GLN A 126 31.510 18.738 58.849 1.00 19.75 C -ATOM 1960 CG GLN A 126 32.944 18.692 58.301 1.00 17.99 C -ATOM 1961 CD GLN A 126 33.106 19.649 57.127 1.00 22.56 C -ATOM 1962 NE2 GLN A 126 33.116 19.131 55.897 1.00 26.97 N -ATOM 1963 OE1 GLN A 126 33.215 20.851 57.340 1.00 26.17 O -ATOM 1964 H GLN A 126 31.194 16.282 58.523 1.00 0.00 H -ATOM 1965 HA GLN A 126 32.153 17.854 60.688 1.00 0.00 H -ATOM 1966 HB3 GLN A 126 31.282 19.757 59.167 1.00 0.00 H -ATOM 1967 HB2 GLN A 126 30.804 18.511 58.049 1.00 0.00 H -ATOM 1968 HG3 GLN A 126 33.228 17.683 58.009 1.00 0.00 H -ATOM 1969 HG2 GLN A 126 33.647 18.985 59.082 1.00 0.00 H -ATOM 1970 HE22 GLN A 126 33.227 19.734 55.095 1.00 0.00 H -ATOM 1971 HE21 GLN A 126 33.009 18.136 55.756 1.00 0.00 H -ATOM 1972 N VAL A 127 28.857 17.747 60.386 1.00 23.17 N -ATOM 1973 CA VAL A 127 27.611 17.908 61.140 1.00 21.40 C -ATOM 1974 C VAL A 127 27.613 17.111 62.461 1.00 23.32 C -ATOM 1975 O VAL A 127 27.174 17.659 63.469 1.00 23.30 O -ATOM 1976 CB VAL A 127 26.363 17.526 60.297 1.00 20.88 C -ATOM 1977 CG1 VAL A 127 25.043 17.456 61.092 1.00 17.86 C -ATOM 1978 CG2 VAL A 127 26.180 18.510 59.131 1.00 23.16 C -ATOM 1979 H VAL A 127 28.788 17.276 59.493 1.00 0.00 H -ATOM 1980 HA VAL A 127 27.528 18.966 61.402 1.00 0.00 H -ATOM 1981 HB VAL A 127 26.534 16.540 59.863 1.00 0.00 H -ATOM 1982 HG11 VAL A 127 24.218 17.233 60.426 1.00 0.00 H -ATOM 1983 HG12 VAL A 127 25.046 16.678 61.853 1.00 0.00 H -ATOM 1984 HG13 VAL A 127 24.823 18.403 61.584 1.00 0.00 H -ATOM 1985 HG21 VAL A 127 25.328 18.246 58.506 1.00 0.00 H -ATOM 1986 HG22 VAL A 127 26.021 19.524 59.498 1.00 0.00 H -ATOM 1987 HG23 VAL A 127 27.057 18.535 58.491 1.00 0.00 H -ATOM 1988 N ALA A 128 28.160 15.880 62.452 1.00 22.80 N -ATOM 1989 CA ALA A 128 28.338 15.050 63.647 1.00 20.59 C -ATOM 1990 C ALA A 128 29.259 15.691 64.699 1.00 22.37 C -ATOM 1991 O ALA A 128 28.962 15.569 65.883 1.00 19.09 O -ATOM 1992 CB ALA A 128 28.862 13.658 63.258 1.00 21.87 C -ATOM 1993 H ALA A 128 28.494 15.488 61.581 1.00 0.00 H -ATOM 1994 HA ALA A 128 27.352 14.922 64.098 1.00 0.00 H -ATOM 1995 HB1 ALA A 128 28.850 12.983 64.115 1.00 0.00 H -ATOM 1996 HB2 ALA A 128 28.250 13.205 62.483 1.00 0.00 H -ATOM 1997 HB3 ALA A 128 29.884 13.692 62.884 1.00 0.00 H -ATOM 1998 N LYS A 129 30.330 16.376 64.254 1.00 21.47 N -ATOM 1999 CA LYS A 129 31.256 17.132 65.106 1.00 20.72 C -ATOM 2000 C LYS A 129 30.618 18.391 65.716 1.00 21.31 C -ATOM 2001 O LYS A 129 30.909 18.705 66.870 1.00 18.09 O -ATOM 2002 CB LYS A 129 32.530 17.496 64.315 1.00 23.18 C -ATOM 2003 CG LYS A 129 33.448 16.298 64.036 1.00 24.27 C -ATOM 2004 CD LYS A 129 34.664 16.677 63.182 1.00 20.75 C -ATOM 2005 CE LYS A 129 35.595 15.483 62.928 1.00 24.84 C -ATOM 2006 NZ LYS A 129 36.743 15.868 62.090 1.00 33.27 N -ATOM 2007 H LYS A 129 30.513 16.410 63.260 1.00 0.00 H -ATOM 2008 HA LYS A 129 31.547 16.488 65.936 1.00 0.00 H -ATOM 2009 HB3 LYS A 129 33.114 18.222 64.882 1.00 0.00 H -ATOM 2010 HB2 LYS A 129 32.263 17.991 63.382 1.00 0.00 H -ATOM 2011 HG3 LYS A 129 32.894 15.509 63.534 1.00 0.00 H -ATOM 2012 HG2 LYS A 129 33.783 15.875 64.983 1.00 0.00 H -ATOM 2013 HD3 LYS A 129 35.218 17.477 63.673 1.00 0.00 H -ATOM 2014 HD2 LYS A 129 34.320 17.082 62.229 1.00 0.00 H -ATOM 2015 HE3 LYS A 129 35.053 14.678 62.433 1.00 0.00 H -ATOM 2016 HE2 LYS A 129 35.968 15.085 63.873 1.00 0.00 H -ATOM 2017 HZ1 LYS A 129 37.285 16.578 62.567 1.00 0.00 H -ATOM 2018 HZ2 LYS A 129 37.325 15.060 61.922 1.00 0.00 H -ATOM 2019 HZ3 LYS A 129 36.412 16.232 61.208 1.00 0.00 H -ATOM 2020 N GLY A 130 29.749 19.067 64.947 1.00 20.35 N -ATOM 2021 CA GLY A 130 29.003 20.242 65.390 1.00 19.95 C -ATOM 2022 C GLY A 130 27.949 19.863 66.435 1.00 19.90 C -ATOM 2023 O GLY A 130 27.825 20.539 67.454 1.00 22.49 O -ATOM 2024 H GLY A 130 29.578 18.748 64.003 1.00 0.00 H -ATOM 2025 HA3 GLY A 130 28.490 20.666 64.530 1.00 0.00 H -ATOM 2026 HA2 GLY A 130 29.686 20.996 65.781 1.00 0.00 H -ATOM 2027 N MET A 131 27.228 18.756 66.197 1.00 20.77 N -ATOM 2028 CA MET A 131 26.242 18.192 67.113 1.00 21.56 C -ATOM 2029 C MET A 131 26.856 17.546 68.365 1.00 21.91 C -ATOM 2030 O MET A 131 26.206 17.571 69.407 1.00 21.73 O -ATOM 2031 CB MET A 131 25.363 17.180 66.364 1.00 24.18 C -ATOM 2032 CG MET A 131 24.388 17.793 65.347 1.00 25.82 C -ATOM 2033 SD MET A 131 23.228 19.044 65.977 1.00 25.48 S -ATOM 2034 CE MET A 131 22.564 18.196 67.434 1.00 23.17 C -ATOM 2035 H MET A 131 27.366 18.254 65.329 1.00 0.00 H -ATOM 2036 HA MET A 131 25.614 19.009 67.470 1.00 0.00 H -ATOM 2037 HB3 MET A 131 24.782 16.609 67.086 1.00 0.00 H -ATOM 2038 HB2 MET A 131 25.996 16.449 65.857 1.00 0.00 H -ATOM 2039 HG3 MET A 131 23.808 16.985 64.906 1.00 0.00 H -ATOM 2040 HG2 MET A 131 24.936 18.249 64.525 1.00 0.00 H -ATOM 2041 HE1 MET A 131 21.689 18.718 67.816 1.00 0.00 H -ATOM 2042 HE2 MET A 131 22.279 17.178 67.177 1.00 0.00 H -ATOM 2043 HE3 MET A 131 23.309 18.155 68.229 1.00 0.00 H -ATOM 2044 N LYS A 132 28.091 17.024 68.264 1.00 20.47 N -ATOM 2045 CA LYS A 132 28.887 16.543 69.396 1.00 19.99 C -ATOM 2046 C LYS A 132 29.231 17.681 70.367 1.00 21.42 C -ATOM 2047 O LYS A 132 29.131 17.481 71.576 1.00 18.49 O -ATOM 2048 CB LYS A 132 30.144 15.811 68.874 1.00 20.39 C -ATOM 2049 CG LYS A 132 31.113 15.292 69.951 1.00 20.23 C -ATOM 2050 CD LYS A 132 32.380 14.690 69.330 1.00 22.96 C -ATOM 2051 CE LYS A 132 33.427 14.310 70.383 1.00 30.83 C -ATOM 2052 NZ LYS A 132 34.659 13.813 69.751 1.00 30.91 N -ATOM 2053 H LYS A 132 28.546 17.004 67.361 1.00 0.00 H -ATOM 2054 HA LYS A 132 28.282 15.824 69.948 1.00 0.00 H -ATOM 2055 HB3 LYS A 132 30.692 16.484 68.218 1.00 0.00 H -ATOM 2056 HB2 LYS A 132 29.844 14.968 68.253 1.00 0.00 H -ATOM 2057 HG3 LYS A 132 30.611 14.546 70.570 1.00 0.00 H -ATOM 2058 HG2 LYS A 132 31.411 16.098 70.621 1.00 0.00 H -ATOM 2059 HD3 LYS A 132 32.813 15.403 68.631 1.00 0.00 H -ATOM 2060 HD2 LYS A 132 32.116 13.818 68.733 1.00 0.00 H -ATOM 2061 HE3 LYS A 132 33.036 13.550 71.060 1.00 0.00 H -ATOM 2062 HE2 LYS A 132 33.680 15.181 70.988 1.00 0.00 H -ATOM 2063 HZ1 LYS A 132 35.012 14.508 69.106 1.00 0.00 H -ATOM 2064 HZ2 LYS A 132 35.352 13.629 70.463 1.00 0.00 H -ATOM 2065 HZ3 LYS A 132 34.470 12.953 69.248 1.00 0.00 H -ATOM 2066 N TYR A 133 29.585 18.860 69.825 1.00 19.43 N -ATOM 2067 CA TYR A 133 29.814 20.069 70.609 1.00 17.95 C -ATOM 2068 C TYR A 133 28.538 20.571 71.307 1.00 20.38 C -ATOM 2069 O TYR A 133 28.597 20.858 72.500 1.00 21.50 O -ATOM 2070 CB TYR A 133 30.469 21.156 69.738 1.00 20.10 C -ATOM 2071 CG TYR A 133 30.734 22.456 70.477 1.00 18.93 C -ATOM 2072 CD1 TYR A 133 31.940 22.628 71.186 1.00 18.88 C -ATOM 2073 CD2 TYR A 133 29.762 23.480 70.489 1.00 21.46 C -ATOM 2074 CE1 TYR A 133 32.182 23.824 71.886 1.00 19.59 C -ATOM 2075 CE2 TYR A 133 29.997 24.667 71.206 1.00 20.09 C -ATOM 2076 CZ TYR A 133 31.212 24.845 71.892 1.00 20.14 C -ATOM 2077 OH TYR A 133 31.459 26.008 72.558 1.00 23.99 O -ATOM 2078 H TYR A 133 29.642 18.954 68.820 1.00 0.00 H -ATOM 2079 HA TYR A 133 30.530 19.811 71.392 1.00 0.00 H -ATOM 2080 HB3 TYR A 133 29.849 21.377 68.869 1.00 0.00 H -ATOM 2081 HB2 TYR A 133 31.412 20.781 69.340 1.00 0.00 H -ATOM 2082 HD1 TYR A 133 32.685 21.845 71.189 1.00 0.00 H -ATOM 2083 HD2 TYR A 133 28.824 23.348 69.972 1.00 0.00 H -ATOM 2084 HE1 TYR A 133 33.115 23.955 72.414 1.00 0.00 H -ATOM 2085 HE2 TYR A 133 29.242 25.435 71.230 1.00 0.00 H -ATOM 2086 HH TYR A 133 32.354 26.057 72.904 1.00 0.00 H -ATOM 2087 N LEU A 134 27.417 20.652 70.569 1.00 19.28 N -ATOM 2088 CA LEU A 134 26.124 21.094 71.101 1.00 18.97 C -ATOM 2089 C LEU A 134 25.572 20.148 72.184 1.00 20.01 C -ATOM 2090 O LEU A 134 25.064 20.639 73.189 1.00 18.04 O -ATOM 2091 CB LEU A 134 25.111 21.287 69.951 1.00 18.48 C -ATOM 2092 CG LEU A 134 25.411 22.493 69.029 1.00 17.01 C -ATOM 2093 CD1 LEU A 134 24.497 22.488 67.786 1.00 22.21 C -ATOM 2094 CD2 LEU A 134 25.363 23.845 69.772 1.00 17.53 C -ATOM 2095 H LEU A 134 27.441 20.412 69.587 1.00 0.00 H -ATOM 2096 HA LEU A 134 26.286 22.056 71.590 1.00 0.00 H -ATOM 2097 HB3 LEU A 134 24.107 21.408 70.361 1.00 0.00 H -ATOM 2098 HB2 LEU A 134 25.077 20.370 69.361 1.00 0.00 H -ATOM 2099 HG LEU A 134 26.429 22.374 68.659 1.00 0.00 H -ATOM 2100 HD11 LEU A 134 25.080 22.662 66.881 1.00 0.00 H -ATOM 2101 HD12 LEU A 134 23.984 21.535 67.660 1.00 0.00 H -ATOM 2102 HD13 LEU A 134 23.725 23.257 67.830 1.00 0.00 H -ATOM 2103 HD21 LEU A 134 24.810 24.607 69.223 1.00 0.00 H -ATOM 2104 HD22 LEU A 134 24.893 23.757 70.751 1.00 0.00 H -ATOM 2105 HD23 LEU A 134 26.369 24.237 69.928 1.00 0.00 H -ATOM 2106 N ALA A 135 25.748 18.828 72.000 1.00 18.55 N -ATOM 2107 CA ALA A 135 25.414 17.797 72.984 1.00 21.76 C -ATOM 2108 C ALA A 135 26.275 17.858 74.259 1.00 21.78 C -ATOM 2109 O ALA A 135 25.740 17.610 75.339 1.00 20.55 O -ATOM 2110 CB ALA A 135 25.519 16.413 72.327 1.00 22.99 C -ATOM 2111 H ALA A 135 26.150 18.496 71.133 1.00 0.00 H -ATOM 2112 HA ALA A 135 24.374 17.949 73.280 1.00 0.00 H -ATOM 2113 HB1 ALA A 135 25.314 15.620 73.046 1.00 0.00 H -ATOM 2114 HB2 ALA A 135 24.801 16.315 71.513 1.00 0.00 H -ATOM 2115 HB3 ALA A 135 26.513 16.237 71.916 1.00 0.00 H -ATOM 2116 N SER A 136 27.566 18.227 74.131 1.00 22.53 N -ATOM 2117 CA SER A 136 28.478 18.441 75.265 1.00 22.90 C -ATOM 2118 C SER A 136 28.143 19.706 76.084 1.00 22.57 C -ATOM 2119 O SER A 136 28.486 19.759 77.265 1.00 19.14 O -ATOM 2120 CB SER A 136 29.950 18.408 74.787 1.00 22.00 C -ATOM 2121 OG SER A 136 30.433 19.647 74.301 1.00 21.93 O -ATOM 2122 H SER A 136 27.941 18.410 73.210 1.00 0.00 H -ATOM 2123 HA SER A 136 28.346 17.585 75.930 1.00 0.00 H -ATOM 2124 HB3 SER A 136 30.107 17.639 74.033 1.00 0.00 H -ATOM 2125 HB2 SER A 136 30.587 18.131 75.628 1.00 0.00 H -ATOM 2126 HG SER A 136 29.858 19.946 73.589 1.00 0.00 H -ATOM 2127 N LYS A 137 27.458 20.673 75.450 1.00 21.38 N -ATOM 2128 CA LYS A 137 26.918 21.885 76.067 1.00 20.50 C -ATOM 2129 C LYS A 137 25.463 21.711 76.544 1.00 18.45 C -ATOM 2130 O LYS A 137 24.892 22.673 77.058 1.00 18.24 O -ATOM 2131 CB LYS A 137 27.055 23.055 75.065 1.00 20.95 C -ATOM 2132 CG LYS A 137 28.511 23.435 74.733 1.00 25.86 C -ATOM 2133 CD LYS A 137 29.271 24.072 75.908 1.00 30.01 C -ATOM 2134 CE LYS A 137 30.769 24.210 75.622 1.00 33.96 C -ATOM 2135 NZ LYS A 137 31.475 24.842 76.747 1.00 31.41 N -ATOM 2136 H LYS A 137 27.237 20.551 74.471 1.00 0.00 H -ATOM 2137 HA LYS A 137 27.488 22.113 76.967 1.00 0.00 H -ATOM 2138 HB3 LYS A 137 26.553 23.943 75.450 1.00 0.00 H -ATOM 2139 HB2 LYS A 137 26.535 22.800 74.140 1.00 0.00 H -ATOM 2140 HG3 LYS A 137 28.513 24.126 73.889 1.00 0.00 H -ATOM 2141 HG2 LYS A 137 29.055 22.555 74.391 1.00 0.00 H -ATOM 2142 HD3 LYS A 137 29.142 23.492 76.820 1.00 0.00 H -ATOM 2143 HD2 LYS A 137 28.847 25.057 76.110 1.00 0.00 H -ATOM 2144 HE3 LYS A 137 30.926 24.813 74.733 1.00 0.00 H -ATOM 2145 HE2 LYS A 137 31.208 23.230 75.433 1.00 0.00 H -ATOM 2146 HZ1 LYS A 137 31.102 25.768 76.904 1.00 0.00 H -ATOM 2147 HZ2 LYS A 137 31.349 24.281 77.578 1.00 0.00 H -ATOM 2148 HZ3 LYS A 137 32.460 24.906 76.534 1.00 0.00 H -ATOM 2149 N LYS A 138 24.900 20.497 76.386 1.00 19.08 N -ATOM 2150 CA LYS A 138 23.553 20.080 76.798 1.00 17.47 C -ATOM 2151 C LYS A 138 22.427 20.832 76.057 1.00 15.96 C -ATOM 2152 O LYS A 138 21.331 20.984 76.597 1.00 16.42 O -ATOM 2153 CB LYS A 138 23.416 20.118 78.342 1.00 16.70 C -ATOM 2154 CG LYS A 138 24.412 19.188 79.057 1.00 16.95 C -ATOM 2155 CD LYS A 138 24.380 19.345 80.582 1.00 20.46 C -ATOM 2156 CE LYS A 138 25.344 18.378 81.283 1.00 22.48 C -ATOM 2157 NZ LYS A 138 25.359 18.599 82.738 1.00 27.73 N -ATOM 2158 H LYS A 138 25.453 19.771 75.952 1.00 0.00 H -ATOM 2159 HA LYS A 138 23.458 19.041 76.486 1.00 0.00 H -ATOM 2160 HB3 LYS A 138 22.408 19.824 78.635 1.00 0.00 H -ATOM 2161 HB2 LYS A 138 23.544 21.138 78.705 1.00 0.00 H -ATOM 2162 HG3 LYS A 138 25.428 19.383 78.711 1.00 0.00 H -ATOM 2163 HG2 LYS A 138 24.194 18.153 78.789 1.00 0.00 H -ATOM 2164 HD3 LYS A 138 23.365 19.180 80.945 1.00 0.00 H -ATOM 2165 HD2 LYS A 138 24.637 20.372 80.843 1.00 0.00 H -ATOM 2166 HE3 LYS A 138 26.359 18.504 80.902 1.00 0.00 H -ATOM 2167 HE2 LYS A 138 25.052 17.346 81.085 1.00 0.00 H -ATOM 2168 HZ1 LYS A 138 25.950 17.903 83.175 1.00 0.00 H -ATOM 2169 HZ2 LYS A 138 25.712 19.524 82.938 1.00 0.00 H -ATOM 2170 HZ3 LYS A 138 24.421 18.508 83.102 1.00 0.00 H -ATOM 2171 N PHE A 139 22.727 21.289 74.832 1.00 19.05 N -ATOM 2172 CA PHE A 139 21.824 22.025 73.959 1.00 18.79 C -ATOM 2173 C PHE A 139 21.190 21.057 72.954 1.00 20.02 C -ATOM 2174 O PHE A 139 21.916 20.337 72.267 1.00 22.40 O -ATOM 2175 CB PHE A 139 22.615 23.151 73.260 1.00 21.78 C -ATOM 2176 CG PHE A 139 21.794 24.026 72.329 1.00 17.17 C -ATOM 2177 CD1 PHE A 139 20.976 25.044 72.863 1.00 19.27 C -ATOM 2178 CD2 PHE A 139 21.697 23.718 70.955 1.00 20.22 C -ATOM 2179 CE1 PHE A 139 20.127 25.760 72.031 1.00 25.55 C -ATOM 2180 CE2 PHE A 139 20.840 24.444 70.140 1.00 23.31 C -ATOM 2181 CZ PHE A 139 20.059 25.461 70.676 1.00 23.60 C -ATOM 2182 H PHE A 139 23.643 21.098 74.445 1.00 0.00 H -ATOM 2183 HA PHE A 139 21.035 22.492 74.553 1.00 0.00 H -ATOM 2184 HB3 PHE A 139 23.455 22.739 72.699 1.00 0.00 H -ATOM 2185 HB2 PHE A 139 23.055 23.790 74.026 1.00 0.00 H -ATOM 2186 HD1 PHE A 139 21.001 25.265 73.920 1.00 0.00 H -ATOM 2187 HD2 PHE A 139 22.276 22.910 70.534 1.00 0.00 H -ATOM 2188 HE1 PHE A 139 19.504 26.542 72.440 1.00 0.00 H -ATOM 2189 HE2 PHE A 139 20.771 24.205 69.090 1.00 0.00 H -ATOM 2190 HZ PHE A 139 19.387 26.016 70.038 1.00 0.00 H -ATOM 2191 N VAL A 140 19.853 21.093 72.873 1.00 19.57 N -ATOM 2192 CA VAL A 140 19.064 20.295 71.940 1.00 17.97 C -ATOM 2193 C VAL A 140 18.650 21.197 70.766 1.00 17.54 C -ATOM 2194 O VAL A 140 18.107 22.279 70.996 1.00 17.77 O -ATOM 2195 CB VAL A 140 17.782 19.743 72.620 1.00 19.72 C -ATOM 2196 CG1 VAL A 140 16.912 18.897 71.669 1.00 21.31 C -ATOM 2197 CG2 VAL A 140 18.130 18.917 73.871 1.00 19.65 C -ATOM 2198 H VAL A 140 19.332 21.731 73.456 1.00 0.00 H -ATOM 2199 HA VAL A 140 19.650 19.452 71.568 1.00 0.00 H -ATOM 2200 HB VAL A 140 17.170 20.584 72.954 1.00 0.00 H -ATOM 2201 HG11 VAL A 140 16.037 18.497 72.180 1.00 0.00 H -ATOM 2202 HG12 VAL A 140 16.552 19.466 70.816 1.00 0.00 H -ATOM 2203 HG13 VAL A 140 17.482 18.060 71.270 1.00 0.00 H -ATOM 2204 HG21 VAL A 140 17.233 18.503 74.327 1.00 0.00 H -ATOM 2205 HG22 VAL A 140 18.793 18.088 73.625 1.00 0.00 H -ATOM 2206 HG23 VAL A 140 18.623 19.520 74.634 1.00 0.00 H -ATOM 2207 N HIE A 141 18.924 20.737 69.535 1.00 18.99 N -ATOM 2208 CA HIE A 141 18.661 21.483 68.305 1.00 19.30 C -ATOM 2209 C HIE A 141 17.165 21.540 67.945 1.00 20.85 C -ATOM 2210 O HIE A 141 16.664 22.632 67.687 1.00 19.73 O -ATOM 2211 CB HIE A 141 19.510 20.898 67.163 1.00 20.82 C -ATOM 2212 CG HIE A 141 19.587 21.782 65.947 1.00 17.47 C -ATOM 2213 CD2 HIE A 141 20.652 22.529 65.497 1.00 23.83 C -ATOM 2214 ND1 HIE A 141 18.504 21.977 65.087 1.00 18.99 N -ATOM 2215 CE1 HIE A 141 18.945 22.811 64.160 1.00 24.55 C -ATOM 2216 NE2 HIE A 141 20.214 23.162 64.350 1.00 25.27 N -ATOM 2217 H HIE A 141 19.335 19.816 69.427 1.00 0.00 H -ATOM 2218 HA HIE A 141 19.003 22.506 68.474 1.00 0.00 H -ATOM 2219 HB3 HIE A 141 19.142 19.917 66.859 1.00 0.00 H -ATOM 2220 HB2 HIE A 141 20.531 20.744 67.512 1.00 0.00 H -ATOM 2221 HD2 HIE A 141 21.648 22.655 65.893 1.00 0.00 H -ATOM 2222 HE1 HIE A 141 18.344 23.178 63.341 1.00 0.00 H -ATOM 2223 HE2 HIE A 141 20.740 23.802 63.766 1.00 0.00 H -ATOM 2224 N ARG A 142 16.492 20.376 67.944 1.00 19.07 N -ATOM 2225 CA ARG A 142 15.068 20.164 67.634 1.00 20.77 C -ATOM 2226 C ARG A 142 14.685 20.207 66.141 1.00 21.20 C -ATOM 2227 O ARG A 142 13.541 19.868 65.833 1.00 23.02 O -ATOM 2228 CB ARG A 142 14.123 21.079 68.456 1.00 20.26 C -ATOM 2229 CG ARG A 142 14.357 21.039 69.974 1.00 18.36 C -ATOM 2230 CD ARG A 142 13.345 21.867 70.774 1.00 22.44 C -ATOM 2231 NE ARG A 142 13.619 23.305 70.663 1.00 27.48 N -ATOM 2232 CZ ARG A 142 12.846 24.303 71.120 1.00 31.21 C -ATOM 2233 NH1 ARG A 142 11.658 24.065 71.693 1.00 27.67 N -ATOM 2234 NH2 ARG A 142 13.293 25.561 71.020 1.00 30.26 N -ATOM 2235 H ARG A 142 17.010 19.531 68.155 1.00 0.00 H -ATOM 2236 HA ARG A 142 14.861 19.141 67.943 1.00 0.00 H -ATOM 2237 HB3 ARG A 142 13.095 20.763 68.271 1.00 0.00 H -ATOM 2238 HB2 ARG A 142 14.177 22.109 68.101 1.00 0.00 H -ATOM 2239 HG3 ARG A 142 15.346 21.455 70.163 1.00 0.00 H -ATOM 2240 HG2 ARG A 142 14.388 20.022 70.350 1.00 0.00 H -ATOM 2241 HD3 ARG A 142 13.254 21.523 71.805 1.00 0.00 H -ATOM 2242 HD2 ARG A 142 12.364 21.739 70.315 1.00 0.00 H -ATOM 2243 HE ARG A 142 14.540 23.552 70.316 1.00 0.00 H -ATOM 2244 HH12 ARG A 142 11.110 24.828 72.064 1.00 0.00 H -ATOM 2245 HH11 ARG A 142 11.323 23.118 71.785 1.00 0.00 H -ATOM 2246 HH22 ARG A 142 12.791 26.335 71.442 1.00 0.00 H -ATOM 2247 HH21 ARG A 142 14.205 25.733 70.620 1.00 0.00 H -ATOM 2248 N ASP A 143 15.602 20.595 65.238 1.00 19.94 N -ATOM 2249 CA ASP A 143 15.294 20.766 63.817 1.00 21.53 C -ATOM 2250 C ASP A 143 16.555 20.575 62.951 1.00 23.46 C -ATOM 2251 O ASP A 143 16.836 21.383 62.067 1.00 23.57 O -ATOM 2252 CB ASP A 143 14.540 22.097 63.574 1.00 22.97 C -ATOM 2253 CG ASP A 143 13.965 22.306 62.172 1.00 22.17 C -ATOM 2254 OD1 ASP A 143 13.816 21.327 61.406 1.00 22.11 O -ATOM 2255 OD2 ASP A 143 13.641 23.478 61.896 1.00 23.22 O -ATOM 2256 H ASP A 143 16.537 20.845 65.531 1.00 0.00 H -ATOM 2257 HA ASP A 143 14.631 19.951 63.529 1.00 0.00 H -ATOM 2258 HB3 ASP A 143 15.225 22.920 63.788 1.00 0.00 H -ATOM 2259 HB2 ASP A 143 13.705 22.174 64.269 1.00 0.00 H -ATOM 2260 N LEU A 144 17.311 19.502 63.218 1.00 21.96 N -ATOM 2261 CA LEU A 144 18.482 19.134 62.430 1.00 19.47 C -ATOM 2262 C LEU A 144 18.037 18.515 61.093 1.00 17.71 C -ATOM 2263 O LEU A 144 17.196 17.618 61.076 1.00 17.53 O -ATOM 2264 CB LEU A 144 19.371 18.200 63.272 1.00 20.38 C -ATOM 2265 CG LEU A 144 20.714 17.816 62.625 1.00 23.68 C -ATOM 2266 CD1 LEU A 144 21.653 19.024 62.422 1.00 31.71 C -ATOM 2267 CD2 LEU A 144 21.381 16.719 63.457 1.00 23.35 C -ATOM 2268 H LEU A 144 17.058 18.874 63.972 1.00 0.00 H -ATOM 2269 HA LEU A 144 19.048 20.045 62.226 1.00 0.00 H -ATOM 2270 HB3 LEU A 144 18.813 17.290 63.491 1.00 0.00 H -ATOM 2271 HB2 LEU A 144 19.567 18.666 64.240 1.00 0.00 H -ATOM 2272 HG LEU A 144 20.515 17.377 61.648 1.00 0.00 H -ATOM 2273 HD11 LEU A 144 22.651 18.838 62.820 1.00 0.00 H -ATOM 2274 HD12 LEU A 144 21.765 19.255 61.363 1.00 0.00 H -ATOM 2275 HD13 LEU A 144 21.282 19.923 62.915 1.00 0.00 H -ATOM 2276 HD21 LEU A 144 22.363 16.457 63.062 1.00 0.00 H -ATOM 2277 HD22 LEU A 144 21.493 17.021 64.498 1.00 0.00 H -ATOM 2278 HD23 LEU A 144 20.764 15.822 63.449 1.00 0.00 H -ATOM 2279 N ALA A 145 18.591 19.042 59.997 1.00 19.53 N -ATOM 2280 CA ALA A 145 18.252 18.692 58.621 1.00 18.37 C -ATOM 2281 C ALA A 145 19.285 19.345 57.692 1.00 18.74 C -ATOM 2282 O ALA A 145 19.945 20.304 58.100 1.00 20.15 O -ATOM 2283 CB ALA A 145 16.823 19.170 58.301 1.00 19.93 C -ATOM 2284 H ALA A 145 19.280 19.776 60.091 1.00 0.00 H -ATOM 2285 HA ALA A 145 18.316 17.609 58.503 1.00 0.00 H -ATOM 2286 HB1 ALA A 145 16.545 18.920 57.281 1.00 0.00 H -ATOM 2287 HB2 ALA A 145 16.081 18.698 58.944 1.00 0.00 H -ATOM 2288 HB3 ALA A 145 16.726 20.248 58.428 1.00 0.00 H -ATOM 2289 N ALA A 146 19.428 18.819 56.464 1.00 20.48 N -ATOM 2290 CA ALA A 146 20.371 19.350 55.471 1.00 20.55 C -ATOM 2291 C ALA A 146 20.050 20.793 55.030 1.00 20.54 C -ATOM 2292 O ALA A 146 20.975 21.564 54.781 1.00 21.48 O -ATOM 2293 CB ALA A 146 20.455 18.397 54.269 1.00 23.10 C -ATOM 2294 H ALA A 146 18.870 18.021 56.181 1.00 0.00 H -ATOM 2295 HA ALA A 146 21.357 19.369 55.939 1.00 0.00 H -ATOM 2296 HB1 ALA A 146 21.192 18.741 53.542 1.00 0.00 H -ATOM 2297 HB2 ALA A 146 20.751 17.396 54.584 1.00 0.00 H -ATOM 2298 HB3 ALA A 146 19.498 18.312 53.757 1.00 0.00 H -ATOM 2299 N ARG A 147 18.756 21.160 55.012 1.00 21.45 N -ATOM 2300 CA ARG A 147 18.258 22.520 54.772 1.00 22.08 C -ATOM 2301 C ARG A 147 18.690 23.539 55.848 1.00 22.68 C -ATOM 2302 O ARG A 147 18.558 24.734 55.603 1.00 25.06 O -ATOM 2303 CB ARG A 147 16.712 22.478 54.637 1.00 22.26 C -ATOM 2304 CG ARG A 147 15.940 22.227 55.949 1.00 20.15 C -ATOM 2305 CD ARG A 147 14.414 22.350 55.845 1.00 24.46 C -ATOM 2306 NE ARG A 147 13.783 21.874 57.083 1.00 23.36 N -ATOM 2307 CZ ARG A 147 13.520 20.591 57.376 1.00 27.43 C -ATOM 2308 NH1 ARG A 147 13.665 19.628 56.460 1.00 26.94 N -ATOM 2309 NH2 ARG A 147 13.115 20.264 58.608 1.00 22.54 N -ATOM 2310 H ARG A 147 18.047 20.461 55.200 1.00 0.00 H -ATOM 2311 HA ARG A 147 18.673 22.859 53.821 1.00 0.00 H -ATOM 2312 HB3 ARG A 147 16.445 21.719 53.904 1.00 0.00 H -ATOM 2313 HB2 ARG A 147 16.360 23.418 54.221 1.00 0.00 H -ATOM 2314 HG3 ARG A 147 16.225 23.028 56.624 1.00 0.00 H -ATOM 2315 HG2 ARG A 147 16.237 21.302 56.437 1.00 0.00 H -ATOM 2316 HD3 ARG A 147 13.982 21.963 54.924 1.00 0.00 H -ATOM 2317 HD2 ARG A 147 14.181 23.415 55.845 1.00 0.00 H -ATOM 2318 HE ARG A 147 13.624 22.569 57.802 1.00 0.00 H -ATOM 2319 HH12 ARG A 147 13.485 18.661 56.692 1.00 0.00 H -ATOM 2320 HH11 ARG A 147 13.939 19.860 55.512 1.00 0.00 H -ATOM 2321 HH22 ARG A 147 12.930 19.300 58.846 1.00 0.00 H -ATOM 2322 HH21 ARG A 147 13.051 20.966 59.336 1.00 0.00 H -ATOM 2323 N ASN A 148 19.135 23.039 57.014 1.00 21.96 N -ATOM 2324 CA ASN A 148 19.423 23.775 58.246 1.00 22.19 C -ATOM 2325 C ASN A 148 20.908 23.721 58.631 1.00 24.92 C -ATOM 2326 O ASN A 148 21.255 24.179 59.717 1.00 21.60 O -ATOM 2327 CB ASN A 148 18.510 23.193 59.352 1.00 20.91 C -ATOM 2328 CG ASN A 148 17.050 23.620 59.188 1.00 23.05 C -ATOM 2329 ND2 ASN A 148 16.116 22.784 59.637 1.00 19.83 N -ATOM 2330 OD1 ASN A 148 16.760 24.702 58.680 1.00 21.31 O -ATOM 2331 H ASN A 148 19.221 22.035 57.098 1.00 0.00 H -ATOM 2332 HA ASN A 148 19.174 24.821 58.073 1.00 0.00 H -ATOM 2333 HB3 ASN A 148 18.831 23.518 60.337 1.00 0.00 H -ATOM 2334 HB2 ASN A 148 18.579 22.105 59.379 1.00 0.00 H -ATOM 2335 HD22 ASN A 148 15.140 23.035 59.595 1.00 0.00 H -ATOM 2336 HD21 ASN A 148 16.381 21.938 60.123 1.00 0.00 H -ATOM 2337 N CYS A 149 21.766 23.212 57.738 1.00 19.20 N -ATOM 2338 CA CYS A 149 23.221 23.294 57.845 1.00 22.89 C -ATOM 2339 C CYS A 149 23.709 24.185 56.696 1.00 23.53 C -ATOM 2340 O CYS A 149 23.114 24.128 55.626 1.00 22.07 O -ATOM 2341 CB CYS A 149 23.857 21.898 57.759 1.00 20.94 C -ATOM 2342 SG CYS A 149 23.414 20.933 59.231 1.00 23.80 S -ATOM 2343 H CYS A 149 21.411 22.863 56.858 1.00 0.00 H -ATOM 2344 HA CYS A 149 23.515 23.761 58.785 1.00 0.00 H -ATOM 2345 HB3 CYS A 149 24.942 21.968 57.712 1.00 0.00 H -ATOM 2346 HB2 CYS A 149 23.518 21.369 56.869 1.00 0.00 H -ATOM 2347 HG CYS A 149 22.110 20.840 58.947 1.00 0.00 H -ATOM 2348 N MET A 150 24.754 24.994 56.936 1.00 20.56 N -ATOM 2349 CA MET A 150 25.271 26.009 56.007 1.00 23.73 C -ATOM 2350 C MET A 150 26.753 25.761 55.687 1.00 22.04 C -ATOM 2351 O MET A 150 27.470 25.284 56.560 1.00 24.47 O -ATOM 2352 CB MET A 150 25.103 27.400 56.656 1.00 22.33 C -ATOM 2353 CG MET A 150 23.651 27.841 56.900 1.00 25.34 C -ATOM 2354 SD MET A 150 22.653 28.143 55.421 1.00 27.68 S -ATOM 2355 CE MET A 150 23.464 29.622 54.772 1.00 24.02 C -ATOM 2356 H MET A 150 25.214 24.950 57.837 1.00 0.00 H -ATOM 2357 HA MET A 150 24.724 25.981 55.069 1.00 0.00 H -ATOM 2358 HB3 MET A 150 25.591 28.147 56.032 1.00 0.00 H -ATOM 2359 HB2 MET A 150 25.626 27.421 57.612 1.00 0.00 H -ATOM 2360 HG3 MET A 150 23.642 28.750 57.503 1.00 0.00 H -ATOM 2361 HG2 MET A 150 23.131 27.088 57.488 1.00 0.00 H -ATOM 2362 HE1 MET A 150 22.853 30.082 53.996 1.00 0.00 H -ATOM 2363 HE2 MET A 150 23.617 30.345 55.571 1.00 0.00 H -ATOM 2364 HE3 MET A 150 24.431 29.367 54.342 1.00 0.00 H -ATOM 2365 N LEU A 151 27.201 26.135 54.474 1.00 24.50 N -ATOM 2366 CA LEU A 151 28.601 26.037 54.031 1.00 23.75 C -ATOM 2367 C LEU A 151 29.198 27.434 53.811 1.00 21.97 C -ATOM 2368 O LEU A 151 28.564 28.267 53.162 1.00 18.07 O -ATOM 2369 CB LEU A 151 28.708 25.230 52.717 1.00 23.54 C -ATOM 2370 CG LEU A 151 28.606 23.703 52.894 1.00 24.34 C -ATOM 2371 CD1 LEU A 151 27.151 23.239 53.096 1.00 31.15 C -ATOM 2372 CD2 LEU A 151 29.308 22.948 51.742 1.00 25.41 C -ATOM 2373 H LEU A 151 26.552 26.532 53.806 1.00 0.00 H -ATOM 2374 HA LEU A 151 29.203 25.536 54.788 1.00 0.00 H -ATOM 2375 HB3 LEU A 151 29.691 25.439 52.290 1.00 0.00 H -ATOM 2376 HB2 LEU A 151 27.984 25.581 51.979 1.00 0.00 H -ATOM 2377 HG LEU A 151 29.162 23.447 53.797 1.00 0.00 H -ATOM 2378 HD11 LEU A 151 26.899 22.394 52.461 1.00 0.00 H -ATOM 2379 HD12 LEU A 151 26.993 22.921 54.127 1.00 0.00 H -ATOM 2380 HD13 LEU A 151 26.428 24.026 52.881 1.00 0.00 H -ATOM 2381 HD21 LEU A 151 28.667 22.215 51.252 1.00 0.00 H -ATOM 2382 HD22 LEU A 151 29.658 23.620 50.959 1.00 0.00 H -ATOM 2383 HD23 LEU A 151 30.179 22.406 52.112 1.00 0.00 H -ATOM 2384 N ASP A 152 30.419 27.648 54.338 1.00 22.47 N -ATOM 2385 CA ASP A 152 31.191 28.886 54.163 1.00 24.93 C -ATOM 2386 C ASP A 152 32.033 28.813 52.868 1.00 25.34 C -ATOM 2387 O ASP A 152 31.864 27.881 52.078 1.00 21.30 O -ATOM 2388 CB ASP A 152 32.023 29.262 55.423 1.00 24.77 C -ATOM 2389 CG ASP A 152 33.119 28.288 55.880 1.00 28.92 C -ATOM 2390 OD1 ASP A 152 33.523 27.412 55.083 1.00 24.95 O -ATOM 2391 OD2 ASP A 152 33.585 28.476 57.025 1.00 25.10 O -ATOM 2392 H ASP A 152 30.881 26.910 54.852 1.00 0.00 H -ATOM 2393 HA ASP A 152 30.493 29.708 54.007 1.00 0.00 H -ATOM 2394 HB3 ASP A 152 31.322 29.354 56.251 1.00 0.00 H -ATOM 2395 HB2 ASP A 152 32.466 30.246 55.298 1.00 0.00 H -ATOM 2396 N GLU A 153 32.937 29.789 52.670 1.00 27.24 N -ATOM 2397 CA GLU A 153 33.823 29.874 51.506 1.00 27.69 C -ATOM 2398 C GLU A 153 34.865 28.739 51.412 1.00 28.35 C -ATOM 2399 O GLU A 153 35.282 28.421 50.299 1.00 26.01 O -ATOM 2400 CB GLU A 153 34.464 31.282 51.394 1.00 27.30 C -ATOM 2401 CG GLU A 153 35.604 31.671 52.372 1.00 33.54 C -ATOM 2402 CD GLU A 153 35.153 32.276 53.706 1.00 43.31 C -ATOM 2403 OE1 GLU A 153 35.726 33.323 54.073 1.00 48.34 O -ATOM 2404 OE2 GLU A 153 34.245 31.698 54.339 1.00 42.31 O -ATOM 2405 H GLU A 153 33.074 30.504 53.375 1.00 0.00 H -ATOM 2406 HA GLU A 153 33.176 29.762 50.635 1.00 0.00 H -ATOM 2407 HB3 GLU A 153 33.673 32.032 51.448 1.00 0.00 H -ATOM 2408 HB2 GLU A 153 34.856 31.378 50.380 1.00 0.00 H -ATOM 2409 HG3 GLU A 153 36.226 32.418 51.877 1.00 0.00 H -ATOM 2410 HG2 GLU A 153 36.269 30.832 52.569 1.00 0.00 H -ATOM 2411 N LYS A 154 35.237 28.135 52.554 1.00 27.35 N -ATOM 2412 CA LYS A 154 36.155 26.993 52.637 1.00 27.62 C -ATOM 2413 C LYS A 154 35.432 25.632 52.618 1.00 28.55 C -ATOM 2414 O LYS A 154 36.092 24.609 52.806 1.00 27.91 O -ATOM 2415 CB LYS A 154 37.044 27.140 53.890 1.00 29.38 C -ATOM 2416 CG LYS A 154 37.970 28.366 53.829 0.50 28.35 C -ATOM 2417 CD LYS A 154 39.062 28.338 54.905 0.50 29.20 C -ATOM 2418 CE LYS A 154 39.981 29.565 54.832 0.50 32.08 C -ATOM 2419 NZ LYS A 154 41.059 29.485 55.831 0.50 33.33 N -ATOM 2420 H LYS A 154 34.822 28.430 53.429 1.00 0.00 H -ATOM 2421 HA LYS A 154 36.812 26.996 51.765 1.00 0.00 H -ATOM 2422 HB3 LYS A 154 37.671 26.254 53.991 1.00 0.00 H -ATOM 2423 HB2 LYS A 154 36.429 27.181 54.792 1.00 0.00 H -ATOM 2424 HG3 LYS A 154 37.376 29.272 53.946 1.00 0.00 H -ATOM 2425 HG2 LYS A 154 38.434 28.426 52.844 1.00 0.00 H -ATOM 2426 HD3 LYS A 154 39.656 27.429 54.796 1.00 0.00 H -ATOM 2427 HD2 LYS A 154 38.597 28.285 55.891 1.00 0.00 H -ATOM 2428 HE3 LYS A 154 39.407 30.477 55.000 1.00 0.00 H -ATOM 2429 HE2 LYS A 154 40.430 29.644 53.841 1.00 0.00 H -ATOM 2430 HZ1 LYS A 154 40.658 29.436 56.757 1.00 0.00 H -ATOM 2431 HZ2 LYS A 154 41.617 28.660 55.661 1.00 0.00 H -ATOM 2432 HZ3 LYS A 154 41.644 30.307 55.762 1.00 0.00 H -ATOM 2433 N PHE A 155 34.106 25.634 52.385 1.00 27.86 N -ATOM 2434 CA PHE A 155 33.209 24.471 52.346 1.00 27.71 C -ATOM 2435 C PHE A 155 33.045 23.781 53.717 1.00 26.44 C -ATOM 2436 O PHE A 155 32.649 22.615 53.762 1.00 28.04 O -ATOM 2437 CB PHE A 155 33.609 23.466 51.233 1.00 28.85 C -ATOM 2438 CG PHE A 155 33.685 24.050 49.835 1.00 28.76 C -ATOM 2439 CD1 PHE A 155 32.509 24.238 49.079 1.00 31.53 C -ATOM 2440 CD2 PHE A 155 34.907 24.550 49.338 1.00 29.68 C -ATOM 2441 CE1 PHE A 155 32.580 24.842 47.831 1.00 30.53 C -ATOM 2442 CE2 PHE A 155 34.954 25.164 48.094 1.00 31.76 C -ATOM 2443 CZ PHE A 155 33.796 25.301 47.340 1.00 31.17 C -ATOM 2444 H PHE A 155 33.648 26.526 52.254 1.00 0.00 H -ATOM 2445 HA PHE A 155 32.223 24.866 52.097 1.00 0.00 H -ATOM 2446 HB3 PHE A 155 32.888 22.647 51.201 1.00 0.00 H -ATOM 2447 HB2 PHE A 155 34.566 22.997 51.464 1.00 0.00 H -ATOM 2448 HD1 PHE A 155 31.555 23.907 49.462 1.00 0.00 H -ATOM 2449 HD2 PHE A 155 35.812 24.456 49.920 1.00 0.00 H -ATOM 2450 HE1 PHE A 155 31.685 24.978 47.245 1.00 0.00 H -ATOM 2451 HE2 PHE A 155 35.893 25.538 47.713 1.00 0.00 H -ATOM 2452 HZ PHE A 155 33.836 25.784 46.375 1.00 0.00 H -ATOM 2453 N THR A 156 33.331 24.511 54.811 1.00 25.05 N -ATOM 2454 CA THR A 156 33.151 24.027 56.174 1.00 24.27 C -ATOM 2455 C THR A 156 31.661 24.082 56.540 1.00 23.86 C -ATOM 2456 O THR A 156 31.067 25.162 56.506 1.00 21.43 O -ATOM 2457 CB THR A 156 33.939 24.851 57.224 1.00 24.96 C -ATOM 2458 CG2 THR A 156 33.809 24.339 58.668 1.00 23.33 C -ATOM 2459 OG1 THR A 156 35.312 24.852 56.888 1.00 24.67 O -ATOM 2460 H THR A 156 33.602 25.483 54.715 1.00 0.00 H -ATOM 2461 HA THR A 156 33.513 23.002 56.212 1.00 0.00 H -ATOM 2462 HB THR A 156 33.603 25.884 57.213 1.00 0.00 H -ATOM 2463 HG21 THR A 156 34.445 24.914 59.341 1.00 0.00 H -ATOM 2464 HG22 THR A 156 32.787 24.419 59.039 1.00 0.00 H -ATOM 2465 HG23 THR A 156 34.110 23.294 58.743 1.00 0.00 H -ATOM 2466 HG1 THR A 156 35.414 25.315 56.053 1.00 0.00 H -ATOM 2467 N VAL A 157 31.095 22.910 56.861 1.00 23.52 N -ATOM 2468 CA VAL A 157 29.684 22.768 57.195 1.00 24.91 C -ATOM 2469 C VAL A 157 29.462 23.177 58.662 1.00 24.61 C -ATOM 2470 O VAL A 157 30.045 22.566 59.557 1.00 23.83 O -ATOM 2471 CB VAL A 157 29.166 21.318 56.998 1.00 23.09 C -ATOM 2472 CG1 VAL A 157 27.656 21.191 57.279 1.00 28.13 C -ATOM 2473 CG2 VAL A 157 29.457 20.787 55.585 1.00 24.44 C -ATOM 2474 H VAL A 157 31.655 22.068 56.879 1.00 0.00 H -ATOM 2475 HA VAL A 157 29.110 23.413 56.531 1.00 0.00 H -ATOM 2476 HB VAL A 157 29.683 20.657 57.692 1.00 0.00 H -ATOM 2477 HG11 VAL A 157 27.280 20.212 56.984 1.00 0.00 H -ATOM 2478 HG12 VAL A 157 27.419 21.326 58.335 1.00 0.00 H -ATOM 2479 HG13 VAL A 157 27.092 21.933 56.712 1.00 0.00 H -ATOM 2480 HG21 VAL A 157 29.104 19.762 55.479 1.00 0.00 H -ATOM 2481 HG22 VAL A 157 28.957 21.382 54.823 1.00 0.00 H -ATOM 2482 HG23 VAL A 157 30.524 20.786 55.364 1.00 0.00 H -ATOM 2483 N LYS A 158 28.619 24.198 58.859 1.00 24.35 N -ATOM 2484 CA LYS A 158 28.167 24.682 60.157 1.00 24.95 C -ATOM 2485 C LYS A 158 26.753 24.145 60.390 1.00 25.32 C -ATOM 2486 O LYS A 158 25.900 24.310 59.518 1.00 24.40 O -ATOM 2487 CB LYS A 158 28.100 26.228 60.177 1.00 26.06 C -ATOM 2488 CG LYS A 158 29.349 26.976 59.694 1.00 31.34 C -ATOM 2489 CD LYS A 158 30.603 26.858 60.554 1.00 32.03 C -ATOM 2490 CE LYS A 158 31.749 27.663 59.915 1.00 28.04 C -ATOM 2491 NZ LYS A 158 32.961 27.669 60.745 1.00 26.07 N -ATOM 2492 H LYS A 158 28.190 24.641 58.054 1.00 0.00 H -ATOM 2493 HA LYS A 158 28.832 24.345 60.947 1.00 0.00 H -ATOM 2494 HB3 LYS A 158 27.841 26.569 61.179 1.00 0.00 H -ATOM 2495 HB2 LYS A 158 27.280 26.559 59.537 1.00 0.00 H -ATOM 2496 HG3 LYS A 158 29.097 28.034 59.622 1.00 0.00 H -ATOM 2497 HG2 LYS A 158 29.594 26.640 58.688 1.00 0.00 H -ATOM 2498 HD3 LYS A 158 30.875 25.807 60.633 1.00 0.00 H -ATOM 2499 HD2 LYS A 158 30.400 27.213 61.565 1.00 0.00 H -ATOM 2500 HE3 LYS A 158 31.445 28.698 59.749 1.00 0.00 H -ATOM 2501 HE2 LYS A 158 31.999 27.243 58.939 1.00 0.00 H -ATOM 2502 HZ1 LYS A 158 32.764 28.096 61.643 1.00 0.00 H -ATOM 2503 HZ2 LYS A 158 33.259 26.712 60.894 1.00 0.00 H -ATOM 2504 HZ3 LYS A 158 33.690 28.185 60.273 1.00 0.00 H -ATOM 2505 N VAL A 159 26.502 23.600 61.588 1.00 24.67 N -ATOM 2506 CA VAL A 159 25.150 23.395 62.102 1.00 22.55 C -ATOM 2507 C VAL A 159 24.553 24.777 62.431 1.00 21.02 C -ATOM 2508 O VAL A 159 25.084 25.474 63.294 1.00 21.28 O -ATOM 2509 CB VAL A 159 25.145 22.509 63.379 1.00 25.22 C -ATOM 2510 CG1 VAL A 159 23.765 22.413 64.059 1.00 23.01 C -ATOM 2511 CG2 VAL A 159 25.656 21.090 63.074 1.00 27.05 C -ATOM 2512 H VAL A 159 27.257 23.454 62.246 1.00 0.00 H -ATOM 2513 HA VAL A 159 24.544 22.906 61.336 1.00 0.00 H -ATOM 2514 HB VAL A 159 25.835 22.943 64.106 1.00 0.00 H -ATOM 2515 HG11 VAL A 159 23.793 21.718 64.896 1.00 0.00 H -ATOM 2516 HG12 VAL A 159 23.437 23.371 64.464 1.00 0.00 H -ATOM 2517 HG13 VAL A 159 23.003 22.061 63.363 1.00 0.00 H -ATOM 2518 HG21 VAL A 159 25.689 20.481 63.977 1.00 0.00 H -ATOM 2519 HG22 VAL A 159 25.007 20.589 62.356 1.00 0.00 H -ATOM 2520 HG23 VAL A 159 26.663 21.100 62.657 1.00 0.00 H -ATOM 2521 N ALA A 160 23.505 25.153 61.692 1.00 19.80 N -ATOM 2522 CA ALA A 160 22.828 26.445 61.776 1.00 20.33 C -ATOM 2523 C ALA A 160 21.351 26.221 62.135 1.00 21.57 C -ATOM 2524 O ALA A 160 21.010 25.119 62.560 1.00 20.68 O -ATOM 2525 CB ALA A 160 23.033 27.152 60.431 1.00 23.31 C -ATOM 2526 H ALA A 160 23.121 24.513 61.010 1.00 0.00 H -ATOM 2527 HA ALA A 160 23.258 27.063 62.566 1.00 0.00 H -ATOM 2528 HB1 ALA A 160 22.606 28.152 60.426 1.00 0.00 H -ATOM 2529 HB2 ALA A 160 24.094 27.257 60.200 1.00 0.00 H -ATOM 2530 HB3 ALA A 160 22.582 26.581 59.622 1.00 0.00 H -ATOM 2531 N ASH A 161 20.499 27.255 62.008 1.00 20.74 N -ATOM 2532 CA ASH A 161 19.069 27.224 62.361 1.00 20.59 C -ATOM 2533 C ASH A 161 18.860 26.848 63.844 1.00 21.42 C -ATOM 2534 O ASH A 161 18.170 25.878 64.155 1.00 20.90 O -ATOM 2535 CB ASH A 161 18.279 26.309 61.388 1.00 22.03 C -ATOM 2536 CG ASH A 161 16.770 26.295 61.641 1.00 24.19 C -ATOM 2537 OD1 ASH A 161 16.095 27.311 61.719 1.00 20.68 O -ATOM 2538 OD2 ASH A 161 16.285 25.042 61.867 1.00 29.15 O -ATOM 2539 H ASH A 161 20.835 28.130 61.630 1.00 0.00 H -ATOM 2540 HA ASH A 161 18.709 28.243 62.231 1.00 0.00 H -ATOM 2541 HB3 ASH A 161 18.658 25.294 61.459 1.00 0.00 H -ATOM 2542 HB2 ASH A 161 18.423 26.627 60.359 1.00 0.00 H -ATOM 2543 HD2 ASH A 161 15.342 25.029 62.056 1.00 0.00 H -ATOM 2544 N PHE A 162 19.498 27.597 64.745 1.00 19.20 N -ATOM 2545 CA PHE A 162 19.340 27.382 66.175 1.00 20.98 C -ATOM 2546 C PHE A 162 19.625 28.701 66.888 1.00 21.15 C -ATOM 2547 O PHE A 162 20.335 29.564 66.368 1.00 20.99 O -ATOM 2548 CB PHE A 162 20.224 26.203 66.657 1.00 21.00 C -ATOM 2549 CG PHE A 162 21.688 26.516 66.907 1.00 22.22 C -ATOM 2550 CD1 PHE A 162 22.084 27.045 68.152 1.00 18.37 C -ATOM 2551 CD2 PHE A 162 22.620 26.481 65.850 1.00 25.45 C -ATOM 2552 CE1 PHE A 162 23.381 27.485 68.340 1.00 23.34 C -ATOM 2553 CE2 PHE A 162 23.917 26.929 66.061 1.00 24.47 C -ATOM 2554 CZ PHE A 162 24.296 27.425 67.301 1.00 25.01 C -ATOM 2555 H PHE A 162 20.082 28.371 64.465 1.00 0.00 H -ATOM 2556 HA PHE A 162 18.295 27.135 66.363 1.00 0.00 H -ATOM 2557 HB3 PHE A 162 20.163 25.372 65.956 1.00 0.00 H -ATOM 2558 HB2 PHE A 162 19.805 25.818 67.586 1.00 0.00 H -ATOM 2559 HD1 PHE A 162 21.373 27.143 68.957 1.00 0.00 H -ATOM 2560 HD2 PHE A 162 22.326 26.125 64.874 1.00 0.00 H -ATOM 2561 HE1 PHE A 162 23.662 27.898 69.295 1.00 0.00 H -ATOM 2562 HE2 PHE A 162 24.635 26.921 65.257 1.00 0.00 H -ATOM 2563 HZ PHE A 162 25.301 27.789 67.456 1.00 0.00 H -ATOM 2564 N GLY A 163 19.053 28.805 68.093 1.00 23.44 N -ATOM 2565 CA GLY A 163 19.132 29.982 68.935 1.00 21.93 C -ATOM 2566 C GLY A 163 18.399 31.139 68.255 1.00 20.89 C -ATOM 2567 O GLY A 163 17.242 31.004 67.859 1.00 19.62 O -ATOM 2568 H GLY A 163 18.486 28.039 68.433 1.00 0.00 H -ATOM 2569 HA3 GLY A 163 20.172 30.228 69.162 1.00 0.00 H -ATOM 2570 HA2 GLY A 163 18.633 29.727 69.863 1.00 0.00 H -ATOM 2571 N LEU A 164 19.095 32.273 68.114 1.00 22.37 N -ATOM 2572 CA LEU A 164 18.609 33.470 67.433 1.00 23.03 C -ATOM 2573 C LEU A 164 18.478 33.315 65.902 1.00 22.96 C -ATOM 2574 O LEU A 164 17.777 34.118 65.288 1.00 24.86 O -ATOM 2575 CB LEU A 164 19.524 34.654 67.799 1.00 24.21 C -ATOM 2576 CG LEU A 164 19.679 34.911 69.314 1.00 26.20 C -ATOM 2577 CD1 LEU A 164 20.625 36.094 69.559 1.00 22.16 C -ATOM 2578 CD2 LEU A 164 18.333 35.116 70.034 1.00 25.26 C -ATOM 2579 H LEU A 164 20.046 32.317 68.456 1.00 0.00 H -ATOM 2580 HA LEU A 164 17.610 33.674 67.814 1.00 0.00 H -ATOM 2581 HB3 LEU A 164 19.133 35.560 67.340 1.00 0.00 H -ATOM 2582 HB2 LEU A 164 20.510 34.492 67.362 1.00 0.00 H -ATOM 2583 HG LEU A 164 20.164 34.041 69.758 1.00 0.00 H -ATOM 2584 HD11 LEU A 164 21.273 35.910 70.416 1.00 0.00 H -ATOM 2585 HD12 LEU A 164 21.262 36.289 68.699 1.00 0.00 H -ATOM 2586 HD13 LEU A 164 20.063 37.006 69.748 1.00 0.00 H -ATOM 2587 HD21 LEU A 164 18.411 35.857 70.830 1.00 0.00 H -ATOM 2588 HD22 LEU A 164 17.551 35.451 69.353 1.00 0.00 H -ATOM 2589 HD23 LEU A 164 17.992 34.190 70.495 1.00 0.00 H -ATOM 2590 N ALA A 165 19.110 32.280 65.318 1.00 21.53 N -ATOM 2591 CA ALA A 165 18.994 31.911 63.906 1.00 23.57 C -ATOM 2592 C ALA A 165 17.843 30.923 63.622 1.00 22.82 C -ATOM 2593 O ALA A 165 17.668 30.564 62.460 1.00 23.51 O -ATOM 2594 CB ALA A 165 20.333 31.315 63.439 1.00 22.74 C -ATOM 2595 H ALA A 165 19.669 31.660 65.889 1.00 0.00 H -ATOM 2596 HA ALA A 165 18.808 32.810 63.316 1.00 0.00 H -ATOM 2597 HB1 ALA A 165 20.363 31.214 62.353 1.00 0.00 H -ATOM 2598 HB2 ALA A 165 21.169 31.949 63.731 1.00 0.00 H -ATOM 2599 HB3 ALA A 165 20.509 30.326 63.862 1.00 0.00 H -ATOM 2600 N ARG A 166 17.091 30.482 64.648 1.00 24.15 N -ATOM 2601 CA ARG A 166 15.980 29.531 64.516 1.00 23.39 C -ATOM 2602 C ARG A 166 14.804 30.120 63.707 1.00 21.48 C -ATOM 2603 O ARG A 166 14.340 31.211 64.034 1.00 21.07 O -ATOM 2604 CB ARG A 166 15.535 29.085 65.927 1.00 24.23 C -ATOM 2605 CG ARG A 166 14.419 28.024 65.948 1.00 26.24 C -ATOM 2606 CD ARG A 166 13.703 27.910 67.299 1.00 28.40 C -ATOM 2607 NE ARG A 166 12.790 26.760 67.305 1.00 31.70 N -ATOM 2608 CZ ARG A 166 11.664 26.611 68.022 1.00 33.17 C -ATOM 2609 NH1 ARG A 166 11.233 27.550 68.875 1.00 33.62 N -ATOM 2610 NH2 ARG A 166 10.957 25.485 67.873 1.00 32.07 N -ATOM 2611 H ARG A 166 17.282 30.815 65.583 1.00 0.00 H -ATOM 2612 HA ARG A 166 16.363 28.653 63.994 1.00 0.00 H -ATOM 2613 HB3 ARG A 166 15.202 29.961 66.482 1.00 0.00 H -ATOM 2614 HB2 ARG A 166 16.393 28.697 66.475 1.00 0.00 H -ATOM 2615 HG3 ARG A 166 14.749 27.060 65.561 1.00 0.00 H -ATOM 2616 HG2 ARG A 166 13.639 28.356 65.265 1.00 0.00 H -ATOM 2617 HD3 ARG A 166 13.037 28.772 67.350 1.00 0.00 H -ATOM 2618 HD2 ARG A 166 14.356 27.977 68.169 1.00 0.00 H -ATOM 2619 HE ARG A 166 13.089 25.969 66.744 1.00 0.00 H -ATOM 2620 HH12 ARG A 166 10.380 27.421 69.398 1.00 0.00 H -ATOM 2621 HH11 ARG A 166 11.772 28.400 69.021 1.00 0.00 H -ATOM 2622 HH22 ARG A 166 10.102 25.339 68.389 1.00 0.00 H -ATOM 2623 HH21 ARG A 166 11.280 24.771 67.234 1.00 0.00 H -ATOM 2624 N ASP A 167 14.327 29.370 62.699 1.00 22.80 N -ATOM 2625 CA ASP A 167 13.202 29.738 61.835 1.00 23.17 C -ATOM 2626 C ASP A 167 12.787 28.526 60.967 1.00 22.36 C -ATOM 2627 O ASP A 167 13.423 27.474 61.011 1.00 20.49 O -ATOM 2628 CB ASP A 167 13.545 30.968 60.942 1.00 22.29 C -ATOM 2629 CG ASP A 167 12.356 31.878 60.623 1.00 23.03 C -ATOM 2630 OD1 ASP A 167 12.617 33.019 60.192 1.00 23.65 O -ATOM 2631 OD2 ASP A 167 11.199 31.425 60.750 1.00 19.16 O -ATOM 2632 H ASP A 167 14.781 28.495 62.468 1.00 0.00 H -ATOM 2633 HA ASP A 167 12.362 29.964 62.495 1.00 0.00 H -ATOM 2634 HB3 ASP A 167 13.975 30.641 59.995 1.00 0.00 H -ATOM 2635 HB2 ASP A 167 14.298 31.586 61.430 1.00 0.00 H -ATOM 2636 N MET A 168 11.732 28.708 60.160 1.00 23.80 N -ATOM 2637 CA MET A 168 11.387 27.838 59.038 1.00 25.62 C -ATOM 2638 C MET A 168 11.897 28.505 57.756 1.00 23.75 C -ATOM 2639 O MET A 168 11.352 29.534 57.357 1.00 18.82 O -ATOM 2640 CB MET A 168 9.863 27.654 58.946 1.00 25.35 C -ATOM 2641 CG MET A 168 9.221 27.003 60.172 1.00 33.11 C -ATOM 2642 SD MET A 168 7.462 26.652 59.928 1.00 34.46 S -ATOM 2643 CE MET A 168 6.783 28.329 59.831 1.00 37.41 C -ATOM 2644 H MET A 168 11.253 29.601 60.195 1.00 0.00 H -ATOM 2645 HA MET A 168 11.845 26.853 59.146 1.00 0.00 H -ATOM 2646 HB3 MET A 168 9.627 27.052 58.067 1.00 0.00 H -ATOM 2647 HB2 MET A 168 9.391 28.622 58.782 1.00 0.00 H -ATOM 2648 HG3 MET A 168 9.334 27.636 61.052 1.00 0.00 H -ATOM 2649 HG2 MET A 168 9.725 26.062 60.394 1.00 0.00 H -ATOM 2650 HE1 MET A 168 5.695 28.301 59.806 1.00 0.00 H -ATOM 2651 HE2 MET A 168 7.093 28.919 60.693 1.00 0.00 H -ATOM 2652 HE3 MET A 168 7.120 28.825 58.923 1.00 0.00 H -ATOM 2653 N TYR A 169 12.922 27.903 57.140 1.00 24.16 N -ATOM 2654 CA TYR A 169 13.537 28.364 55.893 1.00 27.37 C -ATOM 2655 C TYR A 169 13.034 27.596 54.655 1.00 29.84 C -ATOM 2656 O TYR A 169 13.394 27.985 53.545 1.00 29.46 O -ATOM 2657 CB TYR A 169 15.070 28.281 56.028 1.00 25.36 C -ATOM 2658 CG TYR A 169 15.643 29.182 57.106 1.00 23.59 C -ATOM 2659 CD1 TYR A 169 15.767 30.565 56.859 1.00 21.21 C -ATOM 2660 CD2 TYR A 169 16.052 28.653 58.349 1.00 23.73 C -ATOM 2661 CE1 TYR A 169 16.303 31.417 57.841 1.00 25.89 C -ATOM 2662 CE2 TYR A 169 16.601 29.505 59.325 1.00 20.89 C -ATOM 2663 CZ TYR A 169 16.728 30.882 59.070 1.00 22.11 C -ATOM 2664 OH TYR A 169 17.289 31.694 60.006 1.00 22.85 O -ATOM 2665 H TYR A 169 13.325 27.061 57.537 1.00 0.00 H -ATOM 2666 HA TYR A 169 13.281 29.411 55.724 1.00 0.00 H -ATOM 2667 HB3 TYR A 169 15.529 28.582 55.087 1.00 0.00 H -ATOM 2668 HB2 TYR A 169 15.390 27.254 56.204 1.00 0.00 H -ATOM 2669 HD1 TYR A 169 15.458 30.974 55.910 1.00 0.00 H -ATOM 2670 HD2 TYR A 169 15.963 27.596 58.552 1.00 0.00 H -ATOM 2671 HE1 TYR A 169 16.402 32.474 57.641 1.00 0.00 H -ATOM 2672 HE2 TYR A 169 16.945 29.103 60.264 1.00 0.00 H -ATOM 2673 HH TYR A 169 17.498 31.233 60.827 1.00 0.00 H -ATOM 2674 N ASP A 170 12.193 26.563 54.848 1.00 32.89 N -ATOM 2675 CA ASP A 170 11.484 25.860 53.779 1.00 33.69 C -ATOM 2676 C ASP A 170 10.221 25.239 54.393 1.00 34.77 C -ATOM 2677 O ASP A 170 10.275 24.125 54.912 1.00 38.57 O -ATOM 2678 CB ASP A 170 12.373 24.834 53.027 1.00 32.78 C -ATOM 2679 CG ASP A 170 11.722 24.201 51.784 1.00 35.21 C -ATOM 2680 OD1 ASP A 170 10.525 24.455 51.526 1.00 35.06 O -ATOM 2681 OD2 ASP A 170 12.453 23.452 51.103 1.00 38.90 O -ATOM 2682 H ASP A 170 11.953 26.292 55.791 1.00 0.00 H -ATOM 2683 HA ASP A 170 11.160 26.609 53.054 1.00 0.00 H -ATOM 2684 HB3 ASP A 170 12.672 24.037 53.709 1.00 0.00 H -ATOM 2685 HB2 ASP A 170 13.277 25.343 52.695 1.00 0.00 H -ATOM 2686 N LYS A 171 9.111 25.991 54.305 1.00 37.28 N -ATOM 2687 CA LYS A 171 7.808 25.682 54.898 1.00 38.56 C -ATOM 2688 C LYS A 171 7.076 24.442 54.342 1.00 38.53 C -ATOM 2689 O LYS A 171 6.105 24.027 54.976 1.00 37.35 O -ATOM 2690 CB LYS A 171 6.916 26.937 54.828 1.00 39.85 C -ATOM 2691 CG LYS A 171 7.420 28.081 55.729 1.00 42.70 C -ATOM 2692 CD LYS A 171 6.479 29.294 55.784 1.00 44.21 C -ATOM 2693 CE LYS A 171 6.335 30.031 54.443 1.00 49.04 C -ATOM 2694 NZ LYS A 171 5.465 31.212 54.574 1.00 46.82 N -ATOM 2695 H LYS A 171 9.170 26.879 53.829 1.00 0.00 H -ATOM 2696 HA LYS A 171 7.985 25.475 55.953 1.00 0.00 H -ATOM 2697 HB3 LYS A 171 5.904 26.685 55.150 1.00 0.00 H -ATOM 2698 HB2 LYS A 171 6.833 27.269 53.792 1.00 0.00 H -ATOM 2699 HG3 LYS A 171 8.409 28.408 55.404 1.00 0.00 H -ATOM 2700 HG2 LYS A 171 7.553 27.701 56.742 1.00 0.00 H -ATOM 2701 HD3 LYS A 171 6.853 29.987 56.536 1.00 0.00 H -ATOM 2702 HD2 LYS A 171 5.497 28.972 56.134 1.00 0.00 H -ATOM 2703 HE3 LYS A 171 5.908 29.377 53.683 1.00 0.00 H -ATOM 2704 HE2 LYS A 171 7.312 30.355 54.082 1.00 0.00 H -ATOM 2705 HZ1 LYS A 171 5.861 31.852 55.247 1.00 0.00 H -ATOM 2706 HZ2 LYS A 171 5.388 31.674 53.679 1.00 0.00 H -ATOM 2707 HZ3 LYS A 171 4.547 30.925 54.882 1.00 0.00 H -ATOM 2708 N GLU A 172 7.541 23.849 53.221 1.00 38.11 N -ATOM 2709 CA GLU A 172 7.009 22.592 52.669 1.00 37.66 C -ATOM 2710 C GLU A 172 7.081 21.423 53.671 1.00 36.02 C -ATOM 2711 O GLU A 172 6.150 20.622 53.739 1.00 36.08 O -ATOM 2712 CB GLU A 172 7.739 22.230 51.349 1.00 39.26 C -ATOM 2713 CG GLU A 172 7.249 20.917 50.682 1.00 41.02 C -ATOM 2714 CD GLU A 172 8.046 20.489 49.447 1.00 43.14 C -ATOM 2715 OE1 GLU A 172 8.537 21.380 48.721 1.00 47.19 O -ATOM 2716 OE2 GLU A 172 8.145 19.257 49.247 1.00 48.12 O -ATOM 2717 H GLU A 172 8.350 24.233 52.748 1.00 0.00 H -ATOM 2718 HA GLU A 172 5.956 22.760 52.437 1.00 0.00 H -ATOM 2719 HB3 GLU A 172 8.812 22.159 51.538 1.00 0.00 H -ATOM 2720 HB2 GLU A 172 7.619 23.054 50.644 1.00 0.00 H -ATOM 2721 HG3 GLU A 172 6.201 21.013 50.398 1.00 0.00 H -ATOM 2722 HG2 GLU A 172 7.306 20.082 51.380 1.00 0.00 H -ATOM 2723 N TYR A 173 8.193 21.361 54.418 1.00 34.63 N -ATOM 2724 CA TYR A 173 8.549 20.250 55.295 1.00 33.62 C -ATOM 2725 C TYR A 173 8.120 20.444 56.757 1.00 32.54 C -ATOM 2726 O TYR A 173 8.556 19.655 57.590 1.00 30.89 O -ATOM 2727 CB TYR A 173 10.064 19.996 55.155 1.00 33.50 C -ATOM 2728 CG TYR A 173 10.449 19.604 53.741 1.00 34.32 C -ATOM 2729 CD1 TYR A 173 11.082 20.536 52.893 1.00 36.60 C -ATOM 2730 CD2 TYR A 173 10.106 18.328 53.247 1.00 35.71 C -ATOM 2731 CE1 TYR A 173 11.366 20.193 51.558 1.00 34.30 C -ATOM 2732 CE2 TYR A 173 10.381 17.989 51.909 1.00 36.01 C -ATOM 2733 CZ TYR A 173 11.010 18.925 51.063 1.00 36.07 C -ATOM 2734 OH TYR A 173 11.266 18.609 49.761 1.00 35.03 O -ATOM 2735 H TYR A 173 8.895 22.080 54.311 1.00 0.00 H -ATOM 2736 HA TYR A 173 8.033 19.349 54.956 1.00 0.00 H -ATOM 2737 HB3 TYR A 173 10.386 19.198 55.821 1.00 0.00 H -ATOM 2738 HB2 TYR A 173 10.626 20.882 55.457 1.00 0.00 H -ATOM 2739 HD1 TYR A 173 11.334 21.522 53.256 1.00 0.00 H -ATOM 2740 HD2 TYR A 173 9.609 17.613 53.886 1.00 0.00 H -ATOM 2741 HE1 TYR A 173 11.835 20.916 50.908 1.00 0.00 H -ATOM 2742 HE2 TYR A 173 10.104 17.014 51.535 1.00 0.00 H -ATOM 2743 HH TYR A 173 10.660 17.941 49.428 1.00 0.00 H -ATOM 2744 N TYR A 174 7.269 21.442 57.050 1.00 29.90 N -ATOM 2745 CA TYR A 174 6.729 21.692 58.388 1.00 29.98 C -ATOM 2746 C TYR A 174 5.203 21.564 58.363 1.00 29.90 C -ATOM 2747 O TYR A 174 4.565 22.034 57.421 1.00 27.63 O -ATOM 2748 CB TYR A 174 7.157 23.083 58.882 1.00 26.55 C -ATOM 2749 CG TYR A 174 8.655 23.242 59.050 1.00 25.33 C -ATOM 2750 CD1 TYR A 174 9.438 23.626 57.946 1.00 24.34 C -ATOM 2751 CD2 TYR A 174 9.272 22.983 60.290 1.00 21.36 C -ATOM 2752 CE1 TYR A 174 10.833 23.738 58.066 1.00 26.93 C -ATOM 2753 CE2 TYR A 174 10.669 23.102 60.415 1.00 22.74 C -ATOM 2754 CZ TYR A 174 11.448 23.469 59.299 1.00 22.65 C -ATOM 2755 OH TYR A 174 12.801 23.558 59.398 1.00 23.98 O -ATOM 2756 H TYR A 174 6.924 22.041 56.312 1.00 0.00 H -ATOM 2757 HA TYR A 174 7.120 20.961 59.095 1.00 0.00 H -ATOM 2758 HB3 TYR A 174 6.694 23.269 59.848 1.00 0.00 H -ATOM 2759 HB2 TYR A 174 6.789 23.860 58.210 1.00 0.00 H -ATOM 2760 HD1 TYR A 174 8.962 23.805 56.997 1.00 0.00 H -ATOM 2761 HD2 TYR A 174 8.681 22.683 61.142 1.00 0.00 H -ATOM 2762 HE1 TYR A 174 11.434 24.018 57.213 1.00 0.00 H -ATOM 2763 HE2 TYR A 174 11.134 22.893 61.367 1.00 0.00 H -ATOM 2764 HH TYR A 174 13.099 23.462 60.317 1.00 0.00 H -ATOM 2765 N SER A 175 4.657 20.926 59.411 1.00 33.34 N -ATOM 2766 CA SER A 175 3.235 20.616 59.554 1.00 35.58 C -ATOM 2767 C SER A 175 2.772 20.914 60.984 1.00 36.74 C -ATOM 2768 O SER A 175 3.483 20.592 61.934 1.00 35.67 O -ATOM 2769 CB SER A 175 3.013 19.134 59.201 1.00 37.05 C -ATOM 2770 OG SER A 175 3.048 18.980 57.799 1.00 42.77 O -ATOM 2771 H SER A 175 5.256 20.574 60.147 1.00 0.00 H -ATOM 2772 HA SER A 175 2.640 21.240 58.883 1.00 0.00 H -ATOM 2773 HB3 SER A 175 2.034 18.794 59.544 1.00 0.00 H -ATOM 2774 HB2 SER A 175 3.759 18.489 59.668 1.00 0.00 H -ATOM 2775 HG SER A 175 3.898 19.295 57.478 1.00 0.00 H -ATOM 2776 N VAL A 176 1.582 21.521 61.105 1.00 39.25 N -ATOM 2777 CA VAL A 176 1.022 21.988 62.372 1.00 40.56 C -ATOM 2778 C VAL A 176 0.196 20.884 63.057 1.00 41.12 C -ATOM 2779 O VAL A 176 -0.765 20.429 62.439 1.00 41.18 O -ATOM 2780 CB VAL A 176 0.091 23.215 62.143 1.00 41.44 C -ATOM 2781 CG1 VAL A 176 -0.656 23.676 63.411 1.00 42.74 C -ATOM 2782 CG2 VAL A 176 0.873 24.409 61.575 1.00 42.10 C -ATOM 2783 H VAL A 176 1.037 21.725 60.280 1.00 0.00 H -ATOM 2784 HA VAL A 176 1.833 22.300 63.025 1.00 0.00 H -ATOM 2785 HB VAL A 176 -0.660 22.948 61.397 1.00 0.00 H -ATOM 2786 HG11 VAL A 176 -1.155 24.633 63.255 1.00 0.00 H -ATOM 2787 HG12 VAL A 176 -1.426 22.970 63.723 1.00 0.00 H -ATOM 2788 HG13 VAL A 176 0.047 23.794 64.232 1.00 0.00 H -ATOM 2789 HG21 VAL A 176 0.204 25.230 61.317 1.00 0.00 H -ATOM 2790 HG22 VAL A 176 1.577 24.780 62.318 1.00 0.00 H -ATOM 2791 HG23 VAL A 176 1.431 24.150 60.675 1.00 0.00 H -ATOM 2792 N HID A 177 0.567 20.547 64.311 1.00 41.00 N -ATOM 2793 CA HID A 177 -0.111 19.714 65.333 1.00 41.66 C -ATOM 2794 C HID A 177 0.909 19.354 66.453 1.00 41.11 C -ATOM 2795 O HID A 177 1.891 20.090 66.537 0.00 42.33 O -ATOM 2796 CB HID A 177 -1.003 18.593 64.726 0.00 42.30 C -ATOM 2797 CG HID A 177 -2.469 18.899 64.945 0.00 42.34 C -ATOM 2798 CD2 HID A 177 -3.388 19.553 64.153 0.00 42.25 C -ATOM 2799 ND1 HID A 177 -3.144 18.610 66.119 0.00 42.26 N -ATOM 2800 CE1 HID A 177 -4.379 19.102 66.004 0.00 42.25 C -ATOM 2801 NE2 HID A 177 -4.598 19.691 64.837 0.00 42.23 N -ATOM 2802 H HID A 177 1.405 20.987 64.669 1.00 0.00 H -ATOM 2803 HA HID A 177 -0.774 20.420 65.837 1.00 0.00 H -ATOM 2804 HB3 HID A 177 -0.747 17.596 65.037 1.00 0.00 H -ATOM 2805 HB2 HID A 177 -0.850 18.456 63.661 1.00 0.00 H -ATOM 2806 HD2 HID A 177 -3.267 19.962 63.161 1.00 0.00 H -ATOM 2807 HD1 HID A 177 -2.777 18.120 66.923 1.00 0.00 H -ATOM 2808 HE1 HID A 177 -5.125 19.024 66.782 1.00 0.00 H -ATOM 2809 N ASN A 178 0.789 18.367 67.374 1.00 74.05 N -ATOM 2810 CA ASN A 178 -0.188 17.307 67.701 1.00 62.87 C -ATOM 2811 C ASN A 178 -1.348 17.755 68.611 1.00 59.18 C -ATOM 2812 O ASN A 178 -2.245 16.942 68.822 1.00 59.42 O -ATOM 2813 CB ASN A 178 0.537 16.068 68.290 1.00 0.00 C -ATOM 2814 CG ASN A 178 1.588 15.459 67.350 1.00 0.00 C -ATOM 2815 OD1 ASN A 178 2.651 16.033 67.128 1.00 0.00 O -ATOM 2816 ND2 ASN A 178 1.297 14.276 66.807 1.00 0.00 N -ATOM 2817 HB2 ASN A 178 1.009 16.296 69.241 1.00 0.00 H -ATOM 2818 HB3 ASN A 178 -0.195 15.289 68.514 1.00 0.00 H -ATOM 2819 HD22 ASN A 178 1.980 13.809 66.229 1.00 0.00 H -ATOM 2820 HD21 ASN A 178 0.422 13.816 67.010 1.00 0.00 H -ATOM 2821 H ASN A 178 1.577 18.333 68.006 1.00 0.00 H -ATOM 2822 HA ASN A 178 -0.689 16.907 66.836 1.00 0.00 H -ATOM 2823 N LYS A 179 -1.374 19.028 69.043 1.00 61.02 N -ATOM 2824 CA LYS A 179 -2.544 19.729 69.613 1.00 50.85 C -ATOM 2825 C LYS A 179 -2.266 21.240 69.804 1.00 46.91 C -ATOM 2826 O LYS A 179 -3.151 21.970 70.246 1.00 43.18 O -ATOM 2827 CB LYS A 179 -3.050 19.063 70.932 1.00 0.00 C -ATOM 2828 CG LYS A 179 -4.442 19.547 71.397 1.00 0.00 C -ATOM 2829 CD LYS A 179 -5.169 18.565 72.328 1.00 0.00 C -ATOM 2830 CE LYS A 179 -6.578 19.059 72.693 1.00 0.00 C -ATOM 2831 NZ LYS A 179 -7.297 18.082 73.529 1.00 0.00 N -ATOM 2832 HB2 LYS A 179 -3.139 17.989 70.794 1.00 0.00 H -ATOM 2833 HB3 LYS A 179 -2.318 19.189 71.731 1.00 0.00 H -ATOM 2834 HG2 LYS A 179 -4.346 20.501 71.915 1.00 0.00 H -ATOM 2835 HG3 LYS A 179 -5.068 19.733 70.523 1.00 0.00 H -ATOM 2836 HD2 LYS A 179 -5.238 17.588 71.847 1.00 0.00 H -ATOM 2837 HD3 LYS A 179 -4.580 18.421 73.235 1.00 0.00 H -ATOM 2838 HE2 LYS A 179 -6.518 20.007 73.229 1.00 0.00 H -ATOM 2839 HE3 LYS A 179 -7.163 19.237 71.790 1.00 0.00 H -ATOM 2840 HZ1 LYS A 179 -6.783 17.926 74.384 1.00 0.00 H -ATOM 2841 HZ2 LYS A 179 -8.216 18.440 73.751 1.00 0.00 H -ATOM 2842 HZ3 LYS A 179 -7.389 17.210 73.027 1.00 0.00 H -ATOM 2843 H LYS A 179 -0.582 19.610 68.817 1.00 0.00 H -ATOM 2844 HA LYS A 179 -3.340 19.662 68.869 1.00 0.00 H -ATOM 2845 N THR A 180 -1.031 21.680 69.520 1.00 44.45 N -ATOM 2846 CA THR A 180 -0.399 22.829 70.168 1.00 43.20 C -ATOM 2847 C THR A 180 -0.160 24.042 69.247 1.00 43.73 C -ATOM 2848 O THR A 180 0.156 25.110 69.772 1.00 43.89 O -ATOM 2849 CB THR A 180 0.990 22.370 70.678 1.00 42.84 C -ATOM 2850 CG2 THR A 180 0.902 21.286 71.766 0.50 42.21 C -ATOM 2851 OG1 THR A 180 1.775 21.905 69.592 0.50 37.75 O -ATOM 2852 HA THR A 180 -0.994 23.167 71.019 1.00 0.00 H -ATOM 2853 HB THR A 180 1.523 23.219 71.110 1.00 0.00 H -ATOM 2854 HG21 THR A 180 1.893 20.933 72.052 1.00 0.00 H -ATOM 2855 HG22 THR A 180 0.428 21.683 72.664 1.00 0.00 H -ATOM 2856 HG23 THR A 180 0.313 20.427 71.449 1.00 0.00 H -ATOM 2857 HG1 THR A 180 2.513 21.385 69.926 1.00 0.00 H -ATOM 2858 H THR A 180 -0.367 21.058 69.085 1.00 0.00 H -ATOM 2859 N GLY A 181 -0.298 23.881 67.920 1.00 43.22 N -ATOM 2860 CA GLY A 181 -0.076 24.957 66.951 1.00 42.48 C -ATOM 2861 C GLY A 181 1.392 25.061 66.491 1.00 42.09 C -ATOM 2862 O GLY A 181 1.682 25.892 65.629 1.00 42.79 O -ATOM 2863 H GLY A 181 -0.564 22.977 67.556 1.00 0.00 H -ATOM 2864 HA3 GLY A 181 -0.385 25.919 67.362 1.00 0.00 H -ATOM 2865 HA2 GLY A 181 -0.719 24.780 66.091 1.00 0.00 H -ATOM 2866 N ALA A 182 2.307 24.237 67.039 1.00 40.33 N -ATOM 2867 CA ALA A 182 3.721 24.182 66.665 1.00 39.42 C -ATOM 2868 C ALA A 182 3.916 23.589 65.262 1.00 38.36 C -ATOM 2869 O ALA A 182 3.306 22.567 64.950 1.00 38.23 O -ATOM 2870 CB ALA A 182 4.479 23.341 67.705 1.00 38.63 C -ATOM 2871 H ALA A 182 2.011 23.570 67.737 1.00 0.00 H -ATOM 2872 HA ALA A 182 4.121 25.197 66.685 1.00 0.00 H -ATOM 2873 HB1 ALA A 182 5.547 23.310 67.488 1.00 0.00 H -ATOM 2874 HB2 ALA A 182 4.360 23.757 68.706 1.00 0.00 H -ATOM 2875 HB3 ALA A 182 4.117 22.311 67.731 1.00 0.00 H -ATOM 2876 N LYS A 183 4.783 24.231 64.464 1.00 37.49 N -ATOM 2877 CA LYS A 183 5.151 23.803 63.117 1.00 34.42 C -ATOM 2878 C LYS A 183 6.306 22.797 63.228 1.00 32.10 C -ATOM 2879 O LYS A 183 7.431 23.194 63.532 1.00 33.84 O -ATOM 2880 CB LYS A 183 5.562 25.024 62.269 1.00 35.96 C -ATOM 2881 CG LYS A 183 4.449 26.037 61.949 0.00 35.88 C -ATOM 2882 CD LYS A 183 4.172 27.044 63.077 0.00 36.10 C -ATOM 2883 CE LYS A 183 3.218 28.165 62.653 0.00 36.13 C -ATOM 2884 NZ LYS A 183 2.970 29.094 63.768 0.00 36.03 N -ATOM 2885 H LYS A 183 5.260 25.052 64.808 1.00 0.00 H -ATOM 2886 HA LYS A 183 4.296 23.324 62.634 1.00 0.00 H -ATOM 2887 HB3 LYS A 183 5.912 24.642 61.313 1.00 0.00 H -ATOM 2888 HB2 LYS A 183 6.417 25.540 62.710 1.00 0.00 H -ATOM 2889 HG3 LYS A 183 3.540 25.505 61.683 1.00 0.00 H -ATOM 2890 HG2 LYS A 183 4.727 26.586 61.052 1.00 0.00 H -ATOM 2891 HD3 LYS A 183 5.113 27.472 63.423 1.00 0.00 H -ATOM 2892 HD2 LYS A 183 3.733 26.531 63.931 1.00 0.00 H -ATOM 2893 HE3 LYS A 183 2.265 27.746 62.327 1.00 0.00 H -ATOM 2894 HE2 LYS A 183 3.634 28.723 61.812 1.00 0.00 H -ATOM 2895 HZ1 LYS A 183 3.841 29.512 64.063 1.00 0.00 H -ATOM 2896 HZ2 LYS A 183 2.331 29.818 63.470 1.00 0.00 H -ATOM 2897 HZ3 LYS A 183 2.563 28.586 64.541 1.00 0.00 H -ATOM 2898 N LEU A 184 5.983 21.512 63.035 1.00 29.39 N -ATOM 2899 CA LEU A 184 6.860 20.385 63.332 1.00 27.18 C -ATOM 2900 C LEU A 184 7.446 19.781 62.037 1.00 23.84 C -ATOM 2901 O LEU A 184 6.670 19.491 61.125 1.00 22.35 O -ATOM 2902 CB LEU A 184 6.006 19.320 64.056 1.00 26.76 C -ATOM 2903 CG LEU A 184 5.578 19.662 65.503 1.00 28.98 C -ATOM 2904 CD1 LEU A 184 4.898 18.443 66.157 1.00 30.48 C -ATOM 2905 CD2 LEU A 184 6.728 20.191 66.385 1.00 30.71 C -ATOM 2906 H LEU A 184 5.034 21.270 62.776 1.00 0.00 H -ATOM 2907 HA LEU A 184 7.646 20.725 63.999 1.00 0.00 H -ATOM 2908 HB3 LEU A 184 6.569 18.394 64.087 1.00 0.00 H -ATOM 2909 HB2 LEU A 184 5.119 19.085 63.466 1.00 0.00 H -ATOM 2910 HG LEU A 184 4.829 20.451 65.444 1.00 0.00 H -ATOM 2911 HD11 LEU A 184 3.959 18.719 66.629 1.00 0.00 H -ATOM 2912 HD12 LEU A 184 4.674 17.657 65.436 1.00 0.00 H -ATOM 2913 HD13 LEU A 184 5.515 17.996 66.936 1.00 0.00 H -ATOM 2914 HD21 LEU A 184 6.614 19.902 67.430 1.00 0.00 H -ATOM 2915 HD22 LEU A 184 7.697 19.817 66.054 1.00 0.00 H -ATOM 2916 HD23 LEU A 184 6.763 21.280 66.360 1.00 0.00 H -ATOM 2917 N PRO A 185 8.785 19.565 61.979 1.00 20.79 N -ATOM 2918 CA PRO A 185 9.446 18.875 60.854 1.00 20.41 C -ATOM 2919 C PRO A 185 9.303 17.337 60.935 1.00 19.46 C -ATOM 2920 O PRO A 185 10.283 16.643 61.200 1.00 17.63 O -ATOM 2921 CB PRO A 185 10.901 19.356 60.980 1.00 17.11 C -ATOM 2922 CG PRO A 185 11.112 19.474 62.480 1.00 18.46 C -ATOM 2923 CD PRO A 185 9.771 19.990 62.979 1.00 19.59 C -ATOM 2924 HA PRO A 185 9.036 19.207 59.907 1.00 0.00 H -ATOM 2925 HB3 PRO A 185 10.997 20.337 60.517 1.00 0.00 H -ATOM 2926 HB2 PRO A 185 11.630 18.701 60.502 1.00 0.00 H -ATOM 2927 HG3 PRO A 185 11.950 20.106 62.767 1.00 0.00 H -ATOM 2928 HG2 PRO A 185 11.286 18.484 62.897 1.00 0.00 H -ATOM 2929 HD2 PRO A 185 9.558 19.599 63.975 1.00 0.00 H -ATOM 2930 HD3 PRO A 185 9.781 21.080 63.025 1.00 0.00 H -ATOM 2931 N VAL A 186 8.068 16.841 60.752 1.00 19.42 N -ATOM 2932 CA VAL A 186 7.639 15.482 61.103 1.00 22.57 C -ATOM 2933 C VAL A 186 8.404 14.308 60.453 1.00 21.17 C -ATOM 2934 O VAL A 186 8.465 13.251 61.077 1.00 24.32 O -ATOM 2935 CB VAL A 186 6.121 15.272 60.859 1.00 19.67 C -ATOM 2936 CG1 VAL A 186 5.260 16.192 61.739 1.00 24.46 C -ATOM 2937 CG2 VAL A 186 5.691 15.369 59.389 1.00 27.24 C -ATOM 2938 H VAL A 186 7.320 17.480 60.518 1.00 0.00 H -ATOM 2939 HA VAL A 186 7.808 15.381 62.173 1.00 0.00 H -ATOM 2940 HB VAL A 186 5.872 14.260 61.178 1.00 0.00 H -ATOM 2941 HG11 VAL A 186 4.201 15.963 61.619 1.00 0.00 H -ATOM 2942 HG12 VAL A 186 5.503 16.073 62.795 1.00 0.00 H -ATOM 2943 HG13 VAL A 186 5.394 17.241 61.482 1.00 0.00 H -ATOM 2944 HG21 VAL A 186 4.612 15.243 59.315 1.00 0.00 H -ATOM 2945 HG22 VAL A 186 5.942 16.338 58.958 1.00 0.00 H -ATOM 2946 HG23 VAL A 186 6.144 14.592 58.775 1.00 0.00 H -ATOM 2947 N LYS A 187 8.996 14.503 59.261 1.00 22.89 N -ATOM 2948 CA LYS A 187 9.779 13.480 58.554 1.00 22.72 C -ATOM 2949 C LYS A 187 11.264 13.420 58.966 1.00 23.04 C -ATOM 2950 O LYS A 187 11.982 12.554 58.470 1.00 22.49 O -ATOM 2951 CB LYS A 187 9.610 13.662 57.036 1.00 23.75 C -ATOM 2952 CG LYS A 187 8.159 13.433 56.579 1.00 26.56 C -ATOM 2953 CD LYS A 187 8.037 13.330 55.061 1.00 25.77 C -ATOM 2954 CE LYS A 187 6.584 13.238 54.591 1.00 28.15 C -ATOM 2955 NZ LYS A 187 6.508 13.090 53.130 1.00 28.35 N -ATOM 2956 H LYS A 187 8.898 15.395 58.793 1.00 0.00 H -ATOM 2957 HA LYS A 187 9.371 12.499 58.801 1.00 0.00 H -ATOM 2958 HB3 LYS A 187 10.252 12.953 56.516 1.00 0.00 H -ATOM 2959 HB2 LYS A 187 9.948 14.650 56.727 1.00 0.00 H -ATOM 2960 HG3 LYS A 187 7.528 14.246 56.936 1.00 0.00 H -ATOM 2961 HG2 LYS A 187 7.767 12.521 57.031 1.00 0.00 H -ATOM 2962 HD3 LYS A 187 8.562 12.435 54.747 1.00 0.00 H -ATOM 2963 HD2 LYS A 187 8.537 14.175 54.585 1.00 0.00 H -ATOM 2964 HE3 LYS A 187 6.045 14.138 54.884 1.00 0.00 H -ATOM 2965 HE2 LYS A 187 6.078 12.391 55.056 1.00 0.00 H -ATOM 2966 HZ1 LYS A 187 6.915 12.206 52.854 1.00 0.00 H -ATOM 2967 HZ2 LYS A 187 5.538 13.104 52.846 1.00 0.00 H -ATOM 2968 HZ3 LYS A 187 7.010 13.843 52.675 1.00 0.00 H -ATOM 2969 N TRP A 188 11.693 14.301 59.881 1.00 22.62 N -ATOM 2970 CA TRP A 188 12.995 14.253 60.549 1.00 22.15 C -ATOM 2971 C TRP A 188 12.858 13.874 62.026 1.00 19.90 C -ATOM 2972 O TRP A 188 13.867 13.528 62.634 1.00 21.73 O -ATOM 2973 CB TRP A 188 13.711 15.607 60.410 1.00 22.90 C -ATOM 2974 CG TRP A 188 14.271 15.880 59.050 1.00 21.96 C -ATOM 2975 CD1 TRP A 188 15.571 15.749 58.701 1.00 20.76 C -ATOM 2976 CD2 TRP A 188 13.559 16.233 57.826 1.00 17.78 C -ATOM 2977 CE2 TRP A 188 14.500 16.267 56.753 1.00 20.91 C -ATOM 2978 CE3 TRP A 188 12.208 16.504 57.505 1.00 15.93 C -ATOM 2979 NE1 TRP A 188 15.710 15.994 57.351 1.00 21.52 N -ATOM 2980 CZ2 TRP A 188 14.116 16.531 55.427 1.00 19.51 C -ATOM 2981 CZ3 TRP A 188 11.810 16.753 56.178 1.00 23.61 C -ATOM 2982 CH2 TRP A 188 12.760 16.764 55.141 1.00 20.37 C -ATOM 2983 H TRP A 188 11.055 15.010 60.219 1.00 0.00 H -ATOM 2984 HA TRP A 188 13.637 13.491 60.107 1.00 0.00 H -ATOM 2985 HB3 TRP A 188 14.541 15.676 61.116 1.00 0.00 H -ATOM 2986 HB2 TRP A 188 13.023 16.411 60.672 1.00 0.00 H -ATOM 2987 HD1 TRP A 188 16.367 15.480 59.381 1.00 0.00 H -ATOM 2988 HE3 TRP A 188 11.461 16.500 58.285 1.00 0.00 H -ATOM 2989 HE1 TRP A 188 16.605 15.956 56.867 1.00 0.00 H -ATOM 2990 HZ2 TRP A 188 14.847 16.545 54.634 1.00 0.00 H -ATOM 2991 HZ3 TRP A 188 10.769 16.928 55.955 1.00 0.00 H -ATOM 2992 HH2 TRP A 188 12.443 16.954 54.128 1.00 0.00 H -ATOM 2993 N MET A 189 11.639 13.950 62.585 1.00 18.65 N -ATOM 2994 CA MET A 189 11.380 13.701 63.997 1.00 20.45 C -ATOM 2995 C MET A 189 11.472 12.222 64.377 1.00 22.46 C -ATOM 2996 O MET A 189 11.068 11.352 63.604 1.00 18.45 O -ATOM 2997 CB MET A 189 9.997 14.257 64.366 1.00 19.32 C -ATOM 2998 CG MET A 189 10.021 15.775 64.554 1.00 21.10 C -ATOM 2999 SD MET A 189 8.400 16.560 64.667 1.00 21.27 S -ATOM 3000 CE MET A 189 7.727 15.769 66.145 1.00 19.18 C -ATOM 3001 H MET A 189 10.846 14.227 62.025 1.00 0.00 H -ATOM 3002 HA MET A 189 12.140 14.241 64.562 1.00 0.00 H -ATOM 3003 HB3 MET A 189 9.666 13.809 65.304 1.00 0.00 H -ATOM 3004 HB2 MET A 189 9.258 13.971 63.619 1.00 0.00 H -ATOM 3005 HG3 MET A 189 10.564 16.251 63.740 1.00 0.00 H -ATOM 3006 HG2 MET A 189 10.572 16.008 65.460 1.00 0.00 H -ATOM 3007 HE1 MET A 189 6.714 16.119 66.335 1.00 0.00 H -ATOM 3008 HE2 MET A 189 7.684 14.689 66.014 1.00 0.00 H -ATOM 3009 HE3 MET A 189 8.341 15.997 67.015 1.00 0.00 H -ATOM 3010 N ALA A 190 11.940 11.993 65.613 1.00 24.40 N -ATOM 3011 CA ALA A 190 11.926 10.693 66.270 1.00 23.87 C -ATOM 3012 C ALA A 190 10.505 10.223 66.589 1.00 25.30 C -ATOM 3013 O ALA A 190 9.600 11.046 66.720 1.00 28.48 O -ATOM 3014 CB ALA A 190 12.795 10.756 67.529 1.00 24.45 C -ATOM 3015 H ALA A 190 12.224 12.779 66.185 1.00 0.00 H -ATOM 3016 HA ALA A 190 12.347 9.976 65.579 1.00 0.00 H -ATOM 3017 HB1 ALA A 190 12.950 9.760 67.942 1.00 0.00 H -ATOM 3018 HB2 ALA A 190 13.778 11.165 67.305 1.00 0.00 H -ATOM 3019 HB3 ALA A 190 12.339 11.376 68.302 1.00 0.00 H -ATOM 3020 N LEU A 191 10.341 8.896 66.698 1.00 25.39 N -ATOM 3021 CA LEU A 191 9.051 8.245 66.920 1.00 25.54 C -ATOM 3022 C LEU A 191 8.361 8.673 68.231 1.00 23.02 C -ATOM 3023 O LEU A 191 7.149 8.881 68.218 1.00 20.41 O -ATOM 3024 CB LEU A 191 9.248 6.717 66.797 1.00 29.58 C -ATOM 3025 CG LEU A 191 7.975 5.847 66.913 1.00 27.07 C -ATOM 3026 CD1 LEU A 191 6.900 6.214 65.864 1.00 32.49 C -ATOM 3027 CD2 LEU A 191 8.343 4.347 66.877 1.00 28.66 C -ATOM 3028 H LEU A 191 11.136 8.285 66.584 1.00 0.00 H -ATOM 3029 HA LEU A 191 8.407 8.576 66.105 1.00 0.00 H -ATOM 3030 HB3 LEU A 191 9.964 6.399 67.556 1.00 0.00 H -ATOM 3031 HB2 LEU A 191 9.719 6.503 65.836 1.00 0.00 H -ATOM 3032 HG LEU A 191 7.539 6.025 67.896 1.00 0.00 H -ATOM 3033 HD11 LEU A 191 6.537 5.347 65.315 1.00 0.00 H -ATOM 3034 HD12 LEU A 191 6.034 6.674 66.342 1.00 0.00 H -ATOM 3035 HD13 LEU A 191 7.269 6.915 65.117 1.00 0.00 H -ATOM 3036 HD21 LEU A 191 7.948 3.832 67.753 1.00 0.00 H -ATOM 3037 HD22 LEU A 191 7.955 3.836 65.997 1.00 0.00 H -ATOM 3038 HD23 LEU A 191 9.422 4.189 66.877 1.00 0.00 H -ATOM 3039 N GLU A 192 9.137 8.864 69.312 1.00 21.52 N -ATOM 3040 CA GLU A 192 8.653 9.405 70.583 1.00 23.37 C -ATOM 3041 C GLU A 192 8.295 10.900 70.506 1.00 22.85 C -ATOM 3042 O GLU A 192 7.353 11.303 71.180 1.00 22.88 O -ATOM 3043 CB GLU A 192 9.622 9.086 71.750 1.00 23.94 C -ATOM 3044 CG GLU A 192 10.969 9.848 71.827 1.00 25.47 C -ATOM 3045 CD GLU A 192 12.033 9.438 70.806 1.00 27.53 C -ATOM 3046 OE1 GLU A 192 11.814 8.455 70.066 1.00 25.63 O -ATOM 3047 OE2 GLU A 192 13.088 10.107 70.798 1.00 18.49 O -ATOM 3048 H GLU A 192 10.131 8.669 69.270 1.00 0.00 H -ATOM 3049 HA GLU A 192 7.725 8.876 70.809 1.00 0.00 H -ATOM 3050 HB3 GLU A 192 9.812 8.012 71.769 1.00 0.00 H -ATOM 3051 HB2 GLU A 192 9.087 9.280 72.681 1.00 0.00 H -ATOM 3052 HG3 GLU A 192 11.403 9.676 72.813 1.00 0.00 H -ATOM 3053 HG2 GLU A 192 10.812 10.924 71.761 1.00 0.00 H -ATOM 3054 N SER A 193 8.998 11.686 69.674 1.00 22.48 N -ATOM 3055 CA SER A 193 8.697 13.102 69.448 1.00 22.62 C -ATOM 3056 C SER A 193 7.418 13.304 68.615 1.00 21.38 C -ATOM 3057 O SER A 193 6.716 14.286 68.837 1.00 20.49 O -ATOM 3058 CB SER A 193 9.887 13.786 68.760 1.00 20.68 C -ATOM 3059 OG SER A 193 11.046 13.710 69.564 1.00 23.19 O -ATOM 3060 H SER A 193 9.762 11.298 69.138 1.00 0.00 H -ATOM 3061 HA SER A 193 8.537 13.581 70.416 1.00 0.00 H -ATOM 3062 HB3 SER A 193 9.673 14.840 68.585 1.00 0.00 H -ATOM 3063 HB2 SER A 193 10.089 13.335 67.790 1.00 0.00 H -ATOM 3064 HG SER A 193 10.882 14.195 70.381 1.00 0.00 H -ATOM 3065 N LEU A 194 7.110 12.367 67.702 1.00 22.86 N -ATOM 3066 CA LEU A 194 5.854 12.329 66.945 1.00 23.05 C -ATOM 3067 C LEU A 194 4.639 12.004 67.830 1.00 23.36 C -ATOM 3068 O LEU A 194 3.537 12.437 67.500 1.00 25.08 O -ATOM 3069 CB LEU A 194 5.971 11.287 65.812 1.00 22.83 C -ATOM 3070 CG LEU A 194 6.885 11.711 64.645 1.00 25.04 C -ATOM 3071 CD1 LEU A 194 7.283 10.490 63.788 1.00 28.43 C -ATOM 3072 CD2 LEU A 194 6.257 12.848 63.808 1.00 29.31 C -ATOM 3073 H LEU A 194 7.751 11.602 67.541 1.00 0.00 H -ATOM 3074 HA LEU A 194 5.680 13.316 66.513 1.00 0.00 H -ATOM 3075 HB3 LEU A 194 4.985 11.052 65.410 1.00 0.00 H -ATOM 3076 HB2 LEU A 194 6.338 10.354 66.239 1.00 0.00 H -ATOM 3077 HG LEU A 194 7.810 12.102 65.067 1.00 0.00 H -ATOM 3078 HD11 LEU A 194 7.153 10.656 62.720 1.00 0.00 H -ATOM 3079 HD12 LEU A 194 8.335 10.246 63.940 1.00 0.00 H -ATOM 3080 HD13 LEU A 194 6.708 9.600 64.044 1.00 0.00 H -ATOM 3081 HD21 LEU A 194 6.128 12.576 62.762 1.00 0.00 H -ATOM 3082 HD22 LEU A 194 5.272 13.137 64.176 1.00 0.00 H -ATOM 3083 HD23 LEU A 194 6.881 13.740 63.833 1.00 0.00 H -ATOM 3084 N GLN A 195 4.857 11.256 68.924 1.00 24.13 N -ATOM 3085 CA GLN A 195 3.817 10.842 69.862 1.00 25.25 C -ATOM 3086 C GLN A 195 3.607 11.838 71.019 1.00 24.60 C -ATOM 3087 O GLN A 195 2.475 11.958 71.484 1.00 23.97 O -ATOM 3088 CB GLN A 195 4.150 9.428 70.385 1.00 25.71 C -ATOM 3089 CG GLN A 195 4.007 8.337 69.300 1.00 30.32 C -ATOM 3090 CD GLN A 195 4.441 6.956 69.795 1.00 29.54 C -ATOM 3091 NE2 GLN A 195 5.742 6.768 70.019 1.00 39.01 N -ATOM 3092 OE1 GLN A 195 3.613 6.065 69.965 1.00 37.98 O -ATOM 3093 H GLN A 195 5.792 10.926 69.117 1.00 0.00 H -ATOM 3094 HA GLN A 195 2.865 10.775 69.329 1.00 0.00 H -ATOM 3095 HB3 GLN A 195 3.492 9.178 71.219 1.00 0.00 H -ATOM 3096 HB2 GLN A 195 5.163 9.423 70.789 1.00 0.00 H -ATOM 3097 HG3 GLN A 195 4.590 8.586 68.414 1.00 0.00 H -ATOM 3098 HG2 GLN A 195 2.970 8.283 68.967 1.00 0.00 H -ATOM 3099 HE22 GLN A 195 6.075 5.874 70.348 1.00 0.00 H -ATOM 3100 HE21 GLN A 195 6.401 7.509 69.826 1.00 0.00 H -ATOM 3101 N THR A 196 4.679 12.513 71.474 1.00 24.53 N -ATOM 3102 CA THR A 196 4.685 13.301 72.714 1.00 25.23 C -ATOM 3103 C THR A 196 5.029 14.796 72.525 1.00 26.17 C -ATOM 3104 O THR A 196 4.821 15.557 73.472 1.00 24.45 O -ATOM 3105 CB THR A 196 5.706 12.720 73.736 1.00 25.97 C -ATOM 3106 CG2 THR A 196 5.547 11.215 74.009 1.00 29.00 C -ATOM 3107 OG1 THR A 196 7.053 12.999 73.396 1.00 22.68 O -ATOM 3108 H THR A 196 5.580 12.355 71.043 1.00 0.00 H -ATOM 3109 HA THR A 196 3.700 13.277 73.184 1.00 0.00 H -ATOM 3110 HB THR A 196 5.526 13.215 74.688 1.00 0.00 H -ATOM 3111 HG21 THR A 196 6.229 10.885 74.792 1.00 0.00 H -ATOM 3112 HG22 THR A 196 4.534 10.986 74.341 1.00 0.00 H -ATOM 3113 HG23 THR A 196 5.745 10.609 73.126 1.00 0.00 H -ATOM 3114 HG1 THR A 196 7.276 12.475 72.618 1.00 0.00 H -ATOM 3115 N GLN A 197 5.567 15.189 71.354 1.00 25.53 N -ATOM 3116 CA GLN A 197 6.058 16.537 71.010 1.00 27.06 C -ATOM 3117 C GLN A 197 7.263 17.039 71.829 1.00 27.24 C -ATOM 3118 O GLN A 197 7.596 18.221 71.741 1.00 28.21 O -ATOM 3119 CB GLN A 197 4.921 17.574 71.009 1.00 29.15 C -ATOM 3120 CG GLN A 197 3.838 17.277 69.973 1.00 30.71 C -ATOM 3121 CD GLN A 197 2.895 18.465 69.895 1.00 32.97 C -ATOM 3122 NE2 GLN A 197 1.760 18.384 70.586 1.00 36.49 N -ATOM 3123 OE1 GLN A 197 3.200 19.452 69.232 1.00 40.98 O -ATOM 3124 H GLN A 197 5.690 14.502 70.622 1.00 0.00 H -ATOM 3125 HA GLN A 197 6.433 16.482 69.990 1.00 0.00 H -ATOM 3126 HB3 GLN A 197 5.332 18.562 70.793 1.00 0.00 H -ATOM 3127 HB2 GLN A 197 4.472 17.655 71.999 1.00 0.00 H -ATOM 3128 HG3 GLN A 197 3.292 16.365 70.222 1.00 0.00 H -ATOM 3129 HG2 GLN A 197 4.286 17.122 68.991 1.00 0.00 H -ATOM 3130 HE22 GLN A 197 1.111 19.155 70.590 1.00 0.00 H -ATOM 3131 HE21 GLN A 197 1.554 17.560 71.141 1.00 0.00 H -ATOM 3132 N LYS A 198 7.905 16.147 72.597 1.00 24.98 N -ATOM 3133 CA LYS A 198 9.091 16.455 73.387 1.00 24.80 C -ATOM 3134 C LYS A 198 10.344 16.005 72.635 1.00 23.19 C -ATOM 3135 O LYS A 198 10.328 14.965 71.978 1.00 26.39 O -ATOM 3136 CB LYS A 198 8.956 15.804 74.774 1.00 25.33 C -ATOM 3137 CG LYS A 198 7.971 16.591 75.660 1.00 30.16 C -ATOM 3138 CD LYS A 198 7.677 15.940 77.021 1.00 32.59 C -ATOM 3139 CE LYS A 198 6.659 14.792 76.966 1.00 40.57 C -ATOM 3140 NZ LYS A 198 5.323 15.265 76.559 1.00 35.77 N -ATOM 3141 H LYS A 198 7.586 15.189 72.624 1.00 0.00 H -ATOM 3142 HA LYS A 198 9.167 17.534 73.537 1.00 0.00 H -ATOM 3143 HB3 LYS A 198 9.926 15.799 75.275 1.00 0.00 H -ATOM 3144 HB2 LYS A 198 8.662 14.759 74.679 1.00 0.00 H -ATOM 3145 HG3 LYS A 198 7.040 16.770 75.121 1.00 0.00 H -ATOM 3146 HG2 LYS A 198 8.393 17.580 75.840 1.00 0.00 H -ATOM 3147 HD3 LYS A 198 7.327 16.705 77.717 1.00 0.00 H -ATOM 3148 HD2 LYS A 198 8.609 15.564 77.447 1.00 0.00 H -ATOM 3149 HE3 LYS A 198 6.571 14.333 77.951 1.00 0.00 H -ATOM 3150 HE2 LYS A 198 6.999 14.012 76.284 1.00 0.00 H -ATOM 3151 HZ1 LYS A 198 5.369 15.648 75.623 1.00 0.00 H -ATOM 3152 HZ2 LYS A 198 4.672 14.493 76.569 1.00 0.00 H -ATOM 3153 HZ3 LYS A 198 5.005 15.980 77.198 1.00 0.00 H -ATOM 3154 N PHE A 199 11.396 16.824 72.749 1.00 20.00 N -ATOM 3155 CA PHE A 199 12.653 16.685 72.025 1.00 20.97 C -ATOM 3156 C PHE A 199 13.809 16.570 73.030 1.00 18.15 C -ATOM 3157 O PHE A 199 13.767 17.200 74.088 1.00 20.19 O -ATOM 3158 CB PHE A 199 12.852 17.927 71.131 1.00 21.36 C -ATOM 3159 CG PHE A 199 11.850 18.133 70.003 1.00 20.47 C -ATOM 3160 CD1 PHE A 199 10.577 18.687 70.261 1.00 22.67 C -ATOM 3161 CD2 PHE A 199 12.136 17.679 68.700 1.00 22.98 C -ATOM 3162 CE1 PHE A 199 9.653 18.822 69.232 1.00 24.52 C -ATOM 3163 CE2 PHE A 199 11.214 17.852 67.679 1.00 19.25 C -ATOM 3164 CZ PHE A 199 9.973 18.413 67.944 1.00 25.88 C -ATOM 3165 H PHE A 199 11.329 17.637 73.344 1.00 0.00 H -ATOM 3166 HA PHE A 199 12.639 15.794 71.396 1.00 0.00 H -ATOM 3167 HB3 PHE A 199 13.847 17.883 70.690 1.00 0.00 H -ATOM 3168 HB2 PHE A 199 12.841 18.824 71.753 1.00 0.00 H -ATOM 3169 HD1 PHE A 199 10.315 19.010 71.258 1.00 0.00 H -ATOM 3170 HD2 PHE A 199 13.082 17.219 68.477 1.00 0.00 H -ATOM 3171 HE1 PHE A 199 8.682 19.250 69.432 1.00 0.00 H -ATOM 3172 HE2 PHE A 199 11.470 17.548 66.677 1.00 0.00 H -ATOM 3173 HZ PHE A 199 9.257 18.526 67.146 1.00 0.00 H -ATOM 3174 N THR A 200 14.828 15.784 72.659 1.00 19.69 N -ATOM 3175 CA THR A 200 16.070 15.565 73.402 1.00 18.72 C -ATOM 3176 C THR A 200 17.251 15.448 72.413 1.00 17.79 C -ATOM 3177 O THR A 200 17.039 15.426 71.201 1.00 18.70 O -ATOM 3178 CB THR A 200 16.009 14.270 74.268 1.00 19.59 C -ATOM 3179 CG2 THR A 200 14.771 14.150 75.170 1.00 18.13 C -ATOM 3180 OG1 THR A 200 16.169 13.076 73.522 1.00 20.38 O -ATOM 3181 H THR A 200 14.780 15.311 71.763 1.00 0.00 H -ATOM 3182 HA THR A 200 16.270 16.421 74.048 1.00 0.00 H -ATOM 3183 HB THR A 200 16.860 14.310 74.946 1.00 0.00 H -ATOM 3184 HG21 THR A 200 14.838 13.270 75.809 1.00 0.00 H -ATOM 3185 HG22 THR A 200 14.675 15.022 75.818 1.00 0.00 H -ATOM 3186 HG23 THR A 200 13.853 14.064 74.592 1.00 0.00 H -ATOM 3187 HG1 THR A 200 15.298 12.719 73.313 1.00 0.00 H -ATOM 3188 N THR A 201 18.484 15.342 72.938 1.00 19.92 N -ATOM 3189 CA THR A 201 19.691 15.065 72.149 1.00 20.25 C -ATOM 3190 C THR A 201 19.623 13.724 71.385 1.00 21.43 C -ATOM 3191 O THR A 201 20.142 13.658 70.274 1.00 23.06 O -ATOM 3192 CB THR A 201 20.952 15.062 73.054 1.00 21.83 C -ATOM 3193 CG2 THR A 201 22.267 14.552 72.431 1.00 26.32 C -ATOM 3194 OG1 THR A 201 21.163 16.388 73.493 1.00 24.28 O -ATOM 3195 H THR A 201 18.621 15.418 73.938 1.00 0.00 H -ATOM 3196 HA THR A 201 19.792 15.861 71.408 1.00 0.00 H -ATOM 3197 HB THR A 201 20.752 14.460 73.941 1.00 0.00 H -ATOM 3198 HG21 THR A 201 23.104 14.709 73.111 1.00 0.00 H -ATOM 3199 HG22 THR A 201 22.233 13.482 72.220 1.00 0.00 H -ATOM 3200 HG23 THR A 201 22.494 15.069 71.499 1.00 0.00 H -ATOM 3201 HG1 THR A 201 21.863 16.388 74.158 1.00 0.00 H -ATOM 3202 N LYS A 202 18.945 12.708 71.947 1.00 18.38 N -ATOM 3203 CA LYS A 202 18.706 11.425 71.281 1.00 19.45 C -ATOM 3204 C LYS A 202 17.671 11.488 70.145 1.00 20.93 C -ATOM 3205 O LYS A 202 17.737 10.641 69.254 1.00 19.85 O -ATOM 3206 CB LYS A 202 18.318 10.355 72.316 1.00 18.32 C -ATOM 3207 CG LYS A 202 19.446 9.937 73.277 1.00 21.66 C -ATOM 3208 CD LYS A 202 20.714 9.417 72.579 1.00 22.67 C -ATOM 3209 CE LYS A 202 21.624 8.631 73.530 1.00 24.74 C -ATOM 3210 NZ LYS A 202 22.916 8.318 72.901 1.00 27.97 N -ATOM 3211 H LYS A 202 18.510 12.834 72.851 1.00 0.00 H -ATOM 3212 HA LYS A 202 19.640 11.122 70.807 1.00 0.00 H -ATOM 3213 HB3 LYS A 202 17.991 9.458 71.791 1.00 0.00 H -ATOM 3214 HB2 LYS A 202 17.457 10.697 72.890 1.00 0.00 H -ATOM 3215 HG3 LYS A 202 19.058 9.174 73.952 1.00 0.00 H -ATOM 3216 HG2 LYS A 202 19.720 10.780 73.909 1.00 0.00 H -ATOM 3217 HD3 LYS A 202 21.273 10.265 72.180 1.00 0.00 H -ATOM 3218 HD2 LYS A 202 20.447 8.800 71.722 1.00 0.00 H -ATOM 3219 HE3 LYS A 202 21.143 7.702 73.840 1.00 0.00 H -ATOM 3220 HE2 LYS A 202 21.816 9.212 74.432 1.00 0.00 H -ATOM 3221 HZ1 LYS A 202 22.767 7.713 72.102 1.00 0.00 H -ATOM 3222 HZ2 LYS A 202 23.362 9.176 72.609 1.00 0.00 H -ATOM 3223 HZ3 LYS A 202 23.506 7.840 73.567 1.00 0.00 H -ATOM 3224 N SER A 203 16.763 12.478 70.153 1.00 21.49 N -ATOM 3225 CA SER A 203 15.891 12.755 69.010 1.00 20.28 C -ATOM 3226 C SER A 203 16.558 13.662 67.953 1.00 23.07 C -ATOM 3227 O SER A 203 16.155 13.580 66.793 1.00 23.86 O -ATOM 3228 CB SER A 203 14.501 13.211 69.486 1.00 22.13 C -ATOM 3229 OG SER A 203 14.499 14.473 70.102 1.00 20.34 O -ATOM 3230 H SER A 203 16.736 13.146 70.912 1.00 0.00 H -ATOM 3231 HA SER A 203 15.703 11.810 68.496 1.00 0.00 H -ATOM 3232 HB3 SER A 203 14.084 12.488 70.188 1.00 0.00 H -ATOM 3233 HB2 SER A 203 13.818 13.246 68.641 1.00 0.00 H -ATOM 3234 HG SER A 203 14.843 15.134 69.489 1.00 0.00 H -ATOM 3235 N ASP A 204 17.614 14.421 68.321 1.00 20.50 N -ATOM 3236 CA ASP A 204 18.568 15.003 67.361 1.00 22.28 C -ATOM 3237 C ASP A 204 19.408 13.932 66.648 1.00 20.79 C -ATOM 3238 O ASP A 204 19.737 14.132 65.481 1.00 17.55 O -ATOM 3239 CB ASP A 204 19.539 16.071 67.923 1.00 20.97 C -ATOM 3240 CG ASP A 204 18.913 17.284 68.607 1.00 24.63 C -ATOM 3241 OD1 ASP A 204 17.868 17.753 68.112 1.00 26.76 O -ATOM 3242 OD2 ASP A 204 19.576 17.827 69.514 1.00 18.33 O -ATOM 3243 H ASP A 204 17.870 14.481 69.297 1.00 0.00 H -ATOM 3244 HA ASP A 204 17.973 15.487 66.587 1.00 0.00 H -ATOM 3245 HB3 ASP A 204 20.156 16.457 67.113 1.00 0.00 H -ATOM 3246 HB2 ASP A 204 20.215 15.602 68.635 1.00 0.00 H -ATOM 3247 N VAL A 205 19.739 12.825 67.340 1.00 22.96 N -ATOM 3248 CA VAL A 205 20.444 11.681 66.755 1.00 22.37 C -ATOM 3249 C VAL A 205 19.607 10.982 65.665 1.00 20.44 C -ATOM 3250 O VAL A 205 20.182 10.636 64.635 1.00 24.55 O -ATOM 3251 CB VAL A 205 20.915 10.651 67.823 1.00 19.60 C -ATOM 3252 CG1 VAL A 205 21.364 9.288 67.261 1.00 24.62 C -ATOM 3253 CG2 VAL A 205 22.046 11.224 68.695 1.00 19.00 C -ATOM 3254 H VAL A 205 19.479 12.748 68.314 1.00 0.00 H -ATOM 3255 HA VAL A 205 21.339 12.072 66.267 1.00 0.00 H -ATOM 3256 HB VAL A 205 20.082 10.448 68.490 1.00 0.00 H -ATOM 3257 HG11 VAL A 205 21.760 8.657 68.050 1.00 0.00 H -ATOM 3258 HG12 VAL A 205 20.535 8.739 66.817 1.00 0.00 H -ATOM 3259 HG13 VAL A 205 22.146 9.403 66.511 1.00 0.00 H -ATOM 3260 HG21 VAL A 205 22.281 10.557 69.524 1.00 0.00 H -ATOM 3261 HG22 VAL A 205 22.958 11.369 68.114 1.00 0.00 H -ATOM 3262 HG23 VAL A 205 21.779 12.185 69.125 1.00 0.00 H -ATOM 3263 N TRP A 206 18.278 10.857 65.861 1.00 20.95 N -ATOM 3264 CA TRP A 206 17.343 10.394 64.826 1.00 22.13 C -ATOM 3265 C TRP A 206 17.380 11.294 63.583 1.00 22.34 C -ATOM 3266 O TRP A 206 17.540 10.780 62.476 1.00 20.26 O -ATOM 3267 CB TRP A 206 15.908 10.259 65.389 1.00 23.30 C -ATOM 3268 CG TRP A 206 14.864 9.698 64.456 1.00 19.66 C -ATOM 3269 CD1 TRP A 206 14.439 10.261 63.299 1.00 20.82 C -ATOM 3270 CD2 TRP A 206 14.082 8.469 64.592 1.00 17.91 C -ATOM 3271 CE2 TRP A 206 13.253 8.327 63.437 1.00 19.19 C -ATOM 3272 CE3 TRP A 206 13.964 7.470 65.585 1.00 19.75 C -ATOM 3273 NE1 TRP A 206 13.525 9.443 62.682 1.00 15.64 N -ATOM 3274 CZ2 TRP A 206 12.389 7.235 63.257 1.00 16.22 C -ATOM 3275 CZ3 TRP A 206 13.081 6.381 65.428 1.00 20.79 C -ATOM 3276 CH2 TRP A 206 12.301 6.257 64.262 1.00 21.39 C -ATOM 3277 H TRP A 206 17.869 11.171 66.730 1.00 0.00 H -ATOM 3278 HA TRP A 206 17.673 9.406 64.508 1.00 0.00 H -ATOM 3279 HB3 TRP A 206 15.552 11.229 65.735 1.00 0.00 H -ATOM 3280 HB2 TRP A 206 15.936 9.619 66.271 1.00 0.00 H -ATOM 3281 HD1 TRP A 206 14.788 11.199 62.900 1.00 0.00 H -ATOM 3282 HE3 TRP A 206 14.569 7.542 66.475 1.00 0.00 H -ATOM 3283 HE1 TRP A 206 13.100 9.675 61.789 1.00 0.00 H -ATOM 3284 HZ2 TRP A 206 11.793 7.155 62.362 1.00 0.00 H -ATOM 3285 HZ3 TRP A 206 13.017 5.628 66.200 1.00 0.00 H -ATOM 3286 HH2 TRP A 206 11.637 5.413 64.140 1.00 0.00 H -ATOM 3287 N SER A 207 17.247 12.613 63.804 1.00 20.51 N -ATOM 3288 CA SER A 207 17.278 13.646 62.769 1.00 22.21 C -ATOM 3289 C SER A 207 18.599 13.678 61.984 1.00 21.05 C -ATOM 3290 O SER A 207 18.574 13.960 60.788 1.00 20.39 O -ATOM 3291 CB SER A 207 17.029 15.013 63.420 1.00 21.66 C -ATOM 3292 OG SER A 207 15.755 15.065 64.015 1.00 21.23 O -ATOM 3293 H SER A 207 17.101 12.945 64.748 1.00 0.00 H -ATOM 3294 HA SER A 207 16.478 13.437 62.057 1.00 0.00 H -ATOM 3295 HB3 SER A 207 17.077 15.799 62.675 1.00 0.00 H -ATOM 3296 HB2 SER A 207 17.783 15.240 64.172 1.00 0.00 H -ATOM 3297 HG SER A 207 15.099 14.789 63.366 1.00 0.00 H -ATOM 3298 N PHE A 208 19.710 13.342 62.663 1.00 18.58 N -ATOM 3299 CA PHE A 208 21.028 13.159 62.071 1.00 19.14 C -ATOM 3300 C PHE A 208 21.107 11.949 61.124 1.00 21.24 C -ATOM 3301 O PHE A 208 21.767 12.049 60.094 1.00 20.97 O -ATOM 3302 CB PHE A 208 22.108 13.117 63.171 1.00 21.36 C -ATOM 3303 CG PHE A 208 23.507 12.865 62.652 1.00 17.68 C -ATOM 3304 CD1 PHE A 208 24.163 13.868 61.911 1.00 18.74 C -ATOM 3305 CD2 PHE A 208 24.082 11.581 62.740 1.00 22.02 C -ATOM 3306 CE1 PHE A 208 25.374 13.593 61.298 1.00 22.82 C -ATOM 3307 CE2 PHE A 208 25.302 11.332 62.133 1.00 20.09 C -ATOM 3308 CZ PHE A 208 25.939 12.329 61.405 1.00 19.99 C -ATOM 3309 H PHE A 208 19.641 13.155 63.655 1.00 0.00 H -ATOM 3310 HA PHE A 208 21.225 14.047 61.468 1.00 0.00 H -ATOM 3311 HB3 PHE A 208 21.872 12.372 63.927 1.00 0.00 H -ATOM 3312 HB2 PHE A 208 22.128 14.068 63.697 1.00 0.00 H -ATOM 3313 HD1 PHE A 208 23.704 14.837 61.789 1.00 0.00 H -ATOM 3314 HD2 PHE A 208 23.569 10.788 63.263 1.00 0.00 H -ATOM 3315 HE1 PHE A 208 25.866 14.361 60.720 1.00 0.00 H -ATOM 3316 HE2 PHE A 208 25.736 10.348 62.210 1.00 0.00 H -ATOM 3317 HZ PHE A 208 26.876 12.123 60.912 1.00 0.00 H -ATOM 3318 N GLY A 209 20.412 10.849 61.462 1.00 21.30 N -ATOM 3319 CA GLY A 209 20.300 9.661 60.616 1.00 18.75 C -ATOM 3320 C GLY A 209 19.528 9.970 59.324 1.00 22.56 C -ATOM 3321 O GLY A 209 19.903 9.467 58.265 1.00 25.82 O -ATOM 3322 H GLY A 209 19.894 10.842 62.331 1.00 0.00 H -ATOM 3323 HA3 GLY A 209 19.768 8.883 61.164 1.00 0.00 H -ATOM 3324 HA2 GLY A 209 21.292 9.270 60.382 1.00 0.00 H -ATOM 3325 N VAL A 210 18.486 10.820 59.401 1.00 20.14 N -ATOM 3326 CA VAL A 210 17.737 11.307 58.237 1.00 20.83 C -ATOM 3327 C VAL A 210 18.584 12.279 57.392 1.00 20.38 C -ATOM 3328 O VAL A 210 18.535 12.179 56.171 1.00 23.62 O -ATOM 3329 CB VAL A 210 16.391 11.987 58.622 1.00 20.47 C -ATOM 3330 CG1 VAL A 210 15.580 12.495 57.408 1.00 22.80 C -ATOM 3331 CG2 VAL A 210 15.506 11.038 59.448 1.00 19.37 C -ATOM 3332 H VAL A 210 18.229 11.213 60.296 1.00 0.00 H -ATOM 3333 HA VAL A 210 17.501 10.453 57.602 1.00 0.00 H -ATOM 3334 HB VAL A 210 16.605 12.853 59.249 1.00 0.00 H -ATOM 3335 HG11 VAL A 210 14.627 12.920 57.722 1.00 0.00 H -ATOM 3336 HG12 VAL A 210 16.099 13.277 56.856 1.00 0.00 H -ATOM 3337 HG13 VAL A 210 15.364 11.686 56.710 1.00 0.00 H -ATOM 3338 HG21 VAL A 210 14.544 11.493 59.674 1.00 0.00 H -ATOM 3339 HG22 VAL A 210 15.313 10.107 58.916 1.00 0.00 H -ATOM 3340 HG23 VAL A 210 15.963 10.789 60.404 1.00 0.00 H -ATOM 3341 N LEU A 211 19.393 13.135 58.040 1.00 21.35 N -ATOM 3342 CA LEU A 211 20.362 14.030 57.400 1.00 22.75 C -ATOM 3343 C LEU A 211 21.452 13.272 56.618 1.00 24.34 C -ATOM 3344 O LEU A 211 21.802 13.713 55.526 1.00 18.66 O -ATOM 3345 CB LEU A 211 20.931 14.994 58.466 1.00 21.03 C -ATOM 3346 CG LEU A 211 21.803 16.167 57.960 1.00 19.68 C -ATOM 3347 CD1 LEU A 211 21.842 17.263 59.031 1.00 20.88 C -ATOM 3348 CD2 LEU A 211 23.243 15.762 57.582 1.00 24.67 C -ATOM 3349 H LEU A 211 19.365 13.168 59.051 1.00 0.00 H -ATOM 3350 HA LEU A 211 19.808 14.628 56.676 1.00 0.00 H -ATOM 3351 HB3 LEU A 211 21.484 14.443 59.223 1.00 0.00 H -ATOM 3352 HB2 LEU A 211 20.074 15.424 58.987 1.00 0.00 H -ATOM 3353 HG LEU A 211 21.325 16.595 57.078 1.00 0.00 H -ATOM 3354 HD11 LEU A 211 22.537 18.062 58.775 1.00 0.00 H -ATOM 3355 HD12 LEU A 211 20.864 17.710 59.174 1.00 0.00 H -ATOM 3356 HD13 LEU A 211 22.129 16.845 59.995 1.00 0.00 H -ATOM 3357 HD21 LEU A 211 23.992 16.382 58.071 1.00 0.00 H -ATOM 3358 HD22 LEU A 211 23.471 14.733 57.859 1.00 0.00 H -ATOM 3359 HD23 LEU A 211 23.397 15.868 56.509 1.00 0.00 H -ATOM 3360 N LEU A 212 21.934 12.132 57.148 1.00 25.01 N -ATOM 3361 CA LEU A 212 22.843 11.224 56.439 1.00 23.73 C -ATOM 3362 C LEU A 212 22.188 10.614 55.190 1.00 22.64 C -ATOM 3363 O LEU A 212 22.855 10.511 54.163 1.00 23.77 O -ATOM 3364 CB LEU A 212 23.335 10.087 57.364 1.00 23.55 C -ATOM 3365 CG LEU A 212 24.337 10.482 58.464 1.00 23.66 C -ATOM 3366 CD1 LEU A 212 24.546 9.298 59.433 1.00 19.13 C -ATOM 3367 CD2 LEU A 212 25.665 11.018 57.885 1.00 24.43 C -ATOM 3368 H LEU A 212 21.631 11.840 58.068 1.00 0.00 H -ATOM 3369 HA LEU A 212 23.697 11.809 56.098 1.00 0.00 H -ATOM 3370 HB3 LEU A 212 23.814 9.312 56.766 1.00 0.00 H -ATOM 3371 HB2 LEU A 212 22.469 9.613 57.824 1.00 0.00 H -ATOM 3372 HG LEU A 212 23.904 11.295 59.044 1.00 0.00 H -ATOM 3373 HD11 LEU A 212 25.593 9.123 59.676 1.00 0.00 H -ATOM 3374 HD12 LEU A 212 24.025 9.477 60.374 1.00 0.00 H -ATOM 3375 HD13 LEU A 212 24.155 8.363 59.029 1.00 0.00 H -ATOM 3376 HD21 LEU A 212 26.535 10.461 58.228 1.00 0.00 H -ATOM 3377 HD22 LEU A 212 25.692 10.980 56.796 1.00 0.00 H -ATOM 3378 HD23 LEU A 212 25.811 12.057 58.178 1.00 0.00 H -ATOM 3379 N TRP A 213 20.897 10.245 55.288 1.00 22.47 N -ATOM 3380 CA TRP A 213 20.106 9.738 54.166 1.00 23.61 C -ATOM 3381 C TRP A 213 19.918 10.795 53.060 1.00 20.92 C -ATOM 3382 O TRP A 213 20.012 10.439 51.886 1.00 17.57 O -ATOM 3383 CB TRP A 213 18.771 9.163 54.684 1.00 22.65 C -ATOM 3384 CG TRP A 213 17.920 8.470 53.664 1.00 23.67 C -ATOM 3385 CD1 TRP A 213 17.964 7.148 53.391 1.00 17.59 C -ATOM 3386 CD2 TRP A 213 16.966 9.041 52.716 1.00 22.19 C -ATOM 3387 CE2 TRP A 213 16.453 7.988 51.899 1.00 22.43 C -ATOM 3388 CE3 TRP A 213 16.480 10.343 52.460 1.00 23.67 C -ATOM 3389 NE1 TRP A 213 17.099 6.863 52.357 1.00 21.52 N -ATOM 3390 CZ2 TRP A 213 15.507 8.209 50.884 1.00 23.14 C -ATOM 3391 CZ3 TRP A 213 15.537 10.575 51.441 1.00 23.39 C -ATOM 3392 CH2 TRP A 213 15.047 9.517 50.653 1.00 22.86 C -ATOM 3393 H TRP A 213 20.412 10.350 56.169 1.00 0.00 H -ATOM 3394 HA TRP A 213 20.666 8.908 53.730 1.00 0.00 H -ATOM 3395 HB3 TRP A 213 18.162 9.946 55.131 1.00 0.00 H -ATOM 3396 HB2 TRP A 213 18.968 8.451 55.487 1.00 0.00 H -ATOM 3397 HD1 TRP A 213 18.589 6.437 53.911 1.00 0.00 H -ATOM 3398 HE3 TRP A 213 16.832 11.172 53.057 1.00 0.00 H -ATOM 3399 HE1 TRP A 213 16.977 5.920 52.002 1.00 0.00 H -ATOM 3400 HZ2 TRP A 213 15.144 7.386 50.287 1.00 0.00 H -ATOM 3401 HZ3 TRP A 213 15.165 11.570 51.284 1.00 0.00 H -ATOM 3402 HH2 TRP A 213 14.318 9.710 49.880 1.00 0.00 H -ATOM 3403 N GLU A 214 19.725 12.072 53.444 1.00 22.35 N -ATOM 3404 CA GLU A 214 19.713 13.213 52.525 1.00 23.05 C -ATOM 3405 C GLU A 214 21.048 13.396 51.786 1.00 18.20 C -ATOM 3406 O GLU A 214 21.016 13.635 50.584 1.00 19.61 O -ATOM 3407 CB GLU A 214 19.357 14.527 53.243 1.00 23.69 C -ATOM 3408 CG GLU A 214 17.944 14.584 53.837 1.00 25.04 C -ATOM 3409 CD GLU A 214 17.704 15.960 54.442 1.00 24.94 C -ATOM 3410 OE1 GLU A 214 17.983 16.139 55.648 1.00 20.67 O -ATOM 3411 OE2 GLU A 214 17.277 16.833 53.662 1.00 26.99 O -ATOM 3412 H GLU A 214 19.637 12.287 54.429 1.00 0.00 H -ATOM 3413 HA GLU A 214 18.942 13.024 51.776 1.00 0.00 H -ATOM 3414 HB3 GLU A 214 19.466 15.352 52.537 1.00 0.00 H -ATOM 3415 HB2 GLU A 214 20.079 14.730 54.032 1.00 0.00 H -ATOM 3416 HG3 GLU A 214 17.789 13.829 54.599 1.00 0.00 H -ATOM 3417 HG2 GLU A 214 17.199 14.391 53.065 1.00 0.00 H -ATOM 3418 N LEU A 215 22.185 13.258 52.491 1.00 21.34 N -ATOM 3419 CA LEU A 215 23.527 13.373 51.908 1.00 20.23 C -ATOM 3420 C LEU A 215 23.811 12.314 50.834 1.00 21.20 C -ATOM 3421 O LEU A 215 24.307 12.674 49.767 1.00 22.18 O -ATOM 3422 CB LEU A 215 24.605 13.341 53.011 1.00 20.49 C -ATOM 3423 CG LEU A 215 24.646 14.614 53.879 1.00 25.20 C -ATOM 3424 CD1 LEU A 215 25.475 14.369 55.151 1.00 22.21 C -ATOM 3425 CD2 LEU A 215 25.140 15.842 53.085 1.00 28.92 C -ATOM 3426 H LEU A 215 22.140 13.071 53.484 1.00 0.00 H -ATOM 3427 HA LEU A 215 23.580 14.341 51.412 1.00 0.00 H -ATOM 3428 HB3 LEU A 215 25.592 13.194 52.569 1.00 0.00 H -ATOM 3429 HB2 LEU A 215 24.441 12.473 53.647 1.00 0.00 H -ATOM 3430 HG LEU A 215 23.634 14.844 54.204 1.00 0.00 H -ATOM 3431 HD11 LEU A 215 25.969 15.274 55.502 1.00 0.00 H -ATOM 3432 HD12 LEU A 215 24.841 14.015 55.962 1.00 0.00 H -ATOM 3433 HD13 LEU A 215 26.240 13.609 54.997 1.00 0.00 H -ATOM 3434 HD21 LEU A 215 25.948 16.369 53.588 1.00 0.00 H -ATOM 3435 HD22 LEU A 215 25.507 15.575 52.094 1.00 0.00 H -ATOM 3436 HD23 LEU A 215 24.331 16.560 52.949 1.00 0.00 H -ATOM 3437 N MET A 216 23.457 11.047 51.112 1.00 20.83 N -ATOM 3438 CA MET A 216 23.683 9.928 50.194 1.00 19.38 C -ATOM 3439 C MET A 216 22.749 9.899 48.974 1.00 18.64 C -ATOM 3440 O MET A 216 23.153 9.349 47.952 1.00 23.05 O -ATOM 3441 CB MET A 216 23.648 8.586 50.950 1.00 21.22 C -ATOM 3442 CG MET A 216 24.699 8.422 52.063 1.00 26.16 C -ATOM 3443 SD MET A 216 26.338 9.159 51.785 1.00 39.58 S -ATOM 3444 CE MET A 216 26.884 8.232 50.329 1.00 30.89 C -ATOM 3445 H MET A 216 23.048 10.825 52.010 1.00 0.00 H -ATOM 3446 HA MET A 216 24.679 10.055 49.769 1.00 0.00 H -ATOM 3447 HB3 MET A 216 23.759 7.763 50.243 1.00 0.00 H -ATOM 3448 HB2 MET A 216 22.661 8.464 51.396 1.00 0.00 H -ATOM 3449 HG3 MET A 216 24.839 7.359 52.251 1.00 0.00 H -ATOM 3450 HG2 MET A 216 24.315 8.838 52.991 1.00 0.00 H -ATOM 3451 HE1 MET A 216 27.681 8.783 49.834 1.00 0.00 H -ATOM 3452 HE2 MET A 216 27.261 7.253 50.623 1.00 0.00 H -ATOM 3453 HE3 MET A 216 26.078 8.096 49.610 1.00 0.00 H -ATOM 3454 N THR A 217 21.557 10.508 49.075 1.00 18.00 N -ATOM 3455 CA THR A 217 20.617 10.668 47.959 1.00 16.97 C -ATOM 3456 C THR A 217 20.782 12.023 47.228 1.00 16.42 C -ATOM 3457 O THR A 217 20.079 12.243 46.241 1.00 16.74 O -ATOM 3458 CB THR A 217 19.148 10.573 48.448 1.00 17.55 C -ATOM 3459 CG2 THR A 217 18.793 9.214 49.059 1.00 19.56 C -ATOM 3460 OG1 THR A 217 18.827 11.598 49.373 1.00 20.27 O -ATOM 3461 H THR A 217 21.287 10.934 49.951 1.00 0.00 H -ATOM 3462 HA THR A 217 20.776 9.880 47.221 1.00 0.00 H -ATOM 3463 HB THR A 217 18.489 10.698 47.590 1.00 0.00 H -ATOM 3464 HG21 THR A 217 17.762 9.200 49.409 1.00 0.00 H -ATOM 3465 HG22 THR A 217 18.894 8.419 48.321 1.00 0.00 H -ATOM 3466 HG23 THR A 217 19.434 8.968 49.902 1.00 0.00 H -ATOM 3467 HG1 THR A 217 19.147 11.330 50.241 1.00 0.00 H -ATOM 3468 N ARG A 218 21.685 12.902 47.701 1.00 18.65 N -ATOM 3469 CA ARG A 218 21.909 14.264 47.197 1.00 15.50 C -ATOM 3470 C ARG A 218 20.648 15.152 47.283 1.00 19.67 C -ATOM 3471 O ARG A 218 20.293 15.836 46.323 1.00 19.96 O -ATOM 3472 CB ARG A 218 22.557 14.247 45.793 1.00 14.92 C -ATOM 3473 CG ARG A 218 24.010 13.743 45.800 1.00 17.80 C -ATOM 3474 CD ARG A 218 24.690 13.872 44.430 1.00 17.93 C -ATOM 3475 NE ARG A 218 24.812 15.280 44.032 1.00 14.75 N -ATOM 3476 CZ ARG A 218 25.264 15.749 42.860 1.00 16.01 C -ATOM 3477 NH1 ARG A 218 25.747 14.938 41.909 1.00 15.27 N -ATOM 3478 NH2 ARG A 218 25.228 17.067 42.648 1.00 16.64 N -ATOM 3479 H ARG A 218 22.233 12.645 48.511 1.00 0.00 H -ATOM 3480 HA ARG A 218 22.630 14.710 47.881 1.00 0.00 H -ATOM 3481 HB3 ARG A 218 22.559 15.260 45.395 1.00 0.00 H -ATOM 3482 HB2 ARG A 218 21.962 13.660 45.095 1.00 0.00 H -ATOM 3483 HG3 ARG A 218 24.090 12.722 46.173 1.00 0.00 H -ATOM 3484 HG2 ARG A 218 24.561 14.367 46.504 1.00 0.00 H -ATOM 3485 HD3 ARG A 218 24.050 13.409 43.679 1.00 0.00 H -ATOM 3486 HD2 ARG A 218 25.645 13.347 44.403 1.00 0.00 H -ATOM 3487 HE ARG A 218 24.452 15.958 44.693 1.00 0.00 H -ATOM 3488 HH12 ARG A 218 26.076 15.314 41.032 1.00 0.00 H -ATOM 3489 HH11 ARG A 218 25.774 13.934 42.057 1.00 0.00 H -ATOM 3490 HH22 ARG A 218 25.640 17.473 41.817 1.00 0.00 H -ATOM 3491 HH21 ARG A 218 24.871 17.683 43.368 1.00 0.00 H -ATOM 3492 N GLY A 219 20.016 15.134 48.465 1.00 19.82 N -ATOM 3493 CA GLY A 219 18.931 16.026 48.848 1.00 17.41 C -ATOM 3494 C GLY A 219 17.571 15.577 48.304 1.00 17.13 C -ATOM 3495 O GLY A 219 16.716 16.436 48.087 1.00 17.61 O -ATOM 3496 H GLY A 219 20.371 14.523 49.192 1.00 0.00 H -ATOM 3497 HA3 GLY A 219 19.146 17.048 48.542 1.00 0.00 H -ATOM 3498 HA2 GLY A 219 18.876 16.037 49.937 1.00 0.00 H -ATOM 3499 N ALA A 220 17.341 14.265 48.109 1.00 18.48 N -ATOM 3500 CA ALA A 220 16.009 13.718 47.826 1.00 19.06 C -ATOM 3501 C ALA A 220 15.117 13.818 49.086 1.00 18.27 C -ATOM 3502 O ALA A 220 15.637 13.631 50.187 1.00 22.34 O -ATOM 3503 CB ALA A 220 16.150 12.252 47.396 1.00 19.26 C -ATOM 3504 H ALA A 220 18.071 13.592 48.299 1.00 0.00 H -ATOM 3505 HA ALA A 220 15.604 14.287 46.990 1.00 0.00 H -ATOM 3506 HB1 ALA A 220 15.221 11.885 46.963 1.00 0.00 H -ATOM 3507 HB2 ALA A 220 16.923 12.138 46.635 1.00 0.00 H -ATOM 3508 HB3 ALA A 220 16.395 11.600 48.235 1.00 0.00 H -ATOM 3509 N PRO A 221 13.814 14.147 48.928 1.00 19.70 N -ATOM 3510 CA PRO A 221 12.899 14.290 50.076 1.00 21.22 C -ATOM 3511 C PRO A 221 12.560 12.921 50.720 1.00 21.98 C -ATOM 3512 O PRO A 221 12.165 12.014 49.986 1.00 18.30 O -ATOM 3513 CB PRO A 221 11.663 14.945 49.437 1.00 21.28 C -ATOM 3514 CG PRO A 221 11.660 14.484 47.990 1.00 23.49 C -ATOM 3515 CD PRO A 221 13.143 14.418 47.654 1.00 22.22 C -ATOM 3516 HA PRO A 221 13.340 14.984 50.787 1.00 0.00 H -ATOM 3517 HB3 PRO A 221 11.782 16.027 49.472 1.00 0.00 H -ATOM 3518 HB2 PRO A 221 10.731 14.708 49.946 1.00 0.00 H -ATOM 3519 HG3 PRO A 221 11.093 15.138 47.327 1.00 0.00 H -ATOM 3520 HG2 PRO A 221 11.225 13.486 47.924 1.00 0.00 H -ATOM 3521 HD2 PRO A 221 13.339 13.656 46.898 1.00 0.00 H -ATOM 3522 HD3 PRO A 221 13.488 15.381 47.274 1.00 0.00 H -ATOM 3523 N PRO A 222 12.738 12.770 52.055 1.00 23.80 N -ATOM 3524 CA PRO A 222 12.447 11.498 52.746 1.00 20.90 C -ATOM 3525 C PRO A 222 10.944 11.172 52.776 1.00 22.17 C -ATOM 3526 O PRO A 222 10.133 12.085 52.919 1.00 22.05 O -ATOM 3527 CB PRO A 222 13.042 11.714 54.148 1.00 20.30 C -ATOM 3528 CG PRO A 222 12.941 13.210 54.386 1.00 23.19 C -ATOM 3529 CD PRO A 222 13.192 13.796 53.000 1.00 22.04 C -ATOM 3530 HA PRO A 222 12.961 10.672 52.256 1.00 0.00 H -ATOM 3531 HB3 PRO A 222 14.093 11.421 54.138 1.00 0.00 H -ATOM 3532 HB2 PRO A 222 12.558 11.132 54.931 1.00 0.00 H -ATOM 3533 HG3 PRO A 222 13.633 13.576 55.146 1.00 0.00 H -ATOM 3534 HG2 PRO A 222 11.929 13.458 54.709 1.00 0.00 H -ATOM 3535 HD2 PRO A 222 12.663 14.742 52.887 1.00 0.00 H -ATOM 3536 HD3 PRO A 222 14.258 13.971 52.846 1.00 0.00 H -ATOM 3537 N TYR A 223 10.615 9.879 52.608 1.00 22.29 N -ATOM 3538 CA TYR A 223 9.263 9.297 52.606 1.00 20.13 C -ATOM 3539 C TYR A 223 8.293 9.980 51.603 1.00 22.39 C -ATOM 3540 O TYR A 223 7.248 10.473 52.032 1.00 22.29 O -ATOM 3541 CB TYR A 223 8.661 9.268 54.037 1.00 17.46 C -ATOM 3542 CG TYR A 223 9.570 8.860 55.179 1.00 16.21 C -ATOM 3543 CD1 TYR A 223 9.697 7.506 55.555 1.00 18.60 C -ATOM 3544 CD2 TYR A 223 10.245 9.856 55.912 1.00 18.47 C -ATOM 3545 CE1 TYR A 223 10.477 7.158 56.676 1.00 17.73 C -ATOM 3546 CE2 TYR A 223 11.033 9.508 57.020 1.00 21.39 C -ATOM 3547 CZ TYR A 223 11.131 8.163 57.418 1.00 15.08 C -ATOM 3548 OH TYR A 223 11.849 7.843 58.530 1.00 23.29 O -ATOM 3549 H TYR A 223 11.360 9.208 52.472 1.00 0.00 H -ATOM 3550 HA TYR A 223 9.369 8.261 52.282 1.00 0.00 H -ATOM 3551 HB3 TYR A 223 7.797 8.605 54.045 1.00 0.00 H -ATOM 3552 HB2 TYR A 223 8.274 10.251 54.302 1.00 0.00 H -ATOM 3553 HD1 TYR A 223 9.178 6.739 54.999 1.00 0.00 H -ATOM 3554 HD2 TYR A 223 10.153 10.892 55.631 1.00 0.00 H -ATOM 3555 HE1 TYR A 223 10.560 6.123 56.977 1.00 0.00 H -ATOM 3556 HE2 TYR A 223 11.546 10.278 57.571 1.00 0.00 H -ATOM 3557 HH TYR A 223 12.122 8.622 59.029 1.00 0.00 H -ATOM 3558 N PRO A 224 8.659 10.080 50.301 1.00 24.17 N -ATOM 3559 CA PRO A 224 7.898 10.885 49.323 1.00 26.62 C -ATOM 3560 C PRO A 224 6.497 10.333 48.980 1.00 29.21 C -ATOM 3561 O PRO A 224 5.657 11.095 48.504 1.00 31.43 O -ATOM 3562 CB PRO A 224 8.820 10.899 48.094 1.00 26.81 C -ATOM 3563 CG PRO A 224 9.519 9.551 48.151 1.00 24.79 C -ATOM 3564 CD PRO A 224 9.746 9.353 49.645 1.00 22.89 C -ATOM 3565 HA PRO A 224 7.773 11.904 49.695 1.00 0.00 H -ATOM 3566 HB3 PRO A 224 9.553 11.700 48.199 1.00 0.00 H -ATOM 3567 HB2 PRO A 224 8.295 11.057 47.151 1.00 0.00 H -ATOM 3568 HG3 PRO A 224 10.431 9.501 47.560 1.00 0.00 H -ATOM 3569 HG2 PRO A 224 8.844 8.777 47.782 1.00 0.00 H -ATOM 3570 HD2 PRO A 224 9.732 8.293 49.895 1.00 0.00 H -ATOM 3571 HD3 PRO A 224 10.704 9.782 49.937 1.00 0.00 H -ATOM 3572 N ASP A 225 6.279 9.036 49.247 1.00 31.23 N -ATOM 3573 CA ASP A 225 5.032 8.292 49.058 1.00 31.67 C -ATOM 3574 C ASP A 225 4.095 8.366 50.284 1.00 30.90 C -ATOM 3575 O ASP A 225 2.962 7.896 50.186 1.00 31.76 O -ATOM 3576 CB ASP A 225 5.289 6.802 48.696 1.00 34.08 C -ATOM 3577 CG ASP A 225 6.212 6.004 49.635 1.00 40.08 C -ATOM 3578 OD1 ASP A 225 7.180 6.584 50.180 1.00 37.59 O -ATOM 3579 OD2 ASP A 225 5.968 4.783 49.734 1.00 48.73 O -ATOM 3580 H ASP A 225 7.028 8.477 49.636 1.00 0.00 H -ATOM 3581 HA ASP A 225 4.490 8.742 48.224 1.00 0.00 H -ATOM 3582 HB3 ASP A 225 5.715 6.747 47.694 1.00 0.00 H -ATOM 3583 HB2 ASP A 225 4.334 6.278 48.643 1.00 0.00 H -ATOM 3584 N VAL A 226 4.576 8.917 51.411 1.00 29.94 N -ATOM 3585 CA VAL A 226 3.857 8.959 52.681 1.00 31.86 C -ATOM 3586 C VAL A 226 3.400 10.404 52.938 1.00 33.00 C -ATOM 3587 O VAL A 226 4.243 11.295 53.045 1.00 34.12 O -ATOM 3588 CB VAL A 226 4.779 8.502 53.851 1.00 30.57 C -ATOM 3589 CG1 VAL A 226 4.099 8.536 55.233 1.00 31.79 C -ATOM 3590 CG2 VAL A 226 5.360 7.095 53.606 1.00 29.74 C -ATOM 3591 H VAL A 226 5.510 9.302 51.417 1.00 0.00 H -ATOM 3592 HA VAL A 226 2.984 8.304 52.659 1.00 0.00 H -ATOM 3593 HB VAL A 226 5.626 9.185 53.907 1.00 0.00 H -ATOM 3594 HG11 VAL A 226 4.732 8.067 55.985 1.00 0.00 H -ATOM 3595 HG12 VAL A 226 3.911 9.554 55.570 1.00 0.00 H -ATOM 3596 HG13 VAL A 226 3.149 8.000 55.225 1.00 0.00 H -ATOM 3597 HG21 VAL A 226 5.989 6.776 54.439 1.00 0.00 H -ATOM 3598 HG22 VAL A 226 4.569 6.355 53.486 1.00 0.00 H -ATOM 3599 HG23 VAL A 226 5.983 7.064 52.712 1.00 0.00 H -ATOM 3600 N ASN A 227 2.075 10.608 53.048 1.00 35.35 N -ATOM 3601 CA ASN A 227 1.460 11.889 53.429 1.00 36.69 C -ATOM 3602 C ASN A 227 1.849 12.253 54.870 1.00 37.75 C -ATOM 3603 O ASN A 227 2.001 11.353 55.694 1.00 36.50 O -ATOM 3604 CB ASN A 227 -0.075 11.810 53.275 1.00 35.80 C -ATOM 3605 CG ASN A 227 -0.566 11.664 51.830 1.00 37.76 C -ATOM 3606 ND2 ASN A 227 -1.828 11.265 51.668 1.00 36.69 N -ATOM 3607 OD1 ASN A 227 0.159 11.933 50.873 1.00 35.54 O -ATOM 3608 H ASN A 227 1.443 9.823 52.954 1.00 0.00 H -ATOM 3609 HA ASN A 227 1.855 12.645 52.747 1.00 0.00 H -ATOM 3610 HB3 ASN A 227 -0.526 12.723 53.667 1.00 0.00 H -ATOM 3611 HB2 ASN A 227 -0.468 10.991 53.877 1.00 0.00 H -ATOM 3612 HD22 ASN A 227 -2.211 11.157 50.740 1.00 0.00 H -ATOM 3613 HD21 ASN A 227 -2.400 11.043 52.471 1.00 0.00 H -ATOM 3614 N THR A 228 2.046 13.559 55.110 1.00 39.27 N -ATOM 3615 CA THR A 228 2.844 14.126 56.202 1.00 41.11 C -ATOM 3616 C THR A 228 2.681 13.488 57.603 1.00 41.50 C -ATOM 3617 O THR A 228 3.686 13.037 58.149 1.00 41.15 O -ATOM 3618 CB THR A 228 2.700 15.672 56.267 1.00 41.65 C -ATOM 3619 CG2 THR A 228 1.330 16.199 56.732 1.00 44.24 C -ATOM 3620 OG1 THR A 228 3.673 16.230 57.121 1.00 48.87 O -ATOM 3621 H THR A 228 1.846 14.209 54.364 1.00 0.00 H -ATOM 3622 HA THR A 228 3.875 13.925 55.907 1.00 0.00 H -ATOM 3623 HB THR A 228 2.887 16.076 55.273 1.00 0.00 H -ATOM 3624 HG21 THR A 228 1.253 17.275 56.571 1.00 0.00 H -ATOM 3625 HG22 THR A 228 0.517 15.734 56.174 1.00 0.00 H -ATOM 3626 HG23 THR A 228 1.155 16.024 57.793 1.00 0.00 H -ATOM 3627 HG1 THR A 228 3.444 17.153 57.279 1.00 0.00 H -ATOM 3628 N PHE A 229 1.441 13.391 58.117 1.00 43.40 N -ATOM 3629 CA PHE A 229 1.135 12.806 59.428 1.00 43.73 C -ATOM 3630 C PHE A 229 0.807 11.302 59.424 1.00 42.59 C -ATOM 3631 O PHE A 229 0.641 10.751 60.510 1.00 43.07 O -ATOM 3632 CB PHE A 229 0.077 13.651 60.181 1.00 48.03 C -ATOM 3633 CG PHE A 229 0.663 14.604 61.213 1.00 51.88 C -ATOM 3634 CD1 PHE A 229 1.351 14.089 62.335 1.00 53.41 C -ATOM 3635 CD2 PHE A 229 0.563 16.003 61.055 1.00 54.13 C -ATOM 3636 CE1 PHE A 229 1.901 14.953 63.273 1.00 51.05 C -ATOM 3637 CE2 PHE A 229 1.110 16.849 62.012 1.00 51.90 C -ATOM 3638 CZ PHE A 229 1.773 16.327 63.117 1.00 51.02 C -ATOM 3639 H PHE A 229 0.655 13.745 57.592 1.00 0.00 H -ATOM 3640 HA PHE A 229 2.048 12.849 60.025 1.00 0.00 H -ATOM 3641 HB3 PHE A 229 -0.614 13.010 60.730 1.00 0.00 H -ATOM 3642 HB2 PHE A 229 -0.550 14.200 59.477 1.00 0.00 H -ATOM 3643 HD1 PHE A 229 1.453 13.021 62.466 1.00 0.00 H -ATOM 3644 HD2 PHE A 229 0.055 16.421 60.198 1.00 0.00 H -ATOM 3645 HE1 PHE A 229 2.431 14.555 64.126 1.00 0.00 H -ATOM 3646 HE2 PHE A 229 1.026 17.920 61.895 1.00 0.00 H -ATOM 3647 HZ PHE A 229 2.200 16.993 63.853 1.00 0.00 H -ATOM 3648 N ASP A 230 0.799 10.641 58.252 1.00 38.78 N -ATOM 3649 CA ASP A 230 0.809 9.171 58.126 1.00 37.09 C -ATOM 3650 C ASP A 230 2.200 8.554 58.381 1.00 34.43 C -ATOM 3651 O ASP A 230 2.318 7.328 58.375 1.00 32.93 O -ATOM 3652 CB ASP A 230 0.224 8.653 56.788 1.00 36.59 C -ATOM 3653 CG ASP A 230 -1.198 9.129 56.474 1.00 33.90 C -ATOM 3654 OD1 ASP A 230 -1.554 9.072 55.277 1.00 31.33 O -ATOM 3655 OD2 ASP A 230 -1.936 9.451 57.430 1.00 38.86 O -ATOM 3656 H ASP A 230 0.952 11.150 57.391 1.00 0.00 H -ATOM 3657 HA ASP A 230 0.171 8.770 58.915 1.00 0.00 H -ATOM 3658 HB3 ASP A 230 0.211 7.562 56.781 1.00 0.00 H -ATOM 3659 HB2 ASP A 230 0.878 8.975 55.977 1.00 0.00 H -ATOM 3660 N ILE A 231 3.221 9.393 58.628 1.00 31.45 N -ATOM 3661 CA ILE A 231 4.575 8.979 58.988 1.00 31.74 C -ATOM 3662 C ILE A 231 4.658 8.244 60.342 1.00 30.23 C -ATOM 3663 O ILE A 231 5.486 7.346 60.477 1.00 30.73 O -ATOM 3664 CB ILE A 231 5.550 10.196 59.005 1.00 32.46 C -ATOM 3665 CG1 ILE A 231 7.041 9.806 59.091 1.00 37.17 C -ATOM 3666 CG2 ILE A 231 5.245 11.226 60.114 1.00 32.56 C -ATOM 3667 CD1 ILE A 231 7.487 8.755 58.070 1.00 41.88 C -ATOM 3668 H ILE A 231 3.056 10.390 58.598 1.00 0.00 H -ATOM 3669 HA ILE A 231 4.890 8.277 58.219 1.00 0.00 H -ATOM 3670 HB ILE A 231 5.417 10.709 58.051 1.00 0.00 H -ATOM 3671 HG13 ILE A 231 7.274 9.445 60.091 1.00 0.00 H -ATOM 3672 HG12 ILE A 231 7.652 10.700 58.957 1.00 0.00 H -ATOM 3673 HG21 ILE A 231 5.822 12.139 59.963 1.00 0.00 H -ATOM 3674 HG22 ILE A 231 4.192 11.502 60.135 1.00 0.00 H -ATOM 3675 HG23 ILE A 231 5.495 10.847 61.103 1.00 0.00 H -ATOM 3676 HD11 ILE A 231 8.570 8.704 58.057 1.00 0.00 H -ATOM 3677 HD12 ILE A 231 7.129 7.758 58.326 1.00 0.00 H -ATOM 3678 HD13 ILE A 231 7.144 8.998 57.064 1.00 0.00 H -ATOM 3679 N THR A 232 3.796 8.607 61.307 1.00 28.00 N -ATOM 3680 CA THR A 232 3.811 8.040 62.653 1.00 27.06 C -ATOM 3681 C THR A 232 3.426 6.546 62.669 1.00 24.35 C -ATOM 3682 O THR A 232 4.199 5.752 63.202 1.00 22.22 O -ATOM 3683 CB THR A 232 2.904 8.827 63.633 1.00 25.30 C -ATOM 3684 CG2 THR A 232 3.037 8.409 65.108 1.00 25.44 C -ATOM 3685 OG1 THR A 232 3.212 10.205 63.547 1.00 28.71 O -ATOM 3686 H THR A 232 3.136 9.354 61.143 1.00 0.00 H -ATOM 3687 HA THR A 232 4.836 8.117 63.022 1.00 0.00 H -ATOM 3688 HB THR A 232 1.861 8.718 63.335 1.00 0.00 H -ATOM 3689 HG21 THR A 232 2.440 9.052 65.755 1.00 0.00 H -ATOM 3690 HG22 THR A 232 2.694 7.389 65.269 1.00 0.00 H -ATOM 3691 HG23 THR A 232 4.073 8.471 65.445 1.00 0.00 H -ATOM 3692 HG1 THR A 232 2.726 10.670 64.233 1.00 0.00 H -ATOM 3693 N VAL A 233 2.309 6.179 62.009 1.00 24.48 N -ATOM 3694 CA VAL A 233 1.898 4.781 61.820 1.00 26.22 C -ATOM 3695 C VAL A 233 2.835 3.969 60.904 1.00 24.70 C -ATOM 3696 O VAL A 233 2.963 2.766 61.122 1.00 25.94 O -ATOM 3697 CB VAL A 233 0.452 4.632 61.269 1.00 26.66 C -ATOM 3698 CG1 VAL A 233 -0.594 5.027 62.323 1.00 29.01 C -ATOM 3699 CG2 VAL A 233 0.196 5.318 59.911 1.00 27.92 C -ATOM 3700 H VAL A 233 1.718 6.882 61.586 1.00 0.00 H -ATOM 3701 HA VAL A 233 1.923 4.309 62.803 1.00 0.00 H -ATOM 3702 HB VAL A 233 0.277 3.569 61.091 1.00 0.00 H -ATOM 3703 HG11 VAL A 233 -1.607 4.951 61.928 1.00 0.00 H -ATOM 3704 HG12 VAL A 233 -0.533 4.371 63.192 1.00 0.00 H -ATOM 3705 HG13 VAL A 233 -0.450 6.043 62.682 1.00 0.00 H -ATOM 3706 HG21 VAL A 233 -0.840 5.187 59.598 1.00 0.00 H -ATOM 3707 HG22 VAL A 233 0.387 6.388 59.960 1.00 0.00 H -ATOM 3708 HG23 VAL A 233 0.820 4.906 59.119 1.00 0.00 H -ATOM 3709 N TYR A 234 3.499 4.631 59.938 1.00 23.54 N -ATOM 3710 CA TYR A 234 4.501 4.025 59.056 1.00 23.98 C -ATOM 3711 C TYR A 234 5.720 3.504 59.842 1.00 23.05 C -ATOM 3712 O TYR A 234 6.137 2.368 59.623 1.00 23.44 O -ATOM 3713 CB TYR A 234 4.892 5.046 57.965 1.00 23.41 C -ATOM 3714 CG TYR A 234 5.830 4.538 56.887 1.00 23.02 C -ATOM 3715 CD1 TYR A 234 7.229 4.674 57.022 1.00 27.50 C -ATOM 3716 CD2 TYR A 234 5.292 3.935 55.732 1.00 25.56 C -ATOM 3717 CE1 TYR A 234 8.086 4.190 56.013 1.00 26.51 C -ATOM 3718 CE2 TYR A 234 6.147 3.461 54.721 1.00 25.66 C -ATOM 3719 CZ TYR A 234 7.541 3.582 54.865 1.00 25.21 C -ATOM 3720 OH TYR A 234 8.348 3.097 53.881 1.00 28.55 O -ATOM 3721 H TYR A 234 3.336 5.620 59.814 1.00 0.00 H -ATOM 3722 HA TYR A 234 4.031 3.170 58.566 1.00 0.00 H -ATOM 3723 HB3 TYR A 234 5.348 5.925 58.412 1.00 0.00 H -ATOM 3724 HB2 TYR A 234 3.989 5.406 57.469 1.00 0.00 H -ATOM 3725 HD1 TYR A 234 7.648 5.138 57.903 1.00 0.00 H -ATOM 3726 HD2 TYR A 234 4.223 3.834 55.617 1.00 0.00 H -ATOM 3727 HE1 TYR A 234 9.156 4.280 56.127 1.00 0.00 H -ATOM 3728 HE2 TYR A 234 5.731 2.999 53.838 1.00 0.00 H -ATOM 3729 HH TYR A 234 9.275 3.346 53.969 1.00 0.00 H -ATOM 3730 N LEU A 235 6.228 4.324 60.778 1.00 24.08 N -ATOM 3731 CA LEU A 235 7.330 3.974 61.675 1.00 24.07 C -ATOM 3732 C LEU A 235 6.937 2.926 62.733 1.00 26.32 C -ATOM 3733 O LEU A 235 7.767 2.068 63.034 1.00 26.18 O -ATOM 3734 CB LEU A 235 7.884 5.248 62.348 1.00 24.27 C -ATOM 3735 CG LEU A 235 8.515 6.276 61.381 1.00 19.28 C -ATOM 3736 CD1 LEU A 235 8.804 7.594 62.127 1.00 25.98 C -ATOM 3737 CD2 LEU A 235 9.758 5.727 60.651 1.00 22.79 C -ATOM 3738 H LEU A 235 5.828 5.246 60.901 1.00 0.00 H -ATOM 3739 HA LEU A 235 8.121 3.532 61.069 1.00 0.00 H -ATOM 3740 HB3 LEU A 235 8.625 4.975 63.102 1.00 0.00 H -ATOM 3741 HB2 LEU A 235 7.071 5.731 62.890 1.00 0.00 H -ATOM 3742 HG LEU A 235 7.798 6.514 60.600 1.00 0.00 H -ATOM 3743 HD11 LEU A 235 9.734 8.064 61.813 1.00 0.00 H -ATOM 3744 HD12 LEU A 235 8.008 8.315 61.945 1.00 0.00 H -ATOM 3745 HD13 LEU A 235 8.865 7.452 63.206 1.00 0.00 H -ATOM 3746 HD21 LEU A 235 10.552 6.465 60.550 1.00 0.00 H -ATOM 3747 HD22 LEU A 235 10.184 4.871 61.171 1.00 0.00 H -ATOM 3748 HD23 LEU A 235 9.501 5.405 59.642 1.00 0.00 H -ATOM 3749 N LEU A 236 5.691 2.979 63.250 1.00 26.22 N -ATOM 3750 CA LEU A 236 5.143 2.001 64.205 1.00 26.04 C -ATOM 3751 C LEU A 236 4.976 0.589 63.612 1.00 26.59 C -ATOM 3752 O LEU A 236 5.102 -0.380 64.360 1.00 28.44 O -ATOM 3753 CB LEU A 236 3.784 2.481 64.763 1.00 27.54 C -ATOM 3754 CG LEU A 236 3.849 3.662 65.755 1.00 25.41 C -ATOM 3755 CD1 LEU A 236 2.435 4.207 66.041 1.00 26.13 C -ATOM 3756 CD2 LEU A 236 4.581 3.294 67.059 1.00 26.96 C -ATOM 3757 H LEU A 236 5.068 3.724 62.968 1.00 0.00 H -ATOM 3758 HA LEU A 236 5.852 1.910 65.028 1.00 0.00 H -ATOM 3759 HB3 LEU A 236 3.279 1.654 65.268 1.00 0.00 H -ATOM 3760 HB2 LEU A 236 3.140 2.741 63.924 1.00 0.00 H -ATOM 3761 HG LEU A 236 4.415 4.469 65.300 1.00 0.00 H -ATOM 3762 HD11 LEU A 236 2.234 4.309 67.108 1.00 0.00 H -ATOM 3763 HD12 LEU A 236 2.301 5.189 65.591 1.00 0.00 H -ATOM 3764 HD13 LEU A 236 1.656 3.562 65.633 1.00 0.00 H -ATOM 3765 HD21 LEU A 236 4.355 3.997 67.862 1.00 0.00 H -ATOM 3766 HD22 LEU A 236 4.310 2.296 67.404 1.00 0.00 H -ATOM 3767 HD23 LEU A 236 5.660 3.314 66.919 1.00 0.00 H -ATOM 3768 N GLN A 237 4.736 0.492 62.292 1.00 26.18 N -ATOM 3769 CA GLN A 237 4.689 -0.764 61.534 1.00 24.20 C -ATOM 3770 C GLN A 237 6.049 -1.481 61.391 1.00 23.07 C -ATOM 3771 O GLN A 237 6.066 -2.624 60.933 1.00 25.73 O -ATOM 3772 CB GLN A 237 4.038 -0.507 60.159 1.00 22.96 C -ATOM 3773 CG GLN A 237 2.504 -0.383 60.229 1.00 22.63 C -ATOM 3774 CD GLN A 237 1.868 0.062 58.908 1.00 23.20 C -ATOM 3775 NE2 GLN A 237 0.544 0.220 58.908 1.00 22.22 N -ATOM 3776 OE1 GLN A 237 2.548 0.254 57.901 1.00 21.77 O -ATOM 3777 H GLN A 237 4.616 1.337 61.750 1.00 0.00 H -ATOM 3778 HA GLN A 237 4.047 -1.455 62.084 1.00 0.00 H -ATOM 3779 HB3 GLN A 237 4.281 -1.313 59.463 1.00 0.00 H -ATOM 3780 HB2 GLN A 237 4.466 0.397 59.724 1.00 0.00 H -ATOM 3781 HG3 GLN A 237 2.216 0.324 61.006 1.00 0.00 H -ATOM 3782 HG2 GLN A 237 2.073 -1.342 60.518 1.00 0.00 H -ATOM 3783 HE22 GLN A 237 0.071 0.517 58.067 1.00 0.00 H -ATOM 3784 HE21 GLN A 237 0.007 0.058 59.747 1.00 0.00 H -ATOM 3785 N GLY A 238 7.149 -0.820 61.796 1.00 21.71 N -ATOM 3786 CA GLY A 238 8.503 -1.367 61.759 1.00 23.57 C -ATOM 3787 C GLY A 238 9.207 -1.021 60.441 1.00 23.23 C -ATOM 3788 O GLY A 238 10.069 -1.786 60.010 1.00 26.62 O -ATOM 3789 H GLY A 238 7.044 0.107 62.182 1.00 0.00 H -ATOM 3790 HA3 GLY A 238 8.499 -2.448 61.911 1.00 0.00 H -ATOM 3791 HA2 GLY A 238 9.074 -0.935 62.581 1.00 0.00 H -ATOM 3792 N ARG A 239 8.835 0.101 59.798 1.00 20.29 N -ATOM 3793 CA ARG A 239 9.387 0.543 58.517 1.00 21.62 C -ATOM 3794 C ARG A 239 10.343 1.723 58.717 1.00 21.75 C -ATOM 3795 O ARG A 239 10.117 2.562 59.589 1.00 19.73 O -ATOM 3796 CB ARG A 239 8.261 0.943 57.545 1.00 23.10 C -ATOM 3797 CG ARG A 239 7.102 -0.062 57.472 1.00 21.42 C -ATOM 3798 CD ARG A 239 6.016 0.370 56.483 1.00 22.60 C -ATOM 3799 NE ARG A 239 4.978 -0.657 56.349 1.00 19.86 N -ATOM 3800 CZ ARG A 239 5.086 -1.804 55.659 1.00 23.15 C -ATOM 3801 NH1 ARG A 239 4.065 -2.668 55.674 1.00 17.39 N -ATOM 3802 NH2 ARG A 239 6.191 -2.099 54.958 1.00 23.10 N -ATOM 3803 H ARG A 239 8.119 0.693 60.197 1.00 0.00 H -ATOM 3804 HA ARG A 239 9.945 -0.271 58.052 1.00 0.00 H -ATOM 3805 HB3 ARG A 239 8.688 1.073 56.549 1.00 0.00 H -ATOM 3806 HB2 ARG A 239 7.859 1.917 57.820 1.00 0.00 H -ATOM 3807 HG3 ARG A 239 6.637 -0.095 58.457 1.00 0.00 H -ATOM 3808 HG2 ARG A 239 7.445 -1.076 57.266 1.00 0.00 H -ATOM 3809 HD3 ARG A 239 6.410 0.717 55.528 1.00 0.00 H -ATOM 3810 HD2 ARG A 239 5.490 1.216 56.927 1.00 0.00 H -ATOM 3811 HE ARG A 239 4.124 -0.479 56.867 1.00 0.00 H -ATOM 3812 HH12 ARG A 239 4.121 -3.538 55.164 1.00 0.00 H -ATOM 3813 HH11 ARG A 239 3.227 -2.454 56.196 1.00 0.00 H -ATOM 3814 HH22 ARG A 239 6.260 -2.964 54.442 1.00 0.00 H -ATOM 3815 HH21 ARG A 239 6.961 -1.446 54.937 1.00 0.00 H -ATOM 3816 N ARG A 240 11.379 1.768 57.873 1.00 21.28 N -ATOM 3817 CA ARG A 240 12.384 2.826 57.825 1.00 19.91 C -ATOM 3818 C ARG A 240 12.689 3.172 56.364 1.00 18.19 C -ATOM 3819 O ARG A 240 12.354 2.396 55.466 1.00 14.92 O -ATOM 3820 CB ARG A 240 13.671 2.351 58.540 1.00 21.23 C -ATOM 3821 CG ARG A 240 13.537 2.055 60.045 1.00 25.89 C -ATOM 3822 CD ARG A 240 13.261 3.306 60.895 1.00 20.34 C -ATOM 3823 NE ARG A 240 13.138 2.998 62.325 1.00 23.32 N -ATOM 3824 CZ ARG A 240 12.030 2.638 62.992 1.00 18.26 C -ATOM 3825 NH1 ARG A 240 10.847 2.497 62.381 1.00 18.57 N -ATOM 3826 NH2 ARG A 240 12.115 2.415 64.308 1.00 20.50 N -ATOM 3827 H ARG A 240 11.477 1.048 57.168 1.00 0.00 H -ATOM 3828 HA ARG A 240 11.998 3.733 58.294 1.00 0.00 H -ATOM 3829 HB3 ARG A 240 14.453 3.102 58.415 1.00 0.00 H -ATOM 3830 HB2 ARG A 240 14.047 1.455 58.043 1.00 0.00 H -ATOM 3831 HG3 ARG A 240 14.518 1.683 60.339 1.00 0.00 H -ATOM 3832 HG2 ARG A 240 12.839 1.249 60.272 1.00 0.00 H -ATOM 3833 HD3 ARG A 240 12.470 3.950 60.516 1.00 0.00 H -ATOM 3834 HD2 ARG A 240 14.170 3.904 60.851 1.00 0.00 H -ATOM 3835 HE ARG A 240 14.012 2.993 62.838 1.00 0.00 H -ATOM 3836 HH12 ARG A 240 10.027 2.224 62.905 1.00 0.00 H -ATOM 3837 HH11 ARG A 240 10.766 2.641 61.380 1.00 0.00 H -ATOM 3838 HH22 ARG A 240 11.298 2.111 64.827 1.00 0.00 H -ATOM 3839 HH21 ARG A 240 12.996 2.556 64.786 1.00 0.00 H -ATOM 3840 N LEU A 241 13.366 4.316 56.164 1.00 16.41 N -ATOM 3841 CA LEU A 241 13.960 4.751 54.896 1.00 17.07 C -ATOM 3842 C LEU A 241 14.879 3.661 54.316 1.00 16.72 C -ATOM 3843 O LEU A 241 15.737 3.154 55.038 1.00 17.85 O -ATOM 3844 CB LEU A 241 14.781 6.036 55.137 1.00 16.09 C -ATOM 3845 CG LEU A 241 13.954 7.313 55.379 1.00 19.15 C -ATOM 3846 CD1 LEU A 241 14.813 8.437 56.001 1.00 23.46 C -ATOM 3847 CD2 LEU A 241 13.229 7.768 54.096 1.00 21.41 C -ATOM 3848 H LEU A 241 13.598 4.887 56.968 1.00 0.00 H -ATOM 3849 HA LEU A 241 13.155 4.956 54.190 1.00 0.00 H -ATOM 3850 HB3 LEU A 241 15.450 6.215 54.298 1.00 0.00 H -ATOM 3851 HB2 LEU A 241 15.424 5.860 55.995 1.00 0.00 H -ATOM 3852 HG LEU A 241 13.195 7.061 56.115 1.00 0.00 H -ATOM 3853 HD11 LEU A 241 14.697 9.395 55.498 1.00 0.00 H -ATOM 3854 HD12 LEU A 241 14.540 8.593 57.046 1.00 0.00 H -ATOM 3855 HD13 LEU A 241 15.876 8.197 55.977 1.00 0.00 H -ATOM 3856 HD21 LEU A 241 13.451 8.798 53.823 1.00 0.00 H -ATOM 3857 HD22 LEU A 241 13.508 7.156 53.239 1.00 0.00 H -ATOM 3858 HD23 LEU A 241 12.149 7.690 54.208 1.00 0.00 H -ATOM 3859 N LEU A 242 14.667 3.325 53.033 1.00 19.85 N -ATOM 3860 CA LEU A 242 15.453 2.345 52.278 1.00 19.82 C -ATOM 3861 C LEU A 242 16.885 2.846 52.060 1.00 19.08 C -ATOM 3862 O LEU A 242 17.091 4.056 51.979 1.00 19.76 O -ATOM 3863 CB LEU A 242 14.793 2.089 50.903 1.00 22.30 C -ATOM 3864 CG LEU A 242 13.350 1.538 50.946 1.00 26.01 C -ATOM 3865 CD1 LEU A 242 12.750 1.465 49.526 1.00 28.01 C -ATOM 3866 CD2 LEU A 242 13.253 0.190 51.684 1.00 26.84 C -ATOM 3867 H LEU A 242 13.963 3.822 52.501 1.00 0.00 H -ATOM 3868 HA LEU A 242 15.491 1.417 52.851 1.00 0.00 H -ATOM 3869 HB3 LEU A 242 15.410 1.393 50.332 1.00 0.00 H -ATOM 3870 HB2 LEU A 242 14.800 3.020 50.333 1.00 0.00 H -ATOM 3871 HG LEU A 242 12.737 2.248 51.498 1.00 0.00 H -ATOM 3872 HD11 LEU A 242 11.810 2.014 49.473 1.00 0.00 H -ATOM 3873 HD12 LEU A 242 13.415 1.896 48.778 1.00 0.00 H -ATOM 3874 HD13 LEU A 242 12.547 0.441 49.211 1.00 0.00 H -ATOM 3875 HD21 LEU A 242 12.515 -0.478 51.239 1.00 0.00 H -ATOM 3876 HD22 LEU A 242 14.207 -0.338 51.676 1.00 0.00 H -ATOM 3877 HD23 LEU A 242 12.963 0.338 52.725 1.00 0.00 H -ATOM 3878 N GLN A 243 17.838 1.910 51.939 1.00 16.27 N -ATOM 3879 CA GLN A 243 19.245 2.208 51.675 1.00 18.29 C -ATOM 3880 C GLN A 243 19.418 2.892 50.299 1.00 18.27 C -ATOM 3881 O GLN A 243 19.080 2.262 49.295 1.00 17.23 O -ATOM 3882 CB GLN A 243 20.041 0.891 51.737 1.00 15.67 C -ATOM 3883 CG GLN A 243 21.562 1.107 51.582 1.00 21.65 C -ATOM 3884 CD GLN A 243 22.397 -0.145 51.838 1.00 20.92 C -ATOM 3885 NE2 GLN A 243 23.710 -0.024 51.655 1.00 22.41 N -ATOM 3886 OE1 GLN A 243 21.879 -1.204 52.185 1.00 22.35 O -ATOM 3887 H GLN A 243 17.593 0.933 52.007 1.00 0.00 H -ATOM 3888 HA GLN A 243 19.604 2.829 52.492 1.00 0.00 H -ATOM 3889 HB3 GLN A 243 19.689 0.194 50.974 1.00 0.00 H -ATOM 3890 HB2 GLN A 243 19.840 0.411 52.694 1.00 0.00 H -ATOM 3891 HG3 GLN A 243 21.897 1.889 52.264 1.00 0.00 H -ATOM 3892 HG2 GLN A 243 21.792 1.453 50.576 1.00 0.00 H -ATOM 3893 HE22 GLN A 243 24.322 -0.828 51.780 1.00 0.00 H -ATOM 3894 HE21 GLN A 243 24.117 0.854 51.357 1.00 0.00 H -ATOM 3895 N PRO A 244 19.945 4.141 50.264 1.00 18.14 N -ATOM 3896 CA PRO A 244 20.361 4.791 49.004 1.00 19.91 C -ATOM 3897 C PRO A 244 21.406 3.969 48.225 1.00 20.59 C -ATOM 3898 O PRO A 244 22.240 3.310 48.846 1.00 20.97 O -ATOM 3899 CB PRO A 244 20.932 6.149 49.454 1.00 20.47 C -ATOM 3900 CG PRO A 244 20.325 6.397 50.823 1.00 18.86 C -ATOM 3901 CD PRO A 244 20.217 5.005 51.415 1.00 21.00 C -ATOM 3902 HA PRO A 244 19.466 4.946 48.400 1.00 0.00 H -ATOM 3903 HB3 PRO A 244 20.695 6.950 48.756 1.00 0.00 H -ATOM 3904 HB2 PRO A 244 22.018 6.112 49.529 1.00 0.00 H -ATOM 3905 HG3 PRO A 244 19.321 6.801 50.695 1.00 0.00 H -ATOM 3906 HG2 PRO A 244 20.887 7.091 51.446 1.00 0.00 H -ATOM 3907 HD2 PRO A 244 21.149 4.700 51.885 1.00 0.00 H -ATOM 3908 HD3 PRO A 244 19.440 4.985 52.176 1.00 0.00 H -ATOM 3909 N GLU A 245 21.336 4.016 46.885 1.00 23.13 N -ATOM 3910 CA GLU A 245 22.224 3.297 45.962 1.00 25.55 C -ATOM 3911 C GLU A 245 23.731 3.469 46.253 1.00 24.80 C -ATOM 3912 O GLU A 245 24.455 2.474 46.282 1.00 25.47 O -ATOM 3913 CB GLU A 245 21.860 3.690 44.512 1.00 25.74 C -ATOM 3914 CG GLU A 245 22.782 3.089 43.425 1.00 30.54 C -ATOM 3915 CD GLU A 245 22.341 3.405 41.995 1.00 31.56 C -ATOM 3916 OE1 GLU A 245 21.645 4.427 41.802 1.00 37.64 O -ATOM 3917 OE2 GLU A 245 22.728 2.614 41.108 1.00 43.87 O -ATOM 3918 H GLU A 245 20.611 4.574 46.453 1.00 0.00 H -ATOM 3919 HA GLU A 245 22.002 2.235 46.081 1.00 0.00 H -ATOM 3920 HB3 GLU A 245 21.867 4.778 44.426 1.00 0.00 H -ATOM 3921 HB2 GLU A 245 20.832 3.382 44.315 1.00 0.00 H -ATOM 3922 HG3 GLU A 245 22.831 2.006 43.544 1.00 0.00 H -ATOM 3923 HG2 GLU A 245 23.801 3.464 43.528 1.00 0.00 H -ATOM 3924 N TYR A 246 24.150 4.722 46.487 1.00 23.98 N -ATOM 3925 CA TYR A 246 25.534 5.105 46.772 1.00 25.38 C -ATOM 3926 C TYR A 246 25.900 5.060 48.266 1.00 24.81 C -ATOM 3927 O TYR A 246 27.073 5.263 48.578 1.00 30.90 O -ATOM 3928 CB TYR A 246 25.798 6.500 46.169 1.00 23.22 C -ATOM 3929 CG TYR A 246 25.887 6.491 44.654 1.00 26.82 C -ATOM 3930 CD1 TYR A 246 24.728 6.633 43.863 1.00 16.58 C -ATOM 3931 CD2 TYR A 246 27.139 6.306 44.031 1.00 26.97 C -ATOM 3932 CE1 TYR A 246 24.820 6.586 42.458 1.00 18.70 C -ATOM 3933 CE2 TYR A 246 27.232 6.264 42.627 1.00 25.09 C -ATOM 3934 CZ TYR A 246 26.073 6.404 41.840 1.00 25.19 C -ATOM 3935 OH TYR A 246 26.162 6.357 40.479 1.00 26.20 O -ATOM 3936 H TYR A 246 23.478 5.479 46.456 1.00 0.00 H -ATOM 3937 HA TYR A 246 26.201 4.399 46.273 1.00 0.00 H -ATOM 3938 HB3 TYR A 246 26.744 6.896 46.539 1.00 0.00 H -ATOM 3939 HB2 TYR A 246 25.039 7.213 46.493 1.00 0.00 H -ATOM 3940 HD1 TYR A 246 23.763 6.762 44.327 1.00 0.00 H -ATOM 3941 HD2 TYR A 246 28.032 6.185 44.628 1.00 0.00 H -ATOM 3942 HE1 TYR A 246 23.926 6.681 41.859 1.00 0.00 H -ATOM 3943 HE2 TYR A 246 28.195 6.118 42.160 1.00 0.00 H -ATOM 3944 HH TYR A 246 27.051 6.163 40.170 1.00 0.00 H -ATOM 3945 N CYS A 247 24.932 4.778 49.158 1.00 25.88 N -ATOM 3946 CA CYS A 247 25.172 4.589 50.588 1.00 24.63 C -ATOM 3947 C CYS A 247 25.873 3.232 50.821 1.00 24.49 C -ATOM 3948 O CYS A 247 25.266 2.209 50.500 1.00 23.12 O -ATOM 3949 CB CYS A 247 23.856 4.650 51.388 1.00 26.80 C -ATOM 3950 SG CYS A 247 24.143 4.467 53.169 1.00 27.29 S -ATOM 3951 H CYS A 247 23.996 4.580 48.831 1.00 0.00 H -ATOM 3952 HA CYS A 247 25.774 5.432 50.913 1.00 0.00 H -ATOM 3953 HB3 CYS A 247 23.170 3.864 51.082 1.00 0.00 H -ATOM 3954 HB2 CYS A 247 23.358 5.603 51.229 1.00 0.00 H -ATOM 3955 HG CYS A 247 24.578 3.204 53.119 1.00 0.00 H -ATOM 3956 N PRO A 248 27.103 3.227 51.389 1.00 26.48 N -ATOM 3957 CA PRO A 248 27.760 1.972 51.796 1.00 26.01 C -ATOM 3958 C PRO A 248 27.053 1.332 53.008 1.00 25.34 C -ATOM 3959 O PRO A 248 26.492 2.058 53.830 1.00 25.93 O -ATOM 3960 CB PRO A 248 29.190 2.431 52.117 1.00 25.30 C -ATOM 3961 CG PRO A 248 29.035 3.849 52.636 1.00 26.26 C -ATOM 3962 CD PRO A 248 27.894 4.398 51.789 1.00 24.85 C -ATOM 3963 HA PRO A 248 27.775 1.258 50.970 1.00 0.00 H -ATOM 3964 HB3 PRO A 248 29.763 2.441 51.192 1.00 0.00 H -ATOM 3965 HB2 PRO A 248 29.724 1.787 52.812 1.00 0.00 H -ATOM 3966 HG3 PRO A 248 29.943 4.447 52.578 1.00 0.00 H -ATOM 3967 HG2 PRO A 248 28.734 3.808 53.681 1.00 0.00 H -ATOM 3968 HD2 PRO A 248 27.327 5.130 52.364 1.00 0.00 H -ATOM 3969 HD3 PRO A 248 28.287 4.884 50.896 1.00 0.00 H -ATOM 3970 N ASP A 249 27.074 -0.011 53.085 1.00 26.00 N -ATOM 3971 CA ASP A 249 26.391 -0.791 54.132 1.00 25.31 C -ATOM 3972 C ASP A 249 26.721 -0.405 55.595 1.00 24.79 C -ATOM 3973 O ASP A 249 25.771 -0.299 56.368 1.00 22.89 O -ATOM 3974 CB ASP A 249 26.453 -2.333 53.966 1.00 26.25 C -ATOM 3975 CG ASP A 249 26.138 -2.890 52.572 1.00 25.77 C -ATOM 3976 OD1 ASP A 249 25.560 -2.151 51.746 1.00 23.62 O -ATOM 3977 OD2 ASP A 249 26.426 -4.091 52.380 1.00 34.30 O -ATOM 3978 H ASP A 249 27.525 -0.550 52.359 1.00 0.00 H -ATOM 3979 HA ASP A 249 25.338 -0.530 54.007 1.00 0.00 H -ATOM 3980 HB3 ASP A 249 25.744 -2.787 54.659 1.00 0.00 H -ATOM 3981 HB2 ASP A 249 27.446 -2.686 54.242 1.00 0.00 H -ATOM 3982 N PRO A 250 27.997 -0.095 55.944 1.00 26.09 N -ATOM 3983 CA PRO A 250 28.347 0.437 57.278 1.00 24.30 C -ATOM 3984 C PRO A 250 27.722 1.793 57.647 1.00 22.72 C -ATOM 3985 O PRO A 250 27.465 2.015 58.829 1.00 20.18 O -ATOM 3986 CB PRO A 250 29.881 0.516 57.265 1.00 26.63 C -ATOM 3987 CG PRO A 250 30.306 -0.509 56.231 1.00 25.36 C -ATOM 3988 CD PRO A 250 29.212 -0.385 55.182 1.00 26.91 C -ATOM 3989 HA PRO A 250 28.039 -0.309 58.012 1.00 0.00 H -ATOM 3990 HB3 PRO A 250 30.323 0.329 58.244 1.00 0.00 H -ATOM 3991 HB2 PRO A 250 30.210 1.503 56.935 1.00 0.00 H -ATOM 3992 HG3 PRO A 250 30.278 -1.506 56.674 1.00 0.00 H -ATOM 3993 HG2 PRO A 250 31.308 -0.340 55.837 1.00 0.00 H -ATOM 3994 HD2 PRO A 250 29.426 0.460 54.533 1.00 0.00 H -ATOM 3995 HD3 PRO A 250 29.153 -1.284 54.569 1.00 0.00 H -ATOM 3996 N LEU A 251 27.475 2.669 56.657 1.00 22.22 N -ATOM 3997 CA LEU A 251 26.794 3.946 56.878 1.00 23.47 C -ATOM 3998 C LEU A 251 25.274 3.769 57.004 1.00 22.72 C -ATOM 3999 O LEU A 251 24.667 4.501 57.782 1.00 23.43 O -ATOM 4000 CB LEU A 251 27.173 4.957 55.777 1.00 23.51 C -ATOM 4001 CG LEU A 251 26.701 6.408 56.036 1.00 24.01 C -ATOM 4002 CD1 LEU A 251 27.392 7.044 57.264 1.00 25.91 C -ATOM 4003 CD2 LEU A 251 26.864 7.261 54.771 1.00 24.73 C -ATOM 4004 H LEU A 251 27.690 2.430 55.699 1.00 0.00 H -ATOM 4005 HA LEU A 251 27.148 4.346 57.828 1.00 0.00 H -ATOM 4006 HB3 LEU A 251 26.760 4.610 54.830 1.00 0.00 H -ATOM 4007 HB2 LEU A 251 28.254 4.963 55.648 1.00 0.00 H -ATOM 4008 HG LEU A 251 25.632 6.402 56.246 1.00 0.00 H -ATOM 4009 HD11 LEU A 251 27.856 8.005 57.040 1.00 0.00 H -ATOM 4010 HD12 LEU A 251 26.672 7.216 58.065 1.00 0.00 H -ATOM 4011 HD13 LEU A 251 28.180 6.409 57.668 1.00 0.00 H -ATOM 4012 HD21 LEU A 251 27.134 8.294 54.986 1.00 0.00 H -ATOM 4013 HD22 LEU A 251 27.617 6.853 54.094 1.00 0.00 H -ATOM 4014 HD23 LEU A 251 25.922 7.288 54.231 1.00 0.00 H -ATOM 4015 N TYR A 252 24.686 2.790 56.292 1.00 22.04 N -ATOM 4016 CA TYR A 252 23.271 2.445 56.442 1.00 23.29 C -ATOM 4017 C TYR A 252 22.969 1.799 57.806 1.00 24.91 C -ATOM 4018 O TYR A 252 21.920 2.086 58.375 1.00 24.29 O -ATOM 4019 CB TYR A 252 22.783 1.571 55.269 1.00 21.35 C -ATOM 4020 CG TYR A 252 21.281 1.338 55.268 1.00 21.41 C -ATOM 4021 CD1 TYR A 252 20.402 2.440 55.199 1.00 17.65 C -ATOM 4022 CD2 TYR A 252 20.755 0.033 55.368 1.00 16.12 C -ATOM 4023 CE1 TYR A 252 19.010 2.244 55.257 1.00 18.22 C -ATOM 4024 CE2 TYR A 252 19.360 -0.165 55.410 1.00 14.55 C -ATOM 4025 CZ TYR A 252 18.489 0.941 55.363 1.00 18.60 C -ATOM 4026 OH TYR A 252 17.140 0.749 55.417 1.00 18.05 O -ATOM 4027 H TYR A 252 25.234 2.219 55.661 1.00 0.00 H -ATOM 4028 HA TYR A 252 22.717 3.385 56.405 1.00 0.00 H -ATOM 4029 HB3 TYR A 252 23.307 0.613 55.268 1.00 0.00 H -ATOM 4030 HB2 TYR A 252 23.039 2.049 54.325 1.00 0.00 H -ATOM 4031 HD1 TYR A 252 20.791 3.443 55.112 1.00 0.00 H -ATOM 4032 HD2 TYR A 252 21.416 -0.820 55.420 1.00 0.00 H -ATOM 4033 HE1 TYR A 252 18.352 3.099 55.212 1.00 0.00 H -ATOM 4034 HE2 TYR A 252 18.963 -1.166 55.489 1.00 0.00 H -ATOM 4035 HH TYR A 252 16.649 1.578 55.372 1.00 0.00 H -ATOM 4036 N GLU A 253 23.919 1.014 58.342 1.00 22.33 N -ATOM 4037 CA GLU A 253 23.907 0.518 59.720 1.00 22.04 C -ATOM 4038 C GLU A 253 23.902 1.655 60.757 1.00 21.08 C -ATOM 4039 O GLU A 253 23.144 1.563 61.719 1.00 20.55 O -ATOM 4040 CB GLU A 253 25.115 -0.405 59.951 1.00 22.20 C -ATOM 4041 CG GLU A 253 25.012 -1.778 59.261 1.00 21.66 C -ATOM 4042 CD GLU A 253 26.314 -2.585 59.325 1.00 27.62 C -ATOM 4043 OE1 GLU A 253 27.276 -2.115 59.976 1.00 32.04 O -ATOM 4044 OE2 GLU A 253 26.324 -3.671 58.706 1.00 35.95 O -ATOM 4045 H GLU A 253 24.743 0.792 57.799 1.00 0.00 H -ATOM 4046 HA GLU A 253 22.993 -0.061 59.864 1.00 0.00 H -ATOM 4047 HB3 GLU A 253 25.265 -0.562 61.021 1.00 0.00 H -ATOM 4048 HB2 GLU A 253 26.009 0.103 59.596 1.00 0.00 H -ATOM 4049 HG3 GLU A 253 24.728 -1.667 58.216 1.00 0.00 H -ATOM 4050 HG2 GLU A 253 24.220 -2.364 59.727 1.00 0.00 H -ATOM 4051 N VAL A 254 24.695 2.718 60.521 1.00 20.50 N -ATOM 4052 CA VAL A 254 24.710 3.938 61.334 1.00 20.10 C -ATOM 4053 C VAL A 254 23.369 4.707 61.291 1.00 22.14 C -ATOM 4054 O VAL A 254 22.927 5.161 62.345 1.00 22.83 O -ATOM 4055 CB VAL A 254 25.905 4.872 60.960 1.00 22.68 C -ATOM 4056 CG1 VAL A 254 25.787 6.330 61.445 1.00 21.46 C -ATOM 4057 CG2 VAL A 254 27.239 4.288 61.458 1.00 24.14 C -ATOM 4058 H VAL A 254 25.288 2.721 59.703 1.00 0.00 H -ATOM 4059 HA VAL A 254 24.854 3.622 62.370 1.00 0.00 H -ATOM 4060 HB VAL A 254 25.979 4.914 59.876 1.00 0.00 H -ATOM 4061 HG11 VAL A 254 26.713 6.881 61.275 1.00 0.00 H -ATOM 4062 HG12 VAL A 254 24.998 6.873 60.925 1.00 0.00 H -ATOM 4063 HG13 VAL A 254 25.570 6.358 62.510 1.00 0.00 H -ATOM 4064 HG21 VAL A 254 28.085 4.880 61.109 1.00 0.00 H -ATOM 4065 HG22 VAL A 254 27.277 4.267 62.548 1.00 0.00 H -ATOM 4066 HG23 VAL A 254 27.389 3.269 61.107 1.00 0.00 H -ATOM 4067 N MET A 255 22.722 4.794 60.111 1.00 20.97 N -ATOM 4068 CA MET A 255 21.375 5.362 59.955 1.00 19.51 C -ATOM 4069 C MET A 255 20.306 4.578 60.738 1.00 18.97 C -ATOM 4070 O MET A 255 19.492 5.199 61.416 1.00 18.82 O -ATOM 4071 CB MET A 255 20.948 5.424 58.476 1.00 21.27 C -ATOM 4072 CG MET A 255 21.747 6.362 57.569 1.00 19.54 C -ATOM 4073 SD MET A 255 21.154 6.286 55.857 1.00 24.04 S -ATOM 4074 CE MET A 255 22.598 6.939 54.993 1.00 26.65 C -ATOM 4075 H MET A 255 23.147 4.407 59.279 1.00 0.00 H -ATOM 4076 HA MET A 255 21.395 6.381 60.347 1.00 0.00 H -ATOM 4077 HB3 MET A 255 19.914 5.756 58.437 1.00 0.00 H -ATOM 4078 HB2 MET A 255 20.946 4.426 58.039 1.00 0.00 H -ATOM 4079 HG3 MET A 255 22.804 6.110 57.592 1.00 0.00 H -ATOM 4080 HG2 MET A 255 21.664 7.389 57.923 1.00 0.00 H -ATOM 4081 HE1 MET A 255 22.428 6.942 53.916 1.00 0.00 H -ATOM 4082 HE2 MET A 255 22.806 7.952 55.313 1.00 0.00 H -ATOM 4083 HE3 MET A 255 23.474 6.332 55.215 1.00 0.00 H -ATOM 4084 N LEU A 256 20.330 3.238 60.646 1.00 17.12 N -ATOM 4085 CA LEU A 256 19.389 2.353 61.337 1.00 18.97 C -ATOM 4086 C LEU A 256 19.552 2.383 62.868 1.00 19.54 C -ATOM 4087 O LEU A 256 18.536 2.375 63.562 1.00 20.46 O -ATOM 4088 CB LEU A 256 19.513 0.913 60.797 1.00 21.01 C -ATOM 4089 CG LEU A 256 19.043 0.717 59.336 1.00 19.59 C -ATOM 4090 CD1 LEU A 256 19.481 -0.668 58.817 1.00 19.01 C -ATOM 4091 CD2 LEU A 256 17.529 0.968 59.154 1.00 20.56 C -ATOM 4092 H LEU A 256 21.017 2.789 60.053 1.00 0.00 H -ATOM 4093 HA LEU A 256 18.383 2.719 61.126 1.00 0.00 H -ATOM 4094 HB3 LEU A 256 18.949 0.229 61.433 1.00 0.00 H -ATOM 4095 HB2 LEU A 256 20.556 0.602 60.882 1.00 0.00 H -ATOM 4096 HG LEU A 256 19.542 1.455 58.711 1.00 0.00 H -ATOM 4097 HD11 LEU A 256 18.708 -1.175 58.240 1.00 0.00 H -ATOM 4098 HD12 LEU A 256 20.352 -0.572 58.169 1.00 0.00 H -ATOM 4099 HD13 LEU A 256 19.765 -1.338 59.630 1.00 0.00 H -ATOM 4100 HD21 LEU A 256 17.011 0.127 58.695 1.00 0.00 H -ATOM 4101 HD22 LEU A 256 17.028 1.161 60.101 1.00 0.00 H -ATOM 4102 HD23 LEU A 256 17.356 1.833 58.514 1.00 0.00 H -ATOM 4103 N LYS A 257 20.802 2.480 63.361 1.00 22.82 N -ATOM 4104 CA LYS A 257 21.135 2.722 64.770 1.00 24.97 C -ATOM 4105 C LYS A 257 20.558 4.045 65.302 1.00 24.35 C -ATOM 4106 O LYS A 257 20.032 4.063 66.414 1.00 21.09 O -ATOM 4107 CB LYS A 257 22.663 2.742 64.959 1.00 26.78 C -ATOM 4108 CG LYS A 257 23.366 1.383 65.022 1.00 33.01 C -ATOM 4109 CD LYS A 257 24.865 1.576 65.328 1.00 36.31 C -ATOM 4110 CE LYS A 257 25.787 0.736 64.441 1.00 40.11 C -ATOM 4111 NZ LYS A 257 27.200 1.028 64.732 1.00 38.72 N -ATOM 4112 H LYS A 257 21.586 2.452 62.721 1.00 0.00 H -ATOM 4113 HA LYS A 257 20.714 1.907 65.361 1.00 0.00 H -ATOM 4114 HB3 LYS A 257 22.891 3.218 65.907 1.00 0.00 H -ATOM 4115 HB2 LYS A 257 23.127 3.370 64.200 1.00 0.00 H -ATOM 4116 HG3 LYS A 257 23.219 0.835 64.094 1.00 0.00 H -ATOM 4117 HG2 LYS A 257 22.914 0.770 65.803 1.00 0.00 H -ATOM 4118 HD3 LYS A 257 25.046 1.318 66.372 1.00 0.00 H -ATOM 4119 HD2 LYS A 257 25.144 2.627 65.233 1.00 0.00 H -ATOM 4120 HE3 LYS A 257 25.601 0.956 63.388 1.00 0.00 H -ATOM 4121 HE2 LYS A 257 25.598 -0.328 64.589 1.00 0.00 H -ATOM 4122 HZ1 LYS A 257 27.399 0.801 65.696 1.00 0.00 H -ATOM 4123 HZ2 LYS A 257 27.787 0.474 64.125 1.00 0.00 H -ATOM 4124 HZ3 LYS A 257 27.381 2.008 64.575 1.00 0.00 H -ATOM 4125 N CYS A 258 20.647 5.113 64.489 1.00 22.00 N -ATOM 4126 CA CYS A 258 20.076 6.432 64.771 1.00 22.24 C -ATOM 4127 C CYS A 258 18.546 6.403 64.918 1.00 19.64 C -ATOM 4128 O CYS A 258 18.009 7.212 65.671 1.00 18.75 O -ATOM 4129 CB CYS A 258 20.457 7.469 63.697 1.00 21.47 C -ATOM 4130 SG CYS A 258 22.201 7.936 63.826 1.00 24.32 S -ATOM 4131 H CYS A 258 21.108 5.014 63.594 1.00 0.00 H -ATOM 4132 HA CYS A 258 20.477 6.759 65.731 1.00 0.00 H -ATOM 4133 HB3 CYS A 258 19.849 8.365 63.789 1.00 0.00 H -ATOM 4134 HB2 CYS A 258 20.280 7.095 62.695 1.00 0.00 H -ATOM 4135 HG CYS A 258 22.687 6.773 63.378 1.00 0.00 H -ATOM 4136 N TRP A 259 17.882 5.466 64.221 1.00 20.56 N -ATOM 4137 CA TRP A 259 16.430 5.311 64.213 1.00 21.48 C -ATOM 4138 C TRP A 259 15.933 4.150 65.095 1.00 22.31 C -ATOM 4139 O TRP A 259 14.818 3.677 64.869 1.00 15.69 O -ATOM 4140 CB TRP A 259 15.934 5.167 62.764 1.00 21.89 C -ATOM 4141 CG TRP A 259 16.391 6.183 61.764 1.00 18.27 C -ATOM 4142 CD1 TRP A 259 16.531 7.511 61.972 1.00 18.62 C -ATOM 4143 CD2 TRP A 259 16.706 5.962 60.359 1.00 13.78 C -ATOM 4144 CE2 TRP A 259 17.040 7.217 59.767 1.00 17.49 C -ATOM 4145 CE3 TRP A 259 16.752 4.821 59.523 1.00 18.08 C -ATOM 4146 NE1 TRP A 259 16.915 8.124 60.800 1.00 14.84 N -ATOM 4147 CZ2 TRP A 259 17.391 7.330 58.412 1.00 16.21 C -ATOM 4148 CZ3 TRP A 259 17.120 4.923 58.167 1.00 17.99 C -ATOM 4149 CH2 TRP A 259 17.443 6.176 57.613 1.00 16.25 C -ATOM 4150 H TRP A 259 18.398 4.834 63.624 1.00 0.00 H -ATOM 4151 HA TRP A 259 15.987 6.219 64.612 1.00 0.00 H -ATOM 4152 HB3 TRP A 259 14.845 5.185 62.750 1.00 0.00 H -ATOM 4153 HB2 TRP A 259 16.236 4.193 62.380 1.00 0.00 H -ATOM 4154 HD1 TRP A 259 16.370 8.004 62.918 1.00 0.00 H -ATOM 4155 HE3 TRP A 259 16.508 3.853 59.934 1.00 0.00 H -ATOM 4156 HE1 TRP A 259 17.076 9.120 60.739 1.00 0.00 H -ATOM 4157 HZ2 TRP A 259 17.621 8.288 57.979 1.00 0.00 H -ATOM 4158 HZ3 TRP A 259 17.153 4.039 57.548 1.00 0.00 H -ATOM 4159 HH2 TRP A 259 17.725 6.253 56.573 1.00 0.00 H -ATOM 4160 N HIE A 260 16.727 3.715 66.094 1.00 21.41 N -ATOM 4161 CA HIE A 260 16.311 2.719 67.091 1.00 22.13 C -ATOM 4162 C HIE A 260 15.093 3.243 67.890 1.00 23.25 C -ATOM 4163 O HIE A 260 15.121 4.409 68.284 1.00 23.46 O -ATOM 4164 CB HIE A 260 17.500 2.427 68.035 1.00 21.33 C -ATOM 4165 CG HIE A 260 17.341 1.174 68.866 1.00 22.44 C -ATOM 4166 CD2 HIE A 260 18.012 -0.026 68.754 1.00 28.14 C -ATOM 4167 ND1 HIE A 260 16.415 1.066 69.912 1.00 23.90 N -ATOM 4168 CE1 HIE A 260 16.545 -0.173 70.365 1.00 28.12 C -ATOM 4169 NE2 HIE A 260 17.482 -0.864 69.719 1.00 21.69 N -ATOM 4170 H HIE A 260 17.641 4.126 66.222 1.00 0.00 H -ATOM 4171 HA HIE A 260 16.077 1.819 66.524 1.00 0.00 H -ATOM 4172 HB3 HIE A 260 17.687 3.267 68.705 1.00 0.00 H -ATOM 4173 HB2 HIE A 260 18.408 2.299 67.446 1.00 0.00 H -ATOM 4174 HD2 HIE A 260 18.796 -0.342 68.082 1.00 0.00 H -ATOM 4175 HE1 HIE A 260 15.962 -0.574 71.181 1.00 0.00 H -ATOM 4176 HE2 HIE A 260 17.765 -1.818 69.907 1.00 0.00 H -ATOM 4177 N PRO A 261 14.041 2.412 68.089 1.00 24.74 N -ATOM 4178 CA PRO A 261 12.813 2.840 68.792 1.00 25.53 C -ATOM 4179 C PRO A 261 13.014 3.355 70.232 1.00 26.41 C -ATOM 4180 O PRO A 261 12.299 4.275 70.629 1.00 26.43 O -ATOM 4181 CB PRO A 261 11.895 1.607 68.732 1.00 26.23 C -ATOM 4182 CG PRO A 261 12.836 0.429 68.537 1.00 26.40 C -ATOM 4183 CD PRO A 261 13.931 1.016 67.658 1.00 22.61 C -ATOM 4184 HA PRO A 261 12.352 3.649 68.222 1.00 0.00 H -ATOM 4185 HB3 PRO A 261 11.238 1.693 67.865 1.00 0.00 H -ATOM 4186 HB2 PRO A 261 11.256 1.487 69.608 1.00 0.00 H -ATOM 4187 HG3 PRO A 261 12.353 -0.445 68.100 1.00 0.00 H -ATOM 4188 HG2 PRO A 261 13.257 0.137 69.501 1.00 0.00 H -ATOM 4189 HD2 PRO A 261 14.849 0.439 67.760 1.00 0.00 H -ATOM 4190 HD3 PRO A 261 13.633 0.999 66.610 1.00 0.00 H -ATOM 4191 N LYS A 262 14.010 2.810 70.953 1.00 26.75 N -ATOM 4192 CA LYS A 262 14.469 3.338 72.235 1.00 26.01 C -ATOM 4193 C LYS A 262 15.599 4.352 72.020 1.00 25.79 C -ATOM 4194 O LYS A 262 16.607 4.027 71.392 1.00 24.38 O -ATOM 4195 CB LYS A 262 14.888 2.187 73.169 1.00 26.29 C -ATOM 4196 CG LYS A 262 13.668 1.463 73.764 1.00 32.36 C -ATOM 4197 CD LYS A 262 13.996 0.627 75.008 1.00 32.41 C -ATOM 4198 CE LYS A 262 12.729 0.177 75.748 1.00 36.90 C -ATOM 4199 NZ LYS A 262 13.059 -0.488 77.019 1.00 36.94 N -ATOM 4200 H LYS A 262 14.579 2.077 70.551 1.00 0.00 H -ATOM 4201 HA LYS A 262 13.644 3.863 72.720 1.00 0.00 H -ATOM 4202 HB3 LYS A 262 15.459 2.611 73.995 1.00 0.00 H -ATOM 4203 HB2 LYS A 262 15.563 1.489 72.674 1.00 0.00 H -ATOM 4204 HG3 LYS A 262 13.208 0.832 73.002 1.00 0.00 H -ATOM 4205 HG2 LYS A 262 12.914 2.202 74.038 1.00 0.00 H -ATOM 4206 HD3 LYS A 262 14.624 1.205 75.685 1.00 0.00 H -ATOM 4207 HD2 LYS A 262 14.584 -0.244 74.714 1.00 0.00 H -ATOM 4208 HE3 LYS A 262 12.145 -0.503 75.127 1.00 0.00 H -ATOM 4209 HE2 LYS A 262 12.094 1.036 75.972 1.00 0.00 H -ATOM 4210 HZ1 LYS A 262 13.574 0.154 77.606 1.00 0.00 H -ATOM 4211 HZ2 LYS A 262 12.210 -0.766 77.489 1.00 0.00 H -ATOM 4212 HZ3 LYS A 262 13.627 -1.303 76.836 1.00 0.00 H -ATOM 4213 N ALA A 263 15.388 5.560 72.566 1.00 26.42 N -ATOM 4214 CA ALA A 263 16.283 6.712 72.503 1.00 23.52 C -ATOM 4215 C ALA A 263 17.681 6.456 73.086 1.00 23.41 C -ATOM 4216 O ALA A 263 18.667 6.871 72.480 1.00 21.50 O -ATOM 4217 CB ALA A 263 15.598 7.893 73.209 1.00 25.57 C -ATOM 4218 H ALA A 263 14.527 5.715 73.076 1.00 0.00 H -ATOM 4219 HA ALA A 263 16.408 6.972 71.455 1.00 0.00 H -ATOM 4220 HB1 ALA A 263 16.247 8.763 73.271 1.00 0.00 H -ATOM 4221 HB2 ALA A 263 14.699 8.198 72.673 1.00 0.00 H -ATOM 4222 HB3 ALA A 263 15.305 7.633 74.228 1.00 0.00 H -ATOM 4223 N GLU A 264 17.737 5.750 74.227 1.00 25.00 N -ATOM 4224 CA GLU A 264 18.961 5.401 74.958 1.00 27.53 C -ATOM 4225 C GLU A 264 19.889 4.441 74.186 1.00 28.45 C -ATOM 4226 O GLU A 264 21.099 4.483 74.404 1.00 30.71 O -ATOM 4227 CB GLU A 264 18.650 4.828 76.372 1.00 29.43 C -ATOM 4228 CG GLU A 264 17.255 5.107 76.981 1.00 39.45 C -ATOM 4229 CD GLU A 264 16.160 4.210 76.398 1.00 42.41 C -ATOM 4230 OE1 GLU A 264 15.272 4.763 75.712 1.00 43.08 O -ATOM 4231 OE2 GLU A 264 16.249 2.983 76.620 1.00 49.71 O -ATOM 4232 H GLU A 264 16.870 5.437 74.648 1.00 0.00 H -ATOM 4233 HA GLU A 264 19.502 6.338 75.098 1.00 0.00 H -ATOM 4234 HB3 GLU A 264 19.392 5.235 77.059 1.00 0.00 H -ATOM 4235 HB2 GLU A 264 18.826 3.750 76.394 1.00 0.00 H -ATOM 4236 HG3 GLU A 264 16.988 6.159 76.870 1.00 0.00 H -ATOM 4237 HG2 GLU A 264 17.289 4.915 78.054 1.00 0.00 H -ATOM 4238 N MET A 265 19.308 3.610 73.305 1.00 27.21 N -ATOM 4239 CA MET A 265 20.012 2.635 72.469 1.00 26.49 C -ATOM 4240 C MET A 265 20.590 3.227 71.172 1.00 25.82 C -ATOM 4241 O MET A 265 21.374 2.543 70.512 1.00 26.16 O -ATOM 4242 CB MET A 265 19.054 1.473 72.153 1.00 25.92 C -ATOM 4243 CG MET A 265 18.643 0.633 73.372 1.00 35.08 C -ATOM 4244 SD MET A 265 19.998 -0.160 74.288 1.00 48.17 S -ATOM 4245 CE MET A 265 20.771 -1.146 72.976 1.00 48.56 C -ATOM 4246 H MET A 265 18.306 3.653 73.181 1.00 0.00 H -ATOM 4247 HA MET A 265 20.865 2.245 73.025 1.00 0.00 H -ATOM 4248 HB3 MET A 265 19.483 0.815 71.397 1.00 0.00 H -ATOM 4249 HB2 MET A 265 18.154 1.886 71.702 1.00 0.00 H -ATOM 4250 HG3 MET A 265 17.956 -0.147 73.048 1.00 0.00 H -ATOM 4251 HG2 MET A 265 18.081 1.250 74.074 1.00 0.00 H -ATOM 4252 HE1 MET A 265 21.535 -1.797 73.398 1.00 0.00 H -ATOM 4253 HE2 MET A 265 20.025 -1.764 72.478 1.00 0.00 H -ATOM 4254 HE3 MET A 265 21.243 -0.500 72.236 1.00 0.00 H -ATOM 4255 N ARG A 266 20.232 4.478 70.835 1.00 25.27 N -ATOM 4256 CA ARG A 266 20.838 5.228 69.734 1.00 23.86 C -ATOM 4257 C ARG A 266 22.264 5.678 70.113 1.00 22.91 C -ATOM 4258 O ARG A 266 22.510 5.950 71.290 1.00 21.22 O -ATOM 4259 CB ARG A 266 19.979 6.460 69.404 1.00 22.84 C -ATOM 4260 CG ARG A 266 18.529 6.133 69.049 1.00 20.80 C -ATOM 4261 CD ARG A 266 17.675 7.391 68.905 1.00 22.49 C -ATOM 4262 NE ARG A 266 16.277 6.995 68.743 1.00 19.68 N -ATOM 4263 CZ ARG A 266 15.203 7.694 69.128 1.00 26.71 C -ATOM 4264 NH1 ARG A 266 15.309 8.946 69.587 1.00 21.93 N -ATOM 4265 NH2 ARG A 266 14.006 7.103 69.072 1.00 17.01 N -ATOM 4266 H ARG A 266 19.585 4.987 71.422 1.00 0.00 H -ATOM 4267 HA ARG A 266 20.852 4.562 68.871 1.00 0.00 H -ATOM 4268 HB3 ARG A 266 20.414 7.003 68.570 1.00 0.00 H -ATOM 4269 HB2 ARG A 266 19.994 7.143 70.252 1.00 0.00 H -ATOM 4270 HG3 ARG A 266 18.077 5.502 69.813 1.00 0.00 H -ATOM 4271 HG2 ARG A 266 18.504 5.558 68.123 1.00 0.00 H -ATOM 4272 HD3 ARG A 266 17.980 8.009 68.063 1.00 0.00 H -ATOM 4273 HD2 ARG A 266 17.795 7.998 69.802 1.00 0.00 H -ATOM 4274 HE ARG A 266 16.122 6.065 68.372 1.00 0.00 H -ATOM 4275 HH12 ARG A 266 14.485 9.430 69.943 1.00 0.00 H -ATOM 4276 HH11 ARG A 266 16.205 9.416 69.589 1.00 0.00 H -ATOM 4277 HH22 ARG A 266 13.174 7.597 69.396 1.00 0.00 H -ATOM 4278 HH21 ARG A 266 13.931 6.141 68.771 1.00 0.00 H -ATOM 4279 N PRO A 267 23.176 5.763 69.121 1.00 23.87 N -ATOM 4280 CA PRO A 267 24.565 6.178 69.356 1.00 24.32 C -ATOM 4281 C PRO A 267 24.660 7.661 69.742 1.00 24.24 C -ATOM 4282 O PRO A 267 23.953 8.492 69.176 1.00 24.73 O -ATOM 4283 CB PRO A 267 25.258 5.889 68.012 1.00 25.43 C -ATOM 4284 CG PRO A 267 24.157 6.017 66.972 1.00 29.92 C -ATOM 4285 CD PRO A 267 22.934 5.487 67.708 1.00 24.51 C -ATOM 4286 HA PRO A 267 25.016 5.566 70.140 1.00 0.00 H -ATOM 4287 HB3 PRO A 267 25.637 4.867 68.017 1.00 0.00 H -ATOM 4288 HB2 PRO A 267 26.107 6.542 67.806 1.00 0.00 H -ATOM 4289 HG3 PRO A 267 24.366 5.485 66.044 1.00 0.00 H -ATOM 4290 HG2 PRO A 267 24.006 7.069 66.729 1.00 0.00 H -ATOM 4291 HD2 PRO A 267 22.023 5.940 67.322 1.00 0.00 H -ATOM 4292 HD3 PRO A 267 22.855 4.407 67.617 1.00 0.00 H -ATOM 4293 N SER A 268 25.554 7.968 70.691 1.00 22.44 N -ATOM 4294 CA SER A 268 25.986 9.332 70.993 1.00 21.37 C -ATOM 4295 C SER A 268 26.663 9.987 69.773 1.00 19.91 C -ATOM 4296 O SER A 268 27.218 9.275 68.935 1.00 21.32 O -ATOM 4297 CB SER A 268 26.920 9.278 72.221 1.00 20.72 C -ATOM 4298 OG SER A 268 28.183 8.706 71.928 1.00 24.03 O -ATOM 4299 H SER A 268 26.085 7.227 71.133 1.00 0.00 H -ATOM 4300 HA SER A 268 25.100 9.915 71.254 1.00 0.00 H -ATOM 4301 HB3 SER A 268 26.456 8.708 73.026 1.00 0.00 H -ATOM 4302 HB2 SER A 268 27.081 10.280 72.613 1.00 0.00 H -ATOM 4303 HG SER A 268 28.078 7.749 71.895 1.00 0.00 H -ATOM 4304 N PHE A 269 26.642 11.327 69.707 1.00 18.79 N -ATOM 4305 CA PHE A 269 27.360 12.081 68.676 1.00 16.58 C -ATOM 4306 C PHE A 269 28.888 11.879 68.689 1.00 20.29 C -ATOM 4307 O PHE A 269 29.503 11.967 67.630 1.00 21.08 O -ATOM 4308 CB PHE A 269 26.970 13.568 68.707 1.00 18.93 C -ATOM 4309 CG PHE A 269 25.606 13.873 68.120 1.00 18.69 C -ATOM 4310 CD1 PHE A 269 25.386 13.700 66.738 1.00 20.83 C -ATOM 4311 CD2 PHE A 269 24.532 14.271 68.944 1.00 19.66 C -ATOM 4312 CE1 PHE A 269 24.133 13.951 66.201 1.00 20.55 C -ATOM 4313 CE2 PHE A 269 23.287 14.523 68.385 1.00 17.29 C -ATOM 4314 CZ PHE A 269 23.091 14.366 67.019 1.00 20.67 C -ATOM 4315 H PHE A 269 26.166 11.868 70.418 1.00 0.00 H -ATOM 4316 HA PHE A 269 27.024 11.684 67.719 1.00 0.00 H -ATOM 4317 HB3 PHE A 269 27.689 14.147 68.128 1.00 0.00 H -ATOM 4318 HB2 PHE A 269 27.019 13.946 69.728 1.00 0.00 H -ATOM 4319 HD1 PHE A 269 26.193 13.387 66.092 1.00 0.00 H -ATOM 4320 HD2 PHE A 269 24.675 14.404 70.004 1.00 0.00 H -ATOM 4321 HE1 PHE A 269 23.978 13.839 65.141 1.00 0.00 H -ATOM 4322 HE2 PHE A 269 22.470 14.848 69.012 1.00 0.00 H -ATOM 4323 HZ PHE A 269 22.127 14.579 66.585 1.00 0.00 H -ATOM 4324 N SER A 270 29.461 11.543 69.858 1.00 19.14 N -ATOM 4325 CA SER A 270 30.853 11.125 70.016 1.00 20.81 C -ATOM 4326 C SER A 270 31.158 9.782 69.321 1.00 22.31 C -ATOM 4327 O SER A 270 32.187 9.690 68.650 1.00 23.18 O -ATOM 4328 CB SER A 270 31.217 11.123 71.513 1.00 23.22 C -ATOM 4329 OG SER A 270 32.590 10.850 71.718 1.00 33.51 O -ATOM 4330 H SER A 270 28.893 11.515 70.696 1.00 0.00 H -ATOM 4331 HA SER A 270 31.471 11.878 69.531 1.00 0.00 H -ATOM 4332 HB3 SER A 270 30.623 10.385 72.055 1.00 0.00 H -ATOM 4333 HB2 SER A 270 30.998 12.095 71.957 1.00 0.00 H -ATOM 4334 HG SER A 270 32.744 9.915 71.559 1.00 0.00 H -ATOM 4335 N GLU A 271 30.249 8.795 69.437 1.00 22.48 N -ATOM 4336 CA GLU A 271 30.328 7.534 68.691 1.00 22.31 C -ATOM 4337 C GLU A 271 30.136 7.731 67.176 1.00 22.18 C -ATOM 4338 O GLU A 271 30.852 7.095 66.405 1.00 21.04 O -ATOM 4339 CB GLU A 271 29.377 6.466 69.288 1.00 23.76 C -ATOM 4340 CG GLU A 271 29.328 5.148 68.474 1.00 27.21 C -ATOM 4341 CD GLU A 271 28.515 4.013 69.100 1.00 32.63 C -ATOM 4342 OE1 GLU A 271 28.194 4.099 70.302 1.00 45.75 O -ATOM 4343 OE2 GLU A 271 28.241 3.050 68.348 1.00 40.40 O -ATOM 4344 H GLU A 271 29.418 8.935 69.997 1.00 0.00 H -ATOM 4345 HA GLU A 271 31.342 7.150 68.822 1.00 0.00 H -ATOM 4346 HB3 GLU A 271 28.369 6.873 69.375 1.00 0.00 H -ATOM 4347 HB2 GLU A 271 29.701 6.252 70.308 1.00 0.00 H -ATOM 4348 HG3 GLU A 271 30.340 4.777 68.311 1.00 0.00 H -ATOM 4349 HG2 GLU A 271 28.897 5.335 67.491 1.00 0.00 H -ATOM 4350 N LEU A 272 29.206 8.617 66.780 1.00 21.49 N -ATOM 4351 CA LEU A 272 28.920 8.942 65.381 1.00 21.02 C -ATOM 4352 C LEU A 272 30.110 9.591 64.663 1.00 21.57 C -ATOM 4353 O LEU A 272 30.402 9.175 63.547 1.00 23.57 O -ATOM 4354 CB LEU A 272 27.662 9.828 65.272 1.00 23.60 C -ATOM 4355 CG LEU A 272 26.357 9.088 65.629 1.00 16.73 C -ATOM 4356 CD1 LEU A 272 25.187 10.071 65.842 1.00 24.85 C -ATOM 4357 CD2 LEU A 272 26.040 7.996 64.589 1.00 25.41 C -ATOM 4358 H LEU A 272 28.643 9.089 67.476 1.00 0.00 H -ATOM 4359 HA LEU A 272 28.730 7.998 64.869 1.00 0.00 H -ATOM 4360 HB3 LEU A 272 27.569 10.230 64.261 1.00 0.00 H -ATOM 4361 HB2 LEU A 272 27.791 10.696 65.915 1.00 0.00 H -ATOM 4362 HG LEU A 272 26.500 8.578 66.580 1.00 0.00 H -ATOM 4363 HD11 LEU A 272 24.277 9.770 65.327 1.00 0.00 H -ATOM 4364 HD12 LEU A 272 24.939 10.148 66.901 1.00 0.00 H -ATOM 4365 HD13 LEU A 272 25.433 11.073 65.494 1.00 0.00 H -ATOM 4366 HD21 LEU A 272 25.025 8.058 64.204 1.00 0.00 H -ATOM 4367 HD22 LEU A 272 26.702 8.055 63.725 1.00 0.00 H -ATOM 4368 HD23 LEU A 272 26.163 7.002 65.021 1.00 0.00 H -ATOM 4369 N VAL A 273 30.811 10.532 65.321 1.00 19.83 N -ATOM 4370 CA VAL A 273 32.051 11.126 64.812 1.00 22.08 C -ATOM 4371 C VAL A 273 33.162 10.081 64.599 1.00 19.58 C -ATOM 4372 O VAL A 273 33.827 10.137 63.568 1.00 18.26 O -ATOM 4373 CB VAL A 273 32.579 12.260 65.742 1.00 21.88 C -ATOM 4374 CG1 VAL A 273 34.034 12.721 65.489 1.00 22.46 C -ATOM 4375 CG2 VAL A 273 31.668 13.488 65.648 1.00 21.11 C -ATOM 4376 H VAL A 273 30.505 10.838 66.235 1.00 0.00 H -ATOM 4377 HA VAL A 273 31.822 11.560 63.837 1.00 0.00 H -ATOM 4378 HB VAL A 273 32.528 11.904 66.772 1.00 0.00 H -ATOM 4379 HG11 VAL A 273 34.283 13.579 66.111 1.00 0.00 H -ATOM 4380 HG12 VAL A 273 34.764 11.947 65.729 1.00 0.00 H -ATOM 4381 HG13 VAL A 273 34.181 13.015 64.449 1.00 0.00 H -ATOM 4382 HG21 VAL A 273 31.969 14.260 66.354 1.00 0.00 H -ATOM 4383 HG22 VAL A 273 31.705 13.914 64.647 1.00 0.00 H -ATOM 4384 HG23 VAL A 273 30.629 13.246 65.849 1.00 0.00 H -ATOM 4385 N SER A 274 33.320 9.146 65.551 1.00 20.93 N -ATOM 4386 CA SER A 274 34.343 8.101 65.517 1.00 20.76 C -ATOM 4387 C SER A 274 34.095 7.044 64.421 1.00 20.51 C -ATOM 4388 O SER A 274 35.030 6.716 63.690 1.00 19.16 O -ATOM 4389 CB SER A 274 34.468 7.478 66.922 1.00 23.28 C -ATOM 4390 OG SER A 274 35.560 6.585 67.001 1.00 23.28 O -ATOM 4391 H SER A 274 32.713 9.152 66.360 1.00 0.00 H -ATOM 4392 HA SER A 274 35.292 8.591 65.290 1.00 0.00 H -ATOM 4393 HB3 SER A 274 33.555 6.948 67.196 1.00 0.00 H -ATOM 4394 HB2 SER A 274 34.614 8.257 67.670 1.00 0.00 H -ATOM 4395 HG SER A 274 36.376 7.093 66.970 1.00 0.00 H -ATOM 4396 N ARG A 275 32.847 6.554 64.303 1.00 21.07 N -ATOM 4397 CA ARG A 275 32.458 5.563 63.297 1.00 23.09 C -ATOM 4398 C ARG A 275 32.393 6.142 61.876 1.00 21.31 C -ATOM 4399 O ARG A 275 32.810 5.453 60.947 1.00 18.63 O -ATOM 4400 CB ARG A 275 31.119 4.897 63.666 1.00 23.19 C -ATOM 4401 CG ARG A 275 31.195 4.001 64.912 1.00 25.24 C -ATOM 4402 CD ARG A 275 29.875 3.257 65.151 1.00 29.12 C -ATOM 4403 NE ARG A 275 29.975 2.271 66.234 1.00 33.30 N -ATOM 4404 CZ ARG A 275 30.512 1.042 66.155 1.00 35.77 C -ATOM 4405 NH1 ARG A 275 30.992 0.556 65.003 1.00 35.45 N -ATOM 4406 NH2 ARG A 275 30.553 0.282 67.256 1.00 33.04 N -ATOM 4407 H ARG A 275 32.123 6.860 64.941 1.00 0.00 H -ATOM 4408 HA ARG A 275 33.223 4.784 63.294 1.00 0.00 H -ATOM 4409 HB3 ARG A 275 30.804 4.272 62.828 1.00 0.00 H -ATOM 4410 HB2 ARG A 275 30.339 5.651 63.789 1.00 0.00 H -ATOM 4411 HG3 ARG A 275 31.391 4.647 65.766 1.00 0.00 H -ATOM 4412 HG2 ARG A 275 32.028 3.298 64.868 1.00 0.00 H -ATOM 4413 HD3 ARG A 275 29.427 2.862 64.239 1.00 0.00 H -ATOM 4414 HD2 ARG A 275 29.165 3.988 65.537 1.00 0.00 H -ATOM 4415 HE ARG A 275 29.574 2.567 67.122 1.00 0.00 H -ATOM 4416 HH12 ARG A 275 31.406 -0.365 64.968 1.00 0.00 H -ATOM 4417 HH11 ARG A 275 30.964 1.113 64.156 1.00 0.00 H -ATOM 4418 HH22 ARG A 275 30.959 -0.642 67.233 1.00 0.00 H -ATOM 4419 HH21 ARG A 275 30.189 0.639 68.129 1.00 0.00 H -ATOM 4420 N ILE A 276 31.904 7.384 61.721 1.00 19.84 N -ATOM 4421 CA ILE A 276 31.831 8.055 60.421 1.00 20.09 C -ATOM 4422 C ILE A 276 33.212 8.551 59.943 1.00 19.25 C -ATOM 4423 O ILE A 276 33.425 8.557 58.734 1.00 21.69 O -ATOM 4424 CB ILE A 276 30.775 9.199 60.391 1.00 20.45 C -ATOM 4425 CG1 ILE A 276 29.360 8.619 60.631 1.00 20.09 C -ATOM 4426 CG2 ILE A 276 30.753 10.039 59.096 1.00 18.87 C -ATOM 4427 CD1 ILE A 276 28.311 9.675 60.989 1.00 23.76 C -ATOM 4428 H ILE A 276 31.563 7.905 62.519 1.00 0.00 H -ATOM 4429 HA ILE A 276 31.502 7.315 59.690 1.00 0.00 H -ATOM 4430 HB ILE A 276 31.013 9.884 61.205 1.00 0.00 H -ATOM 4431 HG13 ILE A 276 29.371 7.880 61.431 1.00 0.00 H -ATOM 4432 HG12 ILE A 276 29.033 8.075 59.744 1.00 0.00 H -ATOM 4433 HG21 ILE A 276 30.017 10.841 59.149 1.00 0.00 H -ATOM 4434 HG22 ILE A 276 31.709 10.511 58.891 1.00 0.00 H -ATOM 4435 HG23 ILE A 276 30.502 9.417 58.237 1.00 0.00 H -ATOM 4436 HD11 ILE A 276 27.504 9.218 61.558 1.00 0.00 H -ATOM 4437 HD12 ILE A 276 28.731 10.477 61.598 1.00 0.00 H -ATOM 4438 HD13 ILE A 276 27.880 10.121 60.094 1.00 0.00 H -ATOM 4439 N SER A 277 34.147 8.864 60.867 1.00 20.11 N -ATOM 4440 CA SER A 277 35.568 9.104 60.562 1.00 19.13 C -ATOM 4441 C SER A 277 36.233 7.891 59.897 1.00 14.89 C -ATOM 4442 O SER A 277 36.929 8.055 58.895 1.00 12.88 O -ATOM 4443 CB SER A 277 36.368 9.460 61.836 1.00 21.35 C -ATOM 4444 OG SER A 277 36.252 10.823 62.169 1.00 31.01 O -ATOM 4445 H SER A 277 33.900 8.851 61.847 1.00 0.00 H -ATOM 4446 HA SER A 277 35.633 9.931 59.854 1.00 0.00 H -ATOM 4447 HB3 SER A 277 37.433 9.273 61.693 1.00 0.00 H -ATOM 4448 HB2 SER A 277 36.064 8.851 62.686 1.00 0.00 H -ATOM 4449 HG SER A 277 35.366 10.961 62.520 1.00 0.00 H -ATOM 4450 N ALA A 278 35.979 6.701 60.467 1.00 16.95 N -ATOM 4451 CA ALA A 278 36.464 5.423 59.964 1.00 16.40 C -ATOM 4452 C ALA A 278 35.867 5.051 58.598 1.00 16.62 C -ATOM 4453 O ALA A 278 36.632 4.639 57.732 1.00 19.80 O -ATOM 4454 CB ALA A 278 36.219 4.337 61.018 1.00 18.24 C -ATOM 4455 H ALA A 278 35.402 6.660 61.295 1.00 0.00 H -ATOM 4456 HA ALA A 278 37.545 5.510 59.832 1.00 0.00 H -ATOM 4457 HB1 ALA A 278 36.448 3.342 60.636 1.00 0.00 H -ATOM 4458 HB2 ALA A 278 36.843 4.501 61.897 1.00 0.00 H -ATOM 4459 HB3 ALA A 278 35.185 4.342 61.356 1.00 0.00 H -ATOM 4460 N ILE A 279 34.551 5.260 58.402 1.00 19.62 N -ATOM 4461 CA ILE A 279 33.863 5.034 57.124 1.00 18.74 C -ATOM 4462 C ILE A 279 34.347 5.999 56.021 1.00 16.84 C -ATOM 4463 O ILE A 279 34.643 5.535 54.922 1.00 17.09 O -ATOM 4464 CB ILE A 279 32.312 5.126 57.263 1.00 19.06 C -ATOM 4465 CG1 ILE A 279 31.774 3.987 58.160 1.00 22.38 C -ATOM 4466 CG2 ILE A 279 31.537 5.135 55.923 1.00 22.91 C -ATOM 4467 CD1 ILE A 279 30.378 4.255 58.743 1.00 22.27 C -ATOM 4468 H ILE A 279 33.981 5.601 59.165 1.00 0.00 H -ATOM 4469 HA ILE A 279 34.108 4.021 56.798 1.00 0.00 H -ATOM 4470 HB ILE A 279 32.092 6.069 57.765 1.00 0.00 H -ATOM 4471 HG13 ILE A 279 32.451 3.798 58.990 1.00 0.00 H -ATOM 4472 HG12 ILE A 279 31.763 3.057 57.593 1.00 0.00 H -ATOM 4473 HG21 ILE A 279 30.463 5.183 56.089 1.00 0.00 H -ATOM 4474 HG22 ILE A 279 31.783 5.999 55.309 1.00 0.00 H -ATOM 4475 HG23 ILE A 279 31.741 4.237 55.339 1.00 0.00 H -ATOM 4476 HD11 ILE A 279 30.145 3.538 59.531 1.00 0.00 H -ATOM 4477 HD12 ILE A 279 30.309 5.252 59.178 1.00 0.00 H -ATOM 4478 HD13 ILE A 279 29.606 4.167 57.981 1.00 0.00 H -ATOM 4479 N PHE A 280 34.466 7.297 56.358 1.00 16.34 N -ATOM 4480 CA PHE A 280 35.014 8.371 55.522 1.00 14.31 C -ATOM 4481 C PHE A 280 36.407 8.062 54.951 1.00 17.09 C -ATOM 4482 O PHE A 280 36.639 8.304 53.767 1.00 15.55 O -ATOM 4483 CB PHE A 280 34.996 9.694 56.330 1.00 17.01 C -ATOM 4484 CG PHE A 280 35.725 10.895 55.751 1.00 17.04 C -ATOM 4485 CD1 PHE A 280 35.116 11.682 54.753 1.00 21.57 C -ATOM 4486 CD2 PHE A 280 37.062 11.162 56.117 1.00 25.86 C -ATOM 4487 CE1 PHE A 280 35.806 12.755 54.204 1.00 21.96 C -ATOM 4488 CE2 PHE A 280 37.737 12.232 55.546 1.00 24.75 C -ATOM 4489 CZ PHE A 280 37.107 13.032 54.601 1.00 23.91 C -ATOM 4490 H PHE A 280 34.187 7.583 57.288 1.00 0.00 H -ATOM 4491 HA PHE A 280 34.343 8.491 54.668 1.00 0.00 H -ATOM 4492 HB3 PHE A 280 35.411 9.519 57.322 1.00 0.00 H -ATOM 4493 HB2 PHE A 280 33.966 9.997 56.502 1.00 0.00 H -ATOM 4494 HD1 PHE A 280 34.110 11.463 54.428 1.00 0.00 H -ATOM 4495 HD2 PHE A 280 37.561 10.544 56.848 1.00 0.00 H -ATOM 4496 HE1 PHE A 280 35.335 13.377 53.457 1.00 0.00 H -ATOM 4497 HE2 PHE A 280 38.754 12.446 55.840 1.00 0.00 H -ATOM 4498 HZ PHE A 280 37.636 13.866 54.164 1.00 0.00 H -ATOM 4499 N SER A 281 37.290 7.521 55.810 1.00 13.16 N -ATOM 4500 CA SER A 281 38.681 7.201 55.494 1.00 13.78 C -ATOM 4501 C SER A 281 38.875 6.067 54.465 1.00 16.59 C -ATOM 4502 O SER A 281 39.928 6.042 53.828 1.00 15.11 O -ATOM 4503 CB SER A 281 39.464 6.966 56.805 1.00 9.49 C -ATOM 4504 OG SER A 281 39.279 5.673 57.348 1.00 12.15 O -ATOM 4505 H SER A 281 37.008 7.362 56.768 1.00 0.00 H -ATOM 4506 HA SER A 281 39.092 8.103 55.041 1.00 0.00 H -ATOM 4507 HB3 SER A 281 39.211 7.717 57.555 1.00 0.00 H -ATOM 4508 HB2 SER A 281 40.531 7.084 56.613 1.00 0.00 H -ATOM 4509 HG SER A 281 38.349 5.545 57.559 1.00 0.00 H -ATOM 4510 N THR A 282 37.877 5.177 54.297 1.00 17.80 N -ATOM 4511 CA THR A 282 37.921 4.067 53.334 1.00 20.93 C -ATOM 4512 C THR A 282 37.669 4.491 51.868 1.00 24.47 C -ATOM 4513 O THR A 282 37.935 3.685 50.975 1.00 22.49 O -ATOM 4514 CB THR A 282 36.913 2.933 53.680 1.00 20.84 C -ATOM 4515 CG2 THR A 282 37.007 2.429 55.124 1.00 21.23 C -ATOM 4516 OG1 THR A 282 35.565 3.254 53.380 1.00 20.85 O -ATOM 4517 H THR A 282 37.034 5.260 54.848 1.00 0.00 H -ATOM 4518 HA THR A 282 38.922 3.634 53.371 1.00 0.00 H -ATOM 4519 HB THR A 282 37.157 2.080 53.045 1.00 0.00 H -ATOM 4520 HG21 THR A 282 36.411 1.527 55.262 1.00 0.00 H -ATOM 4521 HG22 THR A 282 38.036 2.194 55.397 1.00 0.00 H -ATOM 4522 HG23 THR A 282 36.631 3.172 55.818 1.00 0.00 H -ATOM 4523 HG1 THR A 282 35.274 3.966 53.960 1.00 0.00 H -ATOM 4524 N PHE A 283 37.172 5.718 51.637 1.00 25.46 N -ATOM 4525 CA PHE A 283 36.903 6.244 50.299 1.00 28.10 C -ATOM 4526 C PHE A 283 38.091 7.024 49.727 1.00 29.55 C -ATOM 4527 O PHE A 283 38.874 7.611 50.473 1.00 27.14 O -ATOM 4528 CB PHE A 283 35.631 7.112 50.314 1.00 26.38 C -ATOM 4529 CG PHE A 283 34.360 6.303 50.447 1.00 28.98 C -ATOM 4530 CD1 PHE A 283 33.877 5.950 51.722 1.00 25.64 C -ATOM 4531 CD2 PHE A 283 33.776 5.719 49.303 1.00 23.97 C -ATOM 4532 CE1 PHE A 283 32.815 5.066 51.840 1.00 25.05 C -ATOM 4533 CE2 PHE A 283 32.716 4.837 49.440 1.00 28.51 C -ATOM 4534 CZ PHE A 283 32.238 4.514 50.703 1.00 29.59 C -ATOM 4535 H PHE A 283 36.979 6.336 52.412 1.00 0.00 H -ATOM 4536 HA PHE A 283 36.714 5.411 49.617 1.00 0.00 H -ATOM 4537 HB3 PHE A 283 35.556 7.668 49.380 1.00 0.00 H -ATOM 4538 HB2 PHE A 283 35.677 7.850 51.116 1.00 0.00 H -ATOM 4539 HD1 PHE A 283 34.343 6.362 52.602 1.00 0.00 H -ATOM 4540 HD2 PHE A 283 34.156 5.949 48.320 1.00 0.00 H -ATOM 4541 HE1 PHE A 283 32.447 4.797 52.819 1.00 0.00 H -ATOM 4542 HE2 PHE A 283 32.266 4.392 48.565 1.00 0.00 H -ATOM 4543 HZ PHE A 283 31.421 3.819 50.795 1.00 0.00 H -ATOM 4544 N ILE A 284 38.160 7.029 48.389 1.00 32.90 N -ATOM 4545 CA ILE A 284 39.115 7.787 47.589 1.00 34.94 C -ATOM 4546 C ILE A 284 38.491 9.160 47.266 1.00 37.10 C -ATOM 4547 O ILE A 284 37.318 9.225 46.893 1.00 37.24 O -ATOM 4548 CB ILE A 284 39.433 7.023 46.267 1.00 36.18 C -ATOM 4549 CG1 ILE A 284 40.078 5.642 46.553 1.00 35.98 C -ATOM 4550 CG2 ILE A 284 40.314 7.810 45.273 1.00 36.37 C -ATOM 4551 CD1 ILE A 284 39.906 4.630 45.410 1.00 39.06 C -ATOM 4552 H ILE A 284 37.473 6.507 47.860 1.00 0.00 H -ATOM 4553 HA ILE A 284 40.042 7.928 48.149 1.00 0.00 H -ATOM 4554 HB ILE A 284 38.482 6.836 45.765 1.00 0.00 H -ATOM 4555 HG13 ILE A 284 39.649 5.187 47.445 1.00 0.00 H -ATOM 4556 HG12 ILE A 284 41.138 5.768 46.777 1.00 0.00 H -ATOM 4557 HG21 ILE A 284 40.570 7.208 44.402 1.00 0.00 H -ATOM 4558 HG22 ILE A 284 39.808 8.690 44.887 1.00 0.00 H -ATOM 4559 HG23 ILE A 284 41.247 8.130 45.737 1.00 0.00 H -ATOM 4560 HD11 ILE A 284 40.242 3.640 45.721 1.00 0.00 H -ATOM 4561 HD12 ILE A 284 38.861 4.544 45.111 1.00 0.00 H -ATOM 4562 HD13 ILE A 284 40.487 4.909 44.532 1.00 0.00 H -ATOM 4563 N GLY A 285 39.287 10.231 47.421 1.00 38.45 N -ATOM 4564 CA GLY A 285 38.852 11.623 47.246 1.00 39.35 C -ATOM 4565 C GLY A 285 38.762 12.075 45.777 1.00 40.44 C -ATOM 4566 O GLY A 285 38.536 13.260 45.537 1.00 41.45 O -ATOM 4567 H GLY A 285 40.241 10.092 47.721 1.00 0.00 H -ATOM 4568 HA3 GLY A 285 39.551 12.273 47.773 1.00 0.00 H -ATOM 4569 HA2 GLY A 285 37.874 11.771 47.705 1.00 0.00 H -HETATM 4570 N NME A 286A 38.936 11.161 44.810 1.00 0.00 N -HETATM 4571 C NME A 286A 38.862 11.424 43.380 1.00 0.00 C -HETATM 4572 H NME A 286A 39.106 10.205 45.084 1.00 0.00 H -HETATM 4573 H1 NME A 286A 38.858 12.488 43.137 1.00 0.00 H -HETATM 4574 H2 NME A 286A 39.718 10.971 42.880 1.00 0.00 H -HETATM 4575 H3 NME A 286A 37.955 10.980 42.968 1.00 0.00 H -END diff --git a/atm/cmet/002_ffengine/eric.chen20221012T100148_2.log b/atm/cmet/002_ffengine/eric.chen20221012T100148_2.log deleted file mode 100644 index 7d0a196..0000000 --- a/atm/cmet/002_ffengine/eric.chen20221012T100148_2.log +++ /dev/null @@ -1,643 +0,0 @@ -Loading ffengine_py39 conda environment. -Using account kras from commandline argument, this will override account options in the config file if they exist. -Using partition project-cpu from config file slurm_parameter['default'] -Submitting ffengine_master.py to SLURM with 'srun' (--wait option used); output is appended to eric.chen20221012T100148_2.log. -Submission command: -srun -u -n 1 -c 2 -N 1 --account kras -p project-cpu -q maxjobs --time 7-00:00:00 /software_common/FFEngine/releases/v1.2.3/ffengine/workflow/ffengine_master.py -i ffengine_config.yaml 2>&1 | tee -a eric.chen20221012T100148_2.log -WARNING:root:User options not found, using defaults -WARNING:root:User options not found, using defaults -12-10-2022 10:02:18: Running ffengine master on host stxcompute018 -12-10-2022 10:02:18: Versions: -12-10-2022 10:02:18: ffengine: v1.2.3-0-g32fb0fb8-dirty - -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402742-23 -[10:02:18] WARNING: Proton(s) added/removed -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402759-5.7 -[10:02:18] WARNING: Proton(s) added/removed -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402749-500 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402745-200 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402763-90 -[10:02:18] WARNING: Proton(s) added/removed -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402758-10 -[10:02:18] WARNING: Proton(s) added/removed -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402753-200 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402748-5300 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402754-40 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402762-1 -[10:02:18] WARNING: Proton(s) added/removed -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402752-30000 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402750-400 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402760-1 -[10:02:18] WARNING: Proton(s) added/removed -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402747-3400 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402764-90 -[10:02:18] WARNING: Proton(s) added/removed -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402751-2100 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402755-4200 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402761-1 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402744-300 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402741-400 -[10:02:18] WARNING: Proton(s) added/removed -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402757-6.5 -[10:02:18] WARNING: Proton(s) added/removed -12-10-2022 10:02:19: Ligand to be parameterized: CHEMBL3402765-11-charged-pKa-8.1 -[10:02:19] WARNING: Proton(s) added/removed -12-10-2022 10:02:19: Ligand to be parameterized: CHEMBL3402743-42 -[10:02:19] WARNING: Proton(s) added/removed -12-10-2022 10:02:19: Ligand to be parameterized: CHEMBL3402756-2.7 -[10:02:19] WARNING: Proton(s) added/removed -12-10-2022 10:02:19: Using charge fitter(s) {'xtb', 'bci'} - -Wed Oct 12 10:02:24 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402742-23.out --job-name=frag-CHEMBL3402742-23 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402742-23/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:24: Submitting task: frag_CHEMBL3402742-23 -Wed Oct 12 10:02:24 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402759-5.7.out --job-name=frag-CHEMBL3402759-5.7 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402759-5.7/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:24: Submitting task: frag_CHEMBL3402759-5.7 -Wed Oct 12 10:02:24 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402749-500.out --job-name=frag-CHEMBL3402749-500 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402749-500/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:25: Submitting task: frag_CHEMBL3402749-500 -Wed Oct 12 10:02:25 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402745-200.out --job-name=frag-CHEMBL3402745-200 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402745-200/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:25: Submitting task: frag_CHEMBL3402745-200 -Wed Oct 12 10:02:25 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402763-90.out --job-name=frag-CHEMBL3402763-90 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402763-90/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:25: Submitting task: frag_CHEMBL3402763-90 -Wed Oct 12 10:02:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402758-10.out --job-name=frag-CHEMBL3402758-10 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402758-10/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:26: Submitting task: frag_CHEMBL3402758-10 -Wed Oct 12 10:02:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402753-200.out --job-name=frag-CHEMBL3402753-200 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402753-200/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:26: Submitting task: frag_CHEMBL3402753-200 -Wed Oct 12 10:02:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402748-5300.out --job-name=frag-CHEMBL3402748-5300 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402748-5300/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:26: Submitting task: frag_CHEMBL3402748-5300 -Wed Oct 12 10:02:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402754-40.out --job-name=frag-CHEMBL3402754-40 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402754-40/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:27: Submitting task: frag_CHEMBL3402754-40 -Wed Oct 12 10:02:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402762-1.out --job-name=frag-CHEMBL3402762-1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402762-1/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:27: Submitting task: frag_CHEMBL3402762-1 -Wed Oct 12 10:02:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402752-30000.out --job-name=frag-CHEMBL3402752-30000 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402752-30000/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:27: Submitting task: frag_CHEMBL3402752-30000 -Wed Oct 12 10:02:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402750-400.out --job-name=frag-CHEMBL3402750-400 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402750-400/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:28: Submitting task: frag_CHEMBL3402750-400 -Wed Oct 12 10:02:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402760-1.out --job-name=frag-CHEMBL3402760-1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402760-1/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:28: Submitting task: frag_CHEMBL3402760-1 -Wed Oct 12 10:02:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402747-3400.out --job-name=frag-CHEMBL3402747-3400 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402747-3400/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:29: Submitting task: frag_CHEMBL3402747-3400 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402742-23, SLURM ID: 5085828 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402759-5.7, SLURM ID: 5085829 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402749-500, SLURM ID: 5085830 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402745-200, SLURM ID: 5085831 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402763-90, SLURM ID: 5085832 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402758-10, SLURM ID: 5085833 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402753-200, SLURM ID: 5085834 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402748-5300, SLURM ID: 5085835 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402754-40, SLURM ID: 5085836 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402762-1, SLURM ID: 5085837 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402752-30000, SLURM ID: 5085838 -Wed Oct 12 10:02:29 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402764-90.out --job-name=frag-CHEMBL3402764-90 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402764-90/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:29: Submitting task: frag_CHEMBL3402764-90 -Wed Oct 12 10:02:29 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402751-2100.out --job-name=frag-CHEMBL3402751-2100 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402751-2100/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:29: Submitting task: frag_CHEMBL3402751-2100 -Wed Oct 12 10:02:29 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402755-4200.out --job-name=frag-CHEMBL3402755-4200 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402755-4200/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:30: Submitting task: frag_CHEMBL3402755-4200 -Wed Oct 12 10:02:30 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402761-1.out --job-name=frag-CHEMBL3402761-1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402761-1/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:30: Submitting task: frag_CHEMBL3402761-1 -Wed Oct 12 10:02:30 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402744-300.out --job-name=frag-CHEMBL3402744-300 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402744-300/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:30: Submitting task: frag_CHEMBL3402744-300 -Wed Oct 12 10:02:31 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402741-400.out --job-name=frag-CHEMBL3402741-400 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402741-400/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:31: Submitting task: frag_CHEMBL3402741-400 -Wed Oct 12 10:02:31 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402757-6.5.out --job-name=frag-CHEMBL3402757-6.5 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402757-6.5/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:31: Submitting task: frag_CHEMBL3402757-6.5 -Wed Oct 12 10:02:31 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402765-11-charged-pKa-8.1.out --job-name=frag-CHEMBL3402765-11-charged-pKa-8.1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:31: Submitting task: frag_CHEMBL3402765-11-charged-pKa-8.1 -Wed Oct 12 10:02:32 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402743-42.out --job-name=frag-CHEMBL3402743-42 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402743-42/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:32: Submitting task: frag_CHEMBL3402743-42 -Wed Oct 12 10:02:32 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/fragmentation/frag-%A-CHEMBL3402756-2.7.out --job-name=frag-CHEMBL3402756-2.7 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/fragments.py --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402756-2.7/ligand.sdf" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag" --atom_type_file_id "32" --use_db --gaff_only]. -12-10-2022 10:02:32: Submitting task: frag_CHEMBL3402756-2.7 -12-10-2022 10:02:34: COMPLETED: Fragmentation - frag_CHEMBL3402745-200, SLURM ID: 5085831 -12-10-2022 10:02:34: COMPLETED: Fragmentation - frag_CHEMBL3402763-90, SLURM ID: 5085832 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402750-400, SLURM ID: 5085839 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402760-1, SLURM ID: 5085840 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402747-3400, SLURM ID: 5085841 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402764-90, SLURM ID: 5085842 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402751-2100, SLURM ID: 5085843 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402755-4200, SLURM ID: 5085844 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402761-1, SLURM ID: 5085845 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402744-300, SLURM ID: 5085846 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402741-400, SLURM ID: 5085847 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402757-6.5, SLURM ID: 5085848 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402765-11-charged-pKa-8.1, SLURM ID: 5085849 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402743-42, SLURM ID: 5085850 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402756-2.7, SLURM ID: 5085851 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402742-23, SLURM ID: 5085828 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402759-5.7, SLURM ID: 5085829 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402749-500, SLURM ID: 5085830 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402758-10, SLURM ID: 5085833 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402753-200, SLURM ID: 5085834 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402747-3400, SLURM ID: 5085841 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402764-90, SLURM ID: 5085842 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402751-2100, SLURM ID: 5085843 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402755-4200, SLURM ID: 5085844 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402761-1, SLURM ID: 5085845 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402744-300, SLURM ID: 5085846 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402741-400, SLURM ID: 5085847 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402757-6.5, SLURM ID: 5085848 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402765-11-charged-pKa-8.1, SLURM ID: 5085849 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402743-42, SLURM ID: 5085850 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402756-2.7, SLURM ID: 5085851 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402748-5300, SLURM ID: 5085835 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402754-40, SLURM ID: 5085836 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402762-1, SLURM ID: 5085837 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402752-30000, SLURM ID: 5085838 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402750-400, SLURM ID: 5085839 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402760-1, SLURM ID: 5085840 -Wed Oct 12 10:36:30 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/mole_frags/mole-frags-%A.out --job-name=mole_frag_mapping --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/fragmentation/mole_frag.py --inchi_key_list_json "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/2_mole_frags/inchi_key_list.json" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/2_mole_frags" --default_vs_setting_id "1655387980600412562" --default_job_setting_map "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --use_db --mole_frag_map_json "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/1_frag/mole_frag_map.json"]. -12-10-2022 10:36:30: Submitting task: mole_frag_mapping -12-10-2022 10:36:35: RUNNING: MoleFrags - mole_frag_mapping, SLURM ID: 5086815 -12-10-2022 10:36:40: COMPLETED: MoleFrags - mole_frag_mapping, SLURM ID: 5086815 -Wed Oct 12 10:36:45 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305.out --job-name=qmin_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402760-1" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402760-1/ligand.sdf"]. -12-10-2022 10:36:46: Submitting task: qmin_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -Wed Oct 12 10:36:46 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2.out --job-name=qmin_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402762-1" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402762-1/ligand.sdf"]. -12-10-2022 10:36:46: Submitting task: qmin_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -Wed Oct 12 10:36:46 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35.out --job-name=qmin_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35" --qm_setting_id_dict "{'opt': '11', 'esp': 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--partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402743-42" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402743-42/ligand.sdf"]. -12-10-2022 10:36:50: Submitting task: qmin_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086822 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086823 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086824 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086825 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086826 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086827 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086828 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086829 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086830 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086831 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086832 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086833 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086834 -Wed Oct 12 10:36:50 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa.out --job-name=qmin_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402752-30000" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402752-30000/ligand.sdf"]. -12-10-2022 10:36:51: Submitting task: qmin_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -Wed Oct 12 10:36:51 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216.out --job-name=qmin_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402744-300" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402744-300/ligand.sdf"]. -12-10-2022 10:36:51: Submitting task: qmin_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -Wed Oct 12 10:36:51 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db.out --job-name=qmin_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402756-2.7" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402756-2.7/ligand.sdf"]. -12-10-2022 10:36:51: Submitting task: qmin_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -Wed Oct 12 10:36:51 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5.out --job-name=qmin_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402765-11-charged-pKa-8.1" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf"]. -12-10-2022 10:36:52: Submitting task: qmin_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -Wed Oct 12 10:36:52 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed.out --job-name=qmin_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 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"1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402753-200" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402753-200/ligand.sdf"]. -12-10-2022 10:36:52: Submitting task: qmin_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -Wed Oct 12 10:36:53 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0.out --job-name=qmin_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402745-200" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402745-200/ligand.sdf"]. -12-10-2022 10:36:53: Submitting task: qmin_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -Wed Oct 12 10:36:53 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567.out --job-name=qmin_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402750-400" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402750-400/ligand.sdf"]. -12-10-2022 10:36:53: Submitting task: qmin_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -Wed Oct 12 10:36:54 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f.out --job-name=qmin_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402761-1" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402761-1/ligand.sdf"]. -12-10-2022 10:36:54: Submitting task: qmin_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -Wed Oct 12 10:36:54 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/qmin/qmin_mole-%A_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0.out --job-name=qmin_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/qmin.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/3_qmin" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --chg_fit_geometry --use_xtb --inchi_key "XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402754-40" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402754-40/ligand.sdf"]. -12-10-2022 10:36:54: Submitting task: qmin_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086839 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086840 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086841 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086842 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086843 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086844 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086845 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086846 -12-10-2022 10:37:00: COMPLETED: QMin - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086822 -12-10-2022 10:37:00: COMPLETED: QMin - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086823 -12-10-2022 10:37:00: COMPLETED: QMin - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086824 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086825 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086826 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086827 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086828 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086829 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086830 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086831 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086842 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086843 -12-10-2022 10:37:01: RUNNING: QMin - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086849 -12-10-2022 10:37:01: RUNNING: QMin - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086850 -12-10-2022 10:37:01: RUNNING: QMin - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086851 -Wed Oct 12 10:37:05 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305.out --job-name=esp_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402760-1" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402760-1/ligand.sdf"]. -12-10-2022 10:37:05: Submitting task: esp_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086840 -Wed Oct 12 10:37:06 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305.out --job-name=chg_frag_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402760-1" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305_frag" --qm_setting "{}" --mole_inchi_key "PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305"]. -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086841 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086844 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086845 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086846 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086849 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086850 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086851 -12-10-2022 10:37:06: Submitting task: chg_frag_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -Wed Oct 12 10:37:06 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2.out --job-name=esp_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402762-1" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402762-1/ligand.sdf"]. -12-10-2022 10:37:06: Submitting task: esp_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -Wed Oct 12 10:37:06 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2.out --job-name=chg_frag_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402762-1" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2_frag" --qm_setting "{}" --mole_inchi_key "AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2"]. -12-10-2022 10:37:07: Submitting task: chg_frag_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -Wed Oct 12 10:37:07 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35.out --job-name=esp_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402751-2100" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402751-2100/ligand.sdf"]. -12-10-2022 10:37:07: Submitting task: esp_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -Wed Oct 12 10:37:07 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35.out --job-name=chg_frag_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402751-2100" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35_frag" --qm_setting "{}" --mole_inchi_key "TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35"]. -12-10-2022 10:37:07: Submitting task: chg_frag_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -Wed Oct 12 10:37:07 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d.out --job-name=esp_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402763-90" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402763-90/ligand.sdf"]. -12-10-2022 10:37:08: Submitting task: esp_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -Wed Oct 12 10:37:08 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d.out --job-name=chg_frag_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402763-90" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d_frag" --qm_setting "{}" --mole_inchi_key "XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d"]. -12-10-2022 10:37:08: Submitting task: chg_frag_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -Wed Oct 12 10:37:08 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3.out --job-name=esp_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402748-5300" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402748-5300/ligand.sdf"]. -12-10-2022 10:37:08: Submitting task: esp_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -Wed Oct 12 10:37:08 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3.out --job-name=chg_frag_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402748-5300" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3_frag" --qm_setting "{}" --mole_inchi_key "BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3"]. -12-10-2022 10:37:09: Submitting task: chg_frag_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -Wed Oct 12 10:37:09 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac.out --job-name=esp_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402759-5.7" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402759-5.7/ligand.sdf"]. -12-10-2022 10:37:09: Submitting task: esp_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -Wed Oct 12 10:37:09 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac.out --job-name=chg_frag_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402759-5.7" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac_frag" --qm_setting "{}" --mole_inchi_key "RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac"]. -12-10-2022 10:37:09: Submitting task: chg_frag_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -Wed Oct 12 10:37:09 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b.out --job-name=esp_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402741-400" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402741-400/ligand.sdf"]. -12-10-2022 10:37:10: Submitting task: esp_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -Wed Oct 12 10:37:10 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b.out --job-name=chg_frag_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402741-400" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b_frag" --qm_setting "{}" --mole_inchi_key "WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b"]. -12-10-2022 10:37:10: Submitting task: chg_frag_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:37:10: RUNNING: ConformationEsp - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086852 -12-10-2022 10:37:10: RUNNING: ChargeFitting - Fragment: PPCTYYSLBWDGHQ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086853 -12-10-2022 10:37:10: RUNNING: ConformationEsp - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086854 -12-10-2022 10:37:10: RUNNING: ChargeFitting - Fragment: AHYMHWXQRWRBKT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086855 -12-10-2022 10:37:10: RUNNING: ConformationEsp - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086856 -12-10-2022 10:37:10: RUNNING: ChargeFitting - Fragment: TYQGWYQOYDYYSB-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086857 -12-10-2022 10:37:10: RUNNING: ConformationEsp - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086858 -12-10-2022 10:37:10: RUNNING: ChargeFitting - Fragment: XSINRHAIBWWSLP-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086859 -Wed Oct 12 10:37:10 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524.out --job-name=esp_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402749-500" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402749-500/ligand.sdf"]. -12-10-2022 10:37:11: Submitting task: esp_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -Wed Oct 12 10:37:11 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524.out --job-name=chg_frag_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402749-500" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524_frag" --qm_setting "{}" --mole_inchi_key "HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524"]. -12-10-2022 10:37:11: Submitting task: chg_frag_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -Wed Oct 12 10:37:11 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1.out --job-name=esp_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402757-6.5" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402757-6.5/ligand.sdf"]. -12-10-2022 10:37:11: Submitting task: esp_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -Wed Oct 12 10:37:12 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1.out --job-name=chg_frag_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402757-6.5" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1_frag" --qm_setting "{}" --mole_inchi_key "DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1"]. -12-10-2022 10:37:12: Submitting task: chg_frag_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -Wed Oct 12 10:37:12 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd.out --job-name=esp_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402764-90" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402764-90/ligand.sdf"]. -12-10-2022 10:37:12: Submitting task: esp_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -Wed Oct 12 10:37:12 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd.out --job-name=chg_frag_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402764-90" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd_frag" --qm_setting "{}" --mole_inchi_key "KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd"]. -12-10-2022 10:37:12: Submitting task: chg_frag_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -Wed Oct 12 10:37:13 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db.out --job-name=esp_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402756-2.7" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402756-2.7/ligand.sdf"]. -12-10-2022 10:37:13: Submitting task: esp_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -Wed Oct 12 10:37:13 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858.out --job-name=chg_frag_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402758-10" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858_frag" --qm_setting "{}" --mole_inchi_key "UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858"]. -12-10-2022 10:37:13: Submitting task: chg_frag_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -Wed Oct 12 10:37:13 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5.out --job-name=esp_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402765-11-charged-pKa-8.1" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf"]. -12-10-2022 10:37:14: Submitting task: esp_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -Wed Oct 12 10:37:14 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf.out --job-name=chg_frag_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402742-23" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf_frag" --qm_setting "{}" --mole_inchi_key "YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf"]. -12-10-2022 10:37:14: Submitting task: chg_frag_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -Wed Oct 12 10:37:14 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa.out --job-name=esp_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402752-30000" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402752-30000/ligand.sdf"]. -12-10-2022 10:37:14: Submitting task: esp_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -Wed Oct 12 10:37:14 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee.out --job-name=chg_frag_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402755-4200" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee_frag" --qm_setting "{}" --mole_inchi_key "DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee"]. -12-10-2022 10:37:15: Submitting task: chg_frag_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -Wed Oct 12 10:37:15 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216.out --job-name=esp_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402744-300" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402744-300/ligand.sdf"]. -12-10-2022 10:37:15: Submitting task: esp_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -Wed Oct 12 10:37:15 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941.out --job-name=chg_frag_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402743-42" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941_frag" --qm_setting "{}" --mole_inchi_key "DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941"]. -12-10-2022 10:37:15: Submitting task: chg_frag_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:37:15: COMPLETED: ConformationEsp - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086854 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: PPCTYYSLBWDGHQ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086853 -12-10-2022 10:37:15: COMPLETED: ConformationEsp - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086856 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: AHYMHWXQRWRBKT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086855 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086860 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: TYQGWYQOYDYYSB-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086857 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086862 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086864 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: XSINRHAIBWWSLP-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086859 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086866 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: BQDBPVWRXKKLEM-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086861 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086868 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: RTKBHBAMZLAVKQ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086863 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086870 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: WVYHFPSGWCCXMO-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086865 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086872 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: HNZNLHMWBMCDNP-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086867 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086874 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: DNECYDMFUWXITK-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086869 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: KCAPWBJRKSKHSZ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086871 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: UTRKTKXZUOHEGE-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086873 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: YENMFPGGDSCGGT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086875 -Wed Oct 12 10:37:15 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed.out --job-name=esp_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402747-3400" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402747-3400/ligand.sdf"]. -12-10-2022 10:37:16: COMPLETED: QMin - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086832 -12-10-2022 10:37:16: COMPLETED: QMin - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086833 -12-10-2022 10:37:16: COMPLETED: QMin - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086834 -12-10-2022 10:37:16: COMPLETED: QMin - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086839 -12-10-2022 10:37:16: Submitting task: esp_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -Wed Oct 12 10:37:16 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa.out --job-name=chg_frag_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402752-30000" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa_frag" --qm_setting "{}" --mole_inchi_key "RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa"]. -12-10-2022 10:37:16: Submitting task: chg_frag_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -Wed Oct 12 10:37:16 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175.out --job-name=esp_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402753-200" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402753-200/ligand.sdf"]. -12-10-2022 10:37:16: Submitting task: esp_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -Wed Oct 12 10:37:17 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216.out --job-name=chg_frag_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402744-300" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216_frag" --qm_setting "{}" --mole_inchi_key "OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216"]. -12-10-2022 10:37:17: Submitting task: chg_frag_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -Wed Oct 12 10:37:17 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0.out --job-name=esp_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402745-200" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402745-200/ligand.sdf"]. -12-10-2022 10:37:17: Submitting task: esp_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -Wed Oct 12 10:37:17 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db.out --job-name=chg_frag_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402756-2.7" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db_frag" --qm_setting "{}" --mole_inchi_key "QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db"]. -12-10-2022 10:37:17: Submitting task: chg_frag_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -Wed Oct 12 10:37:18 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567.out --job-name=esp_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402750-400" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402750-400/ligand.sdf"]. -12-10-2022 10:37:18: Submitting task: esp_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -Wed Oct 12 10:37:18 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5.out --job-name=chg_frag_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402765-11-charged-pKa-8.1" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5_frag" --qm_setting "{}" --mole_inchi_key "SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5"]. -12-10-2022 10:37:18: Submitting task: chg_frag_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -Wed Oct 12 10:37:18 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f.out --job-name=esp_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402761-1" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402761-1/ligand.sdf"]. -12-10-2022 10:37:18: Submitting task: esp_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -Wed Oct 12 10:37:19 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed.out --job-name=chg_frag_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402747-3400" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed_frag" --qm_setting "{}" --mole_inchi_key "COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed"]. -12-10-2022 10:37:19: Submitting task: chg_frag_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -Wed Oct 12 10:37:19 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0.out --job-name=esp_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402754-40" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402754-40/ligand.sdf"]. -12-10-2022 10:37:19: Submitting task: esp_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -Wed Oct 12 10:37:19 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175.out --job-name=chg_frag_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402753-200" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175_frag" --qm_setting "{}" --mole_inchi_key "DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175"]. -12-10-2022 10:37:20: Submitting task: chg_frag_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -Wed Oct 12 10:37:20 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858.out --job-name=esp_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402758-10" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402758-10/ligand.sdf"]. -12-10-2022 10:37:20: Submitting task: esp_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -Wed Oct 12 10:37:20 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0.out --job-name=chg_frag_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402745-200" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0_frag" --qm_setting "{}" --mole_inchi_key "XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0"]. -12-10-2022 10:37:20: Submitting task: chg_frag_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -Wed Oct 12 10:37:20 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf.out --job-name=esp_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402742-23" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402742-23/ligand.sdf"]. -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: HNZNLHMWBMCDNP-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086867 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086852 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: DNECYDMFUWXITK-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086869 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086858 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: KCAPWBJRKSKHSZ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086871 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086860 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: UTRKTKXZUOHEGE-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086873 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086862 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: YENMFPGGDSCGGT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086875 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086864 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: RSNJJEZRTWAPRV-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086881 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086866 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: OHNLONIUYBNNFP-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086883 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086868 -12-10-2022 10:37:21: RUNNING: ChargeFitting - Fragment: QWXKBTBMVIBWPV-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086885 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086870 -12-10-2022 10:37:21: RUNNING: ChargeFitting - Fragment: SAUCUXJYCROSSC-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086887 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086872 -12-10-2022 10:37:21: RUNNING: ChargeFitting - Fragment: COBYLGKSTSIKLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086889 -12-10-2022 10:37:21: Submitting task: esp_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086874 -12-10-2022 10:37:21: RUNNING: ChargeFitting - Fragment: DOHIURUDQLXXDT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086891 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086876 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086878 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086880 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086882 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086884 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086886 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086888 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086890 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086892 -Wed Oct 12 10:37:21 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567.out --job-name=chg_frag_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402750-400" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567_frag" --qm_setting "{}" --mole_inchi_key "RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567"]. -12-10-2022 10:37:21: Submitting task: chg_frag_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -Wed Oct 12 10:37:21 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee.out --job-name=esp_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402755-4200" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402755-4200/ligand.sdf"]. -12-10-2022 10:37:21: Submitting task: esp_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -Wed Oct 12 10:37:21 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f.out --job-name=chg_frag_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402761-1" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f_frag" --qm_setting "{}" --mole_inchi_key "QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f"]. -12-10-2022 10:37:22: Submitting task: chg_frag_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -Wed Oct 12 10:37:22 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/esp/esp_mole-%A_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941.out --job-name=esp_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 --cpus-per-task=2 --exclude= --gres=gpu:1 --nodes=1 --ntasks=1 --oversubscribe --partition=project-gpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/conformation/esp.py --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/4_esp" --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --fake_esp --conf_xtb --inchi_key "DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941" --qm_setting_id_dict "{'opt': '11', 'esp': 50, 'freq': '13', 'scan': '14'}" --sdf_name "CHEMBL3402743-42" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402743-42/ligand.sdf"]. -12-10-2022 10:37:22: Submitting task: esp_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -Wed Oct 12 10:37:22 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_frag-%A_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0.out --job-name=chg_frag_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402754-40" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0_frag" --qm_setting "{}" --mole_inchi_key "XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0"]. -12-10-2022 10:37:22: Submitting task: chg_frag_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -Wed Oct 12 10:37:23 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2.out --job-name=chg_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402762-1" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402762-1_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402762-1/ligand.sdf" --mole_inchi_key "AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2" --inchi_key_list AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 --qm_setting "{'AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:23: Submitting task: chg_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -Wed Oct 12 10:37:23 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35.out --job-name=chg_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402751-2100" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402751-2100_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402751-2100/ligand.sdf" --mole_inchi_key "TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35" --inchi_key_list TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 --qm_setting "{'TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:23: Submitting task: chg_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -Wed Oct 12 10:37:23 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305.out --job-name=chg_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402760-1" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402760-1_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402760-1/ligand.sdf" --mole_inchi_key "PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305" --inchi_key_list PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 --qm_setting "{'PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:23: Submitting task: chg_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -Wed Oct 12 10:37:24 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d.out --job-name=chg_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402763-90" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402763-90_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402763-90/ligand.sdf" --mole_inchi_key "XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d" --inchi_key_list XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d --qm_setting "{'XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:24: Submitting task: chg_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -Wed Oct 12 10:37:24 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3.out --job-name=chg_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402748-5300" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402748-5300_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402748-5300/ligand.sdf" --mole_inchi_key "BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3" --inchi_key_list BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 --qm_setting "{'BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:24: Submitting task: chg_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -Wed Oct 12 10:37:24 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac.out --job-name=chg_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402759-5.7" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402759-5.7_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402759-5.7/ligand.sdf" --mole_inchi_key "RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac" --inchi_key_list RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac --qm_setting "{'RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:25: Submitting task: chg_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -Wed Oct 12 10:37:25 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b.out --job-name=chg_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402741-400" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402741-400_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402741-400/ligand.sdf" --mole_inchi_key "WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b" --inchi_key_list WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b --qm_setting "{'WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:25: Submitting task: chg_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -Wed Oct 12 10:37:25 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524.out --job-name=chg_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402749-500" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402749-500_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402749-500/ligand.sdf" --mole_inchi_key "HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524" --inchi_key_list HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 --qm_setting "{'HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:25: Submitting task: chg_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -Wed Oct 12 10:37:25 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1.out --job-name=chg_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402757-6.5" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402757-6.5_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402757-6.5/ligand.sdf" --mole_inchi_key "DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1" --inchi_key_list DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 --qm_setting "{'DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:26: Submitting task: chg_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086876 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: DALKKQZTVMLVDE-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086877 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086878 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: DZAVNSDHPJBMQG-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086879 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086880 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: QWXKBTBMVIBWPV-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086885 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086882 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: SAUCUXJYCROSSC-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086887 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086888 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: COBYLGKSTSIKLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086889 -12-10-2022 10:37:26: RUNNING: ConformationEsp - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086894 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: DOHIURUDQLXXDT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086891 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Fragment: XTGVJZYWWMZTBJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086893 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Fragment: RBGXXGMNBFTAKL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086895 -12-10-2022 10:37:26: RUNNING: ConformationEsp - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086896 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Fragment: QWPIOCUTERMEOV-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086897 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Fragment: XWDNKEHWOTTWBY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086899 -12-10-2022 10:37:26: RUNNING: ConformationEsp - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086898 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086900 -Wed Oct 12 10:37:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd.out --job-name=chg_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402764-90" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402764-90_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402764-90/ligand.sdf" --mole_inchi_key "KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd" --inchi_key_list KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd --qm_setting "{'KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:26: Submitting task: chg_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -Wed Oct 12 10:37:26 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db.out --job-name=chg_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402756-2.7" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402756-2.7_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402756-2.7/ligand.sdf" --mole_inchi_key "QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db" --inchi_key_list QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db --qm_setting "{'QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:26: Submitting task: chg_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -Wed Oct 12 10:37:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5.out --job-name=chg_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402765-11-charged-pKa-8.1" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402765-11-charged-pKa-8.1_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf" --mole_inchi_key "SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5" --inchi_key_list SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 --qm_setting "{'SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:27: Submitting task: chg_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -Wed Oct 12 10:37:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa.out --job-name=chg_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402752-30000" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402752-30000_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402752-30000/ligand.sdf" --mole_inchi_key "RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa" --inchi_key_list RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa --qm_setting "{'RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:27: Submitting task: chg_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -Wed Oct 12 10:37:27 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216.out --job-name=chg_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402744-300" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402744-300_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402744-300/ligand.sdf" --mole_inchi_key "OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216" --inchi_key_list OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 --qm_setting "{'OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:27: Submitting task: chg_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -Wed Oct 12 10:37:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed.out --job-name=chg_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402747-3400" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402747-3400_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402747-3400/ligand.sdf" --mole_inchi_key "COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed" --inchi_key_list COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed --qm_setting "{'COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:28: Submitting task: chg_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -Wed Oct 12 10:37:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175.out --job-name=chg_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402753-200" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402753-200_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402753-200/ligand.sdf" --mole_inchi_key "DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175" --inchi_key_list DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 --qm_setting "{'DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:28: Submitting task: chg_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -Wed Oct 12 10:37:28 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f.out --job-name=chg_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402761-1" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402761-1_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402761-1/ligand.sdf" --mole_inchi_key "QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f" --inchi_key_list QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f --qm_setting "{'QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:29: Submitting task: chg_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086884 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086886 -12-10-2022 10:37:31: COMPLETED: ChargeFitting - Fragment: XTGVJZYWWMZTBJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086893 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086890 -12-10-2022 10:37:31: COMPLETED: ChargeFitting - Fragment: RBGXXGMNBFTAKL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086895 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086892 -12-10-2022 10:37:31: COMPLETED: ChargeFitting - Fragment: QWPIOCUTERMEOV-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086897 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086894 -12-10-2022 10:37:31: COMPLETED: ChargeFitting - Fragment: XWDNKEHWOTTWBY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086899 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086896 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086901 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086898 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086902 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086903 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086904 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086905 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086906 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086907 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086908 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086909 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086910 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086911 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086912 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086913 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086914 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086915 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086916 -Wed Oct 12 10:37:34 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858.out --job-name=chg_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402758-10" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402758-10_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402758-10/ligand.sdf" --mole_inchi_key "UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858" --inchi_key_list UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 --qm_setting "{'UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:34: Submitting task: chg_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -Wed Oct 12 10:37:34 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf.out --job-name=chg_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402742-23" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402742-23_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402742-23/ligand.sdf" --mole_inchi_key "YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf" --inchi_key_list YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf --qm_setting "{'YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:34: Submitting task: chg_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -Wed Oct 12 10:37:34 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee.out --job-name=chg_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402755-4200" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402755-4200_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402755-4200/ligand.sdf" --mole_inchi_key "DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee" --inchi_key_list DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee --qm_setting "{'DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:35: Submitting task: chg_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -Wed Oct 12 10:37:35 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941.out --job-name=chg_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402743-42" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402743-42_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402743-42/ligand.sdf" --mole_inchi_key "DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941" --inchi_key_list DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 --qm_setting "{'DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:35: Submitting task: chg_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -Wed Oct 12 10:37:35 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0.out --job-name=chg_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402745-200" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402745-200_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402745-200/ligand.sdf" --mole_inchi_key "XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0" --inchi_key_list XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 --qm_setting "{'XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:35: Submitting task: chg_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -Wed Oct 12 10:37:35 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567.out --job-name=chg_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402750-400" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402750-400_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402750-400/ligand.sdf" --mole_inchi_key "RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567" --inchi_key_list RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 --qm_setting "{'RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:36: Submitting task: chg_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -Wed Oct 12 10:37:36 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/chg_fitting/chg_mole-%A_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0.out --job-name=chg_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/charge_fitting/charge_fitting.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --parsimonious --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --sdf_name "CHEMBL3402754-40" --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/5_chgfit/CHEMBL3402754-40_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0_mole" --sdf_file "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402754-40/ligand.sdf" --mole_inchi_key "XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0" --inchi_key_list XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 --qm_setting "{'XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}"]. -12-10-2022 10:37:36: COMPLETED: ChargeFitting - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086901 -12-10-2022 10:37:36: Submitting task: chg_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:37:36: COMPLETED: ChargeFitting - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086904 -12-10-2022 10:37:36: COMPLETED: ChargeFitting - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086907 -12-10-2022 10:37:36: COMPLETED: ChargeFitting - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086912 -12-10-2022 10:37:36: RUNNING: ChargeFitting - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086920 -12-10-2022 10:37:36: RUNNING: ChargeFitting - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086921 -12-10-2022 10:37:36: RUNNING: ChargeFitting - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086922 -12-10-2022 10:37:36: RUNNING: ChargeFitting - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086923 -Wed Oct 12 10:37:40 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35.out --job-name=bfe_input_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35" --qm_setting "{'TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402751-2100" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402751-2100/ligand.sdf"]. -12-10-2022 10:37:41: Submitting task: bfe_input_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -Wed Oct 12 10:37:41 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3.out --job-name=bfe_input_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3" --qm_setting "{'BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402748-5300" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402748-5300/ligand.sdf"]. -12-10-2022 10:37:41: Submitting task: bfe_input_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:37:41: COMPLETED: ChargeFitting - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086913 -12-10-2022 10:37:41: COMPLETED: ChargeFitting - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086914 -12-10-2022 10:37:41: COMPLETED: ChargeFitting - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086915 -12-10-2022 10:37:41: COMPLETED: ChargeFitting - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086916 -12-10-2022 10:37:41: RUNNING: ChargeFitting - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086925 -12-10-2022 10:37:41: RUNNING: ChargeFitting - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086926 -12-10-2022 10:37:41: RUNNING: ChargeFitting - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086927 -Wed Oct 12 10:37:41 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524.out --job-name=bfe_input_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524" --qm_setting "{'HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402749-500" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402749-500/ligand.sdf"]. -12-10-2022 10:37:41: Submitting task: bfe_input_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -Wed Oct 12 10:37:42 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa.out --job-name=bfe_input_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa" --qm_setting "{'RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402752-30000" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402752-30000/ligand.sdf"]. -12-10-2022 10:37:42: Submitting task: bfe_input_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -Wed Oct 12 10:37:42 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216.out --job-name=bfe_input_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216" --qm_setting "{'OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402744-300" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402744-300/ligand.sdf"]. -12-10-2022 10:37:42: Submitting task: bfe_input_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -Wed Oct 12 10:37:42 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed.out --job-name=bfe_input_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed" --qm_setting "{'COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402747-3400" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402747-3400/ligand.sdf"]. -12-10-2022 10:37:42: Submitting task: bfe_input_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -Wed Oct 12 10:37:43 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175.out --job-name=bfe_input_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175" --qm_setting "{'DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402753-200" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402753-200/ligand.sdf"]. -12-10-2022 10:37:43: Submitting task: bfe_input_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -Wed Oct 12 10:37:43 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f.out --job-name=bfe_input_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f" --qm_setting "{'QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402761-1" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402761-1/ligand.sdf"]. -12-10-2022 10:37:43: Submitting task: bfe_input_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086928 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086929 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086930 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086931 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086932 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086933 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086934 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086935 -12-10-2022 10:37:46: COMPLETED: ChargeFitting - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086900 -12-10-2022 10:37:46: COMPLETED: ChargeFitting - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086902 -12-10-2022 10:37:46: COMPLETED: ChargeFitting - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086903 -12-10-2022 10:37:46: COMPLETED: ChargeFitting - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086922 -Wed Oct 12 10:37:48 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305.out --job-name=bfe_input_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305" --qm_setting "{'PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402760-1" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402760-1/ligand.sdf"]. -12-10-2022 10:37:49: Submitting task: bfe_input_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -Wed Oct 12 10:37:49 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2.out --job-name=bfe_input_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2" --qm_setting "{'AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402762-1" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402762-1/ligand.sdf"]. -12-10-2022 10:37:49: Submitting task: bfe_input_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -Wed Oct 12 10:37:49 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d.out --job-name=bfe_input_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d" --qm_setting "{'XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402763-90" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402763-90/ligand.sdf"]. -12-10-2022 10:37:49: Submitting task: bfe_input_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -Wed Oct 12 10:37:49 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee.out --job-name=bfe_input_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee" --qm_setting "{'DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402755-4200" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402755-4200/ligand.sdf"]. -12-10-2022 10:37:50: Submitting task: bfe_input_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:37:50: COMPLETED: BFEInput - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086928 -12-10-2022 10:37:50: COMPLETED: BFEInput - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086929 -12-10-2022 10:37:50: COMPLETED: BFEInput - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086930 -12-10-2022 10:37:50: COMPLETED: BFEInput - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086934 -12-10-2022 10:37:50: RUNNING: BFEInput - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086936 -12-10-2022 10:37:50: RUNNING: BFEInput - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086937 -12-10-2022 10:37:50: RUNNING: BFEInput - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086938 -12-10-2022 10:37:50: RUNNING: BFEInput - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086939 -12-10-2022 10:37:51: COMPLETED: ChargeFitting - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086905 -12-10-2022 10:37:51: COMPLETED: ChargeFitting - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086909 -12-10-2022 10:37:51: COMPLETED: ChargeFitting - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086910 -12-10-2022 10:37:51: COMPLETED: ChargeFitting - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086911 -Wed Oct 12 10:37:55 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac.out --job-name=bfe_input_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac" --qm_setting "{'RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402759-5.7" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402759-5.7/ligand.sdf"]. -12-10-2022 10:37:55: Submitting task: bfe_input_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -Wed Oct 12 10:37:55 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd.out --job-name=bfe_input_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd" --qm_setting "{'KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402764-90" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402764-90/ligand.sdf"]. -12-10-2022 10:37:55: Submitting task: bfe_input_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -Wed Oct 12 10:37:55 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db.out --job-name=bfe_input_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db" --qm_setting "{'QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402756-2.7" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402756-2.7/ligand.sdf"]. -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086931 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086932 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086933 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086935 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086936 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086937 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086938 -12-10-2022 10:37:56: Submitting task: bfe_input_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -Wed Oct 12 10:37:56 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5.out --job-name=bfe_input_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5" --qm_setting "{'SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402765-11-charged-pKa-8.1" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf"]. -12-10-2022 10:37:56: Submitting task: bfe_input_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:37:56: COMPLETED: ChargeFitting - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086908 -12-10-2022 10:37:56: COMPLETED: ChargeFitting - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086920 -12-10-2022 10:37:56: COMPLETED: ChargeFitting - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086921 -12-10-2022 10:38:00: COMPLETED: BFEInput - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086939 -12-10-2022 10:38:00: RUNNING: BFEInput - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086940 -12-10-2022 10:38:00: RUNNING: BFEInput - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086941 -12-10-2022 10:38:00: RUNNING: BFEInput - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086942 -12-10-2022 10:38:00: RUNNING: BFEInput - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086943 -Wed Oct 12 10:38:01 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1.out --job-name=bfe_input_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1" --qm_setting "{'DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402757-6.5" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402757-6.5/ligand.sdf"]. -12-10-2022 10:38:01: Submitting task: bfe_input_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086906 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086923 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086925 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086926 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086927 -Wed Oct 12 10:38:01 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858.out --job-name=bfe_input_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858" --qm_setting "{'UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402758-10" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402758-10/ligand.sdf"]. -12-10-2022 10:38:02: Submitting task: bfe_input_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -Wed Oct 12 10:38:02 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf.out --job-name=bfe_input_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf" --qm_setting "{'YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402742-23" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402742-23/ligand.sdf"]. -12-10-2022 10:38:02: Submitting task: bfe_input_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -Wed Oct 12 10:38:02 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b.out --job-name=bfe_input_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b" --qm_setting "{'WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402741-400" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402741-400/ligand.sdf"]. -12-10-2022 10:38:02: Submitting task: bfe_input_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -Wed Oct 12 10:38:03 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941.out --job-name=bfe_input_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941" --qm_setting "{'DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402743-42" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402743-42/ligand.sdf"]. -12-10-2022 10:38:03: Submitting task: bfe_input_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -Wed Oct 12 10:38:03 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0.out --job-name=bfe_input_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0" --qm_setting "{'XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402745-200" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402745-200/ligand.sdf"]. -12-10-2022 10:38:03: Submitting task: bfe_input_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -Wed Oct 12 10:38:03 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567.out --job-name=bfe_input_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567" --qm_setting "{'RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402750-400" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402750-400/ligand.sdf"]. -12-10-2022 10:38:03: Submitting task: bfe_input_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -Wed Oct 12 10:38:04 2022 is submitted as [sbatch --output=/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ffengine_scr/logs/task/bfe_input/bfe_input-%A_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0.out --job-name=bfe_input_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 --cpus-per-task=2 --exclude= --nodes=1 --ntasks=1 --oversubscribe --partition=project-cpu --qos=maxjobs --time=12:00:00 --account=kras /software_common/FFEngine/releases/v1.2.3/ffengine/modules/bfe_input/bfe_input.py --atom_type_file_id "32" --force_field_file_id "24" --complement_id "1655387980579752171" --empi_atom_type_file_id "34" --empi_force_field_file_id "36" --gaff_only --convert_atom_type_file_id "33" --complement_atom_type_equivalent_file_id "27" --use_db --result_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/forcefield" --inchi_key "XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0" --qm_setting "{'XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0': {'opt_setting_id': '-2', 'esp_setting_id': '50'}}" --sdf_name "CHEMBL3402754-40" --sdf_path "/bgfs02/QUAISAR/Users/eric.chen/ATM_benchmark/cmet/002_ffengine/ligands/CHEMBL3402754-40/ligand.sdf"]. -12-10-2022 10:38:04: Submitting task: bfe_input_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:38:06: COMPLETED: BFEInput - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086940 -12-10-2022 10:38:06: COMPLETED: BFEInput - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086941 -12-10-2022 10:38:06: COMPLETED: BFEInput - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086942 -12-10-2022 10:38:06: COMPLETED: BFEInput - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086943 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086944 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086945 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086946 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086947 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086948 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086949 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086950 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086951 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086944 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086945 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086946 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086947 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086948 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086949 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086950 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086951 -12-10-2022 10:38:18: --------------------------------------------------- -All jobs were completed successfully --------------------------------------------------- -The ffengine workflow has finished -: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086950 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086951 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086944 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086945 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086946 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086947 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086948 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086949 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086950 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086951 -12-10-2022 10:38:18: --------------------------------------------------- -All jobs were completed successfully --------------------------------------------------- -The ffengine workflow has finished diff --git a/atm/cmet/002_ffengine/ffengine.debug b/atm/cmet/002_ffengine/ffengine.debug deleted file mode 100644 index 6aeb504..0000000 --- a/atm/cmet/002_ffengine/ffengine.debug +++ /dev/null @@ -1,920 +0,0 @@ -12-10-2022 10:02:18 - INFO: ffengine_master, print_version - ffengine.FFEngineWorkflow: Running ffengine master on host stxcompute018 -12-10-2022 10:02:18 - INFO: ffengine_master, print_version - ffengine.FFEngineWorkflow: Versions: -12-10-2022 10:02:18 - INFO: ffengine_master, print_version - ffengine.FFEngineWorkflow: ffengine: v1.2.3-0-g32fb0fb8-dirty - -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402742-23 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402759-5.7 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402749-500 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402745-200 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402763-90 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402758-10 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402753-200 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402748-5300 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402754-40 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402762-1 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402752-30000 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402750-400 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402760-1 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402747-3400 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402764-90 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402751-2100 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402755-4200 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402761-1 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402744-300 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402741-400 -12-10-2022 10:02:18 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402757-6.5 -12-10-2022 10:02:19 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402765-11-charged-pKa-8.1 -12-10-2022 10:02:19 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402743-42 -12-10-2022 10:02:19 - INFO: ffengine_master, __read_input - ffengine.FFEngineWorkflow: Ligand to be parameterized: CHEMBL3402756-2.7 -12-10-2022 10:02:19 - INFO: ffengine_master, create_tasks - ffengine.FFEngineWorkflow: Using charge fitter(s) {'xtb', 'bci'} - -12-10-2022 10:02:24 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402742-23 -12-10-2022 10:02:24 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402759-5.7 -12-10-2022 10:02:25 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402749-500 -12-10-2022 10:02:25 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402745-200 -12-10-2022 10:02:25 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402763-90 -12-10-2022 10:02:26 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402758-10 -12-10-2022 10:02:26 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402753-200 -12-10-2022 10:02:26 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402748-5300 -12-10-2022 10:02:27 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402754-40 -12-10-2022 10:02:27 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402762-1 -12-10-2022 10:02:27 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402752-30000 -12-10-2022 10:02:28 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402750-400 -12-10-2022 10:02:28 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402760-1 -12-10-2022 10:02:29 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402747-3400 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402742-23, SLURM ID: 5085828 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402759-5.7, SLURM ID: 5085829 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402749-500, SLURM ID: 5085830 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402745-200, SLURM ID: 5085831 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402763-90, SLURM ID: 5085832 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402758-10, SLURM ID: 5085833 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402753-200, SLURM ID: 5085834 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402748-5300, SLURM ID: 5085835 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402754-40, SLURM ID: 5085836 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402762-1, SLURM ID: 5085837 -12-10-2022 10:02:29 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402752-30000, SLURM ID: 5085838 -12-10-2022 10:02:29 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402764-90 -12-10-2022 10:02:29 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402751-2100 -12-10-2022 10:02:30 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402755-4200 -12-10-2022 10:02:30 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402761-1 -12-10-2022 10:02:30 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402744-300 -12-10-2022 10:02:31 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402741-400 -12-10-2022 10:02:31 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402757-6.5 -12-10-2022 10:02:31 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402765-11-charged-pKa-8.1 -12-10-2022 10:02:32 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402743-42 -12-10-2022 10:02:32 - INFO: workflow_manager, submit_task - ffengine.FragmentationWorkflow: Submitting task: frag_CHEMBL3402756-2.7 -12-10-2022 10:02:34 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402745-200, SLURM ID: 5085831 -12-10-2022 10:02:34 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402763-90, SLURM ID: 5085832 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402750-400, SLURM ID: 5085839 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402760-1, SLURM ID: 5085840 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402747-3400, SLURM ID: 5085841 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402764-90, SLURM ID: 5085842 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402751-2100, SLURM ID: 5085843 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402755-4200, SLURM ID: 5085844 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402761-1, SLURM ID: 5085845 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402744-300, SLURM ID: 5085846 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402741-400, SLURM ID: 5085847 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402757-6.5, SLURM ID: 5085848 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402765-11-charged-pKa-8.1, SLURM ID: 5085849 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402743-42, SLURM ID: 5085850 -12-10-2022 10:02:34 - INFO: workflow_manager, write_running_task_log - ffengine.FragmentationWorkflow: RUNNING: Fragmentation - frag_CHEMBL3402756-2.7, SLURM ID: 5085851 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402742-23, SLURM ID: 5085828 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402759-5.7, SLURM ID: 5085829 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402749-500, SLURM ID: 5085830 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402758-10, SLURM ID: 5085833 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402753-200, SLURM ID: 5085834 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402747-3400, SLURM ID: 5085841 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402764-90, SLURM ID: 5085842 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402751-2100, SLURM ID: 5085843 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402755-4200, SLURM ID: 5085844 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402761-1, SLURM ID: 5085845 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402744-300, SLURM ID: 5085846 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402741-400, SLURM ID: 5085847 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402757-6.5, SLURM ID: 5085848 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402765-11-charged-pKa-8.1, SLURM ID: 5085849 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402743-42, SLURM ID: 5085850 -12-10-2022 10:02:39 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402756-2.7, SLURM ID: 5085851 -12-10-2022 10:36:28 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402748-5300, SLURM ID: 5085835 -12-10-2022 10:36:28 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402754-40, SLURM ID: 5085836 -12-10-2022 10:36:28 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402762-1, SLURM ID: 5085837 -12-10-2022 10:36:28 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402752-30000, SLURM ID: 5085838 -12-10-2022 10:36:28 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402750-400, SLURM ID: 5085839 -12-10-2022 10:36:28 - INFO: workflow_manager, write_pass_task_log - ffengine.FragmentationWorkflow: COMPLETED: Fragmentation - frag_CHEMBL3402760-1, SLURM ID: 5085840 -12-10-2022 10:36:30 - INFO: workflow_manager, submit_task - ffengine.MoleFragsMappingWorkflow: Submitting task: mole_frag_mapping -12-10-2022 10:36:35 - INFO: workflow_manager, write_running_task_log - ffengine.MoleFragsMappingWorkflow: RUNNING: MoleFrags - mole_frag_mapping, SLURM ID: 5086815 -12-10-2022 10:36:40 - INFO: workflow_manager, write_pass_task_log - ffengine.MoleFragsMappingWorkflow: COMPLETED: MoleFrags - mole_frag_mapping, SLURM ID: 5086815 -12-10-2022 10:36:46 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:36:46 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:36:46 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:36:47 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:36:47 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:36:47 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:36:48 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:36:48 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:36:48 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:36:49 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:36:49 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:36:49 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:36:50 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:36:50 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086822 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086823 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086824 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086825 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086826 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086827 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086828 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086829 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086830 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086831 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086832 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086833 -12-10-2022 10:36:50 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086834 -12-10-2022 10:36:51 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:36:51 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:36:51 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:36:52 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:36:52 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:36:52 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:36:53 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:36:53 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:36:54 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:36:54 - INFO: workflow_manager, submit_task - ffengine.QMinWorkflow: Submitting task: qmin_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:36:55 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086839 -12-10-2022 10:36:55 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086840 -12-10-2022 10:36:55 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086841 -12-10-2022 10:36:55 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086842 -12-10-2022 10:36:55 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086843 -12-10-2022 10:36:55 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086844 -12-10-2022 10:36:55 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086845 -12-10-2022 10:36:55 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086846 -12-10-2022 10:37:00 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086822 -12-10-2022 10:37:00 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086823 -12-10-2022 10:37:00 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086824 -12-10-2022 10:37:01 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086825 -12-10-2022 10:37:01 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086826 -12-10-2022 10:37:01 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086827 -12-10-2022 10:37:01 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086828 -12-10-2022 10:37:01 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086829 -12-10-2022 10:37:01 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086830 -12-10-2022 10:37:01 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086831 -12-10-2022 10:37:01 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086842 -12-10-2022 10:37:01 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086843 -12-10-2022 10:37:01 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086849 -12-10-2022 10:37:01 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086850 -12-10-2022 10:37:01 - INFO: workflow_manager, write_running_task_log - ffengine.QMinWorkflow: RUNNING: QMin - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086851 -12-10-2022 10:37:05 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:37:06 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086840 -12-10-2022 10:37:06 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086841 -12-10-2022 10:37:06 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086844 -12-10-2022 10:37:06 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086845 -12-10-2022 10:37:06 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086846 -12-10-2022 10:37:06 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086849 -12-10-2022 10:37:06 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086850 -12-10-2022 10:37:06 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086851 -12-10-2022 10:37:06 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:37:06 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:37:07 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:37:07 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:37:07 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:37:08 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:37:08 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:37:08 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:37:09 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:37:09 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:37:09 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:37:10 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:37:10 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086852 -12-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: PPCTYYSLBWDGHQ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086853 -12-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086854 -12-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: AHYMHWXQRWRBKT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086855 -12-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086856 -12-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: TYQGWYQOYDYYSB-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086857 -12-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086858 -12-10-2022 10:37:10 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: XSINRHAIBWWSLP-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086859 -12-10-2022 10:37:11 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:37:11 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:37:11 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:37:12 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:37:12 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:37:12 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:37:13 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:37:13 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:37:14 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:37:14 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:37:14 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:37:15 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:37:15 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:37:15 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:37:15 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086854 -12-10-2022 10:37:15 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: PPCTYYSLBWDGHQ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086853 -12-10-2022 10:37:15 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086856 -12-10-2022 10:37:15 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: AHYMHWXQRWRBKT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086855 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086860 -12-10-2022 10:37:15 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: TYQGWYQOYDYYSB-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086857 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086862 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086864 -12-10-2022 10:37:15 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: XSINRHAIBWWSLP-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086859 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086866 -12-10-2022 10:37:15 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: BQDBPVWRXKKLEM-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086861 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086868 -12-10-2022 10:37:15 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: RTKBHBAMZLAVKQ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086863 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086870 -12-10-2022 10:37:15 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: WVYHFPSGWCCXMO-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086865 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086872 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: HNZNLHMWBMCDNP-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086867 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086874 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: DNECYDMFUWXITK-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086869 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: KCAPWBJRKSKHSZ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086871 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: UTRKTKXZUOHEGE-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086873 -12-10-2022 10:37:15 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: YENMFPGGDSCGGT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086875 -12-10-2022 10:37:16 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086832 -12-10-2022 10:37:16 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086833 -12-10-2022 10:37:16 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086834 -12-10-2022 10:37:16 - INFO: workflow_manager, write_pass_task_log - ffengine.QMinWorkflow: COMPLETED: QMin - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086839 -12-10-2022 10:37:16 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:37:16 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:37:16 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:37:17 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:37:17 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:37:17 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:37:18 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:37:18 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:37:18 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:19 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:37:19 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:37:20 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:37:20 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:37:20 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: HNZNLHMWBMCDNP-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086867 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086852 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: DNECYDMFUWXITK-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086869 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086858 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: KCAPWBJRKSKHSZ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086871 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086860 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: UTRKTKXZUOHEGE-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086873 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086862 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: YENMFPGGDSCGGT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086875 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086864 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: RSNJJEZRTWAPRV-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086881 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086866 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: OHNLONIUYBNNFP-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086883 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086868 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: QWXKBTBMVIBWPV-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086885 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086870 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: SAUCUXJYCROSSC-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086887 -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086872 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: COBYLGKSTSIKLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086889 -12-10-2022 10:37:21 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:37:21 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086874 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: DOHIURUDQLXXDT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086891 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086876 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086878 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086880 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086882 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086884 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086886 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086888 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086890 -12-10-2022 10:37:21 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086892 -12-10-2022 10:37:21 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:37:21 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:37:22 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:22 - INFO: workflow_manager, submit_task - ffengine.EspWorkflow: Submitting task: esp_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:37:22 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_frag_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:37:23 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:37:23 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:37:23 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:37:24 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:37:24 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:37:25 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:37:25 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:37:25 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:37:26 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086876 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: DALKKQZTVMLVDE-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086877 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086878 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: DZAVNSDHPJBMQG-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086879 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086880 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: QWXKBTBMVIBWPV-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086885 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086882 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: SAUCUXJYCROSSC-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086887 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086888 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: COBYLGKSTSIKLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086889 -12-10-2022 10:37:26 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086894 -12-10-2022 10:37:26 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: DOHIURUDQLXXDT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086891 -12-10-2022 10:37:26 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: XTGVJZYWWMZTBJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086893 -12-10-2022 10:37:26 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: RBGXXGMNBFTAKL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086895 -12-10-2022 10:37:26 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086896 -12-10-2022 10:37:26 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: QWPIOCUTERMEOV-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086897 -12-10-2022 10:37:26 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Fragment: XWDNKEHWOTTWBY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086899 -12-10-2022 10:37:26 - INFO: workflow_manager, write_running_task_log - ffengine.EspWorkflow: RUNNING: ConformationEsp - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086898 -12-10-2022 10:37:26 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086900 -12-10-2022 10:37:26 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:37:26 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:37:27 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:37:27 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:37:27 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:37:28 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:37:28 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:37:29 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086884 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086886 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: XTGVJZYWWMZTBJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086893 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086890 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: RBGXXGMNBFTAKL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086895 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086892 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: QWPIOCUTERMEOV-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086897 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086894 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Fragment: XWDNKEHWOTTWBY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086899 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086896 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086901 -12-10-2022 10:37:31 - INFO: workflow_manager, write_pass_task_log - ffengine.EspWorkflow: COMPLETED: ConformationEsp - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086898 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086902 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086903 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086904 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086905 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086906 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086907 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086908 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086909 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086910 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086911 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086912 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086913 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086914 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086915 -12-10-2022 10:37:31 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086916 -12-10-2022 10:37:34 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:37:34 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:37:35 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:37:35 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:37:35 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:37:36 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:37:36 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086901 -12-10-2022 10:37:36 - INFO: workflow_manager, submit_task - ffengine.ChargeFittingWorkflow: Submitting task: chg_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:37:36 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086904 -12-10-2022 10:37:36 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086907 -12-10-2022 10:37:36 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086912 -12-10-2022 10:37:36 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086920 -12-10-2022 10:37:36 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086921 -12-10-2022 10:37:36 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086922 -12-10-2022 10:37:36 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086923 -12-10-2022 10:37:41 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:37:41 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:37:41 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086913 -12-10-2022 10:37:41 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086914 -12-10-2022 10:37:41 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086915 -12-10-2022 10:37:41 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086916 -12-10-2022 10:37:41 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086925 -12-10-2022 10:37:41 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086926 -12-10-2022 10:37:41 - INFO: workflow_manager, write_running_task_log - ffengine.ChargeFittingWorkflow: RUNNING: ChargeFitting - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086927 -12-10-2022 10:37:41 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:37:42 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:37:42 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:37:42 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:37:43 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:37:43 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:45 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086928 -12-10-2022 10:37:45 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086929 -12-10-2022 10:37:45 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086930 -12-10-2022 10:37:45 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086931 -12-10-2022 10:37:45 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086932 -12-10-2022 10:37:45 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086933 -12-10-2022 10:37:45 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086934 -12-10-2022 10:37:45 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086935 -12-10-2022 10:37:46 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086900 -12-10-2022 10:37:46 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086902 -12-10-2022 10:37:46 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086903 -12-10-2022 10:37:46 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086922 -12-10-2022 10:37:49 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:37:49 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:37:49 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:37:50 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:37:50 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086928 -12-10-2022 10:37:50 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086929 -12-10-2022 10:37:50 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086930 -12-10-2022 10:37:50 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086934 -12-10-2022 10:37:50 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086936 -12-10-2022 10:37:50 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086937 -12-10-2022 10:37:50 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086938 -12-10-2022 10:37:50 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086939 -12-10-2022 10:37:51 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086905 -12-10-2022 10:37:51 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086909 -12-10-2022 10:37:51 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086910 -12-10-2022 10:37:51 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086911 -12-10-2022 10:37:55 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:37:55 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086931 -12-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086932 -12-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086933 -12-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086935 -12-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086936 -12-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086937 -12-10-2022 10:37:55 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086938 -12-10-2022 10:37:56 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:37:56 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:37:56 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086908 -12-10-2022 10:37:56 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086920 -12-10-2022 10:37:56 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086921 -12-10-2022 10:38:00 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086939 -12-10-2022 10:38:00 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086940 -12-10-2022 10:38:00 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086941 -12-10-2022 10:38:00 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086942 -12-10-2022 10:38:00 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086943 -12-10-2022 10:38:01 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:38:01 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086906 -12-10-2022 10:38:01 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086923 -12-10-2022 10:38:01 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086925 -12-10-2022 10:38:01 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086926 -12-10-2022 10:38:01 - INFO: workflow_manager, write_pass_task_log - ffengine.ChargeFittingWorkflow: COMPLETED: ChargeFitting - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086927 -12-10-2022 10:38:02 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:38:02 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:38:02 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:38:03 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:38:03 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:38:03 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:38:04 - INFO: workflow_manager, submit_task - ffengine.BFEInputWorkflow: Submitting task: bfe_input_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:38:06 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086940 -12-10-2022 10:38:06 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086941 -12-10-2022 10:38:06 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086942 -12-10-2022 10:38:06 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086943 -12-10-2022 10:38:06 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086944 -12-10-2022 10:38:06 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086945 -12-10-2022 10:38:06 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086946 -12-10-2022 10:38:06 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086947 -12-10-2022 10:38:06 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086948 -12-10-2022 10:38:06 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086949 -12-10-2022 10:38:06 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086950 -12-10-2022 10:38:06 - INFO: workflow_manager, write_running_task_log - ffengine.BFEInputWorkflow: RUNNING: BFEInput - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086951 -12-10-2022 10:38:11 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086944 -12-10-2022 10:38:11 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086945 -12-10-2022 10:38:11 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086946 -12-10-2022 10:38:11 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086947 -12-10-2022 10:38:11 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086948 -12-10-2022 10:38:11 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086949 -12-10-2022 10:38:11 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086950 -12-10-2022 10:38:11 - INFO: workflow_manager, write_pass_task_log - ffengine.BFEInputWorkflow: COMPLETED: BFEInput - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086951 -12-10-2022 10:38:18 - INFO: ffengine_master, post - ffengine.FFEngineWorkflow: --------------------------------------------------- -All jobs were completed successfully --------------------------------------------------- -The ffengine workflow has finished diff --git a/atm/cmet/002_ffengine/ffengine.info b/atm/cmet/002_ffengine/ffengine.info deleted file mode 100644 index 3618867..0000000 --- a/atm/cmet/002_ffengine/ffengine.info +++ /dev/null @@ -1,463 +0,0 @@ -12-10-2022 10:02:18: Running ffengine master on host stxcompute018 -12-10-2022 10:02:18: Versions: -12-10-2022 10:02:18: ffengine: v1.2.3-0-g32fb0fb8-dirty - -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402742-23 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402759-5.7 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402749-500 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402745-200 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402763-90 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402758-10 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402753-200 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402748-5300 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402754-40 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402762-1 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402752-30000 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402750-400 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402760-1 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402747-3400 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402764-90 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402751-2100 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402755-4200 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402761-1 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402744-300 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402741-400 -12-10-2022 10:02:18: Ligand to be parameterized: CHEMBL3402757-6.5 -12-10-2022 10:02:19: Ligand to be parameterized: CHEMBL3402765-11-charged-pKa-8.1 -12-10-2022 10:02:19: Ligand to be parameterized: CHEMBL3402743-42 -12-10-2022 10:02:19: Ligand to be parameterized: CHEMBL3402756-2.7 -12-10-2022 10:02:19: Using charge fitter(s) {'xtb', 'bci'} - -12-10-2022 10:02:24: Submitting task: frag_CHEMBL3402742-23 -12-10-2022 10:02:24: Submitting task: frag_CHEMBL3402759-5.7 -12-10-2022 10:02:25: Submitting task: frag_CHEMBL3402749-500 -12-10-2022 10:02:25: Submitting task: frag_CHEMBL3402745-200 -12-10-2022 10:02:25: Submitting task: frag_CHEMBL3402763-90 -12-10-2022 10:02:26: Submitting task: frag_CHEMBL3402758-10 -12-10-2022 10:02:26: Submitting task: frag_CHEMBL3402753-200 -12-10-2022 10:02:26: Submitting task: frag_CHEMBL3402748-5300 -12-10-2022 10:02:27: Submitting task: frag_CHEMBL3402754-40 -12-10-2022 10:02:27: Submitting task: frag_CHEMBL3402762-1 -12-10-2022 10:02:27: Submitting task: frag_CHEMBL3402752-30000 -12-10-2022 10:02:28: Submitting task: frag_CHEMBL3402750-400 -12-10-2022 10:02:28: Submitting task: frag_CHEMBL3402760-1 -12-10-2022 10:02:29: Submitting task: frag_CHEMBL3402747-3400 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402742-23, SLURM ID: 5085828 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402759-5.7, SLURM ID: 5085829 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402749-500, SLURM ID: 5085830 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402745-200, SLURM ID: 5085831 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402763-90, SLURM ID: 5085832 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402758-10, SLURM ID: 5085833 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402753-200, SLURM ID: 5085834 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402748-5300, SLURM ID: 5085835 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402754-40, SLURM ID: 5085836 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402762-1, SLURM ID: 5085837 -12-10-2022 10:02:29: RUNNING: Fragmentation - frag_CHEMBL3402752-30000, SLURM ID: 5085838 -12-10-2022 10:02:29: Submitting task: frag_CHEMBL3402764-90 -12-10-2022 10:02:29: Submitting task: frag_CHEMBL3402751-2100 -12-10-2022 10:02:30: Submitting task: frag_CHEMBL3402755-4200 -12-10-2022 10:02:30: Submitting task: frag_CHEMBL3402761-1 -12-10-2022 10:02:30: Submitting task: frag_CHEMBL3402744-300 -12-10-2022 10:02:31: Submitting task: frag_CHEMBL3402741-400 -12-10-2022 10:02:31: Submitting task: frag_CHEMBL3402757-6.5 -12-10-2022 10:02:31: Submitting task: frag_CHEMBL3402765-11-charged-pKa-8.1 -12-10-2022 10:02:32: Submitting task: frag_CHEMBL3402743-42 -12-10-2022 10:02:32: Submitting task: frag_CHEMBL3402756-2.7 -12-10-2022 10:02:34: COMPLETED: Fragmentation - frag_CHEMBL3402745-200, SLURM ID: 5085831 -12-10-2022 10:02:34: COMPLETED: Fragmentation - frag_CHEMBL3402763-90, SLURM ID: 5085832 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402750-400, SLURM ID: 5085839 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402760-1, SLURM ID: 5085840 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402747-3400, SLURM ID: 5085841 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402764-90, SLURM ID: 5085842 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402751-2100, SLURM ID: 5085843 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402755-4200, SLURM ID: 5085844 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402761-1, SLURM ID: 5085845 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402744-300, SLURM ID: 5085846 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402741-400, SLURM ID: 5085847 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402757-6.5, SLURM ID: 5085848 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402765-11-charged-pKa-8.1, SLURM ID: 5085849 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402743-42, SLURM ID: 5085850 -12-10-2022 10:02:34: RUNNING: Fragmentation - frag_CHEMBL3402756-2.7, SLURM ID: 5085851 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402742-23, SLURM ID: 5085828 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402759-5.7, SLURM ID: 5085829 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402749-500, SLURM ID: 5085830 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402758-10, SLURM ID: 5085833 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402753-200, SLURM ID: 5085834 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402747-3400, SLURM ID: 5085841 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402764-90, SLURM ID: 5085842 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402751-2100, SLURM ID: 5085843 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402755-4200, SLURM ID: 5085844 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402761-1, SLURM ID: 5085845 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402744-300, SLURM ID: 5085846 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402741-400, SLURM ID: 5085847 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402757-6.5, SLURM ID: 5085848 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402765-11-charged-pKa-8.1, SLURM ID: 5085849 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402743-42, SLURM ID: 5085850 -12-10-2022 10:02:39: COMPLETED: Fragmentation - frag_CHEMBL3402756-2.7, SLURM ID: 5085851 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402748-5300, SLURM ID: 5085835 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402754-40, SLURM ID: 5085836 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402762-1, SLURM ID: 5085837 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402752-30000, SLURM ID: 5085838 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402750-400, SLURM ID: 5085839 -12-10-2022 10:36:28: COMPLETED: Fragmentation - frag_CHEMBL3402760-1, SLURM ID: 5085840 -12-10-2022 10:36:30: Submitting task: mole_frag_mapping -12-10-2022 10:36:35: RUNNING: MoleFrags - mole_frag_mapping, SLURM ID: 5086815 -12-10-2022 10:36:40: COMPLETED: MoleFrags - mole_frag_mapping, SLURM ID: 5086815 -12-10-2022 10:36:46: Submitting task: qmin_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:36:46: Submitting task: qmin_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:36:46: Submitting task: qmin_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:36:47: Submitting task: qmin_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:36:47: Submitting task: qmin_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:36:47: Submitting task: qmin_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:36:48: Submitting task: qmin_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:36:48: Submitting task: qmin_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:36:48: Submitting task: qmin_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:36:49: Submitting task: qmin_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:36:49: Submitting task: qmin_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:36:49: Submitting task: qmin_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:36:50: Submitting task: qmin_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:36:50: Submitting task: qmin_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086822 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086823 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086824 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086825 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086826 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086827 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086828 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086829 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086830 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086831 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086832 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086833 -12-10-2022 10:36:50: RUNNING: QMin - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086834 -12-10-2022 10:36:51: Submitting task: qmin_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:36:51: Submitting task: qmin_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:36:51: Submitting task: qmin_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:36:52: Submitting task: qmin_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:36:52: Submitting task: qmin_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:36:52: Submitting task: qmin_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:36:53: Submitting task: qmin_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:36:53: Submitting task: qmin_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:36:54: Submitting task: qmin_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:36:54: Submitting task: qmin_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086839 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086840 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086841 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086842 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086843 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086844 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086845 -12-10-2022 10:36:55: RUNNING: QMin - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086846 -12-10-2022 10:37:00: COMPLETED: QMin - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086822 -12-10-2022 10:37:00: COMPLETED: QMin - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086823 -12-10-2022 10:37:00: COMPLETED: QMin - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086824 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086825 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086826 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086827 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086828 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086829 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086830 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086831 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086842 -12-10-2022 10:37:01: COMPLETED: QMin - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086843 -12-10-2022 10:37:01: RUNNING: QMin - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086849 -12-10-2022 10:37:01: RUNNING: QMin - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086850 -12-10-2022 10:37:01: RUNNING: QMin - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086851 -12-10-2022 10:37:05: Submitting task: esp_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086840 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086841 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086844 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086845 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086846 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086849 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086850 -12-10-2022 10:37:06: COMPLETED: QMin - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086851 -12-10-2022 10:37:06: Submitting task: chg_frag_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:37:06: Submitting task: esp_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:37:07: Submitting task: chg_frag_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:37:07: Submitting task: esp_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:37:07: Submitting task: chg_frag_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:37:08: Submitting task: esp_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:37:08: Submitting task: chg_frag_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:37:08: Submitting task: esp_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:37:09: Submitting task: chg_frag_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:37:09: Submitting task: esp_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:37:09: Submitting task: chg_frag_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:37:10: Submitting task: esp_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:37:10: Submitting task: chg_frag_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:37:10: RUNNING: ConformationEsp - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086852 -12-10-2022 10:37:10: RUNNING: ChargeFitting - Fragment: PPCTYYSLBWDGHQ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086853 -12-10-2022 10:37:10: RUNNING: ConformationEsp - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086854 -12-10-2022 10:37:10: RUNNING: ChargeFitting - Fragment: AHYMHWXQRWRBKT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086855 -12-10-2022 10:37:10: RUNNING: ConformationEsp - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086856 -12-10-2022 10:37:10: RUNNING: ChargeFitting - Fragment: TYQGWYQOYDYYSB-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086857 -12-10-2022 10:37:10: RUNNING: ConformationEsp - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086858 -12-10-2022 10:37:10: RUNNING: ChargeFitting - Fragment: XSINRHAIBWWSLP-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086859 -12-10-2022 10:37:11: Submitting task: esp_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:37:11: Submitting task: chg_frag_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:37:11: Submitting task: esp_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:37:12: Submitting task: chg_frag_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:37:12: Submitting task: esp_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:37:12: Submitting task: chg_frag_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:37:13: Submitting task: esp_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:37:13: Submitting task: chg_frag_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:37:14: Submitting task: esp_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:37:14: Submitting task: chg_frag_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:37:14: Submitting task: esp_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:37:15: Submitting task: chg_frag_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:37:15: Submitting task: esp_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:37:15: Submitting task: chg_frag_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:37:15: COMPLETED: ConformationEsp - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086854 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: PPCTYYSLBWDGHQ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086853 -12-10-2022 10:37:15: COMPLETED: ConformationEsp - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086856 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: AHYMHWXQRWRBKT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086855 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086860 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: TYQGWYQOYDYYSB-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086857 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086862 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086864 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: XSINRHAIBWWSLP-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086859 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086866 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: BQDBPVWRXKKLEM-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086861 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086868 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: RTKBHBAMZLAVKQ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086863 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086870 -12-10-2022 10:37:15: COMPLETED: ChargeFitting - Fragment: WVYHFPSGWCCXMO-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086865 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086872 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: HNZNLHMWBMCDNP-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086867 -12-10-2022 10:37:15: RUNNING: ConformationEsp - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086874 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: DNECYDMFUWXITK-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086869 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: KCAPWBJRKSKHSZ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086871 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: UTRKTKXZUOHEGE-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086873 -12-10-2022 10:37:15: RUNNING: ChargeFitting - Fragment: YENMFPGGDSCGGT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086875 -12-10-2022 10:37:16: COMPLETED: QMin - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086832 -12-10-2022 10:37:16: COMPLETED: QMin - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086833 -12-10-2022 10:37:16: COMPLETED: QMin - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086834 -12-10-2022 10:37:16: COMPLETED: QMin - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086839 -12-10-2022 10:37:16: Submitting task: esp_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:37:16: Submitting task: chg_frag_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:37:16: Submitting task: esp_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:37:17: Submitting task: chg_frag_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:37:17: Submitting task: esp_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:37:17: Submitting task: chg_frag_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:37:18: Submitting task: esp_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:37:18: Submitting task: chg_frag_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:37:18: Submitting task: esp_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:19: Submitting task: chg_frag_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:37:19: Submitting task: esp_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:37:20: Submitting task: chg_frag_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:37:20: Submitting task: esp_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:37:20: Submitting task: chg_frag_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: HNZNLHMWBMCDNP-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086867 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086852 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: DNECYDMFUWXITK-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086869 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086858 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: KCAPWBJRKSKHSZ-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086871 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086860 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: UTRKTKXZUOHEGE-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086873 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086862 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: YENMFPGGDSCGGT-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086875 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086864 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: RSNJJEZRTWAPRV-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086881 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086866 -12-10-2022 10:37:21: COMPLETED: ChargeFitting - Fragment: OHNLONIUYBNNFP-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086883 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086868 -12-10-2022 10:37:21: RUNNING: ChargeFitting - Fragment: QWXKBTBMVIBWPV-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086885 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086870 -12-10-2022 10:37:21: RUNNING: ChargeFitting - Fragment: SAUCUXJYCROSSC-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086887 -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086872 -12-10-2022 10:37:21: RUNNING: ChargeFitting - Fragment: COBYLGKSTSIKLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086889 -12-10-2022 10:37:21: Submitting task: esp_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:37:21: COMPLETED: ConformationEsp - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086874 -12-10-2022 10:37:21: RUNNING: ChargeFitting - Fragment: DOHIURUDQLXXDT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086891 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086876 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086878 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086880 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086882 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086884 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086886 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086888 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086890 -12-10-2022 10:37:21: RUNNING: ConformationEsp - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086892 -12-10-2022 10:37:21: Submitting task: chg_frag_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:37:21: Submitting task: esp_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:37:22: Submitting task: chg_frag_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:22: Submitting task: esp_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:37:22: Submitting task: chg_frag_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:37:23: Submitting task: chg_mole_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:37:23: Submitting task: chg_mole_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:37:23: Submitting task: chg_mole_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:37:24: Submitting task: chg_mole_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:37:24: Submitting task: chg_mole_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:37:25: Submitting task: chg_mole_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:37:25: Submitting task: chg_mole_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:37:25: Submitting task: chg_mole_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:37:26: Submitting task: chg_mole_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086876 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: DALKKQZTVMLVDE-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086877 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086878 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: DZAVNSDHPJBMQG-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086879 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086880 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: QWXKBTBMVIBWPV-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086885 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086882 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: SAUCUXJYCROSSC-UHFFFAOYSA-O, Parent Molecules: [], SLURM ID: 5086887 -12-10-2022 10:37:26: COMPLETED: ConformationEsp - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086888 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: COBYLGKSTSIKLJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086889 -12-10-2022 10:37:26: RUNNING: ConformationEsp - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086894 -12-10-2022 10:37:26: COMPLETED: ChargeFitting - Fragment: DOHIURUDQLXXDT-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086891 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Fragment: XTGVJZYWWMZTBJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086893 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Fragment: RBGXXGMNBFTAKL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086895 -12-10-2022 10:37:26: RUNNING: ConformationEsp - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086896 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Fragment: QWPIOCUTERMEOV-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086897 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Fragment: XWDNKEHWOTTWBY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086899 -12-10-2022 10:37:26: RUNNING: ConformationEsp - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086898 -12-10-2022 10:37:26: RUNNING: ChargeFitting - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086900 -12-10-2022 10:37:26: Submitting task: chg_mole_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:37:26: Submitting task: chg_mole_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:37:27: Submitting task: chg_mole_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:37:27: Submitting task: chg_mole_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:37:27: Submitting task: chg_mole_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:37:28: Submitting task: chg_mole_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:37:28: Submitting task: chg_mole_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:37:29: Submitting task: chg_mole_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086884 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086886 -12-10-2022 10:37:31: COMPLETED: ChargeFitting - Fragment: XTGVJZYWWMZTBJ-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086893 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086890 -12-10-2022 10:37:31: COMPLETED: ChargeFitting - Fragment: RBGXXGMNBFTAKL-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086895 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086892 -12-10-2022 10:37:31: COMPLETED: ChargeFitting - Fragment: QWPIOCUTERMEOV-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086897 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086894 -12-10-2022 10:37:31: COMPLETED: ChargeFitting - Fragment: XWDNKEHWOTTWBY-UHFFFAOYSA-N, Parent Molecules: [], SLURM ID: 5086899 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086896 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086901 -12-10-2022 10:37:31: COMPLETED: ConformationEsp - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086898 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086902 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086903 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086904 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086905 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086906 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086907 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086908 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086909 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086910 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086911 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086912 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086913 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086914 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086915 -12-10-2022 10:37:31: RUNNING: ChargeFitting - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086916 -12-10-2022 10:37:34: Submitting task: chg_mole_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:37:34: Submitting task: chg_mole_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:37:35: Submitting task: chg_mole_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:37:35: Submitting task: chg_mole_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:37:35: Submitting task: chg_mole_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:37:36: Submitting task: chg_mole_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:37:36: COMPLETED: ChargeFitting - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086901 -12-10-2022 10:37:36: Submitting task: chg_mole_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:37:36: COMPLETED: ChargeFitting - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086904 -12-10-2022 10:37:36: COMPLETED: ChargeFitting - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086907 -12-10-2022 10:37:36: COMPLETED: ChargeFitting - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086912 -12-10-2022 10:37:36: RUNNING: ChargeFitting - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086920 -12-10-2022 10:37:36: RUNNING: ChargeFitting - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086921 -12-10-2022 10:37:36: RUNNING: ChargeFitting - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086922 -12-10-2022 10:37:36: RUNNING: ChargeFitting - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086923 -12-10-2022 10:37:41: Submitting task: bfe_input_TYQGWYQOYDYYSB-UHFFFAOYSA-N_039bebc4ead038c5d343b444289dbc35 -12-10-2022 10:37:41: Submitting task: bfe_input_BQDBPVWRXKKLEM-UHFFFAOYSA-N_a18ddcee0e2c2f4f0f19a04ba97a60a3 -12-10-2022 10:37:41: COMPLETED: ChargeFitting - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086913 -12-10-2022 10:37:41: COMPLETED: ChargeFitting - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086914 -12-10-2022 10:37:41: COMPLETED: ChargeFitting - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086915 -12-10-2022 10:37:41: COMPLETED: ChargeFitting - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086916 -12-10-2022 10:37:41: RUNNING: ChargeFitting - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086925 -12-10-2022 10:37:41: RUNNING: ChargeFitting - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086926 -12-10-2022 10:37:41: RUNNING: ChargeFitting - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086927 -12-10-2022 10:37:41: Submitting task: bfe_input_HNZNLHMWBMCDNP-UHFFFAOYSA-N_32403601a8d662c5d3c2340bb78cb524 -12-10-2022 10:37:42: Submitting task: bfe_input_RSNJJEZRTWAPRV-UHFFFAOYSA-N_342fbe8f96cd7dbc53a4b1ac0bed46aa -12-10-2022 10:37:42: Submitting task: bfe_input_OHNLONIUYBNNFP-UHFFFAOYSA-N_13faa4049a5e2a1a2be9c3f2bb322216 -12-10-2022 10:37:42: Submitting task: bfe_input_COBYLGKSTSIKLJ-UHFFFAOYSA-N_86c0362d632aa6b61993d5f0e4df5eed -12-10-2022 10:37:43: Submitting task: bfe_input_DOHIURUDQLXXDT-UHFFFAOYSA-N_90599cf0686102dae52e00dd790e8175 -12-10-2022 10:37:43: Submitting task: bfe_input_QWPIOCUTERMEOV-UHFFFAOYSA-N_549b6a6108958b1194d25debd5dca17f -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086928 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086929 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086930 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086931 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086932 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086933 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086934 -12-10-2022 10:37:45: RUNNING: BFEInput - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086935 -12-10-2022 10:37:46: COMPLETED: ChargeFitting - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086900 -12-10-2022 10:37:46: COMPLETED: ChargeFitting - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086902 -12-10-2022 10:37:46: COMPLETED: ChargeFitting - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086903 -12-10-2022 10:37:46: COMPLETED: ChargeFitting - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086922 -12-10-2022 10:37:49: Submitting task: bfe_input_PPCTYYSLBWDGHQ-UHFFFAOYSA-O_6f3966193fd36568765ede5ccb8f5305 -12-10-2022 10:37:49: Submitting task: bfe_input_AHYMHWXQRWRBKT-UHFFFAOYSA-O_884be03d149d67abfe5e5e6acea421a2 -12-10-2022 10:37:49: Submitting task: bfe_input_XSINRHAIBWWSLP-UHFFFAOYSA-O_05691a5d87c0e404008e4020ee1e775d -12-10-2022 10:37:50: Submitting task: bfe_input_DALKKQZTVMLVDE-UHFFFAOYSA-N_0297eaa1e77d00db7fb73a54afabf4ee -12-10-2022 10:37:50: COMPLETED: BFEInput - Molecule: CHEMBL3402751-2100, TYQGWYQOYDYYSB-UHFFFAOYSA-N, SLURM ID: 5086928 -12-10-2022 10:37:50: COMPLETED: BFEInput - Molecule: CHEMBL3402748-5300, BQDBPVWRXKKLEM-UHFFFAOYSA-N, SLURM ID: 5086929 -12-10-2022 10:37:50: COMPLETED: BFEInput - Molecule: CHEMBL3402749-500, HNZNLHMWBMCDNP-UHFFFAOYSA-N, SLURM ID: 5086930 -12-10-2022 10:37:50: COMPLETED: BFEInput - Molecule: CHEMBL3402753-200, DOHIURUDQLXXDT-UHFFFAOYSA-N, SLURM ID: 5086934 -12-10-2022 10:37:50: RUNNING: BFEInput - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086936 -12-10-2022 10:37:50: RUNNING: BFEInput - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086937 -12-10-2022 10:37:50: RUNNING: BFEInput - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086938 -12-10-2022 10:37:50: RUNNING: BFEInput - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086939 -12-10-2022 10:37:51: COMPLETED: ChargeFitting - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086905 -12-10-2022 10:37:51: COMPLETED: ChargeFitting - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086909 -12-10-2022 10:37:51: COMPLETED: ChargeFitting - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086910 -12-10-2022 10:37:51: COMPLETED: ChargeFitting - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086911 -12-10-2022 10:37:55: Submitting task: bfe_input_RTKBHBAMZLAVKQ-UHFFFAOYSA-O_07cd0268b1d3e9a553b5553c36739dac -12-10-2022 10:37:55: Submitting task: bfe_input_KCAPWBJRKSKHSZ-UHFFFAOYSA-O_41ad237c4242023636650c1dcc7c40cd -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402752-30000, RSNJJEZRTWAPRV-UHFFFAOYSA-N, SLURM ID: 5086931 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402744-300, OHNLONIUYBNNFP-UHFFFAOYSA-N, SLURM ID: 5086932 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402747-3400, COBYLGKSTSIKLJ-UHFFFAOYSA-N, SLURM ID: 5086933 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402761-1, QWPIOCUTERMEOV-UHFFFAOYSA-N, SLURM ID: 5086935 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402760-1, PPCTYYSLBWDGHQ-UHFFFAOYSA-O, SLURM ID: 5086936 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402762-1, AHYMHWXQRWRBKT-UHFFFAOYSA-O, SLURM ID: 5086937 -12-10-2022 10:37:55: COMPLETED: BFEInput - Molecule: CHEMBL3402763-90, XSINRHAIBWWSLP-UHFFFAOYSA-O, SLURM ID: 5086938 -12-10-2022 10:37:56: Submitting task: bfe_input_QWXKBTBMVIBWPV-UHFFFAOYSA-O_15e92db210d73f6d01e78bfac48422db -12-10-2022 10:37:56: Submitting task: bfe_input_SAUCUXJYCROSSC-UHFFFAOYSA-O_2e1e2d599de75b57ff706974bfdd81c5 -12-10-2022 10:37:56: COMPLETED: ChargeFitting - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086908 -12-10-2022 10:37:56: COMPLETED: ChargeFitting - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086920 -12-10-2022 10:37:56: COMPLETED: ChargeFitting - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086921 -12-10-2022 10:38:00: COMPLETED: BFEInput - Molecule: CHEMBL3402755-4200, DALKKQZTVMLVDE-UHFFFAOYSA-N, SLURM ID: 5086939 -12-10-2022 10:38:00: RUNNING: BFEInput - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086940 -12-10-2022 10:38:00: RUNNING: BFEInput - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086941 -12-10-2022 10:38:00: RUNNING: BFEInput - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086942 -12-10-2022 10:38:00: RUNNING: BFEInput - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086943 -12-10-2022 10:38:01: Submitting task: bfe_input_DNECYDMFUWXITK-UHFFFAOYSA-O_da89903402f775d37894595ba00e7fe1 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086906 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086923 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086925 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086926 -12-10-2022 10:38:01: COMPLETED: ChargeFitting - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086927 -12-10-2022 10:38:02: Submitting task: bfe_input_UTRKTKXZUOHEGE-UHFFFAOYSA-O_62f107bb2f377a83b495df9c5bf0a858 -12-10-2022 10:38:02: Submitting task: bfe_input_YENMFPGGDSCGGT-UHFFFAOYSA-O_fecca93b7f1458809fa71782d0cc88cf -12-10-2022 10:38:02: Submitting task: bfe_input_WVYHFPSGWCCXMO-UHFFFAOYSA-O_65f559069e1a0d127ca070707705940b -12-10-2022 10:38:03: Submitting task: bfe_input_DZAVNSDHPJBMQG-UHFFFAOYSA-O_7518da6587d46c1c4a694121c4099941 -12-10-2022 10:38:03: Submitting task: bfe_input_XTGVJZYWWMZTBJ-UHFFFAOYSA-N_8c2d631583516c48e12e164084d33af0 -12-10-2022 10:38:03: Submitting task: bfe_input_RBGXXGMNBFTAKL-UHFFFAOYSA-N_ff7b750eb6b68d7b9a9b481b23f46567 -12-10-2022 10:38:04: Submitting task: bfe_input_XWDNKEHWOTTWBY-UHFFFAOYSA-N_458947280ad4de657736b0e22db654b0 -12-10-2022 10:38:06: COMPLETED: BFEInput - Molecule: CHEMBL3402759-5.7, RTKBHBAMZLAVKQ-UHFFFAOYSA-O, SLURM ID: 5086940 -12-10-2022 10:38:06: COMPLETED: BFEInput - Molecule: CHEMBL3402764-90, KCAPWBJRKSKHSZ-UHFFFAOYSA-O, SLURM ID: 5086941 -12-10-2022 10:38:06: COMPLETED: BFEInput - Molecule: CHEMBL3402756-2.7, QWXKBTBMVIBWPV-UHFFFAOYSA-O, SLURM ID: 5086942 -12-10-2022 10:38:06: COMPLETED: BFEInput - Molecule: CHEMBL3402765-11-charged-pKa-8.1, SAUCUXJYCROSSC-UHFFFAOYSA-O, SLURM ID: 5086943 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086944 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086945 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086946 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086947 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086948 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086949 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086950 -12-10-2022 10:38:06: RUNNING: BFEInput - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086951 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402757-6.5, DNECYDMFUWXITK-UHFFFAOYSA-O, SLURM ID: 5086944 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402758-10, UTRKTKXZUOHEGE-UHFFFAOYSA-O, SLURM ID: 5086945 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402742-23, YENMFPGGDSCGGT-UHFFFAOYSA-O, SLURM ID: 5086946 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402741-400, WVYHFPSGWCCXMO-UHFFFAOYSA-O, SLURM ID: 5086947 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402743-42, DZAVNSDHPJBMQG-UHFFFAOYSA-O, SLURM ID: 5086948 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402745-200, XTGVJZYWWMZTBJ-UHFFFAOYSA-N, SLURM ID: 5086949 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402750-400, RBGXXGMNBFTAKL-UHFFFAOYSA-N, SLURM ID: 5086950 -12-10-2022 10:38:11: COMPLETED: BFEInput - Molecule: CHEMBL3402754-40, XWDNKEHWOTTWBY-UHFFFAOYSA-N, SLURM ID: 5086951 -12-10-2022 10:38:18: --------------------------------------------------- -All jobs were completed successfully --------------------------------------------------- -The ffengine workflow has finished diff --git a/atm/cmet/002_ffengine/ffengine_config.yaml b/atm/cmet/002_ffengine/ffengine_config.yaml deleted file mode 100644 index ca1a166..0000000 --- a/atm/cmet/002_ffengine/ffengine_config.yaml +++ /dev/null @@ -1,30 +0,0 @@ -common: - debug: false - max_submit_count: 500 - opt_group: 20 - task_log: true -input: - gaff_type: rbfe - input_type: sdf - quick: true - vs_mode: false -slurm_parameter: - Conformation: - cpus-per-task: 2 - exclude: '' - gres: gpu:1 - nodes: 1 - ntasks: 1 - oversubscribe: true - partition: project-gpu - qos: maxjobs - time: '12:00:00' - default: - cpus-per-task: 2 - exclude: '' - nodes: 1 - ntasks: 1 - oversubscribe: true - partition: project-cpu - qos: maxjobs - time: '12:00:00' diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/L1.frcmod deleted file mode 100644 index bebae10..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/L1.frcmod +++ /dev/null @@ -1,545 +0,0 @@ -Force Field parameters of WVYHFPSGWCCXMO-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 15.999 -an 12.011 -ao 15.999 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 14.007 -bc 14.007 -bd 12.011 -bf 12.011 -bg 32.060 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 12.011 -bs 15.999 -bt 12.011 -bu 12.011 -bv 12.011 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 -dr 1.008 -ds 1.008 -dt 1.008 -dv 1.008 -dw 1.008 -dx 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bw 375.900 1.097 -aa-bx 375.900 1.097 -aa-by 375.900 1.097 -ab-ad 222.600 1.511 -ab-bz 386.500 1.091 -ab-cb 386.500 1.091 -ad-ae 222.600 1.511 -ad-ah 222.600 1.511 -ad-dx 482.900 1.030 -ae-af 232.500 1.538 -ae-ci 386.500 1.091 -ae-cj 386.500 1.091 -af-ck 375.900 1.097 -af-cm 375.900 1.097 -af-cn 375.900 1.097 -ah-ai 232.500 1.538 -ah-ct 386.500 1.091 -ah-cw 386.500 1.091 -ai-aj 232.500 1.538 -ai-da 375.900 1.097 -ai-db 375.900 1.097 -aj-ak 284.800 1.432 -aj-dc 375.900 1.097 -aj-dd 375.900 1.097 -ak-an 372.900 1.358 -an-ao 652.600 1.218 -an-ap 356.200 1.379 -ap-aq 315.200 1.412 -ap-de 527.300 1.013 -aq-av 378.600 1.398 -aq-bv 378.600 1.398 -av-aw 378.600 1.398 -av-df 395.700 1.086 -aw-ax 378.600 1.398 -aw-dg 395.700 1.086 -ax-ay 378.600 1.398 -ax-dh 395.700 1.086 -ay-az 250.300 1.516 -ay-bv 378.600 1.398 -az-bb 263.800 1.462 -az-di 375.900 1.097 -az-dj 375.900 1.097 -bb-bc 295.300 1.360 -bb-bh 356.200 1.379 -bc-bd 507.000 1.287 -bd-bf 250.100 1.516 -bd-bk 286.500 1.476 -bf-bg 183.000 1.839 -bf-dk 375.900 1.097 -bf-dl 375.900 1.097 -bg-bh 204.400 1.800 -bh-bj 652.600 1.218 -bk-bl 378.600 1.398 -bk-bu 378.600 1.398 -bl-bm 378.600 1.398 -bl-dm 395.700 1.086 -bm-bn 378.600 1.398 -bm-dn 395.700 1.086 -bn-bo 357.500 1.370 -bn-bq 378.600 1.398 -bo-bp 284.800 1.432 -bp-do 375.900 1.097 -bp-dp 375.900 1.097 -bp-dq 375.900 1.097 -bq-bs 357.500 1.370 -bq-bu 378.600 1.398 -bs-bt 284.800 1.432 -bt-dr 375.900 1.097 -bt-ds 375.900 1.097 -bt-dt 375.900 1.097 -bu-dv 395.700 1.086 -bv-dw 395.700 1.086 - -ANGLE -aa-ab-ad 81.000 114.210 -aa-ab-bz 46.700 110.560 -aa-ab-cb 46.700 110.560 -ab-aa-bw 46.800 109.800 -ab-aa-bx 46.800 109.800 -ab-aa-by 46.800 109.800 -ab-ad-ae 64.500 109.660 -ab-ad-ah 64.500 109.660 -ab-ad-dx 46.200 110.110 -ad-ab-bz 60.100 108.010 -ad-ab-cb 60.100 108.010 -ad-ae-af 81.000 114.210 -ad-ae-ci 60.100 108.010 -ad-ae-cj 60.100 108.010 -ad-ah-ai 81.000 114.210 -ad-ah-ct 60.100 108.010 -ad-ah-cw 60.100 108.010 -ae-ad-ah 64.500 109.660 -ae-ad-dx 46.200 110.110 -ae-af-ck 46.800 109.800 -ae-af-cm 46.800 109.800 -ae-af-cn 46.800 109.800 -af-ae-ci 46.700 110.560 -af-ae-cj 46.700 110.560 -ah-ad-dx 46.200 110.110 -ah-ai-aj 64.900 111.510 -ah-ai-da 46.800 109.800 -ah-ai-db 46.800 109.800 -ai-ah-ct 46.700 110.560 -ai-ah-cw 46.700 110.560 -ai-aj-ak 85.300 107.970 -ai-aj-dc 46.900 109.560 -ai-aj-dd 46.900 109.560 -aj-ai-da 46.800 109.800 -aj-ai-db 46.800 109.800 -aj-ak-an 66.900 115.980 -ak-aj-dc 62.400 109.780 -ak-aj-dd 62.400 109.780 -ak-an-ao 114.800 123.250 -ak-an-ap 115.500 109.220 -an-ap-aq 65.700 123.710 -an-ap-de 48.700 117.550 -ao-an-ap 113.800 123.050 -ap-aq-av 85.600 120.190 -ap-aq-bv 85.600 120.190 -aq-ap-de 48.000 116.000 -aq-av-aw 68.800 120.020 -aq-av-df 48.700 119.880 -aq-bv-ay 68.800 120.020 -aq-bv-dw 48.700 119.880 -av-aq-bv 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-dg 48.700 119.880 -aw-av-df 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-dh 48.700 119.880 -ax-aw-dg 48.700 119.880 -ax-ay-az 65.600 120.770 -ax-ay-bv 68.800 120.020 -ay-ax-dh 48.700 119.880 -ay-az-bb 83.500 112.380 -ay-az-di 47.500 109.560 -ay-az-dj 47.500 109.560 -ay-bv-dw 48.700 119.880 -az-ay-bv 65.600 120.770 -az-bb-bc 81.800 121.710 -az-bb-bh 65.300 120.690 -bb-az-di 61.500 108.880 -bb-az-dj 61.500 108.880 -bb-bc-bd 88.700 117.980 -bb-bh-bg 82.500 110.290 -bb-bh-bj 113.800 123.050 -bc-bb-bh 85.200 119.910 -bc-bd-bf 83.800 122.730 -bc-bd-bk 86.100 120.720 -bd-bf-bg 63.300 110.720 -bd-bf-dk 47.500 109.540 -bd-bf-dl 47.500 109.540 -bd-bk-bl 66.600 120.820 -bd-bk-bu 66.600 120.820 -bf-bd-bk 64.500 119.240 -bf-bg-bh 71.800 99.160 -bg-bf-dk 42.500 108.760 -bg-bf-dl 42.500 108.760 -bg-bh-bj 79.000 123.320 -bk-bl-bm 68.800 120.020 -bk-bl-dm 48.700 119.880 -bk-bu-bq 68.800 120.020 -bk-bu-dv 48.700 119.880 -bl-bk-bu 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dn 48.700 119.880 -bm-bl-dm 48.700 119.880 -bm-bn-bo 87.300 119.200 -bm-bn-bq 68.800 120.020 -bn-bm-dn 48.700 119.880 -bn-bo-bp 66.100 117.960 -bn-bq-bs 87.300 119.200 -bn-bq-bu 68.800 120.020 -bo-bn-bq 87.300 119.200 -bo-bp-do 62.400 109.780 -bo-bp-dp 62.400 109.780 -bo-bp-dq 62.400 109.780 -bq-bs-bt 66.100 117.960 -bq-bu-dv 48.700 119.880 -bs-bq-bu 87.300 119.200 -bs-bt-dr 62.400 109.780 -bs-bt-ds 62.400 109.780 -bs-bt-dt 62.400 109.780 -bw-aa-bx 39.000 107.580 -bw-aa-by 39.000 107.580 -bx-aa-by 39.000 107.580 -bz-ab-cb 38.800 109.750 -ci-ae-cj 38.800 109.750 -ck-af-cm 39.000 107.580 -ck-af-cn 39.000 107.580 -cm-af-cn 39.000 107.580 -ct-ah-cw 38.800 109.750 -da-ai-db 39.000 107.580 -dc-aj-dd 38.800 108.460 -di-az-dj 38.800 108.460 -dk-bf-dl 38.800 108.460 -do-bp-dp 38.800 108.460 -do-bp-dq 38.800 108.460 -dp-bp-dq 38.800 108.460 -dr-bt-ds 38.800 108.460 -dr-bt-dt 38.800 108.460 -ds-bt-dt 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-dx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-aj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-dx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-ad-dx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ap 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-da 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-de 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bv-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bv-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bv-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bv-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bg-bf 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bu 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bu-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bl 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bu 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dk 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dl 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dk 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dk 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dl 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dl 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bq-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dr 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-ds 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bq-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bu 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bk-bl-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-ap-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ay-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ay-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ay-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ab-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ab-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ah-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ah-ai-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ah-ai-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-ah-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-ah-ai-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-ah-ai-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-ai-aj-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-ai-aj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-ai-aj-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-ai-aj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-av-aw-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-aw-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dm-bl-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ak-ao-an-ap 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-df 1.100000 180.000 2.0 -av-ax-aw-dg 1.100000 180.000 2.0 -aw-ay-ax-dh 1.100000 180.000 2.0 -ax-az-ay-bv 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bb-bg-bh-bj 1.100000 180.000 2.0 -bd-bl-bk-bu 1.100000 180.000 2.0 -bk-bm-bl-dm 1.100000 180.000 2.0 -bl-bn-bm-dn 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bs-bq-bu 1.100000 180.000 2.0 -bk-bq-bu-dv 1.100000 180.000 2.0 -aq-ay-bv-dw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.45280 2.54530 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.77130 0.07260 -an 1.86059 0.09880 -ao 1.71069 0.14630 -ap 1.83522 0.11740 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.90689 0.10780 -bb 1.78522 0.16360 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.90689 0.10780 -bg 1.98249 0.28240 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.86059 0.09880 -bs 1.77130 0.07260 -bt 1.90689 0.10780 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.45931 0.02080 -bx 1.45931 0.02080 -by 1.45931 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.05932 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.05932 0.02080 -cw 1.05932 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.62100 0.01000 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 -dr 1.35930 0.02080 -ds 1.35930 0.02080 -dt 1.35930 0.02080 -dv 1.47351 0.01610 -dw 1.47351 0.01610 -dx 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/L1.mol2 deleted file mode 100644 index 10703f5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/L1.mol2 +++ /dev/null @@ -1,153 +0,0 @@ -@MOLECULE -L1 -71 73 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.393 31.060 48.195 aa 1 L1 -0.291631 - 2 C2 24.532 32.435 47.518 ab 1 L1 0.249289 - 3 N1 25.847 33.126 47.968 ad 1 L1 -0.505709 - 4 C3 26.561 33.797 46.764 ae 1 L1 0.249289 - 5 C4 27.965 34.306 47.132 af 1 L1 -0.291631 - 6 C5 25.706 34.080 49.180 ah 1 L1 0.179837 - 7 C6 24.992 33.438 50.376 ai 1 L1 -0.074066 - 8 C7 25.066 34.343 51.609 aj 1 L1 0.205551 - 9 O1 24.117 33.903 52.572 ak 1 L1 -0.481549 - 10 C8 24.386 33.925 53.886 an 1 L1 0.848866 - 11 O2 25.447 34.325 54.376 ao 1 L1 -0.627865 - 12 N2 23.271 33.438 54.553 ap 1 L1 -0.500330 - 13 C9 23.106 33.125 55.911 aq 1 L1 0.208304 - 14 C10 24.148 33.126 56.853 av 1 L1 -0.209900 - 15 C11 23.905 32.738 58.170 aw 1 L1 -0.132770 - 16 C12 22.622 32.350 58.559 ax 1 L1 -0.200619 - 17 C13 21.576 32.341 57.635 ay 1 L1 0.093859 - 18 C14 20.165 31.934 58.066 az 1 L1 0.033294 - 19 N3 19.855 30.522 57.769 bb 1 L1 -0.100700 - 20 N4 19.551 30.257 56.465 bc 1 L1 -0.439406 - 21 C15 19.259 29.110 55.974 bd 1 L1 0.168575 - 22 C16 19.156 27.822 56.812 bf 1 L1 -0.033150 - 23 S1 20.107 27.803 58.376 bg 1 L1 -0.217857 - 24 C17 20.203 29.587 58.762 bh 1 L1 0.679714 - 25 O3 20.646 29.884 59.876 bj 1 L1 -0.575959 - 26 C18 18.991 28.983 54.523 bk 1 L1 0.115095 - 27 C19 19.633 29.825 53.606 bl 1 L1 -0.197200 - 28 C20 19.401 29.703 52.239 bm 1 L1 -0.220174 - 29 C21 18.516 28.730 51.748 bn 1 L1 0.207999 - 30 O4 18.245 28.562 50.400 bo 1 L1 -0.334294 - 31 C22 19.105 29.156 49.437 bp 1 L1 0.059972 - 32 C23 17.861 27.880 52.651 bq 1 L1 0.205170 - 33 O5 16.997 26.940 52.119 bs 1 L1 -0.341256 - 34 C24 16.463 25.923 52.961 bt 1 L1 0.062071 - 35 C25 18.108 28.014 54.030 bu 1 L1 -0.278685 - 36 C26 21.826 32.727 56.313 bv 1 L1 -0.272623 - 37 H1 23.573 30.498 47.750 bw 1 L1 0.113409 - 38 H2 24.180 31.134 49.260 bx 1 L1 0.113409 - 39 H3 25.303 30.460 48.082 by 1 L1 0.113409 - 40 H4 24.587 32.296 46.435 bz 1 L1 0.042920 - 41 H5 23.706 33.125 47.722 cb 1 L1 0.042920 - 42 H6 26.637 33.023 45.999 ci 1 L1 0.042920 - 43 H7 25.902 34.593 46.411 cj 1 L1 0.042920 - 44 H8 28.505 34.609 46.237 ck 1 L1 0.113409 - 45 H9 28.553 33.527 47.620 cm 1 L1 0.113409 - 46 H10 27.929 35.172 47.791 cn 1 L1 0.113409 - 47 H11 26.729 34.327 49.469 ct 1 L1 0.063852 - 48 H12 25.200 34.980 48.821 cw 1 L1 0.063852 - 49 H13 23.944 33.260 50.131 da 1 L1 0.049210 - 50 H14 25.442 32.474 50.617 db 1 L1 0.049210 - 51 H15 26.088 34.336 51.994 dc 1 L1 0.057922 - 52 H16 24.832 35.372 51.338 dd 1 L1 0.057922 - 53 H17 22.468 33.271 53.967 de 1 L1 0.322834 - 54 H18 25.154 33.407 56.588 df 1 L1 0.145078 - 55 H19 24.711 32.747 58.887 dg 1 L1 0.157355 - 56 H20 22.445 32.046 59.578 dh 1 L1 0.171033 - 57 H21 20.005 32.181 59.120 di 1 L1 0.081736 - 58 H22 19.440 32.565 57.548 dj 1 L1 0.081736 - 59 H23 19.536 26.975 56.239 dk 1 L1 0.106517 - 60 H24 18.112 27.621 57.058 dl 1 L1 0.106517 - 61 H25 20.323 30.583 53.947 dm 1 L1 0.169154 - 62 H26 19.914 30.379 51.573 dn 1 L1 0.163060 - 63 H27 18.812 28.823 48.442 do 1 L1 0.062871 - 64 H28 20.145 28.859 49.590 dp 1 L1 0.062871 - 65 H29 19.032 30.245 49.452 dq 1 L1 0.062871 - 66 H30 15.802 26.340 53.721 dr 1 L1 0.060505 - 67 H31 17.262 25.357 53.443 ds 1 L1 0.060505 - 68 H32 15.875 25.229 52.360 dt 1 L1 0.060505 - 69 H33 17.603 27.357 54.721 dv 1 L1 0.155393 - 70 H34 21.016 32.707 55.599 dw 1 L1 0.183168 - 71 H35 26.463 32.374 48.275 dx 1 L1 0.352674 -@BOND - 1 1 2 1 - 2 1 37 1 - 3 1 38 1 - 4 1 39 1 - 5 2 3 1 - 6 2 40 1 - 7 2 41 1 - 8 3 4 1 - 9 3 6 1 - 10 3 71 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 44 1 - 15 5 45 1 - 16 5 46 1 - 17 6 7 1 - 18 6 47 1 - 19 6 48 1 - 20 7 8 1 - 21 7 49 1 - 22 7 50 1 - 23 8 9 1 - 24 8 51 1 - 25 8 52 1 - 26 9 10 1 - 27 10 11 2 - 28 10 12 1 - 29 12 13 1 - 30 12 53 1 - 31 13 14 2 - 32 13 36 1 - 33 14 15 1 - 34 14 54 1 - 35 15 16 2 - 36 15 55 1 - 37 16 17 1 - 38 16 56 1 - 39 17 18 1 - 40 17 36 2 - 41 18 19 1 - 42 18 57 1 - 43 18 58 1 - 44 19 20 1 - 45 19 24 1 - 46 20 21 2 - 47 21 22 1 - 48 21 26 1 - 49 22 23 1 - 50 22 59 1 - 51 22 60 1 - 52 23 24 1 - 53 24 25 2 - 54 26 27 2 - 55 26 35 1 - 56 27 28 1 - 57 27 61 1 - 58 28 29 2 - 59 28 62 1 - 60 29 30 1 - 61 29 32 1 - 62 30 31 1 - 63 31 63 1 - 64 31 64 1 - 65 31 65 1 - 66 32 33 1 - 67 32 35 2 - 68 33 34 1 - 69 34 66 1 - 70 34 67 1 - 71 34 68 1 - 72 35 69 1 - 73 36 70 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/leaprc_header deleted file mode 100644 index 9622538..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/leaprc_header +++ /dev/null @@ -1,74 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "N" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "C" "sp3" } - { "aj" "C" "sp3" } - { "ak" "O" "sp3" } - { "an" "C" "sp2" } - { "ao" "O" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp3" } - { "bb" "N" "sp3" } - { "bc" "N" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp3" } - { "bg" "S" "sp3" } - { "bh" "C" "sp2" } - { "bj" "O" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "O" "sp3" } - { "bp" "C" "sp3" } - { "bq" "C" "sp2" } - { "bs" "O" "sp3" } - { "bt" "C" "sp3" } - { "bu" "C" "sp2" } - { "bv" "C" "sp2" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } - { "dp" "H" "sp3" } - { "dq" "H" "sp3" } - { "dr" "H" "sp3" } - { "ds" "H" "sp3" } - { "dt" "H" "sp3" } - { "dv" "H" "sp3" } - { "dw" "H" "sp3" } - { "dx" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/ligand.ac deleted file mode 100644 index d6b5097..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/ligand.ac +++ /dev/null @@ -1,146 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H35 C26 N4 O5 S1 -ATOM 1 C1 MOL 1 24.393 31.060 48.195 0.000000 c3 -ATOM 2 C2 MOL 1 24.532 32.435 47.518 0.000000 c3 -ATOM 3 N1 MOL 1 25.847 33.126 47.968 0.000000 nx -ATOM 4 C3 MOL 1 26.561 33.797 46.764 0.000000 c3 -ATOM 5 C4 MOL 1 27.965 34.306 47.132 0.000000 c3 -ATOM 6 C5 MOL 1 25.706 34.080 49.180 0.000000 c3 -ATOM 7 C6 MOL 1 24.992 33.438 50.376 0.000000 c3 -ATOM 8 C7 MOL 1 25.066 34.343 51.609 0.000000 c3 -ATOM 9 O1 MOL 1 24.117 33.903 52.572 0.000000 os -ATOM 10 C8 MOL 1 24.386 33.925 53.886 0.000000 c -ATOM 11 O2 MOL 1 25.447 34.325 54.376 0.000000 o -ATOM 12 N2 MOL 1 23.271 33.438 54.553 0.000000 ns -ATOM 13 C9 MOL 1 23.106 33.125 55.911 0.000000 ca -ATOM 14 C10 MOL 1 24.148 33.126 56.853 0.000000 ca -ATOM 15 C11 MOL 1 23.905 32.738 58.170 0.000000 ca -ATOM 16 C12 MOL 1 22.622 32.350 58.559 0.000000 ca -ATOM 17 C13 MOL 1 21.576 32.341 57.635 0.000000 ca -ATOM 18 C14 MOL 1 20.165 31.934 58.066 0.000000 c3 -ATOM 19 N3 MOL 1 19.855 30.522 57.769 0.000000 n -ATOM 20 N4 MOL 1 19.551 30.257 56.465 0.000000 n2 -ATOM 21 C15 MOL 1 19.259 29.110 55.974 0.000000 ce -ATOM 22 C16 MOL 1 19.156 27.822 56.812 0.000000 c3 -ATOM 23 S1 MOL 1 20.107 27.803 58.376 0.000000 ss -ATOM 24 C17 MOL 1 20.203 29.587 58.762 0.000000 c -ATOM 25 O3 MOL 1 20.646 29.884 59.876 0.000000 o -ATOM 26 C18 MOL 1 18.991 28.983 54.523 0.000000 ca -ATOM 27 C19 MOL 1 19.633 29.825 53.606 0.000000 ca -ATOM 28 C20 MOL 1 19.401 29.703 52.239 0.000000 ca -ATOM 29 C21 MOL 1 18.516 28.730 51.748 0.000000 ca -ATOM 30 O4 MOL 1 18.245 28.562 50.400 0.000000 os -ATOM 31 C22 MOL 1 19.105 29.156 49.437 0.000000 c3 -ATOM 32 C23 MOL 1 17.861 27.880 52.651 0.000000 ca -ATOM 33 O5 MOL 1 16.997 26.940 52.119 0.000000 os -ATOM 34 C24 MOL 1 16.463 25.923 52.961 0.000000 c3 -ATOM 35 C25 MOL 1 18.108 28.014 54.030 0.000000 ca -ATOM 36 C26 MOL 1 21.826 32.727 56.313 0.000000 ca -ATOM 37 H1 MOL 1 23.573 30.498 47.750 0.000000 hc -ATOM 38 H2 MOL 1 24.180 31.134 49.260 0.000000 hc -ATOM 39 H3 MOL 1 25.303 30.460 48.082 0.000000 hc -ATOM 40 H4 MOL 1 24.587 32.296 46.435 0.000000 hx -ATOM 41 H5 MOL 1 23.706 33.125 47.722 0.000000 hx -ATOM 42 H6 MOL 1 26.637 33.023 45.999 0.000000 hx -ATOM 43 H7 MOL 1 25.902 34.593 46.411 0.000000 hx -ATOM 44 H8 MOL 1 28.505 34.609 46.237 0.000000 hc -ATOM 45 H9 MOL 1 28.553 33.527 47.620 0.000000 hc -ATOM 46 H10 MOL 1 27.929 35.172 47.791 0.000000 hc -ATOM 47 H11 MOL 1 26.729 34.327 49.469 0.000000 hx -ATOM 48 H12 MOL 1 25.200 34.980 48.821 0.000000 hx -ATOM 49 H13 MOL 1 23.944 33.260 50.131 0.000000 hc -ATOM 50 H14 MOL 1 25.442 32.474 50.617 0.000000 hc -ATOM 51 H15 MOL 1 26.088 34.336 51.994 0.000000 h1 -ATOM 52 H16 MOL 1 24.832 35.372 51.338 0.000000 h1 -ATOM 53 H17 MOL 1 22.468 33.271 53.967 0.000000 hn -ATOM 54 H18 MOL 1 25.154 33.407 56.588 0.000000 ha -ATOM 55 H19 MOL 1 24.711 32.747 58.887 0.000000 ha -ATOM 56 H20 MOL 1 22.445 32.046 59.578 0.000000 ha -ATOM 57 H21 MOL 1 20.005 32.181 59.120 0.000000 h1 -ATOM 58 H22 MOL 1 19.440 32.565 57.548 0.000000 h1 -ATOM 59 H23 MOL 1 19.536 26.975 56.239 0.000000 h1 -ATOM 60 H24 MOL 1 18.112 27.621 57.058 0.000000 h1 -ATOM 61 H25 MOL 1 20.323 30.583 53.947 0.000000 ha -ATOM 62 H26 MOL 1 19.914 30.379 51.573 0.000000 ha -ATOM 63 H27 MOL 1 18.812 28.823 48.442 0.000000 h1 -ATOM 64 H28 MOL 1 20.145 28.859 49.590 0.000000 h1 -ATOM 65 H29 MOL 1 19.032 30.245 49.452 0.000000 h1 -ATOM 66 H30 MOL 1 15.802 26.340 53.721 0.000000 h1 -ATOM 67 H31 MOL 1 17.262 25.357 53.443 0.000000 h1 -ATOM 68 H32 MOL 1 15.875 25.229 52.360 0.000000 h1 -ATOM 69 H33 MOL 1 17.603 27.357 54.721 0.000000 ha -ATOM 70 H34 MOL 1 21.016 32.707 55.599 0.000000 ha -ATOM 71 H35 MOL 1 26.463 32.374 48.275 0.000000 hn -BOND 1 1 2 1 C1 C2 -BOND 2 1 37 1 C1 H1 -BOND 3 1 38 1 C1 H2 -BOND 4 1 39 1 C1 H3 -BOND 5 2 3 1 C2 N1 -BOND 6 2 40 1 C2 H4 -BOND 7 2 41 1 C2 H5 -BOND 8 3 4 1 N1 C3 -BOND 9 3 6 1 N1 C5 -BOND 10 3 71 1 N1 H35 -BOND 11 4 5 1 C3 C4 -BOND 12 4 42 1 C3 H6 -BOND 13 4 43 1 C3 H7 -BOND 14 5 44 1 C4 H8 -BOND 15 5 45 1 C4 H9 -BOND 16 5 46 1 C4 H10 -BOND 17 6 7 1 C5 C6 -BOND 18 6 47 1 C5 H11 -BOND 19 6 48 1 C5 H12 -BOND 20 7 8 1 C6 C7 -BOND 21 7 49 1 C6 H13 -BOND 22 7 50 1 C6 H14 -BOND 23 8 9 1 C7 O1 -BOND 24 8 51 1 C7 H15 -BOND 25 8 52 1 C7 H16 -BOND 26 9 10 1 O1 C8 -BOND 27 10 11 2 C8 O2 -BOND 28 10 12 1 C8 N2 -BOND 29 12 13 1 N2 C9 -BOND 30 12 53 1 N2 H17 -BOND 31 13 14 7 C9 C10 -BOND 32 13 36 8 C9 C26 -BOND 33 14 15 8 C10 C11 -BOND 34 14 54 1 C10 H18 -BOND 35 15 16 7 C11 C12 -BOND 36 15 55 1 C11 H19 -BOND 37 16 17 8 C12 C13 -BOND 38 16 56 1 C12 H20 -BOND 39 17 18 1 C13 C14 -BOND 40 17 36 7 C13 C26 -BOND 41 18 19 1 C14 N3 -BOND 42 18 57 1 C14 H21 -BOND 43 18 58 1 C14 H22 -BOND 44 19 20 1 N3 N4 -BOND 45 19 24 1 N3 C17 -BOND 46 20 21 2 N4 C15 -BOND 47 21 22 1 C15 C16 -BOND 48 21 26 1 C15 C18 -BOND 49 22 23 1 C16 S1 -BOND 50 22 59 1 C16 H23 -BOND 51 22 60 1 C16 H24 -BOND 52 23 24 1 S1 C17 -BOND 53 24 25 2 C17 O3 -BOND 54 26 27 7 C18 C19 -BOND 55 26 35 8 C18 C25 -BOND 56 27 28 8 C19 C20 -BOND 57 27 61 1 C19 H25 -BOND 58 28 29 7 C20 C21 -BOND 59 28 62 1 C20 H26 -BOND 60 29 30 1 C21 O4 -BOND 61 29 32 8 C21 C23 -BOND 62 30 31 1 O4 C22 -BOND 63 31 63 1 C22 H27 -BOND 64 31 64 1 C22 H28 -BOND 65 31 65 1 C22 H29 -BOND 66 32 33 1 C23 O5 -BOND 67 32 35 7 C23 C25 -BOND 68 33 34 1 O5 C24 -BOND 69 34 66 1 C24 H30 -BOND 70 34 67 1 C24 H31 -BOND 71 34 68 1 C24 H32 -BOND 72 35 69 1 C25 H33 -BOND 73 36 70 1 C26 H34 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/ligand.stxff deleted file mode 100644 index 6bf0253..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/ligand.stxff +++ /dev/null @@ -1,170 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype n2 LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype ce LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ss LJ12_6 32.060 3.5324 0.2824 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan - -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c os harmonic 1.358 372.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n n2 harmonic 1.360 295.30 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm ce n2 harmonic 1.287 507.00 gaff nan nan -bondterm c3 ce harmonic 1.516 250.10 gaff nan nan -bondterm ca ce harmonic 1.476 286.50 gaff nan nan -bondterm c3 ss harmonic 1.839 183.00 gaff nan nan -bondterm c ss harmonic 1.800 204.40 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan - -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c os c3 harmonic 115.980 66.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm o c os harmonic 123.250 114.800 gaff nan nan -angleterm ns c os harmonic 109.220 115.500 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n n2 harmonic 121.710 81.800 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm ce n2 n harmonic 117.980 88.700 gaff nan nan -angleterm n c ss harmonic 110.290 82.500 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n n2 harmonic 119.910 85.200 gaff nan nan -angleterm c3 ce n2 harmonic 122.730 83.800 gaff nan nan -angleterm ca ce n2 harmonic 120.720 86.100 gaff nan nan -angleterm ce c3 ss harmonic 110.720 63.300 gaff nan nan -angleterm ce c3 h1 harmonic 109.540 47.500 gaff nan nan -angleterm ca ca ce harmonic 120.820 66.600 gaff nan nan -angleterm c3 ce ca harmonic 119.240 64.500 gaff nan nan -angleterm c ss c3 harmonic 99.160 71.800 gaff nan nan -angleterm h1 c3 ss harmonic 108.760 42.500 gaff nan nan -angleterm o c ss harmonic 123.320 79.000 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os c amber -0.8000 0.0000 0.3830 0.0000 gaff nan nan -dihedralterm o c os c3 amber -1.4000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm ns c os c3 amber 0.0000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n n2 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n n2 ce amber 0.0000 -0.4000 0.0000 0.0000 gaff nan nan -dihedralterm ss c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ce n2 n amber 0.0000 0.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ce n2 n amber 0.0000 0.8000 0.0000 0.0000 gaff nan nan -dihedralterm ss c n n2 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n n2 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ss c3 ce n2 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ce n2 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ce n2 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ce c3 ss c amber 0.0000 0.0000 0.3333 0.0000 gaff nan nan -dihedralterm ca ca ca ce amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ce ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ce c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm n c ss c3 amber 0.0000 3.1000 0.0000 0.0000 gaff nan nan -dihedralterm o c ss c3 amber 0.0000 3.1000 0.0000 0.0000 gaff nan nan -dihedralterm c n n2 ce amber 0.0000 -0.4000 0.0000 0.0000 gaff nan nan -dihedralterm ss c3 ce ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ce ca amber 1.4700 0.0000 -0.3600 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os c amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n n2 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ss c amber 0.0000 0.0000 0.3333 0.0000 gaff nan nan - -improperterm ns o c os amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n n2 amber 1.1 gaff nan nan -improperterm c3 ca ce n2 amber 1.1 gaff nan nan -improperterm n o c ss amber 10.5 gaff nan nan -improperterm ca ca ca ce amber 1.1 gaff nan nan -improperterm ca ca ca os amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum.frcmod deleted file mode 100644 index bebae10..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum.frcmod +++ /dev/null @@ -1,545 +0,0 @@ -Force Field parameters of WVYHFPSGWCCXMO-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 15.999 -an 12.011 -ao 15.999 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 14.007 -bc 14.007 -bd 12.011 -bf 12.011 -bg 32.060 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 12.011 -bs 15.999 -bt 12.011 -bu 12.011 -bv 12.011 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 -dr 1.008 -ds 1.008 -dt 1.008 -dv 1.008 -dw 1.008 -dx 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bw 375.900 1.097 -aa-bx 375.900 1.097 -aa-by 375.900 1.097 -ab-ad 222.600 1.511 -ab-bz 386.500 1.091 -ab-cb 386.500 1.091 -ad-ae 222.600 1.511 -ad-ah 222.600 1.511 -ad-dx 482.900 1.030 -ae-af 232.500 1.538 -ae-ci 386.500 1.091 -ae-cj 386.500 1.091 -af-ck 375.900 1.097 -af-cm 375.900 1.097 -af-cn 375.900 1.097 -ah-ai 232.500 1.538 -ah-ct 386.500 1.091 -ah-cw 386.500 1.091 -ai-aj 232.500 1.538 -ai-da 375.900 1.097 -ai-db 375.900 1.097 -aj-ak 284.800 1.432 -aj-dc 375.900 1.097 -aj-dd 375.900 1.097 -ak-an 372.900 1.358 -an-ao 652.600 1.218 -an-ap 356.200 1.379 -ap-aq 315.200 1.412 -ap-de 527.300 1.013 -aq-av 378.600 1.398 -aq-bv 378.600 1.398 -av-aw 378.600 1.398 -av-df 395.700 1.086 -aw-ax 378.600 1.398 -aw-dg 395.700 1.086 -ax-ay 378.600 1.398 -ax-dh 395.700 1.086 -ay-az 250.300 1.516 -ay-bv 378.600 1.398 -az-bb 263.800 1.462 -az-di 375.900 1.097 -az-dj 375.900 1.097 -bb-bc 295.300 1.360 -bb-bh 356.200 1.379 -bc-bd 507.000 1.287 -bd-bf 250.100 1.516 -bd-bk 286.500 1.476 -bf-bg 183.000 1.839 -bf-dk 375.900 1.097 -bf-dl 375.900 1.097 -bg-bh 204.400 1.800 -bh-bj 652.600 1.218 -bk-bl 378.600 1.398 -bk-bu 378.600 1.398 -bl-bm 378.600 1.398 -bl-dm 395.700 1.086 -bm-bn 378.600 1.398 -bm-dn 395.700 1.086 -bn-bo 357.500 1.370 -bn-bq 378.600 1.398 -bo-bp 284.800 1.432 -bp-do 375.900 1.097 -bp-dp 375.900 1.097 -bp-dq 375.900 1.097 -bq-bs 357.500 1.370 -bq-bu 378.600 1.398 -bs-bt 284.800 1.432 -bt-dr 375.900 1.097 -bt-ds 375.900 1.097 -bt-dt 375.900 1.097 -bu-dv 395.700 1.086 -bv-dw 395.700 1.086 - -ANGLE -aa-ab-ad 81.000 114.210 -aa-ab-bz 46.700 110.560 -aa-ab-cb 46.700 110.560 -ab-aa-bw 46.800 109.800 -ab-aa-bx 46.800 109.800 -ab-aa-by 46.800 109.800 -ab-ad-ae 64.500 109.660 -ab-ad-ah 64.500 109.660 -ab-ad-dx 46.200 110.110 -ad-ab-bz 60.100 108.010 -ad-ab-cb 60.100 108.010 -ad-ae-af 81.000 114.210 -ad-ae-ci 60.100 108.010 -ad-ae-cj 60.100 108.010 -ad-ah-ai 81.000 114.210 -ad-ah-ct 60.100 108.010 -ad-ah-cw 60.100 108.010 -ae-ad-ah 64.500 109.660 -ae-ad-dx 46.200 110.110 -ae-af-ck 46.800 109.800 -ae-af-cm 46.800 109.800 -ae-af-cn 46.800 109.800 -af-ae-ci 46.700 110.560 -af-ae-cj 46.700 110.560 -ah-ad-dx 46.200 110.110 -ah-ai-aj 64.900 111.510 -ah-ai-da 46.800 109.800 -ah-ai-db 46.800 109.800 -ai-ah-ct 46.700 110.560 -ai-ah-cw 46.700 110.560 -ai-aj-ak 85.300 107.970 -ai-aj-dc 46.900 109.560 -ai-aj-dd 46.900 109.560 -aj-ai-da 46.800 109.800 -aj-ai-db 46.800 109.800 -aj-ak-an 66.900 115.980 -ak-aj-dc 62.400 109.780 -ak-aj-dd 62.400 109.780 -ak-an-ao 114.800 123.250 -ak-an-ap 115.500 109.220 -an-ap-aq 65.700 123.710 -an-ap-de 48.700 117.550 -ao-an-ap 113.800 123.050 -ap-aq-av 85.600 120.190 -ap-aq-bv 85.600 120.190 -aq-ap-de 48.000 116.000 -aq-av-aw 68.800 120.020 -aq-av-df 48.700 119.880 -aq-bv-ay 68.800 120.020 -aq-bv-dw 48.700 119.880 -av-aq-bv 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-dg 48.700 119.880 -aw-av-df 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-dh 48.700 119.880 -ax-aw-dg 48.700 119.880 -ax-ay-az 65.600 120.770 -ax-ay-bv 68.800 120.020 -ay-ax-dh 48.700 119.880 -ay-az-bb 83.500 112.380 -ay-az-di 47.500 109.560 -ay-az-dj 47.500 109.560 -ay-bv-dw 48.700 119.880 -az-ay-bv 65.600 120.770 -az-bb-bc 81.800 121.710 -az-bb-bh 65.300 120.690 -bb-az-di 61.500 108.880 -bb-az-dj 61.500 108.880 -bb-bc-bd 88.700 117.980 -bb-bh-bg 82.500 110.290 -bb-bh-bj 113.800 123.050 -bc-bb-bh 85.200 119.910 -bc-bd-bf 83.800 122.730 -bc-bd-bk 86.100 120.720 -bd-bf-bg 63.300 110.720 -bd-bf-dk 47.500 109.540 -bd-bf-dl 47.500 109.540 -bd-bk-bl 66.600 120.820 -bd-bk-bu 66.600 120.820 -bf-bd-bk 64.500 119.240 -bf-bg-bh 71.800 99.160 -bg-bf-dk 42.500 108.760 -bg-bf-dl 42.500 108.760 -bg-bh-bj 79.000 123.320 -bk-bl-bm 68.800 120.020 -bk-bl-dm 48.700 119.880 -bk-bu-bq 68.800 120.020 -bk-bu-dv 48.700 119.880 -bl-bk-bu 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dn 48.700 119.880 -bm-bl-dm 48.700 119.880 -bm-bn-bo 87.300 119.200 -bm-bn-bq 68.800 120.020 -bn-bm-dn 48.700 119.880 -bn-bo-bp 66.100 117.960 -bn-bq-bs 87.300 119.200 -bn-bq-bu 68.800 120.020 -bo-bn-bq 87.300 119.200 -bo-bp-do 62.400 109.780 -bo-bp-dp 62.400 109.780 -bo-bp-dq 62.400 109.780 -bq-bs-bt 66.100 117.960 -bq-bu-dv 48.700 119.880 -bs-bq-bu 87.300 119.200 -bs-bt-dr 62.400 109.780 -bs-bt-ds 62.400 109.780 -bs-bt-dt 62.400 109.780 -bw-aa-bx 39.000 107.580 -bw-aa-by 39.000 107.580 -bx-aa-by 39.000 107.580 -bz-ab-cb 38.800 109.750 -ci-ae-cj 38.800 109.750 -ck-af-cm 39.000 107.580 -ck-af-cn 39.000 107.580 -cm-af-cn 39.000 107.580 -ct-ah-cw 38.800 109.750 -da-ai-db 39.000 107.580 -dc-aj-dd 38.800 108.460 -di-az-dj 38.800 108.460 -dk-bf-dl 38.800 108.460 -do-bp-dp 38.800 108.460 -do-bp-dq 38.800 108.460 -dp-bp-dq 38.800 108.460 -dr-bt-ds 38.800 108.460 -dr-bt-dt 38.800 108.460 -ds-bt-dt 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-dx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-aj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-dx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-ad-dx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ap 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-da 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-de 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bv-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bv-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bv-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bv-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bg-bf 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bu 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bu-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bl 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bu 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dk 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dl 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dk 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dk 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dl 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dl 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bq-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dr 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-ds 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bq-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bu 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bk-bl-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-ap-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ay-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ay-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ay-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ab-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ab-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ah-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ah-ai-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ah-ai-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-ah-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-ah-ai-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-ah-ai-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-ai-aj-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-ai-aj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-ai-aj-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-ai-aj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-av-aw-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-aw-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dm-bl-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ak-ao-an-ap 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-df 1.100000 180.000 2.0 -av-ax-aw-dg 1.100000 180.000 2.0 -aw-ay-ax-dh 1.100000 180.000 2.0 -ax-az-ay-bv 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bb-bg-bh-bj 1.100000 180.000 2.0 -bd-bl-bk-bu 1.100000 180.000 2.0 -bk-bm-bl-dm 1.100000 180.000 2.0 -bl-bn-bm-dn 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bs-bq-bu 1.100000 180.000 2.0 -bk-bq-bu-dv 1.100000 180.000 2.0 -aq-ay-bv-dw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.45280 2.54530 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.77130 0.07260 -an 1.86059 0.09880 -ao 1.71069 0.14630 -ap 1.83522 0.11740 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.90689 0.10780 -bb 1.78522 0.16360 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.90689 0.10780 -bg 1.98249 0.28240 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.86059 0.09880 -bs 1.77130 0.07260 -bt 1.90689 0.10780 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.45931 0.02080 -bx 1.45931 0.02080 -by 1.45931 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.05932 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.05932 0.02080 -cw 1.05932 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.62100 0.01000 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 -dr 1.35930 0.02080 -ds 1.35930 0.02080 -dt 1.35930 0.02080 -dv 1.47351 0.01610 -dw 1.47351 0.01610 -dx 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum.mol2 deleted file mode 100644 index b5e6118..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum.mol2 +++ /dev/null @@ -1,153 +0,0 @@ -@MOLECULE -LIG -71 73 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.393 31.060 48.195 aa 1 LIG -0.291631 - 2 C2 24.532 32.435 47.518 ab 1 LIG 0.249289 - 3 N1 25.847 33.126 47.968 ad 1 LIG -0.505709 - 4 C3 26.561 33.797 46.764 ae 1 LIG 0.249289 - 5 C4 27.965 34.306 47.132 af 1 LIG -0.291631 - 6 C5 25.706 34.080 49.180 ah 1 LIG 0.179837 - 7 C6 24.992 33.438 50.376 ai 1 LIG -0.074066 - 8 C7 25.066 34.343 51.609 aj 1 LIG 0.205551 - 9 O1 24.117 33.903 52.572 ak 1 LIG -0.481549 - 10 C8 24.386 33.925 53.886 an 1 LIG 0.848866 - 11 O2 25.447 34.325 54.376 ao 1 LIG -0.627865 - 12 N2 23.271 33.438 54.553 ap 1 LIG -0.500330 - 13 C9 23.106 33.125 55.911 aq 1 LIG 0.208304 - 14 C10 24.148 33.126 56.853 av 1 LIG -0.209900 - 15 C11 23.905 32.738 58.170 aw 1 LIG -0.132770 - 16 C12 22.622 32.350 58.559 ax 1 LIG -0.200619 - 17 C13 21.576 32.341 57.635 ay 1 LIG 0.093859 - 18 C14 20.165 31.934 58.066 az 1 LIG 0.033294 - 19 N3 19.855 30.522 57.769 bb 1 LIG -0.100700 - 20 N4 19.551 30.257 56.465 bc 1 LIG -0.439406 - 21 C15 19.259 29.110 55.974 bd 1 LIG 0.168575 - 22 C16 19.156 27.822 56.812 bf 1 LIG -0.033150 - 23 S1 20.107 27.803 58.376 bg 1 LIG -0.217857 - 24 C17 20.203 29.587 58.762 bh 1 LIG 0.679714 - 25 O3 20.646 29.884 59.876 bj 1 LIG -0.575959 - 26 C18 18.991 28.983 54.523 bk 1 LIG 0.115095 - 27 C19 19.633 29.825 53.606 bl 1 LIG -0.197200 - 28 C20 19.401 29.703 52.239 bm 1 LIG -0.220174 - 29 C21 18.516 28.730 51.748 bn 1 LIG 0.207999 - 30 O4 18.245 28.562 50.400 bo 1 LIG -0.334294 - 31 C22 19.105 29.156 49.437 bp 1 LIG 0.059972 - 32 C23 17.861 27.880 52.651 bq 1 LIG 0.205170 - 33 O5 16.997 26.940 52.119 bs 1 LIG -0.341256 - 34 C24 16.463 25.923 52.961 bt 1 LIG 0.062071 - 35 C25 18.108 28.014 54.030 bu 1 LIG -0.278685 - 36 C26 21.826 32.727 56.313 bv 1 LIG -0.272623 - 37 H1 23.573 30.498 47.750 bw 1 LIG 0.113409 - 38 H2 24.180 31.134 49.260 bx 1 LIG 0.113409 - 39 H3 25.303 30.460 48.082 by 1 LIG 0.113409 - 40 H4 24.587 32.296 46.435 bz 1 LIG 0.042920 - 41 H5 23.706 33.125 47.722 cb 1 LIG 0.042920 - 42 H6 26.637 33.023 45.999 ci 1 LIG 0.042920 - 43 H7 25.902 34.593 46.411 cj 1 LIG 0.042920 - 44 H8 28.505 34.609 46.237 ck 1 LIG 0.113409 - 45 H9 28.553 33.527 47.620 cm 1 LIG 0.113409 - 46 H10 27.929 35.172 47.791 cn 1 LIG 0.113409 - 47 H11 26.729 34.327 49.469 ct 1 LIG 0.063852 - 48 H12 25.200 34.980 48.821 cw 1 LIG 0.063852 - 49 H13 23.944 33.260 50.131 da 1 LIG 0.049210 - 50 H14 25.442 32.474 50.617 db 1 LIG 0.049210 - 51 H15 26.088 34.336 51.994 dc 1 LIG 0.057922 - 52 H16 24.832 35.372 51.338 dd 1 LIG 0.057922 - 53 H17 22.468 33.271 53.967 de 1 LIG 0.322834 - 54 H18 25.154 33.407 56.588 df 1 LIG 0.145078 - 55 H19 24.711 32.747 58.887 dg 1 LIG 0.157355 - 56 H20 22.445 32.046 59.578 dh 1 LIG 0.171033 - 57 H21 20.005 32.181 59.120 di 1 LIG 0.081736 - 58 H22 19.440 32.565 57.548 dj 1 LIG 0.081736 - 59 H23 19.536 26.975 56.239 dk 1 LIG 0.106517 - 60 H24 18.112 27.621 57.058 dl 1 LIG 0.106517 - 61 H25 20.323 30.583 53.947 dm 1 LIG 0.169154 - 62 H26 19.914 30.379 51.573 dn 1 LIG 0.163060 - 63 H27 18.812 28.823 48.442 do 1 LIG 0.062871 - 64 H28 20.145 28.859 49.590 dp 1 LIG 0.062871 - 65 H29 19.032 30.245 49.452 dq 1 LIG 0.062871 - 66 H30 15.802 26.340 53.721 dr 1 LIG 0.060505 - 67 H31 17.262 25.357 53.443 ds 1 LIG 0.060505 - 68 H32 15.875 25.229 52.360 dt 1 LIG 0.060505 - 69 H33 17.603 27.357 54.721 dv 1 LIG 0.155393 - 70 H34 21.016 32.707 55.599 dw 1 LIG 0.183168 - 71 H35 26.463 32.374 48.275 dx 1 LIG 0.352674 -@BOND - 1 1 2 1 - 2 1 37 1 - 3 1 38 1 - 4 1 39 1 - 5 2 3 1 - 6 2 40 1 - 7 2 41 1 - 8 3 4 1 - 9 3 6 1 - 10 3 71 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 44 1 - 15 5 45 1 - 16 5 46 1 - 17 6 7 1 - 18 6 47 1 - 19 6 48 1 - 20 7 8 1 - 21 7 49 1 - 22 7 50 1 - 23 8 9 1 - 24 8 51 1 - 25 8 52 1 - 26 9 10 1 - 27 10 11 2 - 28 10 12 1 - 29 12 13 1 - 30 12 53 1 - 31 13 14 2 - 32 13 36 1 - 33 14 15 1 - 34 14 54 1 - 35 15 16 2 - 36 15 55 1 - 37 16 17 1 - 38 16 56 1 - 39 17 18 1 - 40 17 36 2 - 41 18 19 1 - 42 18 57 1 - 43 18 58 1 - 44 19 20 1 - 45 19 24 1 - 46 20 21 2 - 47 21 22 1 - 48 21 26 1 - 49 22 23 1 - 50 22 59 1 - 51 22 60 1 - 52 23 24 1 - 53 24 25 2 - 54 26 27 2 - 55 26 35 1 - 56 27 28 1 - 57 27 61 1 - 58 28 29 2 - 59 28 62 1 - 60 29 30 1 - 61 29 32 1 - 62 30 31 1 - 63 31 63 1 - 64 31 64 1 - 65 31 65 1 - 66 32 33 1 - 67 32 35 2 - 68 33 34 1 - 69 34 66 1 - 70 34 67 1 - 71 34 68 1 - 72 35 69 1 - 73 36 70 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum_gaff.frcmod deleted file mode 100644 index bebae10..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum_gaff.frcmod +++ /dev/null @@ -1,545 +0,0 @@ -Force Field parameters of WVYHFPSGWCCXMO-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 15.999 -an 12.011 -ao 15.999 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 14.007 -bc 14.007 -bd 12.011 -bf 12.011 -bg 32.060 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 12.011 -bs 15.999 -bt 12.011 -bu 12.011 -bv 12.011 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 -dr 1.008 -ds 1.008 -dt 1.008 -dv 1.008 -dw 1.008 -dx 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bw 375.900 1.097 -aa-bx 375.900 1.097 -aa-by 375.900 1.097 -ab-ad 222.600 1.511 -ab-bz 386.500 1.091 -ab-cb 386.500 1.091 -ad-ae 222.600 1.511 -ad-ah 222.600 1.511 -ad-dx 482.900 1.030 -ae-af 232.500 1.538 -ae-ci 386.500 1.091 -ae-cj 386.500 1.091 -af-ck 375.900 1.097 -af-cm 375.900 1.097 -af-cn 375.900 1.097 -ah-ai 232.500 1.538 -ah-ct 386.500 1.091 -ah-cw 386.500 1.091 -ai-aj 232.500 1.538 -ai-da 375.900 1.097 -ai-db 375.900 1.097 -aj-ak 284.800 1.432 -aj-dc 375.900 1.097 -aj-dd 375.900 1.097 -ak-an 372.900 1.358 -an-ao 652.600 1.218 -an-ap 356.200 1.379 -ap-aq 315.200 1.412 -ap-de 527.300 1.013 -aq-av 378.600 1.398 -aq-bv 378.600 1.398 -av-aw 378.600 1.398 -av-df 395.700 1.086 -aw-ax 378.600 1.398 -aw-dg 395.700 1.086 -ax-ay 378.600 1.398 -ax-dh 395.700 1.086 -ay-az 250.300 1.516 -ay-bv 378.600 1.398 -az-bb 263.800 1.462 -az-di 375.900 1.097 -az-dj 375.900 1.097 -bb-bc 295.300 1.360 -bb-bh 356.200 1.379 -bc-bd 507.000 1.287 -bd-bf 250.100 1.516 -bd-bk 286.500 1.476 -bf-bg 183.000 1.839 -bf-dk 375.900 1.097 -bf-dl 375.900 1.097 -bg-bh 204.400 1.800 -bh-bj 652.600 1.218 -bk-bl 378.600 1.398 -bk-bu 378.600 1.398 -bl-bm 378.600 1.398 -bl-dm 395.700 1.086 -bm-bn 378.600 1.398 -bm-dn 395.700 1.086 -bn-bo 357.500 1.370 -bn-bq 378.600 1.398 -bo-bp 284.800 1.432 -bp-do 375.900 1.097 -bp-dp 375.900 1.097 -bp-dq 375.900 1.097 -bq-bs 357.500 1.370 -bq-bu 378.600 1.398 -bs-bt 284.800 1.432 -bt-dr 375.900 1.097 -bt-ds 375.900 1.097 -bt-dt 375.900 1.097 -bu-dv 395.700 1.086 -bv-dw 395.700 1.086 - -ANGLE -aa-ab-ad 81.000 114.210 -aa-ab-bz 46.700 110.560 -aa-ab-cb 46.700 110.560 -ab-aa-bw 46.800 109.800 -ab-aa-bx 46.800 109.800 -ab-aa-by 46.800 109.800 -ab-ad-ae 64.500 109.660 -ab-ad-ah 64.500 109.660 -ab-ad-dx 46.200 110.110 -ad-ab-bz 60.100 108.010 -ad-ab-cb 60.100 108.010 -ad-ae-af 81.000 114.210 -ad-ae-ci 60.100 108.010 -ad-ae-cj 60.100 108.010 -ad-ah-ai 81.000 114.210 -ad-ah-ct 60.100 108.010 -ad-ah-cw 60.100 108.010 -ae-ad-ah 64.500 109.660 -ae-ad-dx 46.200 110.110 -ae-af-ck 46.800 109.800 -ae-af-cm 46.800 109.800 -ae-af-cn 46.800 109.800 -af-ae-ci 46.700 110.560 -af-ae-cj 46.700 110.560 -ah-ad-dx 46.200 110.110 -ah-ai-aj 64.900 111.510 -ah-ai-da 46.800 109.800 -ah-ai-db 46.800 109.800 -ai-ah-ct 46.700 110.560 -ai-ah-cw 46.700 110.560 -ai-aj-ak 85.300 107.970 -ai-aj-dc 46.900 109.560 -ai-aj-dd 46.900 109.560 -aj-ai-da 46.800 109.800 -aj-ai-db 46.800 109.800 -aj-ak-an 66.900 115.980 -ak-aj-dc 62.400 109.780 -ak-aj-dd 62.400 109.780 -ak-an-ao 114.800 123.250 -ak-an-ap 115.500 109.220 -an-ap-aq 65.700 123.710 -an-ap-de 48.700 117.550 -ao-an-ap 113.800 123.050 -ap-aq-av 85.600 120.190 -ap-aq-bv 85.600 120.190 -aq-ap-de 48.000 116.000 -aq-av-aw 68.800 120.020 -aq-av-df 48.700 119.880 -aq-bv-ay 68.800 120.020 -aq-bv-dw 48.700 119.880 -av-aq-bv 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-dg 48.700 119.880 -aw-av-df 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-dh 48.700 119.880 -ax-aw-dg 48.700 119.880 -ax-ay-az 65.600 120.770 -ax-ay-bv 68.800 120.020 -ay-ax-dh 48.700 119.880 -ay-az-bb 83.500 112.380 -ay-az-di 47.500 109.560 -ay-az-dj 47.500 109.560 -ay-bv-dw 48.700 119.880 -az-ay-bv 65.600 120.770 -az-bb-bc 81.800 121.710 -az-bb-bh 65.300 120.690 -bb-az-di 61.500 108.880 -bb-az-dj 61.500 108.880 -bb-bc-bd 88.700 117.980 -bb-bh-bg 82.500 110.290 -bb-bh-bj 113.800 123.050 -bc-bb-bh 85.200 119.910 -bc-bd-bf 83.800 122.730 -bc-bd-bk 86.100 120.720 -bd-bf-bg 63.300 110.720 -bd-bf-dk 47.500 109.540 -bd-bf-dl 47.500 109.540 -bd-bk-bl 66.600 120.820 -bd-bk-bu 66.600 120.820 -bf-bd-bk 64.500 119.240 -bf-bg-bh 71.800 99.160 -bg-bf-dk 42.500 108.760 -bg-bf-dl 42.500 108.760 -bg-bh-bj 79.000 123.320 -bk-bl-bm 68.800 120.020 -bk-bl-dm 48.700 119.880 -bk-bu-bq 68.800 120.020 -bk-bu-dv 48.700 119.880 -bl-bk-bu 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dn 48.700 119.880 -bm-bl-dm 48.700 119.880 -bm-bn-bo 87.300 119.200 -bm-bn-bq 68.800 120.020 -bn-bm-dn 48.700 119.880 -bn-bo-bp 66.100 117.960 -bn-bq-bs 87.300 119.200 -bn-bq-bu 68.800 120.020 -bo-bn-bq 87.300 119.200 -bo-bp-do 62.400 109.780 -bo-bp-dp 62.400 109.780 -bo-bp-dq 62.400 109.780 -bq-bs-bt 66.100 117.960 -bq-bu-dv 48.700 119.880 -bs-bq-bu 87.300 119.200 -bs-bt-dr 62.400 109.780 -bs-bt-ds 62.400 109.780 -bs-bt-dt 62.400 109.780 -bw-aa-bx 39.000 107.580 -bw-aa-by 39.000 107.580 -bx-aa-by 39.000 107.580 -bz-ab-cb 38.800 109.750 -ci-ae-cj 38.800 109.750 -ck-af-cm 39.000 107.580 -ck-af-cn 39.000 107.580 -cm-af-cn 39.000 107.580 -ct-ah-cw 38.800 109.750 -da-ai-db 39.000 107.580 -dc-aj-dd 38.800 108.460 -di-az-dj 38.800 108.460 -dk-bf-dl 38.800 108.460 -do-bp-dp 38.800 108.460 -do-bp-dq 38.800 108.460 -dp-bp-dq 38.800 108.460 -dr-bt-ds 38.800 108.460 -dr-bt-dt 38.800 108.460 -ds-bt-dt 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-dx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-aj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-dx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-ad-dx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ap 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-da 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bv 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-de 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bv-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bv-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bv-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bv-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bv-dw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bg-bf 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bu 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bu-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bl 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bu 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dk 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dl 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dk 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dk 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dl 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dl 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bq-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dr 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-ds 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bq-bu-dv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bu 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bk-bl-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-ap-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aq-av-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ay-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ay-az-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ay-az-dj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ab-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ab-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ah-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ah-ai-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ah-ai-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-ah-ad-dx 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-ah-ai-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-ah-ai-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-ai-aj-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-ai-aj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-ai-aj-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-ai-aj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-av-aw-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-aw-ax-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dm-bl-bm-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ak-ao-an-ap 1.100000 180.000 2.0 -ap-av-aq-bv 1.100000 180.000 2.0 -aq-aw-av-df 1.100000 180.000 2.0 -av-ax-aw-dg 1.100000 180.000 2.0 -aw-ay-ax-dh 1.100000 180.000 2.0 -ax-az-ay-bv 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bb-bg-bh-bj 1.100000 180.000 2.0 -bd-bl-bk-bu 1.100000 180.000 2.0 -bk-bm-bl-dm 1.100000 180.000 2.0 -bl-bn-bm-dn 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bs-bq-bu 1.100000 180.000 2.0 -bk-bq-bu-dv 1.100000 180.000 2.0 -aq-ay-bv-dw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.45280 2.54530 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.77130 0.07260 -an 1.86059 0.09880 -ao 1.71069 0.14630 -ap 1.83522 0.11740 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.90689 0.10780 -bb 1.78522 0.16360 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.90689 0.10780 -bg 1.98249 0.28240 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.86059 0.09880 -bs 1.77130 0.07260 -bt 1.90689 0.10780 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.45931 0.02080 -bx 1.45931 0.02080 -by 1.45931 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.05932 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.05932 0.02080 -cw 1.05932 0.02080 -da 1.45931 0.02080 -db 1.45931 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 0.62100 0.01000 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 -dr 1.35930 0.02080 -ds 1.35930 0.02080 -dt 1.35930 0.02080 -dv 1.47351 0.01610 -dw 1.47351 0.01610 -dx 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum_stxat.mol2 deleted file mode 100644 index 44d9be5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum_stxat.mol2 +++ /dev/null @@ -1,153 +0,0 @@ -@MOLECULE -LIG -71 73 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.393 31.060 48.195 c3 1 LIG -0.291631 - 2 C2 24.532 32.435 47.518 c3 1 LIG 0.249289 - 3 N1 25.847 33.126 47.968 nx 1 LIG -0.505709 - 4 C3 26.561 33.797 46.764 c3 1 LIG 0.249289 - 5 C4 27.965 34.306 47.132 c3 1 LIG -0.291631 - 6 C5 25.706 34.080 49.180 c3 1 LIG 0.179837 - 7 C6 24.992 33.438 50.376 c3 1 LIG -0.074066 - 8 C7 25.066 34.343 51.609 c3 1 LIG 0.205551 - 9 O1 24.117 33.903 52.572 os 1 LIG -0.481549 - 10 C8 24.386 33.925 53.886 c 1 LIG 0.848866 - 11 O2 25.447 34.325 54.376 o 1 LIG -0.627865 - 12 N2 23.271 33.438 54.553 ns 1 LIG -0.500330 - 13 C9 23.106 33.125 55.911 ca 1 LIG 0.208304 - 14 C10 24.148 33.126 56.853 ca 1 LIG -0.209900 - 15 C11 23.905 32.738 58.170 ca 1 LIG -0.132770 - 16 C12 22.622 32.350 58.559 ca 1 LIG -0.200619 - 17 C13 21.576 32.341 57.635 ca 1 LIG 0.093859 - 18 C14 20.165 31.934 58.066 c3 1 LIG 0.033294 - 19 N3 19.855 30.522 57.769 n 1 LIG -0.100700 - 20 N4 19.551 30.257 56.465 n2 1 LIG -0.439406 - 21 C15 19.259 29.110 55.974 ce 1 LIG 0.168575 - 22 C16 19.156 27.822 56.812 c3 1 LIG -0.033150 - 23 S1 20.107 27.803 58.376 ss 1 LIG -0.217857 - 24 C17 20.203 29.587 58.762 c 1 LIG 0.679714 - 25 O3 20.646 29.884 59.876 o 1 LIG -0.575959 - 26 C18 18.991 28.983 54.523 ca 1 LIG 0.115095 - 27 C19 19.633 29.825 53.606 ca 1 LIG -0.197200 - 28 C20 19.401 29.703 52.239 ca 1 LIG -0.220174 - 29 C21 18.516 28.730 51.748 ca 1 LIG 0.207999 - 30 O4 18.245 28.562 50.400 os 1 LIG -0.334294 - 31 C22 19.105 29.156 49.437 c3 1 LIG 0.059972 - 32 C23 17.861 27.880 52.651 ca 1 LIG 0.205170 - 33 O5 16.997 26.940 52.119 os 1 LIG -0.341256 - 34 C24 16.463 25.923 52.961 c3 1 LIG 0.062071 - 35 C25 18.108 28.014 54.030 ca 1 LIG -0.278685 - 36 C26 21.826 32.727 56.313 ca 1 LIG -0.272623 - 37 H1 23.573 30.498 47.750 hc 1 LIG 0.113409 - 38 H2 24.180 31.134 49.260 hc 1 LIG 0.113409 - 39 H3 25.303 30.460 48.082 hc 1 LIG 0.113409 - 40 H4 24.587 32.296 46.435 hx 1 LIG 0.042920 - 41 H5 23.706 33.125 47.722 hx 1 LIG 0.042920 - 42 H6 26.637 33.023 45.999 hx 1 LIG 0.042920 - 43 H7 25.902 34.593 46.411 hx 1 LIG 0.042920 - 44 H8 28.505 34.609 46.237 hc 1 LIG 0.113409 - 45 H9 28.553 33.527 47.620 hc 1 LIG 0.113409 - 46 H10 27.929 35.172 47.791 hc 1 LIG 0.113409 - 47 H11 26.729 34.327 49.469 hx 1 LIG 0.063852 - 48 H12 25.200 34.980 48.821 hx 1 LIG 0.063852 - 49 H13 23.944 33.260 50.131 hc 1 LIG 0.049210 - 50 H14 25.442 32.474 50.617 hc 1 LIG 0.049210 - 51 H15 26.088 34.336 51.994 h1 1 LIG 0.057922 - 52 H16 24.832 35.372 51.338 h1 1 LIG 0.057922 - 53 H17 22.468 33.271 53.967 hn 1 LIG 0.322834 - 54 H18 25.154 33.407 56.588 ha 1 LIG 0.145078 - 55 H19 24.711 32.747 58.887 ha 1 LIG 0.157355 - 56 H20 22.445 32.046 59.578 ha 1 LIG 0.171033 - 57 H21 20.005 32.181 59.120 h1 1 LIG 0.081736 - 58 H22 19.440 32.565 57.548 h1 1 LIG 0.081736 - 59 H23 19.536 26.975 56.239 h1 1 LIG 0.106517 - 60 H24 18.112 27.621 57.058 h1 1 LIG 0.106517 - 61 H25 20.323 30.583 53.947 ha 1 LIG 0.169154 - 62 H26 19.914 30.379 51.573 ha 1 LIG 0.163060 - 63 H27 18.812 28.823 48.442 h1 1 LIG 0.062871 - 64 H28 20.145 28.859 49.590 h1 1 LIG 0.062871 - 65 H29 19.032 30.245 49.452 h1 1 LIG 0.062871 - 66 H30 15.802 26.340 53.721 h1 1 LIG 0.060505 - 67 H31 17.262 25.357 53.443 h1 1 LIG 0.060505 - 68 H32 15.875 25.229 52.360 h1 1 LIG 0.060505 - 69 H33 17.603 27.357 54.721 ha 1 LIG 0.155393 - 70 H34 21.016 32.707 55.599 ha 1 LIG 0.183168 - 71 H35 26.463 32.374 48.275 hn 1 LIG 0.352674 -@BOND - 1 1 2 1 - 2 1 37 1 - 3 1 38 1 - 4 1 39 1 - 5 2 3 1 - 6 2 40 1 - 7 2 41 1 - 8 3 4 1 - 9 3 6 1 - 10 3 71 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 44 1 - 15 5 45 1 - 16 5 46 1 - 17 6 7 1 - 18 6 47 1 - 19 6 48 1 - 20 7 8 1 - 21 7 49 1 - 22 7 50 1 - 23 8 9 1 - 24 8 51 1 - 25 8 52 1 - 26 9 10 1 - 27 10 11 2 - 28 10 12 1 - 29 12 13 1 - 30 12 53 1 - 31 13 14 2 - 32 13 36 1 - 33 14 15 1 - 34 14 54 1 - 35 15 16 2 - 36 15 55 1 - 37 16 17 1 - 38 16 56 1 - 39 17 18 1 - 40 17 36 2 - 41 18 19 1 - 42 18 57 1 - 43 18 58 1 - 44 19 20 1 - 45 19 24 1 - 46 20 21 2 - 47 21 22 1 - 48 21 26 1 - 49 22 23 1 - 50 22 59 1 - 51 22 60 1 - 52 23 24 1 - 53 24 25 2 - 54 26 27 2 - 55 26 35 1 - 56 27 28 1 - 57 27 61 1 - 58 28 29 2 - 59 28 62 1 - 60 29 30 1 - 61 29 32 1 - 62 30 31 1 - 63 31 63 1 - 64 31 64 1 - 65 31 65 1 - 66 32 33 1 - 67 32 35 2 - 68 33 34 1 - 69 34 66 1 - 70 34 67 1 - 71 34 68 1 - 72 35 69 1 - 73 36 70 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum_sybyl.mol2 deleted file mode 100644 index f09c1c0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402741-400/vacuum_sybyl.mol2 +++ /dev/null @@ -1,153 +0,0 @@ -@MOLECULE -LIG -71 73 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.393 31.060 48.195 C.aa 1 LIG -0.291631 - 2 C2 24.532 32.435 47.518 C.ab 1 LIG 0.249289 - 3 N1 25.847 33.126 47.968 N.ad 1 LIG -0.505709 - 4 C3 26.561 33.797 46.764 C.ae 1 LIG 0.249289 - 5 C4 27.965 34.306 47.132 C.af 1 LIG -0.291631 - 6 C5 25.706 34.080 49.180 C.ah 1 LIG 0.179837 - 7 C6 24.992 33.438 50.376 C.ai 1 LIG -0.074066 - 8 C7 25.066 34.343 51.609 C.aj 1 LIG 0.205551 - 9 O1 24.117 33.903 52.572 O.ak 1 LIG -0.481549 - 10 C8 24.386 33.925 53.886 C.an 1 LIG 0.848866 - 11 O2 25.447 34.325 54.376 O.ao 1 LIG -0.627865 - 12 N2 23.271 33.438 54.553 N.ap 1 LIG -0.500330 - 13 C9 23.106 33.125 55.911 C.aq 1 LIG 0.208304 - 14 C10 24.148 33.126 56.853 C.av 1 LIG -0.209900 - 15 C11 23.905 32.738 58.170 C.aw 1 LIG -0.132770 - 16 C12 22.622 32.350 58.559 C.ax 1 LIG -0.200619 - 17 C13 21.576 32.341 57.635 C.ay 1 LIG 0.093859 - 18 C14 20.165 31.934 58.066 C.az 1 LIG 0.033294 - 19 N3 19.855 30.522 57.769 N.bb 1 LIG -0.100700 - 20 N4 19.551 30.257 56.465 N.bc 1 LIG -0.439406 - 21 C15 19.259 29.110 55.974 C.bd 1 LIG 0.168575 - 22 C16 19.156 27.822 56.812 C.bf 1 LIG -0.033150 - 23 S1 20.107 27.803 58.376 S.bg 1 LIG -0.217857 - 24 C17 20.203 29.587 58.762 C.bh 1 LIG 0.679714 - 25 O3 20.646 29.884 59.876 O.bj 1 LIG -0.575959 - 26 C18 18.991 28.983 54.523 C.bk 1 LIG 0.115095 - 27 C19 19.633 29.825 53.606 C.bl 1 LIG -0.197200 - 28 C20 19.401 29.703 52.239 C.bm 1 LIG -0.220174 - 29 C21 18.516 28.730 51.748 C.bn 1 LIG 0.207999 - 30 O4 18.245 28.562 50.400 O.bo 1 LIG -0.334294 - 31 C22 19.105 29.156 49.437 C.bp 1 LIG 0.059972 - 32 C23 17.861 27.880 52.651 C.bq 1 LIG 0.205170 - 33 O5 16.997 26.940 52.119 O.bs 1 LIG -0.341256 - 34 C24 16.463 25.923 52.961 C.bt 1 LIG 0.062071 - 35 C25 18.108 28.014 54.030 C.bu 1 LIG -0.278685 - 36 C26 21.826 32.727 56.313 C.bv 1 LIG -0.272623 - 37 H1 23.573 30.498 47.750 H.bw 1 LIG 0.113409 - 38 H2 24.180 31.134 49.260 H.bx 1 LIG 0.113409 - 39 H3 25.303 30.460 48.082 H.by 1 LIG 0.113409 - 40 H4 24.587 32.296 46.435 H.bz 1 LIG 0.042920 - 41 H5 23.706 33.125 47.722 H.cb 1 LIG 0.042920 - 42 H6 26.637 33.023 45.999 H.ci 1 LIG 0.042920 - 43 H7 25.902 34.593 46.411 H.cj 1 LIG 0.042920 - 44 H8 28.505 34.609 46.237 H.ck 1 LIG 0.113409 - 45 H9 28.553 33.527 47.620 H.cm 1 LIG 0.113409 - 46 H10 27.929 35.172 47.791 H.cn 1 LIG 0.113409 - 47 H11 26.729 34.327 49.469 H.ct 1 LIG 0.063852 - 48 H12 25.200 34.980 48.821 H.cw 1 LIG 0.063852 - 49 H13 23.944 33.260 50.131 H.da 1 LIG 0.049210 - 50 H14 25.442 32.474 50.617 H.db 1 LIG 0.049210 - 51 H15 26.088 34.336 51.994 H.dc 1 LIG 0.057922 - 52 H16 24.832 35.372 51.338 H.dd 1 LIG 0.057922 - 53 H17 22.468 33.271 53.967 H.de 1 LIG 0.322834 - 54 H18 25.154 33.407 56.588 H.df 1 LIG 0.145078 - 55 H19 24.711 32.747 58.887 H.dg 1 LIG 0.157355 - 56 H20 22.445 32.046 59.578 H.dh 1 LIG 0.171033 - 57 H21 20.005 32.181 59.120 H.di 1 LIG 0.081736 - 58 H22 19.440 32.565 57.548 H.dj 1 LIG 0.081736 - 59 H23 19.536 26.975 56.239 H.dk 1 LIG 0.106517 - 60 H24 18.112 27.621 57.058 H.dl 1 LIG 0.106517 - 61 H25 20.323 30.583 53.947 H.dm 1 LIG 0.169154 - 62 H26 19.914 30.379 51.573 H.dn 1 LIG 0.163060 - 63 H27 18.812 28.823 48.442 H.do 1 LIG 0.062871 - 64 H28 20.145 28.859 49.590 H.dp 1 LIG 0.062871 - 65 H29 19.032 30.245 49.452 H.dq 1 LIG 0.062871 - 66 H30 15.802 26.340 53.721 H.dr 1 LIG 0.060505 - 67 H31 17.262 25.357 53.443 H.ds 1 LIG 0.060505 - 68 H32 15.875 25.229 52.360 H.dt 1 LIG 0.060505 - 69 H33 17.603 27.357 54.721 H.dv 1 LIG 0.155393 - 70 H34 21.016 32.707 55.599 H.dw 1 LIG 0.183168 - 71 H35 26.463 32.374 48.275 H.dx 1 LIG 0.352674 -@BOND - 1 1 2 1 - 2 1 37 1 - 3 1 38 1 - 4 1 39 1 - 5 2 3 1 - 6 2 40 1 - 7 2 41 1 - 8 3 4 1 - 9 3 6 1 - 10 3 71 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 44 1 - 15 5 45 1 - 16 5 46 1 - 17 6 7 1 - 18 6 47 1 - 19 6 48 1 - 20 7 8 1 - 21 7 49 1 - 22 7 50 1 - 23 8 9 1 - 24 8 51 1 - 25 8 52 1 - 26 9 10 1 - 27 10 11 2 - 28 10 12 1 - 29 12 13 1 - 30 12 53 1 - 31 13 14 2 - 32 13 36 1 - 33 14 15 1 - 34 14 54 1 - 35 15 16 2 - 36 15 55 1 - 37 16 17 1 - 38 16 56 1 - 39 17 18 1 - 40 17 36 2 - 41 18 19 1 - 42 18 57 1 - 43 18 58 1 - 44 19 20 1 - 45 19 24 1 - 46 20 21 2 - 47 21 22 1 - 48 21 26 1 - 49 22 23 1 - 50 22 59 1 - 51 22 60 1 - 52 23 24 1 - 53 24 25 2 - 54 26 27 2 - 55 26 35 1 - 56 27 28 1 - 57 27 61 1 - 58 28 29 2 - 59 28 62 1 - 60 29 30 1 - 61 29 32 1 - 62 30 31 1 - 63 31 63 1 - 64 31 64 1 - 65 31 65 1 - 66 32 33 1 - 67 32 35 2 - 68 33 34 1 - 69 34 66 1 - 70 34 67 1 - 71 34 68 1 - 72 35 69 1 - 73 36 70 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L1.frcmod deleted file mode 100644 index bc57f58..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L1.frcmod +++ /dev/null @@ -1,449 +0,0 @@ -Force Field parameters of YENMFPGGDSCGGT-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 32.060 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-ah 232.500 1.538 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -ah-ai 284.800 1.432 -ah-cj 375.900 1.097 -ah-ck 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-cm 527.300 1.013 -ao-ap 378.600 1.398 -ao-bq 378.600 1.398 -ap-aq 378.600 1.398 -ap-cn 395.700 1.086 -aq-av 378.600 1.398 -aq-ct 395.700 1.086 -av-aw 378.600 1.398 -av-cw 395.700 1.086 -aw-ax 250.300 1.516 -aw-bq 378.600 1.398 -ax-ay 263.800 1.462 -ax-da 375.900 1.097 -ax-db 375.900 1.097 -ay-az 295.300 1.360 -ay-bf 356.200 1.379 -az-bb 507.000 1.287 -bb-bc 250.100 1.516 -bb-bh 286.500 1.476 -bc-bd 183.000 1.839 -bc-dc 375.900 1.097 -bc-dd 375.900 1.097 -bd-bf 204.400 1.800 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bp 378.600 1.398 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-dg 395.700 1.086 -bq-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-by 60.100 108.010 -ab-ae-bz 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cj 46.900 109.560 -af-ah-ck 46.900 109.560 -ah-af-cb 46.800 109.800 -ah-af-ci 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-cj 62.400 109.780 -ai-ah-ck 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-cm 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bq 85.600 120.190 -ao-an-cm 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cn 48.700 119.880 -ao-bq-aw 68.800 120.020 -ao-bq-dh 48.700 119.880 -ap-ao-bq 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-ct 48.700 119.880 -aq-ap-cn 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-cw 48.700 119.880 -av-aq-ct 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bq 68.800 120.020 -aw-av-cw 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-da 47.500 109.560 -aw-ax-db 47.500 109.560 -aw-bq-dh 48.700 119.880 -ax-aw-bq 65.600 120.770 -ax-ay-az 81.800 121.710 -ax-ay-bf 65.300 120.690 -ay-ax-da 61.500 108.880 -ay-ax-db 61.500 108.880 -ay-az-bb 88.700 117.980 -ay-bf-bd 82.500 110.290 -ay-bf-bg 113.800 123.050 -az-ay-bf 85.200 119.910 -az-bb-bc 83.800 122.730 -az-bb-bh 86.100 120.720 -bb-bc-bd 63.300 110.720 -bb-bc-dc 47.500 109.540 -bb-bc-dd 47.500 109.540 -bb-bh-bj 66.600 120.820 -bb-bh-bp 66.600 120.820 -bc-bb-bh 64.500 119.240 -bc-bd-bf 71.800 99.160 -bd-bc-dc 42.500 108.760 -bd-bc-dd 42.500 108.760 -bd-bf-bg 79.000 123.320 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bh-bp-bn 68.800 120.020 -bh-bp-dg 48.700 119.880 -bj-bh-bp 68.800 120.020 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bm-bn 68.800 120.020 -bk-bm-df 48.700 119.880 -bl-bk-bm 89.300 118.960 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-df 48.700 119.880 -bn-bp-dg 48.700 119.880 -bo-bn-bp 89.300 118.960 -bs-aa-bt 38.800 109.750 -bs-aa-bu 38.800 109.750 -bt-aa-bu 38.800 109.750 -bv-ad-bw 38.800 109.750 -bv-ad-bx 38.800 109.750 -bw-ad-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cj-ah-ck 38.800 108.460 -da-ax-db 38.800 108.460 -dc-bc-dd 38.800 108.460 - -DIHE -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-an 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-ap 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-bq 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bp 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dc 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dc 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dd 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dd 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-an 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-cn 1.100000 180.000 2.0 -ap-av-aq-ct 1.100000 180.000 2.0 -aq-aw-av-cw 1.100000 180.000 2.0 -av-ax-aw-bq 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bp 1.100000 180.000 2.0 -bh-bk-bj-de 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bk-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bh-bn-bp-dg 1.100000 180.000 2.0 -ao-aw-bq-dh 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.71069 0.14630 -an 1.83522 0.11740 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.90689 0.10780 -ay 1.78522 0.16360 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.90689 0.10780 -bd 1.98249 0.28240 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L1.mol2 deleted file mode 100644 index dc68b44..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L1.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -L1 -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.099 34.706 49.048 aa 1 L1 -0.114964 - 2 N1 24.643 33.283 48.789 ab 1 L1 -0.103453 - 3 C2 25.854 33.345 47.829 ad 1 L1 -0.114964 - 4 C3 25.019 32.493 50.069 ae 1 L1 0.368245 - 5 C4 23.816 32.116 50.960 af 1 L1 -0.087758 - 6 C5 23.188 33.229 51.812 ah 1 L1 0.207363 - 7 O1 24.211 33.926 52.532 ai 1 L1 -0.500681 - 8 C6 24.401 33.908 53.885 aj 1 L1 0.848525 - 9 O2 25.447 34.326 54.375 ak 1 L1 -0.592772 - 10 N2 23.292 33.433 54.584 an 1 L1 -0.503630 - 11 C7 23.156 33.125 55.945 ao 1 L1 0.208680 - 12 C8 24.213 33.126 56.869 ap 1 L1 -0.209600 - 13 C9 23.990 32.724 58.185 aq 1 L1 -0.132452 - 14 C10 22.719 32.312 58.586 av 1 L1 -0.196195 - 15 C11 21.658 32.311 57.678 aw 1 L1 0.094757 - 16 C12 20.258 31.895 58.120 ax 1 L1 0.034786 - 17 N3 19.924 30.497 57.785 ay 1 L1 -0.111591 - 18 N4 19.431 30.291 56.532 az 1 L1 -0.399304 - 19 C13 19.050 29.176 56.024 bb 1 L1 0.198940 - 20 C14 19.218 27.806 56.711 bc 1 L1 -0.067232 - 21 S1 19.975 27.761 58.376 bd 1 L1 -0.213761 - 22 C15 20.218 29.529 58.758 bf 1 L1 0.679822 - 23 O3 20.647 29.790 59.885 bg 1 L1 -0.560315 - 24 C16 18.389 29.176 54.691 bh 1 L1 0.136906 - 25 C17 18.243 27.997 53.936 bj 1 L1 -0.264063 - 26 C18 17.569 28.007 52.715 bk 1 L1 0.228809 - 27 F1 17.424 26.861 52.014 bl 1 L1 -0.153251 - 28 C19 17.035 29.193 52.219 bm 1 L1 -0.271060 - 29 C20 17.174 30.372 52.944 bn 1 L1 0.228809 - 30 F2 16.647 31.525 52.474 bo 1 L1 -0.153251 - 31 C21 17.847 30.364 54.164 bp 1 L1 -0.264063 - 32 C22 21.882 32.726 56.362 bq 1 L1 -0.270756 - 33 H1 23.045 34.609 49.301 bs 1 L1 0.116212 - 34 H2 24.186 35.292 48.132 bt 1 L1 0.116212 - 35 H3 24.679 35.154 49.857 bu 1 L1 0.116212 - 36 H4 26.145 32.324 47.576 bv 1 L1 0.116212 - 37 H5 26.663 33.871 48.342 bw 1 L1 0.116212 - 38 H6 25.546 33.875 46.926 bx 1 L1 0.116212 - 39 H7 25.447 31.565 49.690 by 1 L1 -0.025628 - 40 H8 25.799 33.049 50.595 bz 1 L1 -0.025628 - 41 H9 23.044 31.628 50.365 cb 1 L1 0.079587 - 42 H10 24.176 31.366 51.660 ci 1 L1 0.079587 - 43 H11 22.645 33.929 51.189 cj 1 L1 0.045593 - 44 H12 22.424 32.788 52.452 ck 1 L1 0.045593 - 45 H13 22.466 33.275 54.032 cm 1 L1 0.311839 - 46 H14 25.215 33.416 56.594 cn 1 L1 0.141064 - 47 H15 24.809 32.723 58.890 ct 1 L1 0.158411 - 48 H16 22.561 31.984 59.601 cw 1 L1 0.156122 - 49 H17 20.121 32.115 59.182 da 1 L1 0.079829 - 50 H18 19.535 32.554 57.636 db 1 L1 0.079829 - 51 H19 19.852 27.163 56.098 dc 1 L1 0.114024 - 52 H20 18.247 27.317 56.797 dd 1 L1 0.114024 - 53 H21 18.628 27.047 54.275 de 1 L1 0.186351 - 54 H22 16.508 29.194 51.277 df 1 L1 0.198638 - 55 H23 17.922 31.295 54.707 dg 1 L1 0.186351 - 56 H24 21.059 32.712 55.661 dh 1 L1 0.211090 - 57 H25 23.919 32.759 48.312 di 1 L1 0.215527 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 1 - 44 20 51 1 - 45 20 52 1 - 46 21 22 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L2.frcmod deleted file mode 100644 index bc57f58..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L2.frcmod +++ /dev/null @@ -1,449 +0,0 @@ -Force Field parameters of YENMFPGGDSCGGT-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 32.060 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-ah 232.500 1.538 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -ah-ai 284.800 1.432 -ah-cj 375.900 1.097 -ah-ck 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-cm 527.300 1.013 -ao-ap 378.600 1.398 -ao-bq 378.600 1.398 -ap-aq 378.600 1.398 -ap-cn 395.700 1.086 -aq-av 378.600 1.398 -aq-ct 395.700 1.086 -av-aw 378.600 1.398 -av-cw 395.700 1.086 -aw-ax 250.300 1.516 -aw-bq 378.600 1.398 -ax-ay 263.800 1.462 -ax-da 375.900 1.097 -ax-db 375.900 1.097 -ay-az 295.300 1.360 -ay-bf 356.200 1.379 -az-bb 507.000 1.287 -bb-bc 250.100 1.516 -bb-bh 286.500 1.476 -bc-bd 183.000 1.839 -bc-dc 375.900 1.097 -bc-dd 375.900 1.097 -bd-bf 204.400 1.800 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bp 378.600 1.398 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-dg 395.700 1.086 -bq-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-by 60.100 108.010 -ab-ae-bz 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cj 46.900 109.560 -af-ah-ck 46.900 109.560 -ah-af-cb 46.800 109.800 -ah-af-ci 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-cj 62.400 109.780 -ai-ah-ck 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-cm 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bq 85.600 120.190 -ao-an-cm 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cn 48.700 119.880 -ao-bq-aw 68.800 120.020 -ao-bq-dh 48.700 119.880 -ap-ao-bq 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-ct 48.700 119.880 -aq-ap-cn 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-cw 48.700 119.880 -av-aq-ct 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bq 68.800 120.020 -aw-av-cw 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-da 47.500 109.560 -aw-ax-db 47.500 109.560 -aw-bq-dh 48.700 119.880 -ax-aw-bq 65.600 120.770 -ax-ay-az 81.800 121.710 -ax-ay-bf 65.300 120.690 -ay-ax-da 61.500 108.880 -ay-ax-db 61.500 108.880 -ay-az-bb 88.700 117.980 -ay-bf-bd 82.500 110.290 -ay-bf-bg 113.800 123.050 -az-ay-bf 85.200 119.910 -az-bb-bc 83.800 122.730 -az-bb-bh 86.100 120.720 -bb-bc-bd 63.300 110.720 -bb-bc-dc 47.500 109.540 -bb-bc-dd 47.500 109.540 -bb-bh-bj 66.600 120.820 -bb-bh-bp 66.600 120.820 -bc-bb-bh 64.500 119.240 -bc-bd-bf 71.800 99.160 -bd-bc-dc 42.500 108.760 -bd-bc-dd 42.500 108.760 -bd-bf-bg 79.000 123.320 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bh-bp-bn 68.800 120.020 -bh-bp-dg 48.700 119.880 -bj-bh-bp 68.800 120.020 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bm-bn 68.800 120.020 -bk-bm-df 48.700 119.880 -bl-bk-bm 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b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L2.mol2 deleted file mode 100644 index e07ebbd..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/L2.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -L2 -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.099 34.706 49.048 aa 1 L2 -0.114964 - 2 N1 24.643 33.283 48.789 ab 1 L2 -0.103453 - 3 C2 25.854 33.345 47.829 ad 1 L2 -0.114964 - 4 C3 25.019 32.493 50.069 ae 1 L2 0.368245 - 5 C4 23.816 32.116 50.960 af 1 L2 -0.087758 - 6 C5 23.188 33.229 51.812 ah 1 L2 0.207363 - 7 O1 24.211 33.926 52.532 ai 1 L2 -0.500681 - 8 C6 24.401 33.908 53.885 aj 1 L2 0.848525 - 9 O2 25.447 34.326 54.375 ak 1 L2 -0.592772 - 10 N2 23.292 33.433 54.584 an 1 L2 -0.503630 - 11 C7 23.156 33.125 55.945 ao 1 L2 0.208680 - 12 C8 24.213 33.126 56.869 ap 1 L2 -0.209600 - 13 C9 23.990 32.724 58.185 aq 1 L2 -0.132452 - 14 C10 22.719 32.312 58.586 av 1 L2 -0.196195 - 15 C11 21.658 32.311 57.678 aw 1 L2 0.094757 - 16 C12 20.258 31.895 58.120 ax 1 L2 0.034786 - 17 N3 19.924 30.497 57.785 ay 1 L2 -0.111591 - 18 N4 19.431 30.291 56.532 az 1 L2 -0.399304 - 19 C13 19.050 29.176 56.024 bb 1 L2 0.198940 - 20 C14 19.218 27.806 56.711 bc 1 L2 -0.067232 - 21 S1 19.975 27.761 58.376 bd 1 L2 -0.213761 - 22 C15 20.218 29.529 58.758 bf 1 L2 0.679822 - 23 O3 20.647 29.790 59.885 bg 1 L2 -0.560315 - 24 C16 18.389 29.176 54.691 bh 1 L2 0.136906 - 25 C17 18.243 27.997 53.936 bj 1 L2 -0.264063 - 26 C18 17.569 28.007 52.715 bk 1 L2 0.228809 - 27 F1 17.424 26.861 52.014 bl 1 L2 -0.153251 - 28 C19 17.035 29.193 52.219 bm 1 L2 -0.271060 - 29 C20 17.174 30.372 52.944 bn 1 L2 0.228809 - 30 F2 16.647 31.525 52.474 bo 1 L2 -0.153251 - 31 C21 17.847 30.364 54.164 bp 1 L2 -0.264063 - 32 C22 21.882 32.726 56.362 bq 1 L2 -0.270756 - 33 H1 23.045 34.609 49.301 bs 1 L2 0.116212 - 34 H2 24.186 35.292 48.132 bt 1 L2 0.116212 - 35 H3 24.679 35.154 49.857 bu 1 L2 0.116212 - 36 H4 26.145 32.324 47.576 bv 1 L2 0.116212 - 37 H5 26.663 33.871 48.342 bw 1 L2 0.116212 - 38 H6 25.546 33.875 46.926 bx 1 L2 0.116212 - 39 H7 25.447 31.565 49.690 by 1 L2 -0.025628 - 40 H8 25.799 33.049 50.595 bz 1 L2 -0.025628 - 41 H9 23.044 31.628 50.365 cb 1 L2 0.079587 - 42 H10 24.176 31.366 51.660 ci 1 L2 0.079587 - 43 H11 22.645 33.929 51.189 cj 1 L2 0.045593 - 44 H12 22.424 32.788 52.452 ck 1 L2 0.045593 - 45 H13 22.466 33.275 54.032 cm 1 L2 0.311839 - 46 H14 25.215 33.416 56.594 cn 1 L2 0.141064 - 47 H15 24.809 32.723 58.890 ct 1 L2 0.158411 - 48 H16 22.561 31.984 59.601 cw 1 L2 0.156122 - 49 H17 20.121 32.115 59.182 da 1 L2 0.079829 - 50 H18 19.535 32.554 57.636 db 1 L2 0.079829 - 51 H19 19.852 27.163 56.098 dc 1 L2 0.114024 - 52 H20 18.247 27.317 56.797 dd 1 L2 0.114024 - 53 H21 18.628 27.047 54.275 de 1 L2 0.186351 - 54 H22 16.508 29.194 51.277 df 1 L2 0.198638 - 55 H23 17.922 31.295 54.707 dg 1 L2 0.186351 - 56 H24 21.059 32.712 55.661 dh 1 L2 0.211090 - 57 H25 23.919 32.759 48.312 di 1 L2 0.215527 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 1 - 44 20 51 1 - 45 20 52 1 - 46 21 22 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/leaprc_header deleted file mode 100644 index 72b8280..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/leaprc_header +++ /dev/null @@ -1,60 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "O" "sp3" } - { "aj" "C" "sp2" } - { "ak" "O" "sp2" } - { "an" "N" "sp3" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp3" } - { "ay" "N" "sp3" } - { "az" "N" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp3" } - { "bd" "S" "sp3" } - { "bf" "C" "sp2" } - { "bg" "O" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "F" "sp3" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "F" "sp3" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/ligand.ac deleted file mode 100644 index 0607104..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/ligand.ac +++ /dev/null @@ -1,118 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H25 C22 N4 O3 F2 S1 -ATOM 1 C1 MOL 1 24.099 34.706 49.048 0.000000 c3 -ATOM 2 N1 MOL 1 24.643 33.283 48.789 0.000000 nx -ATOM 3 C2 MOL 1 25.854 33.345 47.829 0.000000 c3 -ATOM 4 C3 MOL 1 25.019 32.493 50.069 0.000000 c3 -ATOM 5 C4 MOL 1 23.816 32.116 50.960 0.000000 c3 -ATOM 6 C5 MOL 1 23.188 33.229 51.812 0.000000 c3 -ATOM 7 O1 MOL 1 24.211 33.926 52.532 0.000000 os -ATOM 8 C6 MOL 1 24.401 33.908 53.885 0.000000 c -ATOM 9 O2 MOL 1 25.447 34.326 54.375 0.000000 o -ATOM 10 N2 MOL 1 23.292 33.433 54.584 0.000000 ns -ATOM 11 C7 MOL 1 23.156 33.125 55.945 0.000000 ca -ATOM 12 C8 MOL 1 24.213 33.126 56.869 0.000000 ca -ATOM 13 C9 MOL 1 23.990 32.724 58.185 0.000000 ca -ATOM 14 C10 MOL 1 22.719 32.312 58.586 0.000000 ca -ATOM 15 C11 MOL 1 21.658 32.311 57.678 0.000000 ca -ATOM 16 C12 MOL 1 20.258 31.895 58.120 0.000000 c3 -ATOM 17 N3 MOL 1 19.924 30.497 57.785 0.000000 n -ATOM 18 N4 MOL 1 19.431 30.291 56.532 0.000000 n2 -ATOM 19 C13 MOL 1 19.050 29.176 56.024 0.000000 ce -ATOM 20 C14 MOL 1 19.218 27.806 56.711 0.000000 c3 -ATOM 21 S1 MOL 1 19.975 27.761 58.376 0.000000 ss -ATOM 22 C15 MOL 1 20.218 29.529 58.758 0.000000 c -ATOM 23 O3 MOL 1 20.647 29.790 59.885 0.000000 o -ATOM 24 C16 MOL 1 18.389 29.176 54.691 0.000000 ca -ATOM 25 C17 MOL 1 18.243 27.997 53.936 0.000000 ca -ATOM 26 C18 MOL 1 17.569 28.007 52.715 0.000000 ca -ATOM 27 F1 MOL 1 17.424 26.861 52.014 0.000000 f -ATOM 28 C19 MOL 1 17.035 29.193 52.219 0.000000 ca -ATOM 29 C20 MOL 1 17.174 30.372 52.944 0.000000 ca -ATOM 30 F2 MOL 1 16.647 31.525 52.474 0.000000 f -ATOM 31 C21 MOL 1 17.847 30.364 54.164 0.000000 ca -ATOM 32 C22 MOL 1 21.882 32.726 56.362 0.000000 ca -ATOM 33 H1 MOL 1 23.045 34.609 49.301 0.000000 hx -ATOM 34 H2 MOL 1 24.186 35.292 48.132 0.000000 hx -ATOM 35 H3 MOL 1 24.679 35.154 49.857 0.000000 hx -ATOM 36 H4 MOL 1 26.145 32.324 47.576 0.000000 hx -ATOM 37 H5 MOL 1 26.663 33.871 48.342 0.000000 hx -ATOM 38 H6 MOL 1 25.546 33.875 46.926 0.000000 hx -ATOM 39 H7 MOL 1 25.447 31.565 49.690 0.000000 hx -ATOM 40 H8 MOL 1 25.799 33.049 50.595 0.000000 hx -ATOM 41 H9 MOL 1 23.044 31.628 50.365 0.000000 hc -ATOM 42 H10 MOL 1 24.176 31.366 51.660 0.000000 hc -ATOM 43 H11 MOL 1 22.645 33.929 51.189 0.000000 h1 -ATOM 44 H12 MOL 1 22.424 32.788 52.452 0.000000 h1 -ATOM 45 H13 MOL 1 22.466 33.275 54.032 0.000000 hn -ATOM 46 H14 MOL 1 25.215 33.416 56.594 0.000000 ha -ATOM 47 H15 MOL 1 24.809 32.723 58.890 0.000000 ha -ATOM 48 H16 MOL 1 22.561 31.984 59.601 0.000000 ha -ATOM 49 H17 MOL 1 20.121 32.115 59.182 0.000000 h1 -ATOM 50 H18 MOL 1 19.535 32.554 57.636 0.000000 h1 -ATOM 51 H19 MOL 1 19.852 27.163 56.098 0.000000 h1 -ATOM 52 H20 MOL 1 18.247 27.317 56.797 0.000000 h1 -ATOM 53 H21 MOL 1 18.628 27.047 54.275 0.000000 ha -ATOM 54 H22 MOL 1 16.508 29.194 51.277 0.000000 ha -ATOM 55 H23 MOL 1 17.922 31.295 54.707 0.000000 ha -ATOM 56 H24 MOL 1 21.059 32.712 55.661 0.000000 ha -ATOM 57 H25 MOL 1 23.919 32.759 48.312 0.000000 hn -BOND 1 1 2 1 C1 N1 -BOND 2 1 33 1 C1 H1 -BOND 3 1 34 1 C1 H2 -BOND 4 1 35 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 4 1 N1 C3 -BOND 7 2 57 1 N1 H25 -BOND 8 3 36 1 C2 H4 -BOND 9 3 37 1 C2 H5 -BOND 10 3 38 1 C2 H6 -BOND 11 4 5 1 C3 C4 -BOND 12 4 39 1 C3 H7 -BOND 13 4 40 1 C3 H8 -BOND 14 5 6 1 C4 C5 -BOND 15 5 41 1 C4 H9 -BOND 16 5 42 1 C4 H10 -BOND 17 6 7 1 C5 O1 -BOND 18 6 43 1 C5 H11 -BOND 19 6 44 1 C5 H12 -BOND 20 7 8 1 O1 C6 -BOND 21 8 9 2 C6 O2 -BOND 22 8 10 1 C6 N2 -BOND 23 10 11 1 N2 C7 -BOND 24 10 45 1 N2 H13 -BOND 25 11 12 7 C7 C8 -BOND 26 11 32 8 C7 C22 -BOND 27 12 13 8 C8 C9 -BOND 28 12 46 1 C8 H14 -BOND 29 13 14 7 C9 C10 -BOND 30 13 47 1 C9 H15 -BOND 31 14 15 8 C10 C11 -BOND 32 14 48 1 C10 H16 -BOND 33 15 16 1 C11 C12 -BOND 34 15 32 7 C11 C22 -BOND 35 16 17 1 C12 N3 -BOND 36 16 49 1 C12 H17 -BOND 37 16 50 1 C12 H18 -BOND 38 17 18 1 N3 N4 -BOND 39 17 22 1 N3 C15 -BOND 40 18 19 2 N4 C13 -BOND 41 19 20 1 C13 C14 -BOND 42 19 24 1 C13 C16 -BOND 43 20 21 1 C14 S1 -BOND 44 20 51 1 C14 H19 -BOND 45 20 52 1 C14 H20 -BOND 46 21 22 1 S1 C15 -BOND 47 22 23 2 C15 O3 -BOND 48 24 25 7 C16 C17 -BOND 49 24 31 8 C16 C21 -BOND 50 25 26 8 C17 C18 -BOND 51 25 53 1 C17 H21 -BOND 52 26 27 1 C18 F1 -BOND 53 26 28 7 C18 C19 -BOND 54 28 29 8 C19 C20 -BOND 55 28 54 1 C19 H22 -BOND 56 29 30 1 C20 F2 -BOND 57 29 31 7 C20 C21 -BOND 58 31 55 1 C21 H23 -BOND 59 32 56 1 C22 H24 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/ligand.stxff deleted file mode 100644 index c7c093a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/ligand.stxff +++ /dev/null @@ -1,167 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype n2 LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype ce LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ss LJ12_6 32.060 3.5324 0.2824 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan - -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c os harmonic 1.358 372.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n n2 harmonic 1.360 295.30 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm ce n2 harmonic 1.287 507.00 gaff nan nan -bondterm c3 ce harmonic 1.516 250.10 gaff nan nan -bondterm ca ce harmonic 1.476 286.50 gaff nan nan -bondterm c3 ss harmonic 1.839 183.00 gaff nan nan -bondterm c ss harmonic 1.800 204.40 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c os c3 harmonic 115.980 66.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm o c os harmonic 123.250 114.800 gaff nan nan -angleterm ns c os harmonic 109.220 115.500 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n n2 harmonic 121.710 81.800 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm ce n2 n harmonic 117.980 88.700 gaff nan nan -angleterm n c ss harmonic 110.290 82.500 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n n2 harmonic 119.910 85.200 gaff nan nan -angleterm c3 ce n2 harmonic 122.730 83.800 gaff nan nan -angleterm ca ce n2 harmonic 120.720 86.100 gaff nan nan -angleterm ce c3 ss harmonic 110.720 63.300 gaff nan nan -angleterm ce c3 h1 harmonic 109.540 47.500 gaff nan nan -angleterm ca ca ce harmonic 120.820 66.600 gaff nan nan -angleterm c3 ce ca harmonic 119.240 64.500 gaff nan nan -angleterm c ss c3 harmonic 99.160 71.800 gaff nan nan -angleterm h1 c3 ss harmonic 108.760 42.500 gaff nan nan -angleterm o c ss harmonic 123.320 79.000 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os c amber -0.8000 0.0000 0.3830 0.0000 gaff nan nan -dihedralterm o c os c3 amber -1.4000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm ns c os c3 amber 0.0000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n n2 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n n2 ce amber 0.0000 -0.4000 0.0000 0.0000 gaff nan nan -dihedralterm ss c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ce n2 n amber 0.0000 0.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ce n2 n amber 0.0000 0.8000 0.0000 0.0000 gaff nan nan -dihedralterm ss c n n2 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n n2 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ss c3 ce n2 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ce n2 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ce n2 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ce c3 ss c amber 0.0000 0.0000 0.3333 0.0000 gaff nan nan -dihedralterm ca ca ca ce amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ce ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ce c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm n c ss c3 amber 0.0000 3.1000 0.0000 0.0000 gaff nan nan -dihedralterm o c ss c3 amber 0.0000 3.1000 0.0000 0.0000 gaff nan nan -dihedralterm c n n2 ce amber 0.0000 -0.4000 0.0000 0.0000 gaff nan nan -dihedralterm ss c3 ce ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ce ca amber 1.4700 0.0000 -0.3600 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os c amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n n2 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ss c amber 0.0000 0.0000 0.3333 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ns o c os amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n n2 amber 1.1 gaff nan nan -improperterm c3 ca ce n2 amber 1.1 gaff nan nan -improperterm n o c ss amber 10.5 gaff nan nan -improperterm ca ca ca ce amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum.frcmod deleted file mode 100644 index bc57f58..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum.frcmod +++ /dev/null @@ -1,449 +0,0 @@ -Force Field parameters of YENMFPGGDSCGGT-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 32.060 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-ah 232.500 1.538 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -ah-ai 284.800 1.432 -ah-cj 375.900 1.097 -ah-ck 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-cm 527.300 1.013 -ao-ap 378.600 1.398 -ao-bq 378.600 1.398 -ap-aq 378.600 1.398 -ap-cn 395.700 1.086 -aq-av 378.600 1.398 -aq-ct 395.700 1.086 -av-aw 378.600 1.398 -av-cw 395.700 1.086 -aw-ax 250.300 1.516 -aw-bq 378.600 1.398 -ax-ay 263.800 1.462 -ax-da 375.900 1.097 -ax-db 375.900 1.097 -ay-az 295.300 1.360 -ay-bf 356.200 1.379 -az-bb 507.000 1.287 -bb-bc 250.100 1.516 -bb-bh 286.500 1.476 -bc-bd 183.000 1.839 -bc-dc 375.900 1.097 -bc-dd 375.900 1.097 -bd-bf 204.400 1.800 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bp 378.600 1.398 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-dg 395.700 1.086 -bq-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-by 60.100 108.010 -ab-ae-bz 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cj 46.900 109.560 -af-ah-ck 46.900 109.560 -ah-af-cb 46.800 109.800 -ah-af-ci 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-cj 62.400 109.780 -ai-ah-ck 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-cm 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bq 85.600 120.190 -ao-an-cm 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cn 48.700 119.880 -ao-bq-aw 68.800 120.020 -ao-bq-dh 48.700 119.880 -ap-ao-bq 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-ct 48.700 119.880 -aq-ap-cn 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-cw 48.700 119.880 -av-aq-ct 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bq 68.800 120.020 -aw-av-cw 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-da 47.500 109.560 -aw-ax-db 47.500 109.560 -aw-bq-dh 48.700 119.880 -ax-aw-bq 65.600 120.770 -ax-ay-az 81.800 121.710 -ax-ay-bf 65.300 120.690 -ay-ax-da 61.500 108.880 -ay-ax-db 61.500 108.880 -ay-az-bb 88.700 117.980 -ay-bf-bd 82.500 110.290 -ay-bf-bg 113.800 123.050 -az-ay-bf 85.200 119.910 -az-bb-bc 83.800 122.730 -az-bb-bh 86.100 120.720 -bb-bc-bd 63.300 110.720 -bb-bc-dc 47.500 109.540 -bb-bc-dd 47.500 109.540 -bb-bh-bj 66.600 120.820 -bb-bh-bp 66.600 120.820 -bc-bb-bh 64.500 119.240 -bc-bd-bf 71.800 99.160 -bd-bc-dc 42.500 108.760 -bd-bc-dd 42.500 108.760 -bd-bf-bg 79.000 123.320 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bh-bp-bn 68.800 120.020 -bh-bp-dg 48.700 119.880 -bj-bh-bp 68.800 120.020 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bm-bn 68.800 120.020 -bk-bm-df 48.700 119.880 -bl-bk-bm 89.300 118.960 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-df 48.700 119.880 -bn-bp-dg 48.700 119.880 -bo-bn-bp 89.300 118.960 -bs-aa-bt 38.800 109.750 -bs-aa-bu 38.800 109.750 -bt-aa-bu 38.800 109.750 -bv-ad-bw 38.800 109.750 -bv-ad-bx 38.800 109.750 -bw-ad-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cj-ah-ck 38.800 108.460 -da-ax-db 38.800 108.460 -dc-bc-dd 38.800 108.460 - -DIHE -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-an 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-ap 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-bq 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bp 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dc 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dc 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dd 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dd 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-an 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-cn 1.100000 180.000 2.0 -ap-av-aq-ct 1.100000 180.000 2.0 -aq-aw-av-cw 1.100000 180.000 2.0 -av-ax-aw-bq 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bp 1.100000 180.000 2.0 -bh-bk-bj-de 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bk-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bh-bn-bp-dg 1.100000 180.000 2.0 -ao-aw-bq-dh 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.71069 0.14630 -an 1.83522 0.11740 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.90689 0.10780 -ay 1.78522 0.16360 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.90689 0.10780 -bd 1.98249 0.28240 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum.mol2 deleted file mode 100644 index 02eb59e..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -LIG -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.099 34.706 49.048 aa 1 LIG -0.114964 - 2 N1 24.643 33.283 48.789 ab 1 LIG -0.103453 - 3 C2 25.854 33.345 47.829 ad 1 LIG -0.114964 - 4 C3 25.019 32.493 50.069 ae 1 LIG 0.368245 - 5 C4 23.816 32.116 50.960 af 1 LIG -0.087758 - 6 C5 23.188 33.229 51.812 ah 1 LIG 0.207363 - 7 O1 24.211 33.926 52.532 ai 1 LIG -0.500681 - 8 C6 24.401 33.908 53.885 aj 1 LIG 0.848525 - 9 O2 25.447 34.326 54.375 ak 1 LIG -0.592772 - 10 N2 23.292 33.433 54.584 an 1 LIG -0.503630 - 11 C7 23.156 33.125 55.945 ao 1 LIG 0.208680 - 12 C8 24.213 33.126 56.869 ap 1 LIG -0.209600 - 13 C9 23.990 32.724 58.185 aq 1 LIG -0.132452 - 14 C10 22.719 32.312 58.586 av 1 LIG -0.196195 - 15 C11 21.658 32.311 57.678 aw 1 LIG 0.094757 - 16 C12 20.258 31.895 58.120 ax 1 LIG 0.034786 - 17 N3 19.924 30.497 57.785 ay 1 LIG -0.111591 - 18 N4 19.431 30.291 56.532 az 1 LIG -0.399304 - 19 C13 19.050 29.176 56.024 bb 1 LIG 0.198940 - 20 C14 19.218 27.806 56.711 bc 1 LIG -0.067232 - 21 S1 19.975 27.761 58.376 bd 1 LIG -0.213761 - 22 C15 20.218 29.529 58.758 bf 1 LIG 0.679822 - 23 O3 20.647 29.790 59.885 bg 1 LIG -0.560315 - 24 C16 18.389 29.176 54.691 bh 1 LIG 0.136906 - 25 C17 18.243 27.997 53.936 bj 1 LIG -0.264063 - 26 C18 17.569 28.007 52.715 bk 1 LIG 0.228809 - 27 F1 17.424 26.861 52.014 bl 1 LIG -0.153251 - 28 C19 17.035 29.193 52.219 bm 1 LIG -0.271060 - 29 C20 17.174 30.372 52.944 bn 1 LIG 0.228809 - 30 F2 16.647 31.525 52.474 bo 1 LIG -0.153251 - 31 C21 17.847 30.364 54.164 bp 1 LIG -0.264063 - 32 C22 21.882 32.726 56.362 bq 1 LIG -0.270756 - 33 H1 23.045 34.609 49.301 bs 1 LIG 0.116212 - 34 H2 24.186 35.292 48.132 bt 1 LIG 0.116212 - 35 H3 24.679 35.154 49.857 bu 1 LIG 0.116212 - 36 H4 26.145 32.324 47.576 bv 1 LIG 0.116212 - 37 H5 26.663 33.871 48.342 bw 1 LIG 0.116212 - 38 H6 25.546 33.875 46.926 bx 1 LIG 0.116212 - 39 H7 25.447 31.565 49.690 by 1 LIG -0.025628 - 40 H8 25.799 33.049 50.595 bz 1 LIG -0.025628 - 41 H9 23.044 31.628 50.365 cb 1 LIG 0.079587 - 42 H10 24.176 31.366 51.660 ci 1 LIG 0.079587 - 43 H11 22.645 33.929 51.189 cj 1 LIG 0.045593 - 44 H12 22.424 32.788 52.452 ck 1 LIG 0.045593 - 45 H13 22.466 33.275 54.032 cm 1 LIG 0.311839 - 46 H14 25.215 33.416 56.594 cn 1 LIG 0.141064 - 47 H15 24.809 32.723 58.890 ct 1 LIG 0.158411 - 48 H16 22.561 31.984 59.601 cw 1 LIG 0.156122 - 49 H17 20.121 32.115 59.182 da 1 LIG 0.079829 - 50 H18 19.535 32.554 57.636 db 1 LIG 0.079829 - 51 H19 19.852 27.163 56.098 dc 1 LIG 0.114024 - 52 H20 18.247 27.317 56.797 dd 1 LIG 0.114024 - 53 H21 18.628 27.047 54.275 de 1 LIG 0.186351 - 54 H22 16.508 29.194 51.277 df 1 LIG 0.198638 - 55 H23 17.922 31.295 54.707 dg 1 LIG 0.186351 - 56 H24 21.059 32.712 55.661 dh 1 LIG 0.211090 - 57 H25 23.919 32.759 48.312 di 1 LIG 0.215527 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 1 - 44 20 51 1 - 45 20 52 1 - 46 21 22 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum_gaff.frcmod deleted file mode 100644 index bc57f58..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum_gaff.frcmod +++ /dev/null @@ -1,449 +0,0 @@ -Force Field parameters of YENMFPGGDSCGGT-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 32.060 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-ah 232.500 1.538 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -ah-ai 284.800 1.432 -ah-cj 375.900 1.097 -ah-ck 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-cm 527.300 1.013 -ao-ap 378.600 1.398 -ao-bq 378.600 1.398 -ap-aq 378.600 1.398 -ap-cn 395.700 1.086 -aq-av 378.600 1.398 -aq-ct 395.700 1.086 -av-aw 378.600 1.398 -av-cw 395.700 1.086 -aw-ax 250.300 1.516 -aw-bq 378.600 1.398 -ax-ay 263.800 1.462 -ax-da 375.900 1.097 -ax-db 375.900 1.097 -ay-az 295.300 1.360 -ay-bf 356.200 1.379 -az-bb 507.000 1.287 -bb-bc 250.100 1.516 -bb-bh 286.500 1.476 -bc-bd 183.000 1.839 -bc-dc 375.900 1.097 -bc-dd 375.900 1.097 -bd-bf 204.400 1.800 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bp 378.600 1.398 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-dg 395.700 1.086 -bq-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-by 60.100 108.010 -ab-ae-bz 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cj 46.900 109.560 -af-ah-ck 46.900 109.560 -ah-af-cb 46.800 109.800 -ah-af-ci 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-cj 62.400 109.780 -ai-ah-ck 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-cm 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bq 85.600 120.190 -ao-an-cm 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cn 48.700 119.880 -ao-bq-aw 68.800 120.020 -ao-bq-dh 48.700 119.880 -ap-ao-bq 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-ct 48.700 119.880 -aq-ap-cn 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-cw 48.700 119.880 -av-aq-ct 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bq 68.800 120.020 -aw-av-cw 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-da 47.500 109.560 -aw-ax-db 47.500 109.560 -aw-bq-dh 48.700 119.880 -ax-aw-bq 65.600 120.770 -ax-ay-az 81.800 121.710 -ax-ay-bf 65.300 120.690 -ay-ax-da 61.500 108.880 -ay-ax-db 61.500 108.880 -ay-az-bb 88.700 117.980 -ay-bf-bd 82.500 110.290 -ay-bf-bg 113.800 123.050 -az-ay-bf 85.200 119.910 -az-bb-bc 83.800 122.730 -az-bb-bh 86.100 120.720 -bb-bc-bd 63.300 110.720 -bb-bc-dc 47.500 109.540 -bb-bc-dd 47.500 109.540 -bb-bh-bj 66.600 120.820 -bb-bh-bp 66.600 120.820 -bc-bb-bh 64.500 119.240 -bc-bd-bf 71.800 99.160 -bd-bc-dc 42.500 108.760 -bd-bc-dd 42.500 108.760 -bd-bf-bg 79.000 123.320 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bh-bp-bn 68.800 120.020 -bh-bp-dg 48.700 119.880 -bj-bh-bp 68.800 120.020 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bm-bn 68.800 120.020 -bk-bm-df 48.700 119.880 -bl-bk-bm 89.300 118.960 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-df 48.700 119.880 -bn-bp-dg 48.700 119.880 -bo-bn-bp 89.300 118.960 -bs-aa-bt 38.800 109.750 -bs-aa-bu 38.800 109.750 -bt-aa-bu 38.800 109.750 -bv-ad-bw 38.800 109.750 -bv-ad-bx 38.800 109.750 -bw-ad-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cj-ah-ck 38.800 108.460 -da-ax-db 38.800 108.460 -dc-bc-dd 38.800 108.460 - -DIHE -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-an 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-ap 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-bq 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bp 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dc 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dc 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dd 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dd 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-an 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-cn 1.100000 180.000 2.0 -ap-av-aq-ct 1.100000 180.000 2.0 -aq-aw-av-cw 1.100000 180.000 2.0 -av-ax-aw-bq 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bp 1.100000 180.000 2.0 -bh-bk-bj-de 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bk-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bh-bn-bp-dg 1.100000 180.000 2.0 -ao-aw-bq-dh 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.71069 0.14630 -an 1.83522 0.11740 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.90689 0.10780 -ay 1.78522 0.16360 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.90689 0.10780 -bd 1.98249 0.28240 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum_stxat.mol2 deleted file mode 100644 index cd0bde3..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum_stxat.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -LIG -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.099 34.706 49.048 c3 1 LIG -0.114964 - 2 N1 24.643 33.283 48.789 nx 1 LIG -0.103453 - 3 C2 25.854 33.345 47.829 c3 1 LIG -0.114964 - 4 C3 25.019 32.493 50.069 c3 1 LIG 0.368245 - 5 C4 23.816 32.116 50.960 c3 1 LIG -0.087758 - 6 C5 23.188 33.229 51.812 c3 1 LIG 0.207363 - 7 O1 24.211 33.926 52.532 os 1 LIG -0.500681 - 8 C6 24.401 33.908 53.885 c 1 LIG 0.848525 - 9 O2 25.447 34.326 54.375 o 1 LIG -0.592772 - 10 N2 23.292 33.433 54.584 ns 1 LIG -0.503630 - 11 C7 23.156 33.125 55.945 ca 1 LIG 0.208680 - 12 C8 24.213 33.126 56.869 ca 1 LIG -0.209600 - 13 C9 23.990 32.724 58.185 ca 1 LIG -0.132452 - 14 C10 22.719 32.312 58.586 ca 1 LIG -0.196195 - 15 C11 21.658 32.311 57.678 ca 1 LIG 0.094757 - 16 C12 20.258 31.895 58.120 c3 1 LIG 0.034786 - 17 N3 19.924 30.497 57.785 n 1 LIG -0.111591 - 18 N4 19.431 30.291 56.532 n2 1 LIG -0.399304 - 19 C13 19.050 29.176 56.024 ce 1 LIG 0.198940 - 20 C14 19.218 27.806 56.711 c3 1 LIG -0.067232 - 21 S1 19.975 27.761 58.376 ss 1 LIG -0.213761 - 22 C15 20.218 29.529 58.758 c 1 LIG 0.679822 - 23 O3 20.647 29.790 59.885 o 1 LIG -0.560315 - 24 C16 18.389 29.176 54.691 ca 1 LIG 0.136906 - 25 C17 18.243 27.997 53.936 ca 1 LIG -0.264063 - 26 C18 17.569 28.007 52.715 ca 1 LIG 0.228809 - 27 F1 17.424 26.861 52.014 f 1 LIG -0.153251 - 28 C19 17.035 29.193 52.219 ca 1 LIG -0.271060 - 29 C20 17.174 30.372 52.944 ca 1 LIG 0.228809 - 30 F2 16.647 31.525 52.474 f 1 LIG -0.153251 - 31 C21 17.847 30.364 54.164 ca 1 LIG -0.264063 - 32 C22 21.882 32.726 56.362 ca 1 LIG -0.270756 - 33 H1 23.045 34.609 49.301 hx 1 LIG 0.116212 - 34 H2 24.186 35.292 48.132 hx 1 LIG 0.116212 - 35 H3 24.679 35.154 49.857 hx 1 LIG 0.116212 - 36 H4 26.145 32.324 47.576 hx 1 LIG 0.116212 - 37 H5 26.663 33.871 48.342 hx 1 LIG 0.116212 - 38 H6 25.546 33.875 46.926 hx 1 LIG 0.116212 - 39 H7 25.447 31.565 49.690 hx 1 LIG -0.025628 - 40 H8 25.799 33.049 50.595 hx 1 LIG -0.025628 - 41 H9 23.044 31.628 50.365 hc 1 LIG 0.079587 - 42 H10 24.176 31.366 51.660 hc 1 LIG 0.079587 - 43 H11 22.645 33.929 51.189 h1 1 LIG 0.045593 - 44 H12 22.424 32.788 52.452 h1 1 LIG 0.045593 - 45 H13 22.466 33.275 54.032 hn 1 LIG 0.311839 - 46 H14 25.215 33.416 56.594 ha 1 LIG 0.141064 - 47 H15 24.809 32.723 58.890 ha 1 LIG 0.158411 - 48 H16 22.561 31.984 59.601 ha 1 LIG 0.156122 - 49 H17 20.121 32.115 59.182 h1 1 LIG 0.079829 - 50 H18 19.535 32.554 57.636 h1 1 LIG 0.079829 - 51 H19 19.852 27.163 56.098 h1 1 LIG 0.114024 - 52 H20 18.247 27.317 56.797 h1 1 LIG 0.114024 - 53 H21 18.628 27.047 54.275 ha 1 LIG 0.186351 - 54 H22 16.508 29.194 51.277 ha 1 LIG 0.198638 - 55 H23 17.922 31.295 54.707 ha 1 LIG 0.186351 - 56 H24 21.059 32.712 55.661 ha 1 LIG 0.211090 - 57 H25 23.919 32.759 48.312 hn 1 LIG 0.215527 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 1 - 44 20 51 1 - 45 20 52 1 - 46 21 22 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum_sybyl.mol2 deleted file mode 100644 index f05fc92..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402742-23/vacuum_sybyl.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -LIG -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.099 34.706 49.048 C.aa 1 LIG -0.114964 - 2 N1 24.643 33.283 48.789 N.ab 1 LIG -0.103453 - 3 C2 25.854 33.345 47.829 C.ad 1 LIG -0.114964 - 4 C3 25.019 32.493 50.069 C.ae 1 LIG 0.368245 - 5 C4 23.816 32.116 50.960 C.af 1 LIG -0.087758 - 6 C5 23.188 33.229 51.812 C.ah 1 LIG 0.207363 - 7 O1 24.211 33.926 52.532 O.ai 1 LIG -0.500681 - 8 C6 24.401 33.908 53.885 C.aj 1 LIG 0.848525 - 9 O2 25.447 34.326 54.375 O.ak 1 LIG -0.592772 - 10 N2 23.292 33.433 54.584 N.an 1 LIG -0.503630 - 11 C7 23.156 33.125 55.945 C.ao 1 LIG 0.208680 - 12 C8 24.213 33.126 56.869 C.ap 1 LIG -0.209600 - 13 C9 23.990 32.724 58.185 C.aq 1 LIG -0.132452 - 14 C10 22.719 32.312 58.586 C.av 1 LIG -0.196195 - 15 C11 21.658 32.311 57.678 C.aw 1 LIG 0.094757 - 16 C12 20.258 31.895 58.120 C.ax 1 LIG 0.034786 - 17 N3 19.924 30.497 57.785 N.ay 1 LIG -0.111591 - 18 N4 19.431 30.291 56.532 N.az 1 LIG -0.399304 - 19 C13 19.050 29.176 56.024 C.bb 1 LIG 0.198940 - 20 C14 19.218 27.806 56.711 C.bc 1 LIG -0.067232 - 21 S1 19.975 27.761 58.376 S.bd 1 LIG -0.213761 - 22 C15 20.218 29.529 58.758 C.bf 1 LIG 0.679822 - 23 O3 20.647 29.790 59.885 O.bg 1 LIG -0.560315 - 24 C16 18.389 29.176 54.691 C.bh 1 LIG 0.136906 - 25 C17 18.243 27.997 53.936 C.bj 1 LIG -0.264063 - 26 C18 17.569 28.007 52.715 C.bk 1 LIG 0.228809 - 27 F1 17.424 26.861 52.014 F.bl 1 LIG -0.153251 - 28 C19 17.035 29.193 52.219 C.bm 1 LIG -0.271060 - 29 C20 17.174 30.372 52.944 C.bn 1 LIG 0.228809 - 30 F2 16.647 31.525 52.474 F.bo 1 LIG -0.153251 - 31 C21 17.847 30.364 54.164 C.bp 1 LIG -0.264063 - 32 C22 21.882 32.726 56.362 C.bq 1 LIG -0.270756 - 33 H1 23.045 34.609 49.301 H.bs 1 LIG 0.116212 - 34 H2 24.186 35.292 48.132 H.bt 1 LIG 0.116212 - 35 H3 24.679 35.154 49.857 H.bu 1 LIG 0.116212 - 36 H4 26.145 32.324 47.576 H.bv 1 LIG 0.116212 - 37 H5 26.663 33.871 48.342 H.bw 1 LIG 0.116212 - 38 H6 25.546 33.875 46.926 H.bx 1 LIG 0.116212 - 39 H7 25.447 31.565 49.690 H.by 1 LIG -0.025628 - 40 H8 25.799 33.049 50.595 H.bz 1 LIG -0.025628 - 41 H9 23.044 31.628 50.365 H.cb 1 LIG 0.079587 - 42 H10 24.176 31.366 51.660 H.ci 1 LIG 0.079587 - 43 H11 22.645 33.929 51.189 H.cj 1 LIG 0.045593 - 44 H12 22.424 32.788 52.452 H.ck 1 LIG 0.045593 - 45 H13 22.466 33.275 54.032 H.cm 1 LIG 0.311839 - 46 H14 25.215 33.416 56.594 H.cn 1 LIG 0.141064 - 47 H15 24.809 32.723 58.890 H.ct 1 LIG 0.158411 - 48 H16 22.561 31.984 59.601 H.cw 1 LIG 0.156122 - 49 H17 20.121 32.115 59.182 H.da 1 LIG 0.079829 - 50 H18 19.535 32.554 57.636 H.db 1 LIG 0.079829 - 51 H19 19.852 27.163 56.098 H.dc 1 LIG 0.114024 - 52 H20 18.247 27.317 56.797 H.dd 1 LIG 0.114024 - 53 H21 18.628 27.047 54.275 H.de 1 LIG 0.186351 - 54 H22 16.508 29.194 51.277 H.df 1 LIG 0.198638 - 55 H23 17.922 31.295 54.707 H.dg 1 LIG 0.186351 - 56 H24 21.059 32.712 55.661 H.dh 1 LIG 0.211090 - 57 H25 23.919 32.759 48.312 H.di 1 LIG 0.215527 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 1 - 44 20 51 1 - 45 20 52 1 - 46 21 22 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L1.frcmod deleted file mode 100644 index e824018..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L1.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of DZAVNSDHPJBMQG-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-ah 232.500 1.538 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -ah-ai 284.800 1.432 -ah-cj 375.900 1.097 -ah-ck 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-cm 527.300 1.013 -ao-ap 378.600 1.398 -ao-bq 378.600 1.398 -ap-aq 378.600 1.398 -ap-cn 395.700 1.086 -aq-av 378.600 1.398 -aq-ct 395.700 1.086 -av-aw 378.600 1.398 -av-cw 395.700 1.086 -aw-ax 250.300 1.516 -aw-bq 378.600 1.398 -ax-ay 263.800 1.462 -ax-da 375.900 1.097 -ax-db 375.900 1.097 -ay-az 295.900 1.360 -ay-bf 356.200 1.379 -az-bb 450.700 1.317 -bb-bc 340.200 1.428 -bb-bh 308.200 1.456 -bc-bd 416.100 1.373 -bc-dc 400.100 1.084 -bd-bf 295.400 1.468 -bd-dd 400.100 1.084 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bp 378.600 1.398 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-dg 395.700 1.086 -bq-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-by 60.100 108.010 -ab-ae-bz 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cj 46.900 109.560 -af-ah-ck 46.900 109.560 -ah-af-cb 46.800 109.800 -ah-af-ci 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-cj 62.400 109.780 -ai-ah-ck 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-cm 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bq 85.600 120.190 -ao-an-cm 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cn 48.700 119.880 -ao-bq-aw 68.800 120.020 -ao-bq-dh 48.700 119.880 -ap-ao-bq 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-ct 48.700 119.880 -aq-ap-cn 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-cw 48.700 119.880 -av-aq-ct 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bq 68.800 120.020 -aw-av-cw 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-da 47.500 109.560 -aw-ax-db 47.500 109.560 -aw-bq-dh 48.700 119.880 -ax-aw-bq 65.600 120.770 -ax-ay-az 84.100 115.280 -ax-ay-bf 65.300 120.690 -ay-ax-da 61.500 108.880 -ay-ax-db 61.500 108.880 -ay-az-bb 88.100 117.190 -ay-bf-bd 87.100 112.700 -ay-bf-bg 113.800 123.050 -az-ay-bf 83.500 124.860 -az-bb-bc 90.300 112.560 -az-bb-bh 85.300 123.240 -bb-bc-bd 70.300 114.190 -bb-bc-dc 47.600 121.070 -bb-bh-bj 67.100 120.790 -bb-bh-bp 67.100 120.790 -bc-bb-bh 69.300 111.040 -bc-bd-bf 67.200 121.350 -bc-bd-dd 49.000 121.760 -bd-bc-dc 49.000 121.760 -bd-bf-bg 86.700 123.930 -bf-bd-dd 47.400 116.640 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bh-bp-bn 68.800 120.020 -bh-bp-dg 48.700 119.880 -bj-bh-bp 68.800 120.020 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bm-bn 68.800 120.020 -bk-bm-df 48.700 119.880 -bl-bk-bm 89.300 118.960 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-df 48.700 119.880 -bn-bp-dg 48.700 119.880 -bo-bn-bp 89.300 118.960 -bs-aa-bt 38.800 109.750 -bs-aa-bu 38.800 109.750 -bt-aa-bu 38.800 109.750 -bv-ad-bw 38.800 109.750 -bv-ad-bx 38.800 109.750 -bw-ad-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cj-ah-ck 38.800 108.460 -da-ax-db 38.800 108.460 - -DIHE -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-an 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-ap 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-bq 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-dd 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dd 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bc-bd-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-an 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-cn 1.100000 180.000 2.0 -ap-av-aq-ct 1.100000 180.000 2.0 -aq-aw-av-cw 1.100000 180.000 2.0 -av-ax-aw-bq 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -bb-bd-bc-dc 1.100000 180.000 2.0 -bc-bf-bd-dd 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bp 1.100000 180.000 2.0 -bh-bk-bj-de 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bk-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bh-bn-bp-dg 1.100000 180.000 2.0 -ao-aw-bq-dh 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.71069 0.14630 -an 1.83522 0.11740 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.90689 0.10780 -ay 1.78522 0.16360 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L1.mol2 deleted file mode 100644 index 4a70322..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L1.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -L1 -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.131 31.299 47.829 aa 1 L1 -0.170326 - 2 N1 25.047 32.289 48.580 ab 1 L1 -0.147700 - 3 C2 25.123 33.664 47.885 ad 1 L1 -0.170326 - 4 C3 24.762 32.367 50.099 ae 1 L1 0.121805 - 5 C4 23.402 33.023 50.422 af 1 L1 -0.082639 - 6 C5 23.128 33.078 51.926 ah 1 L1 0.208018 - 7 O1 24.163 33.826 52.570 ai 1 L1 -0.496290 - 8 C6 24.352 33.886 53.918 aj 1 L1 0.849002 - 9 O2 25.403 34.326 54.378 ak 1 L1 -0.609006 - 10 N2 23.248 33.427 54.643 an 1 L1 -0.502542 - 11 C7 23.137 33.125 56.009 ao 1 L1 0.208503 - 12 C8 24.214 33.125 56.909 ap 1 L1 -0.212060 - 13 C9 24.025 32.706 58.225 aq 1 L1 -0.132360 - 14 C10 22.770 32.271 58.652 av 1 L1 -0.197424 - 15 C11 21.686 32.274 57.770 aw 1 L1 0.093537 - 16 C12 20.302 31.840 58.250 ax 1 L1 0.027711 - 17 N3 19.963 30.448 57.903 ay 1 L1 0.044789 - 18 N4 19.446 30.240 56.619 az 1 L1 -0.387303 - 19 C13 19.131 29.066 56.170 bb 1 L1 0.216048 - 20 C14 19.374 27.950 57.077 bc 1 L1 -0.096495 - 21 C15 19.877 28.144 58.318 bd 1 L1 -0.195369 - 22 C16 20.210 29.457 58.833 bf 1 L1 0.559309 - 23 O3 20.646 29.621 59.975 bg 1 L1 -0.629360 - 24 C17 18.550 28.855 54.817 bh 1 L1 0.115540 - 25 C18 18.082 27.599 54.383 bj 1 L1 -0.265989 - 26 C19 17.507 27.441 53.122 bk 1 L1 0.227261 - 27 F1 17.047 26.230 52.738 bl 1 L1 -0.154946 - 28 C20 17.403 28.530 52.262 bm 1 L1 -0.272692 - 29 C21 17.867 29.778 52.665 bn 1 L1 0.227261 - 30 F2 17.761 30.842 51.837 bo 1 L1 -0.154946 - 31 C22 18.436 29.938 53.928 bp 1 L1 -0.265989 - 32 C23 21.875 32.714 56.455 bq 1 L1 -0.271690 - 33 H1 24.188 30.338 48.346 bs 1 L1 0.137035 - 34 H2 24.515 31.212 46.812 bt 1 L1 0.137035 - 35 H3 23.115 31.697 47.831 bu 1 L1 0.137035 - 36 H4 25.811 34.289 48.458 bv 1 L1 0.137035 - 37 H5 24.121 34.094 47.852 bw 1 L1 0.137035 - 38 H6 25.505 33.494 46.877 bx 1 L1 0.137035 - 39 H7 24.831 31.341 50.468 by 1 L1 0.067247 - 40 H8 25.602 32.926 50.516 bz 1 L1 0.067247 - 41 H9 23.363 34.040 50.028 cb 1 L1 0.077487 - 42 H10 22.589 32.474 49.946 ci 1 L1 0.077487 - 43 H11 22.163 33.546 52.119 cj 1 L1 0.045627 - 44 H12 23.089 32.063 52.332 ck 1 L1 0.045627 - 45 H13 22.415 33.252 54.102 cm 1 L1 0.318488 - 46 H14 25.209 33.424 56.612 cn 1 L1 0.189407 - 47 H15 24.863 32.706 58.909 ct 1 L1 0.160669 - 48 H16 22.641 31.926 59.669 cw 1 L1 0.155978 - 49 H17 20.214 32.030 59.322 da 1 L1 0.086909 - 50 H18 19.558 32.504 57.803 db 1 L1 0.086909 - 51 H19 19.173 26.929 56.792 dc 1 L1 0.123964 - 52 H20 20.056 27.294 58.960 dd 1 L1 0.138345 - 53 H21 18.126 26.726 55.011 de 1 L1 0.185220 - 54 H22 16.959 28.405 51.286 df 1 L1 0.196400 - 55 H23 18.779 30.923 54.207 dg 1 L1 0.185220 - 56 H24 21.035 32.700 55.773 dh 1 L1 0.180938 - 57 H25 25.989 31.898 48.530 di 1 L1 0.305291 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 2 - 44 20 51 1 - 45 21 22 1 - 46 21 52 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L2.frcmod deleted file mode 100644 index e824018..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L2.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of DZAVNSDHPJBMQG-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-ah 232.500 1.538 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -ah-ai 284.800 1.432 -ah-cj 375.900 1.097 -ah-ck 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-cm 527.300 1.013 -ao-ap 378.600 1.398 -ao-bq 378.600 1.398 -ap-aq 378.600 1.398 -ap-cn 395.700 1.086 -aq-av 378.600 1.398 -aq-ct 395.700 1.086 -av-aw 378.600 1.398 -av-cw 395.700 1.086 -aw-ax 250.300 1.516 -aw-bq 378.600 1.398 -ax-ay 263.800 1.462 -ax-da 375.900 1.097 -ax-db 375.900 1.097 -ay-az 295.900 1.360 -ay-bf 356.200 1.379 -az-bb 450.700 1.317 -bb-bc 340.200 1.428 -bb-bh 308.200 1.456 -bc-bd 416.100 1.373 -bc-dc 400.100 1.084 -bd-bf 295.400 1.468 -bd-dd 400.100 1.084 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bp 378.600 1.398 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-dg 395.700 1.086 -bq-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-by 60.100 108.010 -ab-ae-bz 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cj 46.900 109.560 -af-ah-ck 46.900 109.560 -ah-af-cb 46.800 109.800 -ah-af-ci 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-cj 62.400 109.780 -ai-ah-ck 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-cm 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bq 85.600 120.190 -ao-an-cm 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cn 48.700 119.880 -ao-bq-aw 68.800 120.020 -ao-bq-dh 48.700 119.880 -ap-ao-bq 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-ct 48.700 119.880 -aq-ap-cn 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-cw 48.700 119.880 -av-aq-ct 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bq 68.800 120.020 -aw-av-cw 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-da 47.500 109.560 -aw-ax-db 47.500 109.560 -aw-bq-dh 48.700 119.880 -ax-aw-bq 65.600 120.770 -ax-ay-az 84.100 115.280 -ax-ay-bf 65.300 120.690 -ay-ax-da 61.500 108.880 -ay-ax-db 61.500 108.880 -ay-az-bb 88.100 117.190 -ay-bf-bd 87.100 112.700 -ay-bf-bg 113.800 123.050 -az-ay-bf 83.500 124.860 -az-bb-bc 90.300 112.560 -az-bb-bh 85.300 123.240 -bb-bc-bd 70.300 114.190 -bb-bc-dc 47.600 121.070 -bb-bh-bj 67.100 120.790 -bb-bh-bp 67.100 120.790 -bc-bb-bh 69.300 111.040 -bc-bd-bf 67.200 121.350 -bc-bd-dd 49.000 121.760 -bd-bc-dc 49.000 121.760 -bd-bf-bg 86.700 123.930 -bf-bd-dd 47.400 116.640 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bh-bp-bn 68.800 120.020 -bh-bp-dg 48.700 119.880 -bj-bh-bp 68.800 120.020 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bm-bn 68.800 120.020 -bk-bm-df 48.700 119.880 -bl-bk-bm 89.300 118.960 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-df 48.700 119.880 -bn-bp-dg 48.700 119.880 -bo-bn-bp 89.300 118.960 -bs-aa-bt 38.800 109.750 -bs-aa-bu 38.800 109.750 -bt-aa-bu 38.800 109.750 -bv-ad-bw 38.800 109.750 -bv-ad-bx 38.800 109.750 -bw-ad-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cj-ah-ck 38.800 108.460 -da-ax-db 38.800 108.460 - -DIHE -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 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0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L2.mol2 deleted file mode 100644 index c37e690..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/L2.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -L2 -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.131 31.299 47.829 aa 1 L2 -0.170326 - 2 N1 25.047 32.289 48.580 ab 1 L2 -0.147700 - 3 C2 25.123 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L2 0.115540 - 25 C18 18.082 27.599 54.383 bj 1 L2 -0.265989 - 26 C19 17.507 27.441 53.122 bk 1 L2 0.227261 - 27 F1 17.047 26.230 52.738 bl 1 L2 -0.154946 - 28 C20 17.403 28.530 52.262 bm 1 L2 -0.272692 - 29 C21 17.867 29.778 52.665 bn 1 L2 0.227261 - 30 F2 17.761 30.842 51.837 bo 1 L2 -0.154946 - 31 C22 18.436 29.938 53.928 bp 1 L2 -0.265989 - 32 C23 21.875 32.714 56.455 bq 1 L2 -0.271690 - 33 H1 24.188 30.338 48.346 bs 1 L2 0.137035 - 34 H2 24.515 31.212 46.812 bt 1 L2 0.137035 - 35 H3 23.115 31.697 47.831 bu 1 L2 0.137035 - 36 H4 25.811 34.289 48.458 bv 1 L2 0.137035 - 37 H5 24.121 34.094 47.852 bw 1 L2 0.137035 - 38 H6 25.505 33.494 46.877 bx 1 L2 0.137035 - 39 H7 24.831 31.341 50.468 by 1 L2 0.067247 - 40 H8 25.602 32.926 50.516 bz 1 L2 0.067247 - 41 H9 23.363 34.040 50.028 cb 1 L2 0.077487 - 42 H10 22.589 32.474 49.946 ci 1 L2 0.077487 - 43 H11 22.163 33.546 52.119 cj 1 L2 0.045627 - 44 H12 23.089 32.063 52.332 ck 1 L2 0.045627 - 45 H13 22.415 33.252 54.102 cm 1 L2 0.318488 - 46 H14 25.209 33.424 56.612 cn 1 L2 0.189407 - 47 H15 24.863 32.706 58.909 ct 1 L2 0.160669 - 48 H16 22.641 31.926 59.669 cw 1 L2 0.155978 - 49 H17 20.214 32.030 59.322 da 1 L2 0.086909 - 50 H18 19.558 32.504 57.803 db 1 L2 0.086909 - 51 H19 19.173 26.929 56.792 dc 1 L2 0.123964 - 52 H20 20.056 27.294 58.960 dd 1 L2 0.138345 - 53 H21 18.126 26.726 55.011 de 1 L2 0.185220 - 54 H22 16.959 28.405 51.286 df 1 L2 0.196400 - 55 H23 18.779 30.923 54.207 dg 1 L2 0.185220 - 56 H24 21.035 32.700 55.773 dh 1 L2 0.180938 - 57 H25 25.989 31.898 48.530 di 1 L2 0.305291 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 2 - 44 20 51 1 - 45 21 22 1 - 46 21 52 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/leaprc_header deleted file mode 100644 index e124762..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/leaprc_header +++ /dev/null @@ -1,60 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "O" "sp3" } - { "aj" "C" "sp2" } - { "ak" "O" "sp2" } - { "an" "N" "sp3" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp3" } - { "ay" "N" "sp3" } - { "az" "N" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "O" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "F" "sp3" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "F" "sp3" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/ligand.ac deleted file mode 100644 index 29779d5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/ligand.ac +++ /dev/null @@ -1,118 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H25 C23 N4 O3 F2 -ATOM 1 C1 MOL 1 24.131 31.299 47.829 0.000000 c3 -ATOM 2 N1 MOL 1 25.047 32.289 48.580 0.000000 nx -ATOM 3 C2 MOL 1 25.123 33.664 47.885 0.000000 c3 -ATOM 4 C3 MOL 1 24.762 32.367 50.099 0.000000 c3 -ATOM 5 C4 MOL 1 23.402 33.023 50.422 0.000000 c3 -ATOM 6 C5 MOL 1 23.128 33.078 51.926 0.000000 c3 -ATOM 7 O1 MOL 1 24.163 33.826 52.570 0.000000 os -ATOM 8 C6 MOL 1 24.352 33.886 53.918 0.000000 c -ATOM 9 O2 MOL 1 25.403 34.326 54.378 0.000000 o -ATOM 10 N2 MOL 1 23.248 33.427 54.643 0.000000 ns -ATOM 11 C7 MOL 1 23.137 33.125 56.009 0.000000 ca -ATOM 12 C8 MOL 1 24.214 33.125 56.909 0.000000 ca -ATOM 13 C9 MOL 1 24.025 32.706 58.225 0.000000 ca -ATOM 14 C10 MOL 1 22.770 32.271 58.652 0.000000 ca -ATOM 15 C11 MOL 1 21.686 32.274 57.770 0.000000 ca -ATOM 16 C12 MOL 1 20.302 31.840 58.250 0.000000 c3 -ATOM 17 N3 MOL 1 19.963 30.448 57.903 0.000000 n -ATOM 18 N4 MOL 1 19.446 30.240 56.619 0.000000 nc -ATOM 19 C13 MOL 1 19.131 29.066 56.170 0.000000 cd -ATOM 20 C14 MOL 1 19.374 27.950 57.077 0.000000 cd -ATOM 21 C15 MOL 1 19.877 28.144 58.318 0.000000 cc -ATOM 22 C16 MOL 1 20.210 29.457 58.833 0.000000 c -ATOM 23 O3 MOL 1 20.646 29.621 59.975 0.000000 o -ATOM 24 C17 MOL 1 18.550 28.855 54.817 0.000000 ca -ATOM 25 C18 MOL 1 18.082 27.599 54.383 0.000000 ca -ATOM 26 C19 MOL 1 17.507 27.441 53.122 0.000000 ca -ATOM 27 F1 MOL 1 17.047 26.230 52.738 0.000000 f -ATOM 28 C20 MOL 1 17.403 28.530 52.262 0.000000 ca -ATOM 29 C21 MOL 1 17.867 29.778 52.665 0.000000 ca -ATOM 30 F2 MOL 1 17.761 30.842 51.837 0.000000 f -ATOM 31 C22 MOL 1 18.436 29.938 53.928 0.000000 ca -ATOM 32 C23 MOL 1 21.875 32.714 56.455 0.000000 ca -ATOM 33 H1 MOL 1 24.188 30.338 48.346 0.000000 hx -ATOM 34 H2 MOL 1 24.515 31.212 46.812 0.000000 hx -ATOM 35 H3 MOL 1 23.115 31.697 47.831 0.000000 hx -ATOM 36 H4 MOL 1 25.811 34.289 48.458 0.000000 hx -ATOM 37 H5 MOL 1 24.121 34.094 47.852 0.000000 hx -ATOM 38 H6 MOL 1 25.505 33.494 46.877 0.000000 hx -ATOM 39 H7 MOL 1 24.831 31.341 50.468 0.000000 hx -ATOM 40 H8 MOL 1 25.602 32.926 50.516 0.000000 hx -ATOM 41 H9 MOL 1 23.363 34.040 50.028 0.000000 hc -ATOM 42 H10 MOL 1 22.589 32.474 49.946 0.000000 hc -ATOM 43 H11 MOL 1 22.163 33.546 52.119 0.000000 h1 -ATOM 44 H12 MOL 1 23.089 32.063 52.332 0.000000 h1 -ATOM 45 H13 MOL 1 22.415 33.252 54.102 0.000000 hn -ATOM 46 H14 MOL 1 25.209 33.424 56.612 0.000000 ha -ATOM 47 H15 MOL 1 24.863 32.706 58.909 0.000000 ha -ATOM 48 H16 MOL 1 22.641 31.926 59.669 0.000000 ha -ATOM 49 H17 MOL 1 20.214 32.030 59.322 0.000000 h1 -ATOM 50 H18 MOL 1 19.558 32.504 57.803 0.000000 h1 -ATOM 51 H19 MOL 1 19.173 26.929 56.792 0.000000 ha -ATOM 52 H20 MOL 1 20.056 27.294 58.960 0.000000 ha -ATOM 53 H21 MOL 1 18.126 26.726 55.011 0.000000 ha -ATOM 54 H22 MOL 1 16.959 28.405 51.286 0.000000 ha -ATOM 55 H23 MOL 1 18.779 30.923 54.207 0.000000 ha -ATOM 56 H24 MOL 1 21.035 32.700 55.773 0.000000 ha -ATOM 57 H25 MOL 1 25.989 31.898 48.530 0.000000 hn -BOND 1 1 2 1 C1 N1 -BOND 2 1 33 1 C1 H1 -BOND 3 1 34 1 C1 H2 -BOND 4 1 35 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 4 1 N1 C3 -BOND 7 2 57 1 N1 H25 -BOND 8 3 36 1 C2 H4 -BOND 9 3 37 1 C2 H5 -BOND 10 3 38 1 C2 H6 -BOND 11 4 5 1 C3 C4 -BOND 12 4 39 1 C3 H7 -BOND 13 4 40 1 C3 H8 -BOND 14 5 6 1 C4 C5 -BOND 15 5 41 1 C4 H9 -BOND 16 5 42 1 C4 H10 -BOND 17 6 7 1 C5 O1 -BOND 18 6 43 1 C5 H11 -BOND 19 6 44 1 C5 H12 -BOND 20 7 8 1 O1 C6 -BOND 21 8 9 2 C6 O2 -BOND 22 8 10 1 C6 N2 -BOND 23 10 11 1 N2 C7 -BOND 24 10 45 1 N2 H13 -BOND 25 11 12 7 C7 C8 -BOND 26 11 32 8 C7 C23 -BOND 27 12 13 8 C8 C9 -BOND 28 12 46 1 C8 H14 -BOND 29 13 14 7 C9 C10 -BOND 30 13 47 1 C9 H15 -BOND 31 14 15 8 C10 C11 -BOND 32 14 48 1 C10 H16 -BOND 33 15 16 1 C11 C12 -BOND 34 15 32 7 C11 C23 -BOND 35 16 17 1 C12 N3 -BOND 36 16 49 1 C12 H17 -BOND 37 16 50 1 C12 H18 -BOND 38 17 18 1 N3 N4 -BOND 39 17 22 1 N3 C16 -BOND 40 18 19 2 N4 C13 -BOND 41 19 20 1 C13 C14 -BOND 42 19 24 1 C13 C17 -BOND 43 20 21 2 C14 C15 -BOND 44 20 51 1 C14 H19 -BOND 45 21 22 1 C15 C16 -BOND 46 21 52 1 C15 H20 -BOND 47 22 23 2 C16 O3 -BOND 48 24 25 7 C17 C18 -BOND 49 24 31 8 C17 C22 -BOND 50 25 26 8 C18 C19 -BOND 51 25 53 1 C18 H21 -BOND 52 26 27 1 C19 F1 -BOND 53 26 28 7 C19 C20 -BOND 54 28 29 8 C20 C21 -BOND 55 28 54 1 C20 H22 -BOND 56 29 30 1 C21 F2 -BOND 57 29 31 7 C21 C22 -BOND 58 31 55 1 C22 H23 -BOND 59 32 56 1 C23 H24 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/ligand.stxff deleted file mode 100644 index 4301d9d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/ligand.stxff +++ /dev/null @@ -1,177 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan - -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c os harmonic 1.358 372.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c os c3 harmonic 115.980 66.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm o c os harmonic 123.250 114.800 gaff nan nan -angleterm ns c os harmonic 109.220 115.500 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os c amber -0.8000 0.0000 0.3830 0.0000 gaff nan nan -dihedralterm o c os c3 amber -1.4000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm ns c os c3 amber 0.0000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os c amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ns o c os amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum.frcmod deleted file mode 100644 index e824018..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of DZAVNSDHPJBMQG-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-ah 232.500 1.538 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -ah-ai 284.800 1.432 -ah-cj 375.900 1.097 -ah-ck 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-cm 527.300 1.013 -ao-ap 378.600 1.398 -ao-bq 378.600 1.398 -ap-aq 378.600 1.398 -ap-cn 395.700 1.086 -aq-av 378.600 1.398 -aq-ct 395.700 1.086 -av-aw 378.600 1.398 -av-cw 395.700 1.086 -aw-ax 250.300 1.516 -aw-bq 378.600 1.398 -ax-ay 263.800 1.462 -ax-da 375.900 1.097 -ax-db 375.900 1.097 -ay-az 295.900 1.360 -ay-bf 356.200 1.379 -az-bb 450.700 1.317 -bb-bc 340.200 1.428 -bb-bh 308.200 1.456 -bc-bd 416.100 1.373 -bc-dc 400.100 1.084 -bd-bf 295.400 1.468 -bd-dd 400.100 1.084 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bp 378.600 1.398 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-dg 395.700 1.086 -bq-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-by 60.100 108.010 -ab-ae-bz 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cj 46.900 109.560 -af-ah-ck 46.900 109.560 -ah-af-cb 46.800 109.800 -ah-af-ci 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-cj 62.400 109.780 -ai-ah-ck 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-cm 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bq 85.600 120.190 -ao-an-cm 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cn 48.700 119.880 -ao-bq-aw 68.800 120.020 -ao-bq-dh 48.700 119.880 -ap-ao-bq 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-ct 48.700 119.880 -aq-ap-cn 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-cw 48.700 119.880 -av-aq-ct 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bq 68.800 120.020 -aw-av-cw 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-da 47.500 109.560 -aw-ax-db 47.500 109.560 -aw-bq-dh 48.700 119.880 -ax-aw-bq 65.600 120.770 -ax-ay-az 84.100 115.280 -ax-ay-bf 65.300 120.690 -ay-ax-da 61.500 108.880 -ay-ax-db 61.500 108.880 -ay-az-bb 88.100 117.190 -ay-bf-bd 87.100 112.700 -ay-bf-bg 113.800 123.050 -az-ay-bf 83.500 124.860 -az-bb-bc 90.300 112.560 -az-bb-bh 85.300 123.240 -bb-bc-bd 70.300 114.190 -bb-bc-dc 47.600 121.070 -bb-bh-bj 67.100 120.790 -bb-bh-bp 67.100 120.790 -bc-bb-bh 69.300 111.040 -bc-bd-bf 67.200 121.350 -bc-bd-dd 49.000 121.760 -bd-bc-dc 49.000 121.760 -bd-bf-bg 86.700 123.930 -bf-bd-dd 47.400 116.640 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bh-bp-bn 68.800 120.020 -bh-bp-dg 48.700 119.880 -bj-bh-bp 68.800 120.020 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bm-bn 68.800 120.020 -bk-bm-df 48.700 119.880 -bl-bk-bm 89.300 118.960 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-df 48.700 119.880 -bn-bp-dg 48.700 119.880 -bo-bn-bp 89.300 118.960 -bs-aa-bt 38.800 109.750 -bs-aa-bu 38.800 109.750 -bt-aa-bu 38.800 109.750 -bv-ad-bw 38.800 109.750 -bv-ad-bx 38.800 109.750 -bw-ad-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cj-ah-ck 38.800 108.460 -da-ax-db 38.800 108.460 - -DIHE -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-an 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-ap 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-bq 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-dd 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dd 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bc-bd-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-an 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-cn 1.100000 180.000 2.0 -ap-av-aq-ct 1.100000 180.000 2.0 -aq-aw-av-cw 1.100000 180.000 2.0 -av-ax-aw-bq 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -bb-bd-bc-dc 1.100000 180.000 2.0 -bc-bf-bd-dd 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bp 1.100000 180.000 2.0 -bh-bk-bj-de 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bk-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bh-bn-bp-dg 1.100000 180.000 2.0 -ao-aw-bq-dh 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.71069 0.14630 -an 1.83522 0.11740 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.90689 0.10780 -ay 1.78522 0.16360 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum.mol2 deleted file mode 100644 index 0dad425..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -LIG -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.131 31.299 47.829 aa 1 LIG -0.170326 - 2 N1 25.047 32.289 48.580 ab 1 LIG -0.147700 - 3 C2 25.123 33.664 47.885 ad 1 LIG -0.170326 - 4 C3 24.762 32.367 50.099 ae 1 LIG 0.121805 - 5 C4 23.402 33.023 50.422 af 1 LIG -0.082639 - 6 C5 23.128 33.078 51.926 ah 1 LIG 0.208018 - 7 O1 24.163 33.826 52.570 ai 1 LIG -0.496290 - 8 C6 24.352 33.886 53.918 aj 1 LIG 0.849002 - 9 O2 25.403 34.326 54.378 ak 1 LIG -0.609006 - 10 N2 23.248 33.427 54.643 an 1 LIG -0.502542 - 11 C7 23.137 33.125 56.009 ao 1 LIG 0.208503 - 12 C8 24.214 33.125 56.909 ap 1 LIG -0.212060 - 13 C9 24.025 32.706 58.225 aq 1 LIG -0.132360 - 14 C10 22.770 32.271 58.652 av 1 LIG -0.197424 - 15 C11 21.686 32.274 57.770 aw 1 LIG 0.093537 - 16 C12 20.302 31.840 58.250 ax 1 LIG 0.027711 - 17 N3 19.963 30.448 57.903 ay 1 LIG 0.044789 - 18 N4 19.446 30.240 56.619 az 1 LIG -0.387303 - 19 C13 19.131 29.066 56.170 bb 1 LIG 0.216048 - 20 C14 19.374 27.950 57.077 bc 1 LIG -0.096495 - 21 C15 19.877 28.144 58.318 bd 1 LIG -0.195369 - 22 C16 20.210 29.457 58.833 bf 1 LIG 0.559309 - 23 O3 20.646 29.621 59.975 bg 1 LIG -0.629360 - 24 C17 18.550 28.855 54.817 bh 1 LIG 0.115540 - 25 C18 18.082 27.599 54.383 bj 1 LIG -0.265989 - 26 C19 17.507 27.441 53.122 bk 1 LIG 0.227261 - 27 F1 17.047 26.230 52.738 bl 1 LIG -0.154946 - 28 C20 17.403 28.530 52.262 bm 1 LIG -0.272692 - 29 C21 17.867 29.778 52.665 bn 1 LIG 0.227261 - 30 F2 17.761 30.842 51.837 bo 1 LIG -0.154946 - 31 C22 18.436 29.938 53.928 bp 1 LIG -0.265989 - 32 C23 21.875 32.714 56.455 bq 1 LIG -0.271690 - 33 H1 24.188 30.338 48.346 bs 1 LIG 0.137035 - 34 H2 24.515 31.212 46.812 bt 1 LIG 0.137035 - 35 H3 23.115 31.697 47.831 bu 1 LIG 0.137035 - 36 H4 25.811 34.289 48.458 bv 1 LIG 0.137035 - 37 H5 24.121 34.094 47.852 bw 1 LIG 0.137035 - 38 H6 25.505 33.494 46.877 bx 1 LIG 0.137035 - 39 H7 24.831 31.341 50.468 by 1 LIG 0.067247 - 40 H8 25.602 32.926 50.516 bz 1 LIG 0.067247 - 41 H9 23.363 34.040 50.028 cb 1 LIG 0.077487 - 42 H10 22.589 32.474 49.946 ci 1 LIG 0.077487 - 43 H11 22.163 33.546 52.119 cj 1 LIG 0.045627 - 44 H12 23.089 32.063 52.332 ck 1 LIG 0.045627 - 45 H13 22.415 33.252 54.102 cm 1 LIG 0.318488 - 46 H14 25.209 33.424 56.612 cn 1 LIG 0.189407 - 47 H15 24.863 32.706 58.909 ct 1 LIG 0.160669 - 48 H16 22.641 31.926 59.669 cw 1 LIG 0.155978 - 49 H17 20.214 32.030 59.322 da 1 LIG 0.086909 - 50 H18 19.558 32.504 57.803 db 1 LIG 0.086909 - 51 H19 19.173 26.929 56.792 dc 1 LIG 0.123964 - 52 H20 20.056 27.294 58.960 dd 1 LIG 0.138345 - 53 H21 18.126 26.726 55.011 de 1 LIG 0.185220 - 54 H22 16.959 28.405 51.286 df 1 LIG 0.196400 - 55 H23 18.779 30.923 54.207 dg 1 LIG 0.185220 - 56 H24 21.035 32.700 55.773 dh 1 LIG 0.180938 - 57 H25 25.989 31.898 48.530 di 1 LIG 0.305291 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 2 - 44 20 51 1 - 45 21 22 1 - 46 21 52 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum_gaff.frcmod deleted file mode 100644 index e824018..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum_gaff.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of DZAVNSDHPJBMQG-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-ah 232.500 1.538 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -ah-ai 284.800 1.432 -ah-cj 375.900 1.097 -ah-ck 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-cm 527.300 1.013 -ao-ap 378.600 1.398 -ao-bq 378.600 1.398 -ap-aq 378.600 1.398 -ap-cn 395.700 1.086 -aq-av 378.600 1.398 -aq-ct 395.700 1.086 -av-aw 378.600 1.398 -av-cw 395.700 1.086 -aw-ax 250.300 1.516 -aw-bq 378.600 1.398 -ax-ay 263.800 1.462 -ax-da 375.900 1.097 -ax-db 375.900 1.097 -ay-az 295.900 1.360 -ay-bf 356.200 1.379 -az-bb 450.700 1.317 -bb-bc 340.200 1.428 -bb-bh 308.200 1.456 -bc-bd 416.100 1.373 -bc-dc 400.100 1.084 -bd-bf 295.400 1.468 -bd-dd 400.100 1.084 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bp 378.600 1.398 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-dg 395.700 1.086 -bq-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-by 60.100 108.010 -ab-ae-bz 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cj 46.900 109.560 -af-ah-ck 46.900 109.560 -ah-af-cb 46.800 109.800 -ah-af-ci 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-cj 62.400 109.780 -ai-ah-ck 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-cm 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bq 85.600 120.190 -ao-an-cm 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cn 48.700 119.880 -ao-bq-aw 68.800 120.020 -ao-bq-dh 48.700 119.880 -ap-ao-bq 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-ct 48.700 119.880 -aq-ap-cn 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-cw 48.700 119.880 -av-aq-ct 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bq 68.800 120.020 -aw-av-cw 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-da 47.500 109.560 -aw-ax-db 47.500 109.560 -aw-bq-dh 48.700 119.880 -ax-aw-bq 65.600 120.770 -ax-ay-az 84.100 115.280 -ax-ay-bf 65.300 120.690 -ay-ax-da 61.500 108.880 -ay-ax-db 61.500 108.880 -ay-az-bb 88.100 117.190 -ay-bf-bd 87.100 112.700 -ay-bf-bg 113.800 123.050 -az-ay-bf 83.500 124.860 -az-bb-bc 90.300 112.560 -az-bb-bh 85.300 123.240 -bb-bc-bd 70.300 114.190 -bb-bc-dc 47.600 121.070 -bb-bh-bj 67.100 120.790 -bb-bh-bp 67.100 120.790 -bc-bb-bh 69.300 111.040 -bc-bd-bf 67.200 121.350 -bc-bd-dd 49.000 121.760 -bd-bc-dc 49.000 121.760 -bd-bf-bg 86.700 123.930 -bf-bd-dd 47.400 116.640 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bh-bp-bn 68.800 120.020 -bh-bp-dg 48.700 119.880 -bj-bh-bp 68.800 120.020 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bm-bn 68.800 120.020 -bk-bm-df 48.700 119.880 -bl-bk-bm 89.300 118.960 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-df 48.700 119.880 -bn-bp-dg 48.700 119.880 -bo-bn-bp 89.300 118.960 -bs-aa-bt 38.800 109.750 -bs-aa-bu 38.800 109.750 -bt-aa-bu 38.800 109.750 -bv-ad-bw 38.800 109.750 -bv-ad-bx 38.800 109.750 -bw-ad-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cj-ah-ck 38.800 108.460 -da-ax-db 38.800 108.460 - -DIHE -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-an 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-ap 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-bq 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bq-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-dd 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dd 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bp-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-an-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aw-ax-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ap-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-aq-av-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bc-bd-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-an 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-cn 1.100000 180.000 2.0 -ap-av-aq-ct 1.100000 180.000 2.0 -aq-aw-av-cw 1.100000 180.000 2.0 -av-ax-aw-bq 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -bb-bd-bc-dc 1.100000 180.000 2.0 -bc-bf-bd-dd 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bp 1.100000 180.000 2.0 -bh-bk-bj-de 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bk-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bh-bn-bp-dg 1.100000 180.000 2.0 -ao-aw-bq-dh 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.71069 0.14630 -an 1.83522 0.11740 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.90689 0.10780 -ay 1.78522 0.16360 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum_stxat.mol2 deleted file mode 100644 index ca6fbd9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum_stxat.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -LIG -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.131 31.299 47.829 c3 1 LIG -0.170326 - 2 N1 25.047 32.289 48.580 nx 1 LIG -0.147700 - 3 C2 25.123 33.664 47.885 c3 1 LIG -0.170326 - 4 C3 24.762 32.367 50.099 c3 1 LIG 0.121805 - 5 C4 23.402 33.023 50.422 c3 1 LIG -0.082639 - 6 C5 23.128 33.078 51.926 c3 1 LIG 0.208018 - 7 O1 24.163 33.826 52.570 os 1 LIG -0.496290 - 8 C6 24.352 33.886 53.918 c 1 LIG 0.849002 - 9 O2 25.403 34.326 54.378 o 1 LIG -0.609006 - 10 N2 23.248 33.427 54.643 ns 1 LIG -0.502542 - 11 C7 23.137 33.125 56.009 ca 1 LIG 0.208503 - 12 C8 24.214 33.125 56.909 ca 1 LIG -0.212060 - 13 C9 24.025 32.706 58.225 ca 1 LIG -0.132360 - 14 C10 22.770 32.271 58.652 ca 1 LIG -0.197424 - 15 C11 21.686 32.274 57.770 ca 1 LIG 0.093537 - 16 C12 20.302 31.840 58.250 c3 1 LIG 0.027711 - 17 N3 19.963 30.448 57.903 n 1 LIG 0.044789 - 18 N4 19.446 30.240 56.619 nc 1 LIG -0.387303 - 19 C13 19.131 29.066 56.170 cd 1 LIG 0.216048 - 20 C14 19.374 27.950 57.077 cd 1 LIG -0.096495 - 21 C15 19.877 28.144 58.318 cc 1 LIG -0.195369 - 22 C16 20.210 29.457 58.833 c 1 LIG 0.559309 - 23 O3 20.646 29.621 59.975 o 1 LIG -0.629360 - 24 C17 18.550 28.855 54.817 ca 1 LIG 0.115540 - 25 C18 18.082 27.599 54.383 ca 1 LIG -0.265989 - 26 C19 17.507 27.441 53.122 ca 1 LIG 0.227261 - 27 F1 17.047 26.230 52.738 f 1 LIG -0.154946 - 28 C20 17.403 28.530 52.262 ca 1 LIG -0.272692 - 29 C21 17.867 29.778 52.665 ca 1 LIG 0.227261 - 30 F2 17.761 30.842 51.837 f 1 LIG -0.154946 - 31 C22 18.436 29.938 53.928 ca 1 LIG -0.265989 - 32 C23 21.875 32.714 56.455 ca 1 LIG -0.271690 - 33 H1 24.188 30.338 48.346 hx 1 LIG 0.137035 - 34 H2 24.515 31.212 46.812 hx 1 LIG 0.137035 - 35 H3 23.115 31.697 47.831 hx 1 LIG 0.137035 - 36 H4 25.811 34.289 48.458 hx 1 LIG 0.137035 - 37 H5 24.121 34.094 47.852 hx 1 LIG 0.137035 - 38 H6 25.505 33.494 46.877 hx 1 LIG 0.137035 - 39 H7 24.831 31.341 50.468 hx 1 LIG 0.067247 - 40 H8 25.602 32.926 50.516 hx 1 LIG 0.067247 - 41 H9 23.363 34.040 50.028 hc 1 LIG 0.077487 - 42 H10 22.589 32.474 49.946 hc 1 LIG 0.077487 - 43 H11 22.163 33.546 52.119 h1 1 LIG 0.045627 - 44 H12 23.089 32.063 52.332 h1 1 LIG 0.045627 - 45 H13 22.415 33.252 54.102 hn 1 LIG 0.318488 - 46 H14 25.209 33.424 56.612 ha 1 LIG 0.189407 - 47 H15 24.863 32.706 58.909 ha 1 LIG 0.160669 - 48 H16 22.641 31.926 59.669 ha 1 LIG 0.155978 - 49 H17 20.214 32.030 59.322 h1 1 LIG 0.086909 - 50 H18 19.558 32.504 57.803 h1 1 LIG 0.086909 - 51 H19 19.173 26.929 56.792 ha 1 LIG 0.123964 - 52 H20 20.056 27.294 58.960 ha 1 LIG 0.138345 - 53 H21 18.126 26.726 55.011 ha 1 LIG 0.185220 - 54 H22 16.959 28.405 51.286 ha 1 LIG 0.196400 - 55 H23 18.779 30.923 54.207 ha 1 LIG 0.185220 - 56 H24 21.035 32.700 55.773 ha 1 LIG 0.180938 - 57 H25 25.989 31.898 48.530 hn 1 LIG 0.305291 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 2 - 44 20 51 1 - 45 21 22 1 - 46 21 52 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum_sybyl.mol2 deleted file mode 100644 index 3e11f47..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402743-42/vacuum_sybyl.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -LIG -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.131 31.299 47.829 C.aa 1 LIG -0.170326 - 2 N1 25.047 32.289 48.580 N.ab 1 LIG -0.147700 - 3 C2 25.123 33.664 47.885 C.ad 1 LIG -0.170326 - 4 C3 24.762 32.367 50.099 C.ae 1 LIG 0.121805 - 5 C4 23.402 33.023 50.422 C.af 1 LIG -0.082639 - 6 C5 23.128 33.078 51.926 C.ah 1 LIG 0.208018 - 7 O1 24.163 33.826 52.570 O.ai 1 LIG -0.496290 - 8 C6 24.352 33.886 53.918 C.aj 1 LIG 0.849002 - 9 O2 25.403 34.326 54.378 O.ak 1 LIG -0.609006 - 10 N2 23.248 33.427 54.643 N.an 1 LIG -0.502542 - 11 C7 23.137 33.125 56.009 C.ao 1 LIG 0.208503 - 12 C8 24.214 33.125 56.909 C.ap 1 LIG -0.212060 - 13 C9 24.025 32.706 58.225 C.aq 1 LIG -0.132360 - 14 C10 22.770 32.271 58.652 C.av 1 LIG -0.197424 - 15 C11 21.686 32.274 57.770 C.aw 1 LIG 0.093537 - 16 C12 20.302 31.840 58.250 C.ax 1 LIG 0.027711 - 17 N3 19.963 30.448 57.903 N.ay 1 LIG 0.044789 - 18 N4 19.446 30.240 56.619 N.az 1 LIG -0.387303 - 19 C13 19.131 29.066 56.170 C.bb 1 LIG 0.216048 - 20 C14 19.374 27.950 57.077 C.bc 1 LIG -0.096495 - 21 C15 19.877 28.144 58.318 C.bd 1 LIG -0.195369 - 22 C16 20.210 29.457 58.833 C.bf 1 LIG 0.559309 - 23 O3 20.646 29.621 59.975 O.bg 1 LIG -0.629360 - 24 C17 18.550 28.855 54.817 C.bh 1 LIG 0.115540 - 25 C18 18.082 27.599 54.383 C.bj 1 LIG -0.265989 - 26 C19 17.507 27.441 53.122 C.bk 1 LIG 0.227261 - 27 F1 17.047 26.230 52.738 F.bl 1 LIG -0.154946 - 28 C20 17.403 28.530 52.262 C.bm 1 LIG -0.272692 - 29 C21 17.867 29.778 52.665 C.bn 1 LIG 0.227261 - 30 F2 17.761 30.842 51.837 F.bo 1 LIG -0.154946 - 31 C22 18.436 29.938 53.928 C.bp 1 LIG -0.265989 - 32 C23 21.875 32.714 56.455 C.bq 1 LIG -0.271690 - 33 H1 24.188 30.338 48.346 H.bs 1 LIG 0.137035 - 34 H2 24.515 31.212 46.812 H.bt 1 LIG 0.137035 - 35 H3 23.115 31.697 47.831 H.bu 1 LIG 0.137035 - 36 H4 25.811 34.289 48.458 H.bv 1 LIG 0.137035 - 37 H5 24.121 34.094 47.852 H.bw 1 LIG 0.137035 - 38 H6 25.505 33.494 46.877 H.bx 1 LIG 0.137035 - 39 H7 24.831 31.341 50.468 H.by 1 LIG 0.067247 - 40 H8 25.602 32.926 50.516 H.bz 1 LIG 0.067247 - 41 H9 23.363 34.040 50.028 H.cb 1 LIG 0.077487 - 42 H10 22.589 32.474 49.946 H.ci 1 LIG 0.077487 - 43 H11 22.163 33.546 52.119 H.cj 1 LIG 0.045627 - 44 H12 23.089 32.063 52.332 H.ck 1 LIG 0.045627 - 45 H13 22.415 33.252 54.102 H.cm 1 LIG 0.318488 - 46 H14 25.209 33.424 56.612 H.cn 1 LIG 0.189407 - 47 H15 24.863 32.706 58.909 H.ct 1 LIG 0.160669 - 48 H16 22.641 31.926 59.669 H.cw 1 LIG 0.155978 - 49 H17 20.214 32.030 59.322 H.da 1 LIG 0.086909 - 50 H18 19.558 32.504 57.803 H.db 1 LIG 0.086909 - 51 H19 19.173 26.929 56.792 H.dc 1 LIG 0.123964 - 52 H20 20.056 27.294 58.960 H.dd 1 LIG 0.138345 - 53 H21 18.126 26.726 55.011 H.de 1 LIG 0.185220 - 54 H22 16.959 28.405 51.286 H.df 1 LIG 0.196400 - 55 H23 18.779 30.923 54.207 H.dg 1 LIG 0.185220 - 56 H24 21.035 32.700 55.773 H.dh 1 LIG 0.180938 - 57 H25 25.989 31.898 48.530 H.di 1 LIG 0.305291 -@BOND - 1 1 2 1 - 2 1 33 1 - 3 1 34 1 - 4 1 35 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 36 1 - 9 3 37 1 - 10 3 38 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 6 1 - 15 5 41 1 - 16 5 42 1 - 17 6 7 1 - 18 6 43 1 - 19 6 44 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 45 1 - 25 11 12 2 - 26 11 32 1 - 27 12 13 1 - 28 12 46 1 - 29 13 14 2 - 30 13 47 1 - 31 14 15 1 - 32 14 48 1 - 33 15 16 1 - 34 15 32 2 - 35 16 17 1 - 36 16 49 1 - 37 16 50 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 2 - 44 20 51 1 - 45 21 22 1 - 46 21 52 1 - 47 22 23 2 - 48 24 25 2 - 49 24 31 1 - 50 25 26 1 - 51 25 53 1 - 52 26 27 1 - 53 26 28 2 - 54 28 29 1 - 55 28 54 1 - 56 29 30 1 - 57 29 31 2 - 58 31 55 1 - 59 32 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L1.frcmod deleted file mode 100644 index a733709..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L1.frcmod +++ /dev/null @@ -1,329 +0,0 @@ -Force Field parameters of OHNLONIUYBNNFP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 15.999 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 15.999 -bb 12.011 -bc 12.011 -bd 12.011 -bf 18.988 -bg 12.011 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 372.900 1.358 -ad-ae 652.600 1.218 -ad-af 356.200 1.379 -af-ah 315.200 1.412 -af-bp 527.300 1.013 -ah-ai 378.600 1.398 -ah-bl 378.600 1.398 -ai-aj 378.600 1.398 -ai-bq 395.700 1.086 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 250.300 1.516 -an-bl 378.600 1.398 -ao-ap 263.800 1.462 -ao-bu 375.900 1.097 -ao-bv 375.900 1.097 -ap-aq 295.900 1.360 -ap-ay 356.200 1.379 -aq-av 450.700 1.317 -av-aw 340.200 1.428 -av-bb 308.200 1.456 -aw-ax 416.100 1.373 -aw-bw 400.100 1.084 -ax-ay 295.400 1.468 -ax-bx 400.100 1.084 -ay-az 652.600 1.218 -bb-bc 378.600 1.398 -bb-bk 378.600 1.398 -bc-bd 378.600 1.398 -bc-by 395.700 1.086 -bd-bf 353.600 1.349 -bd-bg 378.600 1.398 -bg-bh 378.600 1.398 -bg-bz 395.700 1.086 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-cb 395.700 1.086 -bl-ci 395.700 1.086 - -ANGLE -aa-ab-ad 66.900 115.980 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 114.800 123.250 -ab-ad-af 115.500 109.220 -ad-af-ah 65.700 123.710 -ad-af-bp 48.700 117.550 -ae-ad-af 113.800 123.050 -af-ah-ai 85.600 120.190 -af-ah-bl 85.600 120.190 -ah-af-bp 48.000 116.000 -ah-ai-aj 68.800 120.020 -ah-ai-bq 48.700 119.880 -ah-bl-an 68.800 120.020 -ah-bl-ci 48.700 119.880 -ai-ah-bl 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -aj-ai-bq 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 65.600 120.770 -ak-an-bl 68.800 120.020 -an-ak-bt 48.700 119.880 -an-ao-ap 83.500 112.380 -an-ao-bu 47.500 109.560 -an-ao-bv 47.500 109.560 -an-bl-ci 48.700 119.880 -ao-an-bl 65.600 120.770 -ao-ap-aq 84.100 115.280 -ao-ap-ay 65.300 120.690 -ap-ao-bu 61.500 108.880 -ap-ao-bv 61.500 108.880 -ap-aq-av 88.100 117.190 -ap-ay-ax 87.100 112.700 -ap-ay-az 113.800 123.050 -aq-ap-ay 83.500 124.860 -aq-av-aw 90.300 112.560 -aq-av-bb 85.300 123.240 -av-aw-ax 70.300 114.190 -av-aw-bw 47.600 121.070 -av-bb-bc 67.100 120.790 -av-bb-bk 67.100 120.790 -aw-av-bb 69.300 111.040 -aw-ax-ay 67.200 121.350 -aw-ax-bx 49.000 121.760 -ax-aw-bw 49.000 121.760 -ax-ay-az 86.700 123.930 -ay-ax-bx 47.400 116.640 -bb-bc-bd 68.800 120.020 -bb-bc-by 48.700 119.880 -bb-bk-bh 68.800 120.020 -bb-bk-cb 48.700 119.880 -bc-bb-bk 68.800 120.020 -bc-bd-bf 89.300 118.960 -bc-bd-bg 68.800 120.020 -bd-bc-by 48.700 119.880 -bd-bg-bh 68.800 120.020 -bd-bg-bz 48.700 119.880 -bf-bd-bg 89.300 118.960 -bg-bh-bj 89.300 118.960 -bg-bh-bk 68.800 120.020 -bh-bg-bz 48.700 119.880 -bh-bk-cb 48.700 119.880 -bj-bh-bk 89.300 118.960 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 -bu-ao-bv 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bp 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bp 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ah-aj-ai-bq 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bl 1.100000 180.000 2.0 -ao-aq-ap-ay 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-az 1.100000 180.000 2.0 -av-bc-bb-bk 1.100000 180.000 2.0 -bb-bd-bc-by 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bd-bh-bg-bz 1.100000 180.000 2.0 -bg-bj-bh-bk 1.100000 180.000 2.0 -bb-bh-bk-cb 1.100000 180.000 2.0 -ah-an-bl-ci 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.83522 0.11740 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.90689 0.10780 -ap 1.78522 0.16360 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.71069 0.14630 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.70288 0.08320 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 0.62100 0.01000 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L1.mol2 deleted file mode 100644 index d1f078a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L1.mol2 +++ /dev/null @@ -1,95 +0,0 @@ -@MOLECULE -L1 -42 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.116 34.089 51.593 aa 1 L1 0.062151 - 2 O1 24.130 33.737 52.553 ab 1 L1 -0.458666 - 3 C2 24.382 33.857 53.867 ad 1 L1 0.882623 - 4 O2 25.421 34.325 54.339 ae 1 L1 -0.620416 - 5 N1 23.285 33.370 54.561 af 1 L1 -0.507889 - 6 C3 23.145 33.103 55.932 ah 1 L1 0.215055 - 7 C4 24.213 33.121 56.843 ai 1 L1 -0.211365 - 8 C5 24.013 32.726 58.165 aj 1 L1 -0.135778 - 9 C6 22.754 32.301 58.586 ak 1 L1 -0.203225 - 10 C7 21.677 32.290 57.694 an 1 L1 0.090403 - 11 C8 20.291 31.864 58.174 ao 1 L1 0.028044 - 12 N2 19.960 30.456 57.872 ap 1 L1 0.047147 - 13 N3 19.474 30.200 56.584 aq 1 L1 -0.389708 - 14 C9 19.191 29.003 56.172 av 1 L1 0.210992 - 15 C10 19.402 27.927 57.128 aw 1 L1 -0.099042 - 16 C11 19.870 28.169 58.374 ax 1 L1 -0.191427 - 17 C12 20.202 29.503 58.840 ay 1 L1 0.587382 - 18 O3 20.643 29.702 59.976 az 1 L1 -0.628880 - 19 C13 18.688 28.718 54.804 bb 1 L1 0.118138 - 20 C14 18.891 29.652 53.773 bc 1 L1 -0.266609 - 21 C15 18.452 29.396 52.474 bd 1 L1 0.224106 - 22 F1 18.654 30.313 51.502 bf 1 L1 -0.161271 - 23 C16 17.811 28.197 52.176 bg 1 L1 -0.276052 - 24 C17 17.597 27.258 53.182 bh 1 L1 0.224106 - 25 F2 16.968 26.096 52.898 bj 1 L1 -0.161271 - 26 C18 18.028 27.520 54.483 bk 1 L1 -0.266609 - 27 C19 21.877 32.703 56.372 bl 1 L1 -0.270260 - 28 H1 24.718 33.967 50.587 bm 1 L1 0.070959 - 29 H2 25.998 33.454 51.687 bn 1 L1 0.070959 - 30 H3 25.427 35.126 51.711 bo 1 L1 0.070959 - 31 H4 22.493 33.121 53.984 bp 1 L1 0.313262 - 32 H5 25.212 33.407 56.551 bq 1 L1 0.139336 - 33 H6 24.845 32.731 58.855 bs 1 L1 0.147833 - 34 H7 22.617 31.977 59.607 bt 1 L1 0.144542 - 35 H8 20.199 32.082 59.239 bu 1 L1 0.083714 - 36 H9 19.542 32.511 57.710 bv 1 L1 0.083714 - 37 H10 19.212 26.896 56.867 bw 1 L1 0.118337 - 38 H11 20.025 27.344 59.054 bx 1 L1 0.141309 - 39 H12 19.402 30.585 53.965 by 1 L1 0.184666 - 40 H13 17.487 27.992 51.167 bz 1 L1 0.188814 - 41 H14 17.830 26.762 55.227 cb 1 L1 0.184666 - 42 H15 21.046 32.682 55.680 ci 1 L1 0.215248 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 5 1 - 8 5 6 1 - 9 5 31 1 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 32 1 - 14 8 9 2 - 15 8 33 1 - 16 9 10 1 - 17 9 34 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 35 1 - 22 11 36 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 37 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 39 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 40 1 - 41 24 25 1 - 42 24 26 2 - 43 26 41 1 - 44 27 42 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L2.frcmod deleted file mode 100644 index a733709..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L2.frcmod +++ /dev/null @@ -1,329 +0,0 @@ -Force Field parameters of OHNLONIUYBNNFP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 15.999 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 15.999 -bb 12.011 -bc 12.011 -bd 12.011 -bf 18.988 -bg 12.011 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 372.900 1.358 -ad-ae 652.600 1.218 -ad-af 356.200 1.379 -af-ah 315.200 1.412 -af-bp 527.300 1.013 -ah-ai 378.600 1.398 -ah-bl 378.600 1.398 -ai-aj 378.600 1.398 -ai-bq 395.700 1.086 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 250.300 1.516 -an-bl 378.600 1.398 -ao-ap 263.800 1.462 -ao-bu 375.900 1.097 -ao-bv 375.900 1.097 -ap-aq 295.900 1.360 -ap-ay 356.200 1.379 -aq-av 450.700 1.317 -av-aw 340.200 1.428 -av-bb 308.200 1.456 -aw-ax 416.100 1.373 -aw-bw 400.100 1.084 -ax-ay 295.400 1.468 -ax-bx 400.100 1.084 -ay-az 652.600 1.218 -bb-bc 378.600 1.398 -bb-bk 378.600 1.398 -bc-bd 378.600 1.398 -bc-by 395.700 1.086 -bd-bf 353.600 1.349 -bd-bg 378.600 1.398 -bg-bh 378.600 1.398 -bg-bz 395.700 1.086 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-cb 395.700 1.086 -bl-ci 395.700 1.086 - -ANGLE -aa-ab-ad 66.900 115.980 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 114.800 123.250 -ab-ad-af 115.500 109.220 -ad-af-ah 65.700 123.710 -ad-af-bp 48.700 117.550 -ae-ad-af 113.800 123.050 -af-ah-ai 85.600 120.190 -af-ah-bl 85.600 120.190 -ah-af-bp 48.000 116.000 -ah-ai-aj 68.800 120.020 -ah-ai-bq 48.700 119.880 -ah-bl-an 68.800 120.020 -ah-bl-ci 48.700 119.880 -ai-ah-bl 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -aj-ai-bq 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 65.600 120.770 -ak-an-bl 68.800 120.020 -an-ak-bt 48.700 119.880 -an-ao-ap 83.500 112.380 -an-ao-bu 47.500 109.560 -an-ao-bv 47.500 109.560 -an-bl-ci 48.700 119.880 -ao-an-bl 65.600 120.770 -ao-ap-aq 84.100 115.280 -ao-ap-ay 65.300 120.690 -ap-ao-bu 61.500 108.880 -ap-ao-bv 61.500 108.880 -ap-aq-av 88.100 117.190 -ap-ay-ax 87.100 112.700 -ap-ay-az 113.800 123.050 -aq-ap-ay 83.500 124.860 -aq-av-aw 90.300 112.560 -aq-av-bb 85.300 123.240 -av-aw-ax 70.300 114.190 -av-aw-bw 47.600 121.070 -av-bb-bc 67.100 120.790 -av-bb-bk 67.100 120.790 -aw-av-bb 69.300 111.040 -aw-ax-ay 67.200 121.350 -aw-ax-bx 49.000 121.760 -ax-aw-bw 49.000 121.760 -ax-ay-az 86.700 123.930 -ay-ax-bx 47.400 116.640 -bb-bc-bd 68.800 120.020 -bb-bc-by 48.700 119.880 -bb-bk-bh 68.800 120.020 -bb-bk-cb 48.700 119.880 -bc-bb-bk 68.800 120.020 -bc-bd-bf 89.300 118.960 -bc-bd-bg 68.800 120.020 -bd-bc-by 48.700 119.880 -bd-bg-bh 68.800 120.020 -bd-bg-bz 48.700 119.880 -bf-bd-bg 89.300 118.960 -bg-bh-bj 89.300 118.960 -bg-bh-bk 68.800 120.020 -bh-bg-bz 48.700 119.880 -bh-bk-cb 48.700 119.880 -bj-bh-bk 89.300 118.960 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 -bu-ao-bv 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bp 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bp 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ah-aj-ai-bq 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bl 1.100000 180.000 2.0 -ao-aq-ap-ay 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-az 1.100000 180.000 2.0 -av-bc-bb-bk 1.100000 180.000 2.0 -bb-bd-bc-by 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bd-bh-bg-bz 1.100000 180.000 2.0 -bg-bj-bh-bk 1.100000 180.000 2.0 -bb-bh-bk-cb 1.100000 180.000 2.0 -ah-an-bl-ci 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.83522 0.11740 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.90689 0.10780 -ap 1.78522 0.16360 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.71069 0.14630 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.70288 0.08320 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 0.62100 0.01000 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L2.mol2 deleted file mode 100644 index d29488a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/L2.mol2 +++ /dev/null @@ -1,95 +0,0 @@ -@MOLECULE -L2 -42 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.116 34.089 51.593 aa 1 L2 0.062151 - 2 O1 24.130 33.737 52.553 ab 1 L2 -0.458666 - 3 C2 24.382 33.857 53.867 ad 1 L2 0.882623 - 4 O2 25.421 34.325 54.339 ae 1 L2 -0.620416 - 5 N1 23.285 33.370 54.561 af 1 L2 -0.507889 - 6 C3 23.145 33.103 55.932 ah 1 L2 0.215055 - 7 C4 24.213 33.121 56.843 ai 1 L2 -0.211365 - 8 C5 24.013 32.726 58.165 aj 1 L2 -0.135778 - 9 C6 22.754 32.301 58.586 ak 1 L2 -0.203225 - 10 C7 21.677 32.290 57.694 an 1 L2 0.090403 - 11 C8 20.291 31.864 58.174 ao 1 L2 0.028044 - 12 N2 19.960 30.456 57.872 ap 1 L2 0.047147 - 13 N3 19.474 30.200 56.584 aq 1 L2 -0.389708 - 14 C9 19.191 29.003 56.172 av 1 L2 0.210992 - 15 C10 19.402 27.927 57.128 aw 1 L2 -0.099042 - 16 C11 19.870 28.169 58.374 ax 1 L2 -0.191427 - 17 C12 20.202 29.503 58.840 ay 1 L2 0.587382 - 18 O3 20.643 29.702 59.976 az 1 L2 -0.628880 - 19 C13 18.688 28.718 54.804 bb 1 L2 0.118138 - 20 C14 18.891 29.652 53.773 bc 1 L2 -0.266609 - 21 C15 18.452 29.396 52.474 bd 1 L2 0.224106 - 22 F1 18.654 30.313 51.502 bf 1 L2 -0.161271 - 23 C16 17.811 28.197 52.176 bg 1 L2 -0.276052 - 24 C17 17.597 27.258 53.182 bh 1 L2 0.224106 - 25 F2 16.968 26.096 52.898 bj 1 L2 -0.161271 - 26 C18 18.028 27.520 54.483 bk 1 L2 -0.266609 - 27 C19 21.877 32.703 56.372 bl 1 L2 -0.270260 - 28 H1 24.718 33.967 50.587 bm 1 L2 0.070959 - 29 H2 25.998 33.454 51.687 bn 1 L2 0.070959 - 30 H3 25.427 35.126 51.711 bo 1 L2 0.070959 - 31 H4 22.493 33.121 53.984 bp 1 L2 0.313262 - 32 H5 25.212 33.407 56.551 bq 1 L2 0.139336 - 33 H6 24.845 32.731 58.855 bs 1 L2 0.147833 - 34 H7 22.617 31.977 59.607 bt 1 L2 0.144542 - 35 H8 20.199 32.082 59.239 bu 1 L2 0.083714 - 36 H9 19.542 32.511 57.710 bv 1 L2 0.083714 - 37 H10 19.212 26.896 56.867 bw 1 L2 0.118337 - 38 H11 20.025 27.344 59.054 bx 1 L2 0.141309 - 39 H12 19.402 30.585 53.965 by 1 L2 0.184666 - 40 H13 17.487 27.992 51.167 bz 1 L2 0.188814 - 41 H14 17.830 26.762 55.227 cb 1 L2 0.184666 - 42 H15 21.046 32.682 55.680 ci 1 L2 0.215248 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 5 1 - 8 5 6 1 - 9 5 31 1 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 32 1 - 14 8 9 2 - 15 8 33 1 - 16 9 10 1 - 17 9 34 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 35 1 - 22 11 36 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 37 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 39 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 40 1 - 41 24 25 1 - 42 24 26 2 - 43 26 41 1 - 44 27 42 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/leaprc_header deleted file mode 100644 index 3e45c96..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/leaprc_header +++ /dev/null @@ -1,45 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "O" "sp2" } - { "af" "N" "sp3" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp3" } - { "ap" "N" "sp3" } - { "aq" "N" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "O" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "F" "sp3" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "F" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/ligand.ac deleted file mode 100644 index 4c3855f..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/ligand.ac +++ /dev/null @@ -1,88 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C19 N3 O3 F2 -ATOM 1 C1 MOL 1 25.116 34.089 51.593 0.000000 c3 -ATOM 2 O1 MOL 1 24.130 33.737 52.553 0.000000 os -ATOM 3 C2 MOL 1 24.382 33.857 53.867 0.000000 c -ATOM 4 O2 MOL 1 25.421 34.325 54.339 0.000000 o -ATOM 5 N1 MOL 1 23.285 33.370 54.561 0.000000 ns -ATOM 6 C3 MOL 1 23.145 33.103 55.932 0.000000 ca -ATOM 7 C4 MOL 1 24.213 33.121 56.843 0.000000 ca -ATOM 8 C5 MOL 1 24.013 32.726 58.165 0.000000 ca -ATOM 9 C6 MOL 1 22.754 32.301 58.586 0.000000 ca -ATOM 10 C7 MOL 1 21.677 32.290 57.694 0.000000 ca -ATOM 11 C8 MOL 1 20.291 31.864 58.174 0.000000 c3 -ATOM 12 N2 MOL 1 19.960 30.456 57.872 0.000000 n -ATOM 13 N3 MOL 1 19.474 30.200 56.584 0.000000 nc -ATOM 14 C9 MOL 1 19.191 29.003 56.172 0.000000 cd -ATOM 15 C10 MOL 1 19.402 27.927 57.128 0.000000 cd -ATOM 16 C11 MOL 1 19.870 28.169 58.374 0.000000 cc -ATOM 17 C12 MOL 1 20.202 29.503 58.840 0.000000 c -ATOM 18 O3 MOL 1 20.643 29.702 59.976 0.000000 o -ATOM 19 C13 MOL 1 18.688 28.718 54.804 0.000000 ca -ATOM 20 C14 MOL 1 18.891 29.652 53.773 0.000000 ca -ATOM 21 C15 MOL 1 18.452 29.396 52.474 0.000000 ca -ATOM 22 F1 MOL 1 18.654 30.313 51.502 0.000000 f -ATOM 23 C16 MOL 1 17.811 28.197 52.176 0.000000 ca -ATOM 24 C17 MOL 1 17.597 27.258 53.182 0.000000 ca -ATOM 25 F2 MOL 1 16.968 26.096 52.898 0.000000 f -ATOM 26 C18 MOL 1 18.028 27.520 54.483 0.000000 ca -ATOM 27 C19 MOL 1 21.877 32.703 56.372 0.000000 ca -ATOM 28 H1 MOL 1 24.718 33.967 50.587 0.000000 h1 -ATOM 29 H2 MOL 1 25.998 33.454 51.687 0.000000 h1 -ATOM 30 H3 MOL 1 25.427 35.126 51.711 0.000000 h1 -ATOM 31 H4 MOL 1 22.493 33.121 53.984 0.000000 hn -ATOM 32 H5 MOL 1 25.212 33.407 56.551 0.000000 ha -ATOM 33 H6 MOL 1 24.845 32.731 58.855 0.000000 ha -ATOM 34 H7 MOL 1 22.617 31.977 59.607 0.000000 ha -ATOM 35 H8 MOL 1 20.199 32.082 59.239 0.000000 h1 -ATOM 36 H9 MOL 1 19.542 32.511 57.710 0.000000 h1 -ATOM 37 H10 MOL 1 19.212 26.896 56.867 0.000000 ha -ATOM 38 H11 MOL 1 20.025 27.344 59.054 0.000000 ha -ATOM 39 H12 MOL 1 19.402 30.585 53.965 0.000000 ha -ATOM 40 H13 MOL 1 17.487 27.992 51.167 0.000000 ha -ATOM 41 H14 MOL 1 17.830 26.762 55.227 0.000000 ha -ATOM 42 H15 MOL 1 21.046 32.682 55.680 0.000000 ha -BOND 1 1 2 1 C1 O1 -BOND 2 1 28 1 C1 H1 -BOND 3 1 29 1 C1 H2 -BOND 4 1 30 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 2 C2 O2 -BOND 7 3 5 1 C2 N1 -BOND 8 5 6 1 N1 C3 -BOND 9 5 31 1 N1 H4 -BOND 10 6 7 7 C3 C4 -BOND 11 6 27 8 C3 C19 -BOND 12 7 8 8 C4 C5 -BOND 13 7 32 1 C4 H5 -BOND 14 8 9 7 C5 C6 -BOND 15 8 33 1 C5 H6 -BOND 16 9 10 8 C6 C7 -BOND 17 9 34 1 C6 H7 -BOND 18 10 11 1 C7 C8 -BOND 19 10 27 7 C7 C19 -BOND 20 11 12 1 C8 N2 -BOND 21 11 35 1 C8 H8 -BOND 22 11 36 1 C8 H9 -BOND 23 12 13 1 N2 N3 -BOND 24 12 17 1 N2 C12 -BOND 25 13 14 2 N3 C9 -BOND 26 14 15 1 C9 C10 -BOND 27 14 19 1 C9 C13 -BOND 28 15 16 2 C10 C11 -BOND 29 15 37 1 C10 H10 -BOND 30 16 17 1 C11 C12 -BOND 31 16 38 1 C11 H11 -BOND 32 17 18 2 C12 O3 -BOND 33 19 20 7 C13 C14 -BOND 34 19 26 8 C13 C18 -BOND 35 20 21 8 C14 C15 -BOND 36 20 39 1 C14 H12 -BOND 37 21 22 1 C15 F1 -BOND 38 21 23 7 C15 C16 -BOND 39 23 24 8 C16 C17 -BOND 40 23 40 1 C16 H13 -BOND 41 24 25 1 C17 F2 -BOND 42 24 26 7 C17 C18 -BOND 43 26 41 1 C18 H14 -BOND 44 27 42 1 C19 H15 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/ligand.stxff deleted file mode 100644 index 180fd07..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/ligand.stxff +++ /dev/null @@ -1,145 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c os harmonic 1.358 372.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c os c3 harmonic 115.980 66.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm o c os harmonic 123.250 114.800 gaff nan nan -angleterm ns c os harmonic 109.220 115.500 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm o c os c3 amber -1.4000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm ns c os c3 amber 0.0000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os c amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm ns o c os amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum.frcmod deleted file mode 100644 index a733709..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum.frcmod +++ /dev/null @@ -1,329 +0,0 @@ -Force Field parameters of OHNLONIUYBNNFP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 15.999 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 15.999 -bb 12.011 -bc 12.011 -bd 12.011 -bf 18.988 -bg 12.011 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 372.900 1.358 -ad-ae 652.600 1.218 -ad-af 356.200 1.379 -af-ah 315.200 1.412 -af-bp 527.300 1.013 -ah-ai 378.600 1.398 -ah-bl 378.600 1.398 -ai-aj 378.600 1.398 -ai-bq 395.700 1.086 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 250.300 1.516 -an-bl 378.600 1.398 -ao-ap 263.800 1.462 -ao-bu 375.900 1.097 -ao-bv 375.900 1.097 -ap-aq 295.900 1.360 -ap-ay 356.200 1.379 -aq-av 450.700 1.317 -av-aw 340.200 1.428 -av-bb 308.200 1.456 -aw-ax 416.100 1.373 -aw-bw 400.100 1.084 -ax-ay 295.400 1.468 -ax-bx 400.100 1.084 -ay-az 652.600 1.218 -bb-bc 378.600 1.398 -bb-bk 378.600 1.398 -bc-bd 378.600 1.398 -bc-by 395.700 1.086 -bd-bf 353.600 1.349 -bd-bg 378.600 1.398 -bg-bh 378.600 1.398 -bg-bz 395.700 1.086 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-cb 395.700 1.086 -bl-ci 395.700 1.086 - -ANGLE -aa-ab-ad 66.900 115.980 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 114.800 123.250 -ab-ad-af 115.500 109.220 -ad-af-ah 65.700 123.710 -ad-af-bp 48.700 117.550 -ae-ad-af 113.800 123.050 -af-ah-ai 85.600 120.190 -af-ah-bl 85.600 120.190 -ah-af-bp 48.000 116.000 -ah-ai-aj 68.800 120.020 -ah-ai-bq 48.700 119.880 -ah-bl-an 68.800 120.020 -ah-bl-ci 48.700 119.880 -ai-ah-bl 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -aj-ai-bq 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 65.600 120.770 -ak-an-bl 68.800 120.020 -an-ak-bt 48.700 119.880 -an-ao-ap 83.500 112.380 -an-ao-bu 47.500 109.560 -an-ao-bv 47.500 109.560 -an-bl-ci 48.700 119.880 -ao-an-bl 65.600 120.770 -ao-ap-aq 84.100 115.280 -ao-ap-ay 65.300 120.690 -ap-ao-bu 61.500 108.880 -ap-ao-bv 61.500 108.880 -ap-aq-av 88.100 117.190 -ap-ay-ax 87.100 112.700 -ap-ay-az 113.800 123.050 -aq-ap-ay 83.500 124.860 -aq-av-aw 90.300 112.560 -aq-av-bb 85.300 123.240 -av-aw-ax 70.300 114.190 -av-aw-bw 47.600 121.070 -av-bb-bc 67.100 120.790 -av-bb-bk 67.100 120.790 -aw-av-bb 69.300 111.040 -aw-ax-ay 67.200 121.350 -aw-ax-bx 49.000 121.760 -ax-aw-bw 49.000 121.760 -ax-ay-az 86.700 123.930 -ay-ax-bx 47.400 116.640 -bb-bc-bd 68.800 120.020 -bb-bc-by 48.700 119.880 -bb-bk-bh 68.800 120.020 -bb-bk-cb 48.700 119.880 -bc-bb-bk 68.800 120.020 -bc-bd-bf 89.300 118.960 -bc-bd-bg 68.800 120.020 -bd-bc-by 48.700 119.880 -bd-bg-bh 68.800 120.020 -bd-bg-bz 48.700 119.880 -bf-bd-bg 89.300 118.960 -bg-bh-bj 89.300 118.960 -bg-bh-bk 68.800 120.020 -bh-bg-bz 48.700 119.880 -bh-bk-cb 48.700 119.880 -bj-bh-bk 89.300 118.960 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 -bu-ao-bv 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bp 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bp 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ah-aj-ai-bq 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bl 1.100000 180.000 2.0 -ao-aq-ap-ay 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-az 1.100000 180.000 2.0 -av-bc-bb-bk 1.100000 180.000 2.0 -bb-bd-bc-by 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bd-bh-bg-bz 1.100000 180.000 2.0 -bg-bj-bh-bk 1.100000 180.000 2.0 -bb-bh-bk-cb 1.100000 180.000 2.0 -ah-an-bl-ci 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.83522 0.11740 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.90689 0.10780 -ap 1.78522 0.16360 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.71069 0.14630 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.70288 0.08320 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 0.62100 0.01000 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum.mol2 deleted file mode 100644 index 0235c2e..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum.mol2 +++ /dev/null @@ -1,95 +0,0 @@ -@MOLECULE -LIG -42 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.116 34.089 51.593 aa 1 LIG 0.062151 - 2 O1 24.130 33.737 52.553 ab 1 LIG -0.458666 - 3 C2 24.382 33.857 53.867 ad 1 LIG 0.882623 - 4 O2 25.421 34.325 54.339 ae 1 LIG -0.620416 - 5 N1 23.285 33.370 54.561 af 1 LIG -0.507889 - 6 C3 23.145 33.103 55.932 ah 1 LIG 0.215055 - 7 C4 24.213 33.121 56.843 ai 1 LIG -0.211365 - 8 C5 24.013 32.726 58.165 aj 1 LIG -0.135778 - 9 C6 22.754 32.301 58.586 ak 1 LIG -0.203225 - 10 C7 21.677 32.290 57.694 an 1 LIG 0.090403 - 11 C8 20.291 31.864 58.174 ao 1 LIG 0.028044 - 12 N2 19.960 30.456 57.872 ap 1 LIG 0.047147 - 13 N3 19.474 30.200 56.584 aq 1 LIG -0.389708 - 14 C9 19.191 29.003 56.172 av 1 LIG 0.210992 - 15 C10 19.402 27.927 57.128 aw 1 LIG -0.099042 - 16 C11 19.870 28.169 58.374 ax 1 LIG -0.191427 - 17 C12 20.202 29.503 58.840 ay 1 LIG 0.587382 - 18 O3 20.643 29.702 59.976 az 1 LIG -0.628880 - 19 C13 18.688 28.718 54.804 bb 1 LIG 0.118138 - 20 C14 18.891 29.652 53.773 bc 1 LIG -0.266609 - 21 C15 18.452 29.396 52.474 bd 1 LIG 0.224106 - 22 F1 18.654 30.313 51.502 bf 1 LIG -0.161271 - 23 C16 17.811 28.197 52.176 bg 1 LIG -0.276052 - 24 C17 17.597 27.258 53.182 bh 1 LIG 0.224106 - 25 F2 16.968 26.096 52.898 bj 1 LIG -0.161271 - 26 C18 18.028 27.520 54.483 bk 1 LIG -0.266609 - 27 C19 21.877 32.703 56.372 bl 1 LIG -0.270260 - 28 H1 24.718 33.967 50.587 bm 1 LIG 0.070959 - 29 H2 25.998 33.454 51.687 bn 1 LIG 0.070959 - 30 H3 25.427 35.126 51.711 bo 1 LIG 0.070959 - 31 H4 22.493 33.121 53.984 bp 1 LIG 0.313262 - 32 H5 25.212 33.407 56.551 bq 1 LIG 0.139336 - 33 H6 24.845 32.731 58.855 bs 1 LIG 0.147833 - 34 H7 22.617 31.977 59.607 bt 1 LIG 0.144542 - 35 H8 20.199 32.082 59.239 bu 1 LIG 0.083714 - 36 H9 19.542 32.511 57.710 bv 1 LIG 0.083714 - 37 H10 19.212 26.896 56.867 bw 1 LIG 0.118337 - 38 H11 20.025 27.344 59.054 bx 1 LIG 0.141309 - 39 H12 19.402 30.585 53.965 by 1 LIG 0.184666 - 40 H13 17.487 27.992 51.167 bz 1 LIG 0.188814 - 41 H14 17.830 26.762 55.227 cb 1 LIG 0.184666 - 42 H15 21.046 32.682 55.680 ci 1 LIG 0.215248 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 5 1 - 8 5 6 1 - 9 5 31 1 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 32 1 - 14 8 9 2 - 15 8 33 1 - 16 9 10 1 - 17 9 34 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 35 1 - 22 11 36 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 37 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 39 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 40 1 - 41 24 25 1 - 42 24 26 2 - 43 26 41 1 - 44 27 42 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum_gaff.frcmod deleted file mode 100644 index a733709..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum_gaff.frcmod +++ /dev/null @@ -1,329 +0,0 @@ -Force Field parameters of OHNLONIUYBNNFP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 15.999 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 15.999 -bb 12.011 -bc 12.011 -bd 12.011 -bf 18.988 -bg 12.011 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 372.900 1.358 -ad-ae 652.600 1.218 -ad-af 356.200 1.379 -af-ah 315.200 1.412 -af-bp 527.300 1.013 -ah-ai 378.600 1.398 -ah-bl 378.600 1.398 -ai-aj 378.600 1.398 -ai-bq 395.700 1.086 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 250.300 1.516 -an-bl 378.600 1.398 -ao-ap 263.800 1.462 -ao-bu 375.900 1.097 -ao-bv 375.900 1.097 -ap-aq 295.900 1.360 -ap-ay 356.200 1.379 -aq-av 450.700 1.317 -av-aw 340.200 1.428 -av-bb 308.200 1.456 -aw-ax 416.100 1.373 -aw-bw 400.100 1.084 -ax-ay 295.400 1.468 -ax-bx 400.100 1.084 -ay-az 652.600 1.218 -bb-bc 378.600 1.398 -bb-bk 378.600 1.398 -bc-bd 378.600 1.398 -bc-by 395.700 1.086 -bd-bf 353.600 1.349 -bd-bg 378.600 1.398 -bg-bh 378.600 1.398 -bg-bz 395.700 1.086 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-cb 395.700 1.086 -bl-ci 395.700 1.086 - -ANGLE -aa-ab-ad 66.900 115.980 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 114.800 123.250 -ab-ad-af 115.500 109.220 -ad-af-ah 65.700 123.710 -ad-af-bp 48.700 117.550 -ae-ad-af 113.800 123.050 -af-ah-ai 85.600 120.190 -af-ah-bl 85.600 120.190 -ah-af-bp 48.000 116.000 -ah-ai-aj 68.800 120.020 -ah-ai-bq 48.700 119.880 -ah-bl-an 68.800 120.020 -ah-bl-ci 48.700 119.880 -ai-ah-bl 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -aj-ai-bq 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 65.600 120.770 -ak-an-bl 68.800 120.020 -an-ak-bt 48.700 119.880 -an-ao-ap 83.500 112.380 -an-ao-bu 47.500 109.560 -an-ao-bv 47.500 109.560 -an-bl-ci 48.700 119.880 -ao-an-bl 65.600 120.770 -ao-ap-aq 84.100 115.280 -ao-ap-ay 65.300 120.690 -ap-ao-bu 61.500 108.880 -ap-ao-bv 61.500 108.880 -ap-aq-av 88.100 117.190 -ap-ay-ax 87.100 112.700 -ap-ay-az 113.800 123.050 -aq-ap-ay 83.500 124.860 -aq-av-aw 90.300 112.560 -aq-av-bb 85.300 123.240 -av-aw-ax 70.300 114.190 -av-aw-bw 47.600 121.070 -av-bb-bc 67.100 120.790 -av-bb-bk 67.100 120.790 -aw-av-bb 69.300 111.040 -aw-ax-ay 67.200 121.350 -aw-ax-bx 49.000 121.760 -ax-aw-bw 49.000 121.760 -ax-ay-az 86.700 123.930 -ay-ax-bx 47.400 116.640 -bb-bc-bd 68.800 120.020 -bb-bc-by 48.700 119.880 -bb-bk-bh 68.800 120.020 -bb-bk-cb 48.700 119.880 -bc-bb-bk 68.800 120.020 -bc-bd-bf 89.300 118.960 -bc-bd-bg 68.800 120.020 -bd-bc-by 48.700 119.880 -bd-bg-bh 68.800 120.020 -bd-bg-bz 48.700 119.880 -bf-bd-bg 89.300 118.960 -bg-bh-bj 89.300 118.960 -bg-bh-bk 68.800 120.020 -bh-bg-bz 48.700 119.880 -bh-bk-cb 48.700 119.880 -bj-bh-bk 89.300 118.960 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 -bu-ao-bv 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-bp 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-bp 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bp 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bg-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bp 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ah-aj-ai-bq 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bl 1.100000 180.000 2.0 -ao-aq-ap-ay 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ap-ax-ay-az 1.100000 180.000 2.0 -av-bc-bb-bk 1.100000 180.000 2.0 -bb-bd-bc-by 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bd-bh-bg-bz 1.100000 180.000 2.0 -bg-bj-bh-bk 1.100000 180.000 2.0 -bb-bh-bk-cb 1.100000 180.000 2.0 -ah-an-bl-ci 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.83522 0.11740 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.90689 0.10780 -ap 1.78522 0.16360 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.71069 0.14630 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.70288 0.08320 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 0.62100 0.01000 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum_stxat.mol2 deleted file mode 100644 index 60a7d2a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum_stxat.mol2 +++ /dev/null @@ -1,95 +0,0 @@ -@MOLECULE -LIG -42 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.116 34.089 51.593 c3 1 LIG 0.062151 - 2 O1 24.130 33.737 52.553 os 1 LIG -0.458666 - 3 C2 24.382 33.857 53.867 c 1 LIG 0.882623 - 4 O2 25.421 34.325 54.339 o 1 LIG -0.620416 - 5 N1 23.285 33.370 54.561 ns 1 LIG -0.507889 - 6 C3 23.145 33.103 55.932 ca 1 LIG 0.215055 - 7 C4 24.213 33.121 56.843 ca 1 LIG -0.211365 - 8 C5 24.013 32.726 58.165 ca 1 LIG -0.135778 - 9 C6 22.754 32.301 58.586 ca 1 LIG -0.203225 - 10 C7 21.677 32.290 57.694 ca 1 LIG 0.090403 - 11 C8 20.291 31.864 58.174 c3 1 LIG 0.028044 - 12 N2 19.960 30.456 57.872 n 1 LIG 0.047147 - 13 N3 19.474 30.200 56.584 nc 1 LIG -0.389708 - 14 C9 19.191 29.003 56.172 cd 1 LIG 0.210992 - 15 C10 19.402 27.927 57.128 cd 1 LIG -0.099042 - 16 C11 19.870 28.169 58.374 cc 1 LIG -0.191427 - 17 C12 20.202 29.503 58.840 c 1 LIG 0.587382 - 18 O3 20.643 29.702 59.976 o 1 LIG -0.628880 - 19 C13 18.688 28.718 54.804 ca 1 LIG 0.118138 - 20 C14 18.891 29.652 53.773 ca 1 LIG -0.266609 - 21 C15 18.452 29.396 52.474 ca 1 LIG 0.224106 - 22 F1 18.654 30.313 51.502 f 1 LIG -0.161271 - 23 C16 17.811 28.197 52.176 ca 1 LIG -0.276052 - 24 C17 17.597 27.258 53.182 ca 1 LIG 0.224106 - 25 F2 16.968 26.096 52.898 f 1 LIG -0.161271 - 26 C18 18.028 27.520 54.483 ca 1 LIG -0.266609 - 27 C19 21.877 32.703 56.372 ca 1 LIG -0.270260 - 28 H1 24.718 33.967 50.587 h1 1 LIG 0.070959 - 29 H2 25.998 33.454 51.687 h1 1 LIG 0.070959 - 30 H3 25.427 35.126 51.711 h1 1 LIG 0.070959 - 31 H4 22.493 33.121 53.984 hn 1 LIG 0.313262 - 32 H5 25.212 33.407 56.551 ha 1 LIG 0.139336 - 33 H6 24.845 32.731 58.855 ha 1 LIG 0.147833 - 34 H7 22.617 31.977 59.607 ha 1 LIG 0.144542 - 35 H8 20.199 32.082 59.239 h1 1 LIG 0.083714 - 36 H9 19.542 32.511 57.710 h1 1 LIG 0.083714 - 37 H10 19.212 26.896 56.867 ha 1 LIG 0.118337 - 38 H11 20.025 27.344 59.054 ha 1 LIG 0.141309 - 39 H12 19.402 30.585 53.965 ha 1 LIG 0.184666 - 40 H13 17.487 27.992 51.167 ha 1 LIG 0.188814 - 41 H14 17.830 26.762 55.227 ha 1 LIG 0.184666 - 42 H15 21.046 32.682 55.680 ha 1 LIG 0.215248 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 5 1 - 8 5 6 1 - 9 5 31 1 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 32 1 - 14 8 9 2 - 15 8 33 1 - 16 9 10 1 - 17 9 34 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 35 1 - 22 11 36 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 37 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 39 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 40 1 - 41 24 25 1 - 42 24 26 2 - 43 26 41 1 - 44 27 42 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum_sybyl.mol2 deleted file mode 100644 index 9ba4995..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402744-300/vacuum_sybyl.mol2 +++ /dev/null @@ -1,95 +0,0 @@ -@MOLECULE -LIG -42 44 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.116 34.089 51.593 C.aa 1 LIG 0.062151 - 2 O1 24.130 33.737 52.553 O.ab 1 LIG -0.458666 - 3 C2 24.382 33.857 53.867 C.ad 1 LIG 0.882623 - 4 O2 25.421 34.325 54.339 O.ae 1 LIG -0.620416 - 5 N1 23.285 33.370 54.561 N.af 1 LIG -0.507889 - 6 C3 23.145 33.103 55.932 C.ah 1 LIG 0.215055 - 7 C4 24.213 33.121 56.843 C.ai 1 LIG -0.211365 - 8 C5 24.013 32.726 58.165 C.aj 1 LIG -0.135778 - 9 C6 22.754 32.301 58.586 C.ak 1 LIG -0.203225 - 10 C7 21.677 32.290 57.694 C.an 1 LIG 0.090403 - 11 C8 20.291 31.864 58.174 C.ao 1 LIG 0.028044 - 12 N2 19.960 30.456 57.872 N.ap 1 LIG 0.047147 - 13 N3 19.474 30.200 56.584 N.aq 1 LIG -0.389708 - 14 C9 19.191 29.003 56.172 C.av 1 LIG 0.210992 - 15 C10 19.402 27.927 57.128 C.aw 1 LIG -0.099042 - 16 C11 19.870 28.169 58.374 C.ax 1 LIG -0.191427 - 17 C12 20.202 29.503 58.840 C.ay 1 LIG 0.587382 - 18 O3 20.643 29.702 59.976 O.az 1 LIG -0.628880 - 19 C13 18.688 28.718 54.804 C.bb 1 LIG 0.118138 - 20 C14 18.891 29.652 53.773 C.bc 1 LIG -0.266609 - 21 C15 18.452 29.396 52.474 C.bd 1 LIG 0.224106 - 22 F1 18.654 30.313 51.502 F.bf 1 LIG -0.161271 - 23 C16 17.811 28.197 52.176 C.bg 1 LIG -0.276052 - 24 C17 17.597 27.258 53.182 C.bh 1 LIG 0.224106 - 25 F2 16.968 26.096 52.898 F.bj 1 LIG -0.161271 - 26 C18 18.028 27.520 54.483 C.bk 1 LIG -0.266609 - 27 C19 21.877 32.703 56.372 C.bl 1 LIG -0.270260 - 28 H1 24.718 33.967 50.587 H.bm 1 LIG 0.070959 - 29 H2 25.998 33.454 51.687 H.bn 1 LIG 0.070959 - 30 H3 25.427 35.126 51.711 H.bo 1 LIG 0.070959 - 31 H4 22.493 33.121 53.984 H.bp 1 LIG 0.313262 - 32 H5 25.212 33.407 56.551 H.bq 1 LIG 0.139336 - 33 H6 24.845 32.731 58.855 H.bs 1 LIG 0.147833 - 34 H7 22.617 31.977 59.607 H.bt 1 LIG 0.144542 - 35 H8 20.199 32.082 59.239 H.bu 1 LIG 0.083714 - 36 H9 19.542 32.511 57.710 H.bv 1 LIG 0.083714 - 37 H10 19.212 26.896 56.867 H.bw 1 LIG 0.118337 - 38 H11 20.025 27.344 59.054 H.bx 1 LIG 0.141309 - 39 H12 19.402 30.585 53.965 H.by 1 LIG 0.184666 - 40 H13 17.487 27.992 51.167 H.bz 1 LIG 0.188814 - 41 H14 17.830 26.762 55.227 H.cb 1 LIG 0.184666 - 42 H15 21.046 32.682 55.680 H.ci 1 LIG 0.215248 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 5 1 - 8 5 6 1 - 9 5 31 1 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 32 1 - 14 8 9 2 - 15 8 33 1 - 16 9 10 1 - 17 9 34 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 35 1 - 22 11 36 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 37 1 - 30 16 17 1 - 31 16 38 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 39 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 40 1 - 41 24 25 1 - 42 24 26 2 - 43 26 41 1 - 44 27 42 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L1.frcmod deleted file mode 100644 index 30d0e64..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L1.frcmod +++ /dev/null @@ -1,354 +0,0 @@ -Force Field parameters of XTGVJZYWWMZTBJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 15.999 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 284.800 1.432 -ab-bq 375.900 1.097 -ab-bs 375.900 1.097 -ad-ae 372.900 1.358 -ae-af 652.600 1.218 -ae-ah 356.200 1.379 -ah-ai 315.200 1.412 -ah-bt 527.300 1.013 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bu 395.700 1.086 -ak-an 378.600 1.398 -ak-bv 395.700 1.086 -an-ao 378.600 1.398 -an-bw 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bx 375.900 1.097 -ap-by 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bz 400.100 1.084 -ay-az 295.400 1.468 -ay-cb 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cj 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ck 395.700 1.086 -bm-cm 395.700 1.086 - -ANGLE -aa-ab-ad 85.300 107.970 -aa-ab-bq 46.900 109.560 -aa-ab-bs 46.900 109.560 -ab-aa-bn 46.800 109.800 -ab-aa-bo 46.800 109.800 -ab-aa-bp 46.800 109.800 -ab-ad-ae 66.900 115.980 -ad-ab-bq 62.400 109.780 -ad-ab-bs 62.400 109.780 -ad-ae-af 114.800 123.250 -ad-ae-ah 115.500 109.220 -ae-ah-ai 65.700 123.710 -ae-ah-bt 48.700 117.550 -af-ae-ah 113.800 123.050 -ah-ai-aj 85.600 120.190 -ah-ai-bm 85.600 120.190 -ai-ah-bt 48.000 116.000 -ai-aj-ak 68.800 120.020 -ai-aj-bu 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cm 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bv 48.700 119.880 -ak-aj-bu 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bw 48.700 119.880 -an-ak-bv 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bw 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bx 47.500 109.560 -ao-ap-by 47.500 109.560 -ao-bm-cm 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bx 61.500 108.880 -aq-ap-by 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bz 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-cb 49.000 121.760 -ay-ax-bz 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-cb 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ck 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-ci 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cj 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cj 48.700 119.880 -bj-bl-ck 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bq-ab-bs 38.800 108.460 -bx-ap-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-bm 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bt 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bt 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-ah-bt 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-af-ae-ah 1.100000 180.000 2.0 -ah-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bu 1.100000 180.000 2.0 -aj-an-ak-bv 1.100000 180.000 2.0 -ak-ao-an-bw 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bz 1.100000 180.000 2.0 -ax-az-ay-cb 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cj 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ck 1.100000 180.000 2.0 -ai-ao-bm-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.77130 0.07260 -ae 1.86059 0.09880 -af 1.71069 0.14630 -ah 1.83522 0.11740 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 0.62100 0.01000 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L1.mol2 deleted file mode 100644 index 48626af..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L1.mol2 +++ /dev/null @@ -1,101 +0,0 @@ -@MOLECULE -L1 -45 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.053 33.119 50.365 aa 1 L1 -0.309054 - 2 C2 25.238 33.956 51.633 ab 1 L1 0.284559 - 3 O1 24.240 33.592 52.582 ad 1 L1 -0.486058 - 4 C3 24.428 33.810 53.897 ae 1 L1 0.885437 - 5 O2 25.439 34.326 54.376 af 1 L1 -0.621988 - 6 N1 23.310 33.350 54.580 ah 1 L1 -0.508812 - 7 C4 23.143 33.100 55.953 ai 1 L1 0.215128 - 8 C5 24.194 33.121 56.885 aj 1 L1 -0.211296 - 9 C6 23.967 32.732 58.206 ak 1 L1 -0.136053 - 10 C7 22.697 32.317 58.606 an 1 L1 -0.203212 - 11 C8 21.640 32.299 57.694 ao 1 L1 0.089792 - 12 C9 20.246 31.862 58.140 ap 1 L1 0.028228 - 13 N2 19.943 30.454 57.824 aq 1 L1 0.046987 - 14 N3 19.447 30.207 56.541 av 1 L1 -0.389279 - 15 C10 19.163 29.015 56.123 aw 1 L1 0.210985 - 16 C11 19.419 27.927 57.057 ax 1 L1 -0.099046 - 17 C12 19.911 28.157 58.295 ay 1 L1 -0.192112 - 18 C13 20.216 29.491 58.778 az 1 L1 0.586749 - 19 O3 20.646 29.692 59.917 bb 1 L1 -0.630132 - 20 C14 18.597 28.749 54.775 bc 1 L1 0.118133 - 21 C15 18.663 29.735 53.773 bd 1 L1 -0.266390 - 22 C16 18.127 29.509 52.505 bf 1 L1 0.224178 - 23 F1 18.182 30.483 51.567 bg 1 L1 -0.161230 - 24 C17 17.532 28.287 52.208 bh 1 L1 -0.275864 - 25 C18 17.462 27.296 53.180 bj 1 L1 0.224178 - 26 F2 16.872 26.112 52.899 bk 1 L1 -0.161230 - 27 C19 17.987 27.525 54.450 bl 1 L1 -0.266390 - 28 C20 21.867 32.705 56.374 bm 1 L1 -0.269696 - 29 H1 25.804 33.379 49.619 bn 1 L1 0.089470 - 30 H2 24.068 33.285 49.924 bo 1 L1 0.089470 - 31 H3 25.153 32.054 50.580 bp 1 L1 0.089470 - 32 H4 26.244 33.797 52.029 bq 1 L1 0.030726 - 33 H5 25.141 35.019 51.406 bs 1 L1 0.030726 - 34 H6 22.530 33.098 53.994 bt 1 L1 0.312561 - 35 H7 25.197 33.409 56.609 bu 1 L1 0.139290 - 36 H8 24.784 32.742 58.913 bv 1 L1 0.147421 - 37 H9 22.540 31.993 59.625 bw 1 L1 0.144805 - 38 H10 20.116 32.076 59.204 bx 1 L1 0.083387 - 39 H11 19.506 32.500 57.651 by 1 L1 0.083387 - 40 H12 19.252 26.896 56.783 bz 1 L1 0.118474 - 41 H13 20.111 27.328 58.957 cb 1 L1 0.140385 - 42 H14 19.125 30.692 53.968 ci 1 L1 0.184481 - 43 H15 17.126 28.105 51.221 cj 1 L1 0.189067 - 44 H16 17.887 26.727 55.170 ck 1 L1 0.184481 - 45 H17 21.050 32.676 55.668 cm 1 L1 0.215886 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 32 1 - 7 2 33 1 - 8 3 4 1 - 9 4 5 2 - 10 4 6 1 - 11 6 7 1 - 12 6 34 1 - 13 7 8 2 - 14 7 28 1 - 15 8 9 1 - 16 8 35 1 - 17 9 10 2 - 18 9 36 1 - 19 10 11 1 - 20 10 37 1 - 21 11 12 1 - 22 11 28 2 - 23 12 13 1 - 24 12 38 1 - 25 12 39 1 - 26 13 14 1 - 27 13 18 1 - 28 14 15 2 - 29 15 16 1 - 30 15 20 1 - 31 16 17 2 - 32 16 40 1 - 33 17 18 1 - 34 17 41 1 - 35 18 19 2 - 36 20 21 2 - 37 20 27 1 - 38 21 22 1 - 39 21 42 1 - 40 22 23 1 - 41 22 24 2 - 42 24 25 1 - 43 24 43 1 - 44 25 26 1 - 45 25 27 2 - 46 27 44 1 - 47 28 45 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L2.frcmod deleted file mode 100644 index 30d0e64..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L2.frcmod +++ /dev/null @@ -1,354 +0,0 @@ -Force Field parameters of XTGVJZYWWMZTBJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 15.999 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 284.800 1.432 -ab-bq 375.900 1.097 -ab-bs 375.900 1.097 -ad-ae 372.900 1.358 -ae-af 652.600 1.218 -ae-ah 356.200 1.379 -ah-ai 315.200 1.412 -ah-bt 527.300 1.013 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bu 395.700 1.086 -ak-an 378.600 1.398 -ak-bv 395.700 1.086 -an-ao 378.600 1.398 -an-bw 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bx 375.900 1.097 -ap-by 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bz 400.100 1.084 -ay-az 295.400 1.468 -ay-cb 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cj 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ck 395.700 1.086 -bm-cm 395.700 1.086 - -ANGLE -aa-ab-ad 85.300 107.970 -aa-ab-bq 46.900 109.560 -aa-ab-bs 46.900 109.560 -ab-aa-bn 46.800 109.800 -ab-aa-bo 46.800 109.800 -ab-aa-bp 46.800 109.800 -ab-ad-ae 66.900 115.980 -ad-ab-bq 62.400 109.780 -ad-ab-bs 62.400 109.780 -ad-ae-af 114.800 123.250 -ad-ae-ah 115.500 109.220 -ae-ah-ai 65.700 123.710 -ae-ah-bt 48.700 117.550 -af-ae-ah 113.800 123.050 -ah-ai-aj 85.600 120.190 -ah-ai-bm 85.600 120.190 -ai-ah-bt 48.000 116.000 -ai-aj-ak 68.800 120.020 -ai-aj-bu 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cm 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bv 48.700 119.880 -ak-aj-bu 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bw 48.700 119.880 -an-ak-bv 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bw 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bx 47.500 109.560 -ao-ap-by 47.500 109.560 -ao-bm-cm 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bx 61.500 108.880 -aq-ap-by 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bz 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-cb 49.000 121.760 -ay-ax-bz 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-cb 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ck 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-ci 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cj 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cj 48.700 119.880 -bj-bl-ck 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bq-ab-bs 38.800 108.460 -bx-ap-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-bm 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bt 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bt 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-ah-bt 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-af-ae-ah 1.100000 180.000 2.0 -ah-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bu 1.100000 180.000 2.0 -aj-an-ak-bv 1.100000 180.000 2.0 -ak-ao-an-bw 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bz 1.100000 180.000 2.0 -ax-az-ay-cb 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cj 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ck 1.100000 180.000 2.0 -ai-ao-bm-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.77130 0.07260 -ae 1.86059 0.09880 -af 1.71069 0.14630 -ah 1.83522 0.11740 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 0.62100 0.01000 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L2.mol2 deleted file mode 100644 index 84f9600..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/L2.mol2 +++ /dev/null @@ -1,101 +0,0 @@ -@MOLECULE -L2 -45 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.053 33.119 50.365 aa 1 L2 -0.309054 - 2 C2 25.238 33.956 51.633 ab 1 L2 0.284559 - 3 O1 24.240 33.592 52.582 ad 1 L2 -0.486058 - 4 C3 24.428 33.810 53.897 ae 1 L2 0.885437 - 5 O2 25.439 34.326 54.376 af 1 L2 -0.621988 - 6 N1 23.310 33.350 54.580 ah 1 L2 -0.508812 - 7 C4 23.143 33.100 55.953 ai 1 L2 0.215128 - 8 C5 24.194 33.121 56.885 aj 1 L2 -0.211296 - 9 C6 23.967 32.732 58.206 ak 1 L2 -0.136053 - 10 C7 22.697 32.317 58.606 an 1 L2 -0.203212 - 11 C8 21.640 32.299 57.694 ao 1 L2 0.089792 - 12 C9 20.246 31.862 58.140 ap 1 L2 0.028228 - 13 N2 19.943 30.454 57.824 aq 1 L2 0.046987 - 14 N3 19.447 30.207 56.541 av 1 L2 -0.389279 - 15 C10 19.163 29.015 56.123 aw 1 L2 0.210985 - 16 C11 19.419 27.927 57.057 ax 1 L2 -0.099046 - 17 C12 19.911 28.157 58.295 ay 1 L2 -0.192112 - 18 C13 20.216 29.491 58.778 az 1 L2 0.586749 - 19 O3 20.646 29.692 59.917 bb 1 L2 -0.630132 - 20 C14 18.597 28.749 54.775 bc 1 L2 0.118133 - 21 C15 18.663 29.735 53.773 bd 1 L2 -0.266390 - 22 C16 18.127 29.509 52.505 bf 1 L2 0.224178 - 23 F1 18.182 30.483 51.567 bg 1 L2 -0.161230 - 24 C17 17.532 28.287 52.208 bh 1 L2 -0.275864 - 25 C18 17.462 27.296 53.180 bj 1 L2 0.224178 - 26 F2 16.872 26.112 52.899 bk 1 L2 -0.161230 - 27 C19 17.987 27.525 54.450 bl 1 L2 -0.266390 - 28 C20 21.867 32.705 56.374 bm 1 L2 -0.269696 - 29 H1 25.804 33.379 49.619 bn 1 L2 0.089470 - 30 H2 24.068 33.285 49.924 bo 1 L2 0.089470 - 31 H3 25.153 32.054 50.580 bp 1 L2 0.089470 - 32 H4 26.244 33.797 52.029 bq 1 L2 0.030726 - 33 H5 25.141 35.019 51.406 bs 1 L2 0.030726 - 34 H6 22.530 33.098 53.994 bt 1 L2 0.312561 - 35 H7 25.197 33.409 56.609 bu 1 L2 0.139290 - 36 H8 24.784 32.742 58.913 bv 1 L2 0.147421 - 37 H9 22.540 31.993 59.625 bw 1 L2 0.144805 - 38 H10 20.116 32.076 59.204 bx 1 L2 0.083387 - 39 H11 19.506 32.500 57.651 by 1 L2 0.083387 - 40 H12 19.252 26.896 56.783 bz 1 L2 0.118474 - 41 H13 20.111 27.328 58.957 cb 1 L2 0.140385 - 42 H14 19.125 30.692 53.968 ci 1 L2 0.184481 - 43 H15 17.126 28.105 51.221 cj 1 L2 0.189067 - 44 H16 17.887 26.727 55.170 ck 1 L2 0.184481 - 45 H17 21.050 32.676 55.668 cm 1 L2 0.215886 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 32 1 - 7 2 33 1 - 8 3 4 1 - 9 4 5 2 - 10 4 6 1 - 11 6 7 1 - 12 6 34 1 - 13 7 8 2 - 14 7 28 1 - 15 8 9 1 - 16 8 35 1 - 17 9 10 2 - 18 9 36 1 - 19 10 11 1 - 20 10 37 1 - 21 11 12 1 - 22 11 28 2 - 23 12 13 1 - 24 12 38 1 - 25 12 39 1 - 26 13 14 1 - 27 13 18 1 - 28 14 15 2 - 29 15 16 1 - 30 15 20 1 - 31 16 17 2 - 32 16 40 1 - 33 17 18 1 - 34 17 41 1 - 35 18 19 2 - 36 20 21 2 - 37 20 27 1 - 38 21 22 1 - 39 21 42 1 - 40 22 23 1 - 41 22 24 2 - 42 24 25 1 - 43 24 43 1 - 44 25 26 1 - 45 25 27 2 - 46 27 44 1 - 47 28 45 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/leaprc_header deleted file mode 100644 index d272f5a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/leaprc_header +++ /dev/null @@ -1,48 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "O" "sp3" } - { "ae" "C" "sp2" } - { "af" "O" "sp2" } - { "ah" "N" "sp3" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp3" } - { "aq" "N" "sp3" } - { "av" "N" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "O" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "F" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "F" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/ligand.ac deleted file mode 100644 index ed69c78..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/ligand.ac +++ /dev/null @@ -1,94 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H17 C20 N3 O3 F2 -ATOM 1 C1 MOL 1 25.053 33.119 50.365 0.000000 c3 -ATOM 2 C2 MOL 1 25.238 33.956 51.633 0.000000 c3 -ATOM 3 O1 MOL 1 24.240 33.592 52.582 0.000000 os -ATOM 4 C3 MOL 1 24.428 33.810 53.897 0.000000 c -ATOM 5 O2 MOL 1 25.439 34.326 54.376 0.000000 o -ATOM 6 N1 MOL 1 23.310 33.350 54.580 0.000000 ns -ATOM 7 C4 MOL 1 23.143 33.100 55.953 0.000000 ca -ATOM 8 C5 MOL 1 24.194 33.121 56.885 0.000000 ca -ATOM 9 C6 MOL 1 23.967 32.732 58.206 0.000000 ca -ATOM 10 C7 MOL 1 22.697 32.317 58.606 0.000000 ca -ATOM 11 C8 MOL 1 21.640 32.299 57.694 0.000000 ca -ATOM 12 C9 MOL 1 20.246 31.862 58.140 0.000000 c3 -ATOM 13 N2 MOL 1 19.943 30.454 57.824 0.000000 n -ATOM 14 N3 MOL 1 19.447 30.207 56.541 0.000000 nc -ATOM 15 C10 MOL 1 19.163 29.015 56.123 0.000000 cd -ATOM 16 C11 MOL 1 19.419 27.927 57.057 0.000000 cd -ATOM 17 C12 MOL 1 19.911 28.157 58.295 0.000000 cc -ATOM 18 C13 MOL 1 20.216 29.491 58.778 0.000000 c -ATOM 19 O3 MOL 1 20.646 29.692 59.917 0.000000 o -ATOM 20 C14 MOL 1 18.597 28.749 54.775 0.000000 ca -ATOM 21 C15 MOL 1 18.663 29.735 53.773 0.000000 ca -ATOM 22 C16 MOL 1 18.127 29.509 52.505 0.000000 ca -ATOM 23 F1 MOL 1 18.182 30.483 51.567 0.000000 f -ATOM 24 C17 MOL 1 17.532 28.287 52.208 0.000000 ca -ATOM 25 C18 MOL 1 17.462 27.296 53.180 0.000000 ca -ATOM 26 F2 MOL 1 16.872 26.112 52.899 0.000000 f -ATOM 27 C19 MOL 1 17.987 27.525 54.450 0.000000 ca -ATOM 28 C20 MOL 1 21.867 32.705 56.374 0.000000 ca -ATOM 29 H1 MOL 1 25.804 33.379 49.619 0.000000 hc -ATOM 30 H2 MOL 1 24.068 33.285 49.924 0.000000 hc -ATOM 31 H3 MOL 1 25.153 32.054 50.580 0.000000 hc -ATOM 32 H4 MOL 1 26.244 33.797 52.029 0.000000 h1 -ATOM 33 H5 MOL 1 25.141 35.019 51.406 0.000000 h1 -ATOM 34 H6 MOL 1 22.530 33.098 53.994 0.000000 hn -ATOM 35 H7 MOL 1 25.197 33.409 56.609 0.000000 ha -ATOM 36 H8 MOL 1 24.784 32.742 58.913 0.000000 ha -ATOM 37 H9 MOL 1 22.540 31.993 59.625 0.000000 ha -ATOM 38 H10 MOL 1 20.116 32.076 59.204 0.000000 h1 -ATOM 39 H11 MOL 1 19.506 32.500 57.651 0.000000 h1 -ATOM 40 H12 MOL 1 19.252 26.896 56.783 0.000000 ha -ATOM 41 H13 MOL 1 20.111 27.328 58.957 0.000000 ha -ATOM 42 H14 MOL 1 19.125 30.692 53.968 0.000000 ha -ATOM 43 H15 MOL 1 17.126 28.105 51.221 0.000000 ha -ATOM 44 H16 MOL 1 17.887 26.727 55.170 0.000000 ha -ATOM 45 H17 MOL 1 21.050 32.676 55.668 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 29 1 C1 H1 -BOND 3 1 30 1 C1 H2 -BOND 4 1 31 1 C1 H3 -BOND 5 2 3 1 C2 O1 -BOND 6 2 32 1 C2 H4 -BOND 7 2 33 1 C2 H5 -BOND 8 3 4 1 O1 C3 -BOND 9 4 5 2 C3 O2 -BOND 10 4 6 1 C3 N1 -BOND 11 6 7 1 N1 C4 -BOND 12 6 34 1 N1 H6 -BOND 13 7 8 7 C4 C5 -BOND 14 7 28 8 C4 C20 -BOND 15 8 9 8 C5 C6 -BOND 16 8 35 1 C5 H7 -BOND 17 9 10 7 C6 C7 -BOND 18 9 36 1 C6 H8 -BOND 19 10 11 8 C7 C8 -BOND 20 10 37 1 C7 H9 -BOND 21 11 12 1 C8 C9 -BOND 22 11 28 7 C8 C20 -BOND 23 12 13 1 C9 N2 -BOND 24 12 38 1 C9 H10 -BOND 25 12 39 1 C9 H11 -BOND 26 13 14 1 N2 N3 -BOND 27 13 18 1 N2 C13 -BOND 28 14 15 2 N3 C10 -BOND 29 15 16 1 C10 C11 -BOND 30 15 20 1 C10 C14 -BOND 31 16 17 2 C11 C12 -BOND 32 16 40 1 C11 H12 -BOND 33 17 18 1 C12 C13 -BOND 34 17 41 1 C12 H13 -BOND 35 18 19 2 C13 O3 -BOND 36 20 21 7 C14 C15 -BOND 37 20 27 8 C14 C19 -BOND 38 21 22 8 C15 C16 -BOND 39 21 42 1 C15 H14 -BOND 40 22 23 1 C16 F1 -BOND 41 22 24 7 C16 C17 -BOND 42 24 25 8 C17 C18 -BOND 43 24 43 1 C17 H15 -BOND 44 25 26 1 C18 F2 -BOND 45 25 27 7 C18 C19 -BOND 46 27 44 1 C19 H16 -BOND 47 28 45 1 C20 H17 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/ligand.stxff deleted file mode 100644 index 07605de..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/ligand.stxff +++ /dev/null @@ -1,155 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan - -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c os harmonic 1.358 372.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c os c3 harmonic 115.980 66.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm o c os harmonic 123.250 114.800 gaff nan nan -angleterm ns c os harmonic 109.220 115.500 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 os c amber -0.8000 0.0000 0.3830 0.0000 gaff nan nan -dihedralterm o c os c3 amber -1.4000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm ns c os c3 amber 0.0000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os c amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm ns o c os amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum.frcmod deleted file mode 100644 index 30d0e64..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum.frcmod +++ /dev/null @@ -1,354 +0,0 @@ -Force Field parameters of XTGVJZYWWMZTBJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 15.999 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 284.800 1.432 -ab-bq 375.900 1.097 -ab-bs 375.900 1.097 -ad-ae 372.900 1.358 -ae-af 652.600 1.218 -ae-ah 356.200 1.379 -ah-ai 315.200 1.412 -ah-bt 527.300 1.013 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bu 395.700 1.086 -ak-an 378.600 1.398 -ak-bv 395.700 1.086 -an-ao 378.600 1.398 -an-bw 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bx 375.900 1.097 -ap-by 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bz 400.100 1.084 -ay-az 295.400 1.468 -ay-cb 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cj 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ck 395.700 1.086 -bm-cm 395.700 1.086 - -ANGLE -aa-ab-ad 85.300 107.970 -aa-ab-bq 46.900 109.560 -aa-ab-bs 46.900 109.560 -ab-aa-bn 46.800 109.800 -ab-aa-bo 46.800 109.800 -ab-aa-bp 46.800 109.800 -ab-ad-ae 66.900 115.980 -ad-ab-bq 62.400 109.780 -ad-ab-bs 62.400 109.780 -ad-ae-af 114.800 123.250 -ad-ae-ah 115.500 109.220 -ae-ah-ai 65.700 123.710 -ae-ah-bt 48.700 117.550 -af-ae-ah 113.800 123.050 -ah-ai-aj 85.600 120.190 -ah-ai-bm 85.600 120.190 -ai-ah-bt 48.000 116.000 -ai-aj-ak 68.800 120.020 -ai-aj-bu 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cm 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bv 48.700 119.880 -ak-aj-bu 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bw 48.700 119.880 -an-ak-bv 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bw 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bx 47.500 109.560 -ao-ap-by 47.500 109.560 -ao-bm-cm 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bx 61.500 108.880 -aq-ap-by 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bz 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-cb 49.000 121.760 -ay-ax-bz 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-cb 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ck 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-ci 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cj 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cj 48.700 119.880 -bj-bl-ck 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bq-ab-bs 38.800 108.460 -bx-ap-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-bm 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bt 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bt 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-ah-bt 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-af-ae-ah 1.100000 180.000 2.0 -ah-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bu 1.100000 180.000 2.0 -aj-an-ak-bv 1.100000 180.000 2.0 -ak-ao-an-bw 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bz 1.100000 180.000 2.0 -ax-az-ay-cb 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cj 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ck 1.100000 180.000 2.0 -ai-ao-bm-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.77130 0.07260 -ae 1.86059 0.09880 -af 1.71069 0.14630 -ah 1.83522 0.11740 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 0.62100 0.01000 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum.mol2 deleted file mode 100644 index d2ee0d5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum.mol2 +++ /dev/null @@ -1,101 +0,0 @@ -@MOLECULE -LIG -45 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.053 33.119 50.365 aa 1 LIG -0.309054 - 2 C2 25.238 33.956 51.633 ab 1 LIG 0.284559 - 3 O1 24.240 33.592 52.582 ad 1 LIG -0.486058 - 4 C3 24.428 33.810 53.897 ae 1 LIG 0.885437 - 5 O2 25.439 34.326 54.376 af 1 LIG -0.621988 - 6 N1 23.310 33.350 54.580 ah 1 LIG -0.508812 - 7 C4 23.143 33.100 55.953 ai 1 LIG 0.215128 - 8 C5 24.194 33.121 56.885 aj 1 LIG -0.211296 - 9 C6 23.967 32.732 58.206 ak 1 LIG -0.136053 - 10 C7 22.697 32.317 58.606 an 1 LIG -0.203212 - 11 C8 21.640 32.299 57.694 ao 1 LIG 0.089792 - 12 C9 20.246 31.862 58.140 ap 1 LIG 0.028228 - 13 N2 19.943 30.454 57.824 aq 1 LIG 0.046987 - 14 N3 19.447 30.207 56.541 av 1 LIG -0.389279 - 15 C10 19.163 29.015 56.123 aw 1 LIG 0.210985 - 16 C11 19.419 27.927 57.057 ax 1 LIG -0.099046 - 17 C12 19.911 28.157 58.295 ay 1 LIG -0.192112 - 18 C13 20.216 29.491 58.778 az 1 LIG 0.586749 - 19 O3 20.646 29.692 59.917 bb 1 LIG -0.630132 - 20 C14 18.597 28.749 54.775 bc 1 LIG 0.118133 - 21 C15 18.663 29.735 53.773 bd 1 LIG -0.266390 - 22 C16 18.127 29.509 52.505 bf 1 LIG 0.224178 - 23 F1 18.182 30.483 51.567 bg 1 LIG -0.161230 - 24 C17 17.532 28.287 52.208 bh 1 LIG -0.275864 - 25 C18 17.462 27.296 53.180 bj 1 LIG 0.224178 - 26 F2 16.872 26.112 52.899 bk 1 LIG -0.161230 - 27 C19 17.987 27.525 54.450 bl 1 LIG -0.266390 - 28 C20 21.867 32.705 56.374 bm 1 LIG -0.269696 - 29 H1 25.804 33.379 49.619 bn 1 LIG 0.089470 - 30 H2 24.068 33.285 49.924 bo 1 LIG 0.089470 - 31 H3 25.153 32.054 50.580 bp 1 LIG 0.089470 - 32 H4 26.244 33.797 52.029 bq 1 LIG 0.030726 - 33 H5 25.141 35.019 51.406 bs 1 LIG 0.030726 - 34 H6 22.530 33.098 53.994 bt 1 LIG 0.312561 - 35 H7 25.197 33.409 56.609 bu 1 LIG 0.139290 - 36 H8 24.784 32.742 58.913 bv 1 LIG 0.147421 - 37 H9 22.540 31.993 59.625 bw 1 LIG 0.144805 - 38 H10 20.116 32.076 59.204 bx 1 LIG 0.083387 - 39 H11 19.506 32.500 57.651 by 1 LIG 0.083387 - 40 H12 19.252 26.896 56.783 bz 1 LIG 0.118474 - 41 H13 20.111 27.328 58.957 cb 1 LIG 0.140385 - 42 H14 19.125 30.692 53.968 ci 1 LIG 0.184481 - 43 H15 17.126 28.105 51.221 cj 1 LIG 0.189067 - 44 H16 17.887 26.727 55.170 ck 1 LIG 0.184481 - 45 H17 21.050 32.676 55.668 cm 1 LIG 0.215886 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 32 1 - 7 2 33 1 - 8 3 4 1 - 9 4 5 2 - 10 4 6 1 - 11 6 7 1 - 12 6 34 1 - 13 7 8 2 - 14 7 28 1 - 15 8 9 1 - 16 8 35 1 - 17 9 10 2 - 18 9 36 1 - 19 10 11 1 - 20 10 37 1 - 21 11 12 1 - 22 11 28 2 - 23 12 13 1 - 24 12 38 1 - 25 12 39 1 - 26 13 14 1 - 27 13 18 1 - 28 14 15 2 - 29 15 16 1 - 30 15 20 1 - 31 16 17 2 - 32 16 40 1 - 33 17 18 1 - 34 17 41 1 - 35 18 19 2 - 36 20 21 2 - 37 20 27 1 - 38 21 22 1 - 39 21 42 1 - 40 22 23 1 - 41 22 24 2 - 42 24 25 1 - 43 24 43 1 - 44 25 26 1 - 45 25 27 2 - 46 27 44 1 - 47 28 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum_gaff.frcmod deleted file mode 100644 index 30d0e64..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum_gaff.frcmod +++ /dev/null @@ -1,354 +0,0 @@ -Force Field parameters of XTGVJZYWWMZTBJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 15.999 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 284.800 1.432 -ab-bq 375.900 1.097 -ab-bs 375.900 1.097 -ad-ae 372.900 1.358 -ae-af 652.600 1.218 -ae-ah 356.200 1.379 -ah-ai 315.200 1.412 -ah-bt 527.300 1.013 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bu 395.700 1.086 -ak-an 378.600 1.398 -ak-bv 395.700 1.086 -an-ao 378.600 1.398 -an-bw 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bx 375.900 1.097 -ap-by 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bz 400.100 1.084 -ay-az 295.400 1.468 -ay-cb 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cj 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ck 395.700 1.086 -bm-cm 395.700 1.086 - -ANGLE -aa-ab-ad 85.300 107.970 -aa-ab-bq 46.900 109.560 -aa-ab-bs 46.900 109.560 -ab-aa-bn 46.800 109.800 -ab-aa-bo 46.800 109.800 -ab-aa-bp 46.800 109.800 -ab-ad-ae 66.900 115.980 -ad-ab-bq 62.400 109.780 -ad-ab-bs 62.400 109.780 -ad-ae-af 114.800 123.250 -ad-ae-ah 115.500 109.220 -ae-ah-ai 65.700 123.710 -ae-ah-bt 48.700 117.550 -af-ae-ah 113.800 123.050 -ah-ai-aj 85.600 120.190 -ah-ai-bm 85.600 120.190 -ai-ah-bt 48.000 116.000 -ai-aj-ak 68.800 120.020 -ai-aj-bu 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cm 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bv 48.700 119.880 -ak-aj-bu 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bw 48.700 119.880 -an-ak-bv 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bw 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bx 47.500 109.560 -ao-ap-by 47.500 109.560 -ao-bm-cm 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bx 61.500 108.880 -aq-ap-by 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bz 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-cb 49.000 121.760 -ay-ax-bz 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-cb 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ck 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-ci 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cj 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cj 48.700 119.880 -bj-bl-ck 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bq-ab-bs 38.800 108.460 -bx-ap-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-bm 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bt 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bt 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-ah-bt 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-af-ae-ah 1.100000 180.000 2.0 -ah-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bu 1.100000 180.000 2.0 -aj-an-ak-bv 1.100000 180.000 2.0 -ak-ao-an-bw 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bz 1.100000 180.000 2.0 -ax-az-ay-cb 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cj 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ck 1.100000 180.000 2.0 -ai-ao-bm-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.77130 0.07260 -ae 1.86059 0.09880 -af 1.71069 0.14630 -ah 1.83522 0.11740 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 0.62100 0.01000 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum_stxat.mol2 deleted file mode 100644 index aa2d1bd..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum_stxat.mol2 +++ /dev/null @@ -1,101 +0,0 @@ -@MOLECULE -LIG -45 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.053 33.119 50.365 c3 1 LIG -0.309054 - 2 C2 25.238 33.956 51.633 c3 1 LIG 0.284559 - 3 O1 24.240 33.592 52.582 os 1 LIG -0.486058 - 4 C3 24.428 33.810 53.897 c 1 LIG 0.885437 - 5 O2 25.439 34.326 54.376 o 1 LIG -0.621988 - 6 N1 23.310 33.350 54.580 ns 1 LIG -0.508812 - 7 C4 23.143 33.100 55.953 ca 1 LIG 0.215128 - 8 C5 24.194 33.121 56.885 ca 1 LIG -0.211296 - 9 C6 23.967 32.732 58.206 ca 1 LIG -0.136053 - 10 C7 22.697 32.317 58.606 ca 1 LIG -0.203212 - 11 C8 21.640 32.299 57.694 ca 1 LIG 0.089792 - 12 C9 20.246 31.862 58.140 c3 1 LIG 0.028228 - 13 N2 19.943 30.454 57.824 n 1 LIG 0.046987 - 14 N3 19.447 30.207 56.541 nc 1 LIG -0.389279 - 15 C10 19.163 29.015 56.123 cd 1 LIG 0.210985 - 16 C11 19.419 27.927 57.057 cd 1 LIG -0.099046 - 17 C12 19.911 28.157 58.295 cc 1 LIG -0.192112 - 18 C13 20.216 29.491 58.778 c 1 LIG 0.586749 - 19 O3 20.646 29.692 59.917 o 1 LIG -0.630132 - 20 C14 18.597 28.749 54.775 ca 1 LIG 0.118133 - 21 C15 18.663 29.735 53.773 ca 1 LIG -0.266390 - 22 C16 18.127 29.509 52.505 ca 1 LIG 0.224178 - 23 F1 18.182 30.483 51.567 f 1 LIG -0.161230 - 24 C17 17.532 28.287 52.208 ca 1 LIG -0.275864 - 25 C18 17.462 27.296 53.180 ca 1 LIG 0.224178 - 26 F2 16.872 26.112 52.899 f 1 LIG -0.161230 - 27 C19 17.987 27.525 54.450 ca 1 LIG -0.266390 - 28 C20 21.867 32.705 56.374 ca 1 LIG -0.269696 - 29 H1 25.804 33.379 49.619 hc 1 LIG 0.089470 - 30 H2 24.068 33.285 49.924 hc 1 LIG 0.089470 - 31 H3 25.153 32.054 50.580 hc 1 LIG 0.089470 - 32 H4 26.244 33.797 52.029 h1 1 LIG 0.030726 - 33 H5 25.141 35.019 51.406 h1 1 LIG 0.030726 - 34 H6 22.530 33.098 53.994 hn 1 LIG 0.312561 - 35 H7 25.197 33.409 56.609 ha 1 LIG 0.139290 - 36 H8 24.784 32.742 58.913 ha 1 LIG 0.147421 - 37 H9 22.540 31.993 59.625 ha 1 LIG 0.144805 - 38 H10 20.116 32.076 59.204 h1 1 LIG 0.083387 - 39 H11 19.506 32.500 57.651 h1 1 LIG 0.083387 - 40 H12 19.252 26.896 56.783 ha 1 LIG 0.118474 - 41 H13 20.111 27.328 58.957 ha 1 LIG 0.140385 - 42 H14 19.125 30.692 53.968 ha 1 LIG 0.184481 - 43 H15 17.126 28.105 51.221 ha 1 LIG 0.189067 - 44 H16 17.887 26.727 55.170 ha 1 LIG 0.184481 - 45 H17 21.050 32.676 55.668 ha 1 LIG 0.215886 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 32 1 - 7 2 33 1 - 8 3 4 1 - 9 4 5 2 - 10 4 6 1 - 11 6 7 1 - 12 6 34 1 - 13 7 8 2 - 14 7 28 1 - 15 8 9 1 - 16 8 35 1 - 17 9 10 2 - 18 9 36 1 - 19 10 11 1 - 20 10 37 1 - 21 11 12 1 - 22 11 28 2 - 23 12 13 1 - 24 12 38 1 - 25 12 39 1 - 26 13 14 1 - 27 13 18 1 - 28 14 15 2 - 29 15 16 1 - 30 15 20 1 - 31 16 17 2 - 32 16 40 1 - 33 17 18 1 - 34 17 41 1 - 35 18 19 2 - 36 20 21 2 - 37 20 27 1 - 38 21 22 1 - 39 21 42 1 - 40 22 23 1 - 41 22 24 2 - 42 24 25 1 - 43 24 43 1 - 44 25 26 1 - 45 25 27 2 - 46 27 44 1 - 47 28 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum_sybyl.mol2 deleted file mode 100644 index 994a302..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402745-200/vacuum_sybyl.mol2 +++ /dev/null @@ -1,101 +0,0 @@ -@MOLECULE -LIG -45 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.053 33.119 50.365 C.aa 1 LIG -0.309054 - 2 C2 25.238 33.956 51.633 C.ab 1 LIG 0.284559 - 3 O1 24.240 33.592 52.582 O.ad 1 LIG -0.486058 - 4 C3 24.428 33.810 53.897 C.ae 1 LIG 0.885437 - 5 O2 25.439 34.326 54.376 O.af 1 LIG -0.621988 - 6 N1 23.310 33.350 54.580 N.ah 1 LIG -0.508812 - 7 C4 23.143 33.100 55.953 C.ai 1 LIG 0.215128 - 8 C5 24.194 33.121 56.885 C.aj 1 LIG -0.211296 - 9 C6 23.967 32.732 58.206 C.ak 1 LIG -0.136053 - 10 C7 22.697 32.317 58.606 C.an 1 LIG -0.203212 - 11 C8 21.640 32.299 57.694 C.ao 1 LIG 0.089792 - 12 C9 20.246 31.862 58.140 C.ap 1 LIG 0.028228 - 13 N2 19.943 30.454 57.824 N.aq 1 LIG 0.046987 - 14 N3 19.447 30.207 56.541 N.av 1 LIG -0.389279 - 15 C10 19.163 29.015 56.123 C.aw 1 LIG 0.210985 - 16 C11 19.419 27.927 57.057 C.ax 1 LIG -0.099046 - 17 C12 19.911 28.157 58.295 C.ay 1 LIG -0.192112 - 18 C13 20.216 29.491 58.778 C.az 1 LIG 0.586749 - 19 O3 20.646 29.692 59.917 O.bb 1 LIG -0.630132 - 20 C14 18.597 28.749 54.775 C.bc 1 LIG 0.118133 - 21 C15 18.663 29.735 53.773 C.bd 1 LIG -0.266390 - 22 C16 18.127 29.509 52.505 C.bf 1 LIG 0.224178 - 23 F1 18.182 30.483 51.567 F.bg 1 LIG -0.161230 - 24 C17 17.532 28.287 52.208 C.bh 1 LIG -0.275864 - 25 C18 17.462 27.296 53.180 C.bj 1 LIG 0.224178 - 26 F2 16.872 26.112 52.899 F.bk 1 LIG -0.161230 - 27 C19 17.987 27.525 54.450 C.bl 1 LIG -0.266390 - 28 C20 21.867 32.705 56.374 C.bm 1 LIG -0.269696 - 29 H1 25.804 33.379 49.619 H.bn 1 LIG 0.089470 - 30 H2 24.068 33.285 49.924 H.bo 1 LIG 0.089470 - 31 H3 25.153 32.054 50.580 H.bp 1 LIG 0.089470 - 32 H4 26.244 33.797 52.029 H.bq 1 LIG 0.030726 - 33 H5 25.141 35.019 51.406 H.bs 1 LIG 0.030726 - 34 H6 22.530 33.098 53.994 H.bt 1 LIG 0.312561 - 35 H7 25.197 33.409 56.609 H.bu 1 LIG 0.139290 - 36 H8 24.784 32.742 58.913 H.bv 1 LIG 0.147421 - 37 H9 22.540 31.993 59.625 H.bw 1 LIG 0.144805 - 38 H10 20.116 32.076 59.204 H.bx 1 LIG 0.083387 - 39 H11 19.506 32.500 57.651 H.by 1 LIG 0.083387 - 40 H12 19.252 26.896 56.783 H.bz 1 LIG 0.118474 - 41 H13 20.111 27.328 58.957 H.cb 1 LIG 0.140385 - 42 H14 19.125 30.692 53.968 H.ci 1 LIG 0.184481 - 43 H15 17.126 28.105 51.221 H.cj 1 LIG 0.189067 - 44 H16 17.887 26.727 55.170 H.ck 1 LIG 0.184481 - 45 H17 21.050 32.676 55.668 H.cm 1 LIG 0.215886 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 32 1 - 7 2 33 1 - 8 3 4 1 - 9 4 5 2 - 10 4 6 1 - 11 6 7 1 - 12 6 34 1 - 13 7 8 2 - 14 7 28 1 - 15 8 9 1 - 16 8 35 1 - 17 9 10 2 - 18 9 36 1 - 19 10 11 1 - 20 10 37 1 - 21 11 12 1 - 22 11 28 2 - 23 12 13 1 - 24 12 38 1 - 25 12 39 1 - 26 13 14 1 - 27 13 18 1 - 28 14 15 2 - 29 15 16 1 - 30 15 20 1 - 31 16 17 2 - 32 16 40 1 - 33 17 18 1 - 34 17 41 1 - 35 18 19 2 - 36 20 21 2 - 37 20 27 1 - 38 21 22 1 - 39 21 42 1 - 40 22 23 1 - 41 22 24 2 - 42 24 25 1 - 43 24 43 1 - 44 25 26 1 - 45 25 27 2 - 46 27 44 1 - 47 28 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L1.frcmod deleted file mode 100644 index 0069d8c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L1.frcmod +++ /dev/null @@ -1,337 +0,0 @@ -Force Field parameters of COBYLGKSTSIKLJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 15.999 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 450.700 1.317 -ab-ah 369.100 1.369 -ad-ae 185.100 1.401 -ae-af 367.900 1.362 -af-ah 450.700 1.317 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bq 395.700 1.086 -ak-an 378.600 1.398 -ak-bs 395.700 1.086 -an-ao 378.600 1.398 -an-bt 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bw 400.100 1.084 -ay-az 295.400 1.468 -ay-bx 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-by 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-bz 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-cb 395.700 1.086 -bm-ci 395.700 1.086 - -ANGLE -aa-ab-ad 83.900 122.410 -aa-ab-ah 83.200 120.950 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 91.700 104.670 -ab-ah-af 73.900 105.490 -ad-ab-ah 114.200 115.830 -ad-ae-af 87.600 108.370 -ae-af-ah 114.100 116.740 -ae-af-ai 87.200 114.750 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 85.300 123.240 -ai-aj-ak 68.800 120.020 -ai-aj-bq 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-ci 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bs 48.700 119.880 -ak-aj-bq 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bt 48.700 119.880 -an-ak-bs 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bt 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bu 47.500 109.560 -ao-ap-bv 47.500 109.560 -ao-bm-ci 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bu 61.500 108.880 -aq-ap-bv 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bw 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-bx 49.000 121.760 -ay-ax-bw 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-bx 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-by 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-cb 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-by 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-bz 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-bz 48.700 119.880 -bj-bl-cb 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bu-ap-bv 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aj-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ak-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bq 1.100000 180.000 2.0 -aj-an-ak-bs 1.100000 180.000 2.0 -ak-ao-an-bt 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bx 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-by 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-bz 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-cb 1.100000 180.000 2.0 -ai-ao-bm-ci 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.89931 0.09410 -ae 1.77130 0.07260 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L1.mol2 deleted file mode 100644 index 816166d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L1.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -L1 -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.543 34.017 52.010 aa 1 L1 -0.224245 - 2 C2 24.453 33.695 52.999 ab 1 L1 0.393001 - 3 N1 23.228 33.439 52.601 ad 1 L1 -0.330564 - 4 O1 22.565 33.168 53.795 ae 1 L1 -0.084477 - 5 C3 23.507 33.311 54.762 af 1 L1 0.355980 - 6 N2 24.679 33.656 54.295 ah 1 L1 -0.522704 - 7 C4 23.148 32.971 56.172 ai 1 L1 0.101954 - 8 C5 24.134 32.972 57.166 aj 1 L1 -0.185181 - 9 C6 23.830 32.572 58.464 ak 1 L1 -0.132882 - 10 C7 22.534 32.163 58.776 an 1 L1 -0.188968 - 11 C8 21.536 32.152 57.801 ao 1 L1 0.092958 - 12 C9 20.119 31.703 58.154 ap 1 L1 0.027882 - 13 N3 19.855 30.289 57.827 aq 1 L1 0.045331 - 14 N4 19.394 30.036 56.526 av 1 L1 -0.389536 - 15 C10 19.144 28.836 56.104 aw 1 L1 0.213295 - 16 C11 19.379 27.754 57.044 ax 1 L1 -0.097524 - 17 C12 19.852 27.987 58.289 ay 1 L1 -0.191268 - 18 C13 20.132 29.324 58.777 az 1 L1 0.588209 - 19 O2 20.558 29.529 59.918 bb 1 L1 -0.640045 - 20 C14 18.647 28.543 54.742 bc 1 L1 0.117917 - 21 C15 18.999 29.382 53.674 bd 1 L1 -0.265885 - 22 C16 18.568 29.104 52.378 bf 1 L1 0.224965 - 23 F1 18.921 29.923 51.358 bg 1 L1 -0.159666 - 24 C17 17.774 27.988 52.129 bh 1 L1 -0.274724 - 25 C18 17.416 27.143 53.178 bj 1 L1 0.224965 - 26 F2 16.653 26.057 52.940 bk 1 L1 -0.159666 - 27 C19 17.850 27.418 54.473 bl 1 L1 -0.265885 - 28 C20 21.844 32.579 56.505 bm 1 L1 -0.242517 - 29 H1 25.305 34.912 51.437 bn 1 L1 0.102244 - 30 H2 25.669 33.211 51.286 bo 1 L1 0.102244 - 31 H3 26.513 34.178 52.482 bp 1 L1 0.102244 - 32 H4 25.148 33.270 56.938 bq 1 L1 0.160832 - 33 H5 24.598 32.570 59.224 bs 1 L1 0.154774 - 34 H6 22.312 31.848 59.787 bt 1 L1 0.152545 - 35 H7 19.923 31.920 59.208 bu 1 L1 0.085405 - 36 H8 19.399 32.330 57.621 bv 1 L1 0.085405 - 37 H9 19.215 26.726 56.760 bw 1 L1 0.121464 - 38 H10 20.035 27.156 58.951 bx 1 L1 0.142882 - 39 H11 19.621 30.254 53.827 by 1 L1 0.185079 - 40 H12 17.448 27.773 51.125 bz 1 L1 0.190915 - 41 H13 17.562 26.730 55.256 cb 1 L1 0.185079 - 42 H14 21.073 32.563 55.748 ci 1 L1 0.198173 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 1 - 9 5 6 2 - 10 5 7 1 - 11 7 8 2 - 12 7 28 1 - 13 8 9 1 - 14 8 32 1 - 15 9 10 2 - 16 9 33 1 - 17 10 11 1 - 18 10 34 1 - 19 11 12 1 - 20 11 28 2 - 21 12 13 1 - 22 12 35 1 - 23 12 36 1 - 24 13 14 1 - 25 13 18 1 - 26 14 15 2 - 27 15 16 1 - 28 15 20 1 - 29 16 17 2 - 30 16 37 1 - 31 17 18 1 - 32 17 38 1 - 33 18 19 2 - 34 20 21 2 - 35 20 27 1 - 36 21 22 1 - 37 21 39 1 - 38 22 23 1 - 39 22 24 2 - 40 24 25 1 - 41 24 40 1 - 42 25 26 1 - 43 25 27 2 - 44 27 41 1 - 45 28 42 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L2.frcmod deleted file mode 100644 index 0069d8c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L2.frcmod +++ /dev/null @@ -1,337 +0,0 @@ -Force Field parameters of COBYLGKSTSIKLJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 15.999 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 450.700 1.317 -ab-ah 369.100 1.369 -ad-ae 185.100 1.401 -ae-af 367.900 1.362 -af-ah 450.700 1.317 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bq 395.700 1.086 -ak-an 378.600 1.398 -ak-bs 395.700 1.086 -an-ao 378.600 1.398 -an-bt 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bw 400.100 1.084 -ay-az 295.400 1.468 -ay-bx 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-by 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-bz 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-cb 395.700 1.086 -bm-ci 395.700 1.086 - -ANGLE -aa-ab-ad 83.900 122.410 -aa-ab-ah 83.200 120.950 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 91.700 104.670 -ab-ah-af 73.900 105.490 -ad-ab-ah 114.200 115.830 -ad-ae-af 87.600 108.370 -ae-af-ah 114.100 116.740 -ae-af-ai 87.200 114.750 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 85.300 123.240 -ai-aj-ak 68.800 120.020 -ai-aj-bq 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-ci 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bs 48.700 119.880 -ak-aj-bq 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bt 48.700 119.880 -an-ak-bs 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bt 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bu 47.500 109.560 -ao-ap-bv 47.500 109.560 -ao-bm-ci 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bu 61.500 108.880 -aq-ap-bv 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bw 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-bx 49.000 121.760 -ay-ax-bw 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-bx 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-by 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-cb 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-by 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-bz 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-bz 48.700 119.880 -bj-bl-cb 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bu-ap-bv 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aj-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ak-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bq 1.100000 180.000 2.0 -aj-an-ak-bs 1.100000 180.000 2.0 -ak-ao-an-bt 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bx 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-by 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-bz 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-cb 1.100000 180.000 2.0 -ai-ao-bm-ci 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.89931 0.09410 -ae 1.77130 0.07260 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L2.mol2 deleted file mode 100644 index a4d09f9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/L2.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -L2 -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.543 34.017 52.010 aa 1 L2 -0.224245 - 2 C2 24.453 33.695 52.999 ab 1 L2 0.393001 - 3 N1 23.228 33.439 52.601 ad 1 L2 -0.330564 - 4 O1 22.565 33.168 53.795 ae 1 L2 -0.084477 - 5 C3 23.507 33.311 54.762 af 1 L2 0.355980 - 6 N2 24.679 33.656 54.295 ah 1 L2 -0.522704 - 7 C4 23.148 32.971 56.172 ai 1 L2 0.101954 - 8 C5 24.134 32.972 57.166 aj 1 L2 -0.185181 - 9 C6 23.830 32.572 58.464 ak 1 L2 -0.132882 - 10 C7 22.534 32.163 58.776 an 1 L2 -0.188968 - 11 C8 21.536 32.152 57.801 ao 1 L2 0.092958 - 12 C9 20.119 31.703 58.154 ap 1 L2 0.027882 - 13 N3 19.855 30.289 57.827 aq 1 L2 0.045331 - 14 N4 19.394 30.036 56.526 av 1 L2 -0.389536 - 15 C10 19.144 28.836 56.104 aw 1 L2 0.213295 - 16 C11 19.379 27.754 57.044 ax 1 L2 -0.097524 - 17 C12 19.852 27.987 58.289 ay 1 L2 -0.191268 - 18 C13 20.132 29.324 58.777 az 1 L2 0.588209 - 19 O2 20.558 29.529 59.918 bb 1 L2 -0.640045 - 20 C14 18.647 28.543 54.742 bc 1 L2 0.117917 - 21 C15 18.999 29.382 53.674 bd 1 L2 -0.265885 - 22 C16 18.568 29.104 52.378 bf 1 L2 0.224965 - 23 F1 18.921 29.923 51.358 bg 1 L2 -0.159666 - 24 C17 17.774 27.988 52.129 bh 1 L2 -0.274724 - 25 C18 17.416 27.143 53.178 bj 1 L2 0.224965 - 26 F2 16.653 26.057 52.940 bk 1 L2 -0.159666 - 27 C19 17.850 27.418 54.473 bl 1 L2 -0.265885 - 28 C20 21.844 32.579 56.505 bm 1 L2 -0.242517 - 29 H1 25.305 34.912 51.437 bn 1 L2 0.102244 - 30 H2 25.669 33.211 51.286 bo 1 L2 0.102244 - 31 H3 26.513 34.178 52.482 bp 1 L2 0.102244 - 32 H4 25.148 33.270 56.938 bq 1 L2 0.160832 - 33 H5 24.598 32.570 59.224 bs 1 L2 0.154774 - 34 H6 22.312 31.848 59.787 bt 1 L2 0.152545 - 35 H7 19.923 31.920 59.208 bu 1 L2 0.085405 - 36 H8 19.399 32.330 57.621 bv 1 L2 0.085405 - 37 H9 19.215 26.726 56.760 bw 1 L2 0.121464 - 38 H10 20.035 27.156 58.951 bx 1 L2 0.142882 - 39 H11 19.621 30.254 53.827 by 1 L2 0.185079 - 40 H12 17.448 27.773 51.125 bz 1 L2 0.190915 - 41 H13 17.562 26.730 55.256 cb 1 L2 0.185079 - 42 H14 21.073 32.563 55.748 ci 1 L2 0.198173 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 1 - 9 5 6 2 - 10 5 7 1 - 11 7 8 2 - 12 7 28 1 - 13 8 9 1 - 14 8 32 1 - 15 9 10 2 - 16 9 33 1 - 17 10 11 1 - 18 10 34 1 - 19 11 12 1 - 20 11 28 2 - 21 12 13 1 - 22 12 35 1 - 23 12 36 1 - 24 13 14 1 - 25 13 18 1 - 26 14 15 2 - 27 15 16 1 - 28 15 20 1 - 29 16 17 2 - 30 16 37 1 - 31 17 18 1 - 32 17 38 1 - 33 18 19 2 - 34 20 21 2 - 35 20 27 1 - 36 21 22 1 - 37 21 39 1 - 38 22 23 1 - 39 22 24 2 - 40 24 25 1 - 41 24 40 1 - 42 25 26 1 - 43 25 27 2 - 44 27 41 1 - 45 28 42 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/leaprc_header deleted file mode 100644 index 6a14afb..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/leaprc_header +++ /dev/null @@ -1,45 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp2" } - { "ad" "N" "sp2" } - { "ae" "O" "sp3" } - { "af" "C" "sp2" } - { "ah" "N" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp3" } - { "aq" "N" "sp3" } - { "av" "N" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "O" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "F" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "F" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/ligand.ac deleted file mode 100644 index b08a7a6..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/ligand.ac +++ /dev/null @@ -1,89 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H14 C20 N4 O2 F2 -ATOM 1 C1 MOL 1 25.543 34.017 52.010 0.000000 c3 -ATOM 2 C2 MOL 1 24.453 33.695 52.999 0.000000 cc -ATOM 3 N1 MOL 1 23.228 33.439 52.601 0.000000 nd -ATOM 4 O1 MOL 1 22.565 33.168 53.795 0.000000 os -ATOM 5 C3 MOL 1 23.507 33.311 54.762 0.000000 cd -ATOM 6 N2 MOL 1 24.679 33.656 54.295 0.000000 nc -ATOM 7 C4 MOL 1 23.148 32.971 56.172 0.000000 ca -ATOM 8 C5 MOL 1 24.134 32.972 57.166 0.000000 ca -ATOM 9 C6 MOL 1 23.830 32.572 58.464 0.000000 ca -ATOM 10 C7 MOL 1 22.534 32.163 58.776 0.000000 ca -ATOM 11 C8 MOL 1 21.536 32.152 57.801 0.000000 ca -ATOM 12 C9 MOL 1 20.119 31.703 58.154 0.000000 c3 -ATOM 13 N3 MOL 1 19.855 30.289 57.827 0.000000 n -ATOM 14 N4 MOL 1 19.394 30.036 56.526 0.000000 nc -ATOM 15 C10 MOL 1 19.144 28.836 56.104 0.000000 cd -ATOM 16 C11 MOL 1 19.379 27.754 57.044 0.000000 cd -ATOM 17 C12 MOL 1 19.852 27.987 58.289 0.000000 cc -ATOM 18 C13 MOL 1 20.132 29.324 58.777 0.000000 c -ATOM 19 O2 MOL 1 20.558 29.529 59.918 0.000000 o -ATOM 20 C14 MOL 1 18.647 28.543 54.742 0.000000 ca -ATOM 21 C15 MOL 1 18.999 29.382 53.674 0.000000 ca -ATOM 22 C16 MOL 1 18.568 29.104 52.378 0.000000 ca -ATOM 23 F1 MOL 1 18.921 29.923 51.358 0.000000 f -ATOM 24 C17 MOL 1 17.774 27.988 52.129 0.000000 ca -ATOM 25 C18 MOL 1 17.416 27.143 53.178 0.000000 ca -ATOM 26 F2 MOL 1 16.653 26.057 52.940 0.000000 f -ATOM 27 C19 MOL 1 17.850 27.418 54.473 0.000000 ca -ATOM 28 C20 MOL 1 21.844 32.579 56.505 0.000000 ca -ATOM 29 H1 MOL 1 25.305 34.912 51.437 0.000000 hc -ATOM 30 H2 MOL 1 25.669 33.211 51.286 0.000000 hc -ATOM 31 H3 MOL 1 26.513 34.178 52.482 0.000000 hc -ATOM 32 H4 MOL 1 25.148 33.270 56.938 0.000000 ha -ATOM 33 H5 MOL 1 24.598 32.570 59.224 0.000000 ha -ATOM 34 H6 MOL 1 22.312 31.848 59.787 0.000000 ha -ATOM 35 H7 MOL 1 19.923 31.920 59.208 0.000000 h1 -ATOM 36 H8 MOL 1 19.399 32.330 57.621 0.000000 h1 -ATOM 37 H9 MOL 1 19.215 26.726 56.760 0.000000 ha -ATOM 38 H10 MOL 1 20.035 27.156 58.951 0.000000 ha -ATOM 39 H11 MOL 1 19.621 30.254 53.827 0.000000 ha -ATOM 40 H12 MOL 1 17.448 27.773 51.125 0.000000 ha -ATOM 41 H13 MOL 1 17.562 26.730 55.256 0.000000 ha -ATOM 42 H14 MOL 1 21.073 32.563 55.748 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 29 1 C1 H1 -BOND 3 1 30 1 C1 H2 -BOND 4 1 31 1 C1 H3 -BOND 5 2 3 8 C2 N1 -BOND 6 2 6 7 C2 N2 -BOND 7 3 4 7 N1 O1 -BOND 8 4 5 7 O1 C3 -BOND 9 5 6 8 C3 N2 -BOND 10 5 7 1 C3 C4 -BOND 11 7 8 7 C4 C5 -BOND 12 7 28 8 C4 C20 -BOND 13 8 9 8 C5 C6 -BOND 14 8 32 1 C5 H4 -BOND 15 9 10 7 C6 C7 -BOND 16 9 33 1 C6 H5 -BOND 17 10 11 8 C7 C8 -BOND 18 10 34 1 C7 H6 -BOND 19 11 12 1 C8 C9 -BOND 20 11 28 7 C8 C20 -BOND 21 12 13 1 C9 N3 -BOND 22 12 35 1 C9 H7 -BOND 23 12 36 1 C9 H8 -BOND 24 13 14 1 N3 N4 -BOND 25 13 18 1 N3 C13 -BOND 26 14 15 2 N4 C10 -BOND 27 15 16 1 C10 C11 -BOND 28 15 20 1 C10 C14 -BOND 29 16 17 2 C11 C12 -BOND 30 16 37 1 C11 H9 -BOND 31 17 18 1 C12 C13 -BOND 32 17 38 1 C12 H10 -BOND 33 18 19 2 C13 O2 -BOND 34 20 21 7 C14 C15 -BOND 35 20 27 8 C14 C19 -BOND 36 21 22 8 C15 C16 -BOND 37 21 39 1 C15 H11 -BOND 38 22 23 1 C16 F1 -BOND 39 22 24 7 C16 C17 -BOND 40 24 25 8 C17 C18 -BOND 41 24 40 1 C17 H12 -BOND 42 25 26 1 C18 F2 -BOND 43 25 27 7 C18 C19 -BOND 44 27 41 1 C19 H13 -BOND 45 28 42 1 C20 H14 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/ligand.stxff deleted file mode 100644 index 9610767..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/ligand.stxff +++ /dev/null @@ -1,147 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc nc harmonic 1.369 369.10 gaff nan nan -bondterm nd os harmonic 1.401 185.10 gaff nan nan -bondterm cd os harmonic 1.362 367.90 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm c3 cc nc harmonic 120.950 83.200 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm cc nd os harmonic 104.670 91.700 gaff nan nan -angleterm cc nc cd harmonic 105.490 73.900 gaff nan nan -angleterm nc cc nd harmonic 115.830 114.200 gaff nan nan -angleterm cd os nd harmonic 108.370 87.600 gaff nan nan -angleterm nc cd os harmonic 116.740 114.100 gaff nan nan -angleterm ca cd os harmonic 114.750 87.200 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 cc nd os amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc nd os cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nc cd os nd amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd os nd amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm os cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd os amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nc cc nd os amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nc amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm c3 nc cc nd amber 10.5 gaff nan nan -improperterm ca nc cd os amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum.frcmod deleted file mode 100644 index 0069d8c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum.frcmod +++ /dev/null @@ -1,337 +0,0 @@ -Force Field parameters of COBYLGKSTSIKLJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 15.999 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 450.700 1.317 -ab-ah 369.100 1.369 -ad-ae 185.100 1.401 -ae-af 367.900 1.362 -af-ah 450.700 1.317 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bq 395.700 1.086 -ak-an 378.600 1.398 -ak-bs 395.700 1.086 -an-ao 378.600 1.398 -an-bt 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bw 400.100 1.084 -ay-az 295.400 1.468 -ay-bx 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-by 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-bz 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-cb 395.700 1.086 -bm-ci 395.700 1.086 - -ANGLE -aa-ab-ad 83.900 122.410 -aa-ab-ah 83.200 120.950 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 91.700 104.670 -ab-ah-af 73.900 105.490 -ad-ab-ah 114.200 115.830 -ad-ae-af 87.600 108.370 -ae-af-ah 114.100 116.740 -ae-af-ai 87.200 114.750 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 85.300 123.240 -ai-aj-ak 68.800 120.020 -ai-aj-bq 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-ci 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bs 48.700 119.880 -ak-aj-bq 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bt 48.700 119.880 -an-ak-bs 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bt 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bu 47.500 109.560 -ao-ap-bv 47.500 109.560 -ao-bm-ci 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bu 61.500 108.880 -aq-ap-bv 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bw 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-bx 49.000 121.760 -ay-ax-bw 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-bx 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-by 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-cb 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-by 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-bz 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-bz 48.700 119.880 -bj-bl-cb 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bu-ap-bv 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aj-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ak-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bq 1.100000 180.000 2.0 -aj-an-ak-bs 1.100000 180.000 2.0 -ak-ao-an-bt 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bx 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-by 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-bz 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-cb 1.100000 180.000 2.0 -ai-ao-bm-ci 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.89931 0.09410 -ae 1.77130 0.07260 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum.mol2 deleted file mode 100644 index 4492ad8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -LIG -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.543 34.017 52.010 aa 1 LIG -0.224245 - 2 C2 24.453 33.695 52.999 ab 1 LIG 0.393001 - 3 N1 23.228 33.439 52.601 ad 1 LIG -0.330564 - 4 O1 22.565 33.168 53.795 ae 1 LIG -0.084477 - 5 C3 23.507 33.311 54.762 af 1 LIG 0.355980 - 6 N2 24.679 33.656 54.295 ah 1 LIG -0.522704 - 7 C4 23.148 32.971 56.172 ai 1 LIG 0.101954 - 8 C5 24.134 32.972 57.166 aj 1 LIG -0.185181 - 9 C6 23.830 32.572 58.464 ak 1 LIG -0.132882 - 10 C7 22.534 32.163 58.776 an 1 LIG -0.188968 - 11 C8 21.536 32.152 57.801 ao 1 LIG 0.092958 - 12 C9 20.119 31.703 58.154 ap 1 LIG 0.027882 - 13 N3 19.855 30.289 57.827 aq 1 LIG 0.045331 - 14 N4 19.394 30.036 56.526 av 1 LIG -0.389536 - 15 C10 19.144 28.836 56.104 aw 1 LIG 0.213295 - 16 C11 19.379 27.754 57.044 ax 1 LIG -0.097524 - 17 C12 19.852 27.987 58.289 ay 1 LIG -0.191268 - 18 C13 20.132 29.324 58.777 az 1 LIG 0.588209 - 19 O2 20.558 29.529 59.918 bb 1 LIG -0.640045 - 20 C14 18.647 28.543 54.742 bc 1 LIG 0.117917 - 21 C15 18.999 29.382 53.674 bd 1 LIG -0.265885 - 22 C16 18.568 29.104 52.378 bf 1 LIG 0.224965 - 23 F1 18.921 29.923 51.358 bg 1 LIG -0.159666 - 24 C17 17.774 27.988 52.129 bh 1 LIG -0.274724 - 25 C18 17.416 27.143 53.178 bj 1 LIG 0.224965 - 26 F2 16.653 26.057 52.940 bk 1 LIG -0.159666 - 27 C19 17.850 27.418 54.473 bl 1 LIG -0.265885 - 28 C20 21.844 32.579 56.505 bm 1 LIG -0.242517 - 29 H1 25.305 34.912 51.437 bn 1 LIG 0.102244 - 30 H2 25.669 33.211 51.286 bo 1 LIG 0.102244 - 31 H3 26.513 34.178 52.482 bp 1 LIG 0.102244 - 32 H4 25.148 33.270 56.938 bq 1 LIG 0.160832 - 33 H5 24.598 32.570 59.224 bs 1 LIG 0.154774 - 34 H6 22.312 31.848 59.787 bt 1 LIG 0.152545 - 35 H7 19.923 31.920 59.208 bu 1 LIG 0.085405 - 36 H8 19.399 32.330 57.621 bv 1 LIG 0.085405 - 37 H9 19.215 26.726 56.760 bw 1 LIG 0.121464 - 38 H10 20.035 27.156 58.951 bx 1 LIG 0.142882 - 39 H11 19.621 30.254 53.827 by 1 LIG 0.185079 - 40 H12 17.448 27.773 51.125 bz 1 LIG 0.190915 - 41 H13 17.562 26.730 55.256 cb 1 LIG 0.185079 - 42 H14 21.073 32.563 55.748 ci 1 LIG 0.198173 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 1 - 9 5 6 2 - 10 5 7 1 - 11 7 8 2 - 12 7 28 1 - 13 8 9 1 - 14 8 32 1 - 15 9 10 2 - 16 9 33 1 - 17 10 11 1 - 18 10 34 1 - 19 11 12 1 - 20 11 28 2 - 21 12 13 1 - 22 12 35 1 - 23 12 36 1 - 24 13 14 1 - 25 13 18 1 - 26 14 15 2 - 27 15 16 1 - 28 15 20 1 - 29 16 17 2 - 30 16 37 1 - 31 17 18 1 - 32 17 38 1 - 33 18 19 2 - 34 20 21 2 - 35 20 27 1 - 36 21 22 1 - 37 21 39 1 - 38 22 23 1 - 39 22 24 2 - 40 24 25 1 - 41 24 40 1 - 42 25 26 1 - 43 25 27 2 - 44 27 41 1 - 45 28 42 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum_gaff.frcmod deleted file mode 100644 index 0069d8c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum_gaff.frcmod +++ /dev/null @@ -1,337 +0,0 @@ -Force Field parameters of COBYLGKSTSIKLJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 15.999 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 450.700 1.317 -ab-ah 369.100 1.369 -ad-ae 185.100 1.401 -ae-af 367.900 1.362 -af-ah 450.700 1.317 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bq 395.700 1.086 -ak-an 378.600 1.398 -ak-bs 395.700 1.086 -an-ao 378.600 1.398 -an-bt 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bu 375.900 1.097 -ap-bv 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bw 400.100 1.084 -ay-az 295.400 1.468 -ay-bx 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-by 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-bz 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-cb 395.700 1.086 -bm-ci 395.700 1.086 - -ANGLE -aa-ab-ad 83.900 122.410 -aa-ab-ah 83.200 120.950 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 91.700 104.670 -ab-ah-af 73.900 105.490 -ad-ab-ah 114.200 115.830 -ad-ae-af 87.600 108.370 -ae-af-ah 114.100 116.740 -ae-af-ai 87.200 114.750 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 85.300 123.240 -ai-aj-ak 68.800 120.020 -ai-aj-bq 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-ci 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bs 48.700 119.880 -ak-aj-bq 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bt 48.700 119.880 -an-ak-bs 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bt 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bu 47.500 109.560 -ao-ap-bv 47.500 109.560 -ao-bm-ci 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bu 61.500 108.880 -aq-ap-bv 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bw 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-bx 49.000 121.760 -ay-ax-bw 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-bx 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-by 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-cb 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-by 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-bz 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-bz 48.700 119.880 -bj-bl-cb 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bu-ap-bv 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aj-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ak-an-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ax-ay-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bq 1.100000 180.000 2.0 -aj-an-ak-bs 1.100000 180.000 2.0 -ak-ao-an-bt 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bw 1.100000 180.000 2.0 -ax-az-ay-bx 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-by 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-bz 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-cb 1.100000 180.000 2.0 -ai-ao-bm-ci 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.89931 0.09410 -ae 1.77130 0.07260 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum_stxat.mol2 deleted file mode 100644 index 5b9c0b1..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum_stxat.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -LIG -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.543 34.017 52.010 c3 1 LIG -0.224245 - 2 C2 24.453 33.695 52.999 cc 1 LIG 0.393001 - 3 N1 23.228 33.439 52.601 nd 1 LIG -0.330564 - 4 O1 22.565 33.168 53.795 os 1 LIG -0.084477 - 5 C3 23.507 33.311 54.762 cd 1 LIG 0.355980 - 6 N2 24.679 33.656 54.295 nc 1 LIG -0.522704 - 7 C4 23.148 32.971 56.172 ca 1 LIG 0.101954 - 8 C5 24.134 32.972 57.166 ca 1 LIG -0.185181 - 9 C6 23.830 32.572 58.464 ca 1 LIG -0.132882 - 10 C7 22.534 32.163 58.776 ca 1 LIG -0.188968 - 11 C8 21.536 32.152 57.801 ca 1 LIG 0.092958 - 12 C9 20.119 31.703 58.154 c3 1 LIG 0.027882 - 13 N3 19.855 30.289 57.827 n 1 LIG 0.045331 - 14 N4 19.394 30.036 56.526 nc 1 LIG -0.389536 - 15 C10 19.144 28.836 56.104 cd 1 LIG 0.213295 - 16 C11 19.379 27.754 57.044 cd 1 LIG -0.097524 - 17 C12 19.852 27.987 58.289 cc 1 LIG -0.191268 - 18 C13 20.132 29.324 58.777 c 1 LIG 0.588209 - 19 O2 20.558 29.529 59.918 o 1 LIG -0.640045 - 20 C14 18.647 28.543 54.742 ca 1 LIG 0.117917 - 21 C15 18.999 29.382 53.674 ca 1 LIG -0.265885 - 22 C16 18.568 29.104 52.378 ca 1 LIG 0.224965 - 23 F1 18.921 29.923 51.358 f 1 LIG -0.159666 - 24 C17 17.774 27.988 52.129 ca 1 LIG -0.274724 - 25 C18 17.416 27.143 53.178 ca 1 LIG 0.224965 - 26 F2 16.653 26.057 52.940 f 1 LIG -0.159666 - 27 C19 17.850 27.418 54.473 ca 1 LIG -0.265885 - 28 C20 21.844 32.579 56.505 ca 1 LIG -0.242517 - 29 H1 25.305 34.912 51.437 hc 1 LIG 0.102244 - 30 H2 25.669 33.211 51.286 hc 1 LIG 0.102244 - 31 H3 26.513 34.178 52.482 hc 1 LIG 0.102244 - 32 H4 25.148 33.270 56.938 ha 1 LIG 0.160832 - 33 H5 24.598 32.570 59.224 ha 1 LIG 0.154774 - 34 H6 22.312 31.848 59.787 ha 1 LIG 0.152545 - 35 H7 19.923 31.920 59.208 h1 1 LIG 0.085405 - 36 H8 19.399 32.330 57.621 h1 1 LIG 0.085405 - 37 H9 19.215 26.726 56.760 ha 1 LIG 0.121464 - 38 H10 20.035 27.156 58.951 ha 1 LIG 0.142882 - 39 H11 19.621 30.254 53.827 ha 1 LIG 0.185079 - 40 H12 17.448 27.773 51.125 ha 1 LIG 0.190915 - 41 H13 17.562 26.730 55.256 ha 1 LIG 0.185079 - 42 H14 21.073 32.563 55.748 ha 1 LIG 0.198173 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 1 - 9 5 6 2 - 10 5 7 1 - 11 7 8 2 - 12 7 28 1 - 13 8 9 1 - 14 8 32 1 - 15 9 10 2 - 16 9 33 1 - 17 10 11 1 - 18 10 34 1 - 19 11 12 1 - 20 11 28 2 - 21 12 13 1 - 22 12 35 1 - 23 12 36 1 - 24 13 14 1 - 25 13 18 1 - 26 14 15 2 - 27 15 16 1 - 28 15 20 1 - 29 16 17 2 - 30 16 37 1 - 31 17 18 1 - 32 17 38 1 - 33 18 19 2 - 34 20 21 2 - 35 20 27 1 - 36 21 22 1 - 37 21 39 1 - 38 22 23 1 - 39 22 24 2 - 40 24 25 1 - 41 24 40 1 - 42 25 26 1 - 43 25 27 2 - 44 27 41 1 - 45 28 42 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum_sybyl.mol2 deleted file mode 100644 index 0ecf5ac..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402747-3400/vacuum_sybyl.mol2 +++ /dev/null @@ -1,96 +0,0 @@ -@MOLECULE -LIG -42 45 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.543 34.017 52.010 C.aa 1 LIG -0.224245 - 2 C2 24.453 33.695 52.999 C.ab 1 LIG 0.393001 - 3 N1 23.228 33.439 52.601 N.ad 1 LIG -0.330564 - 4 O1 22.565 33.168 53.795 O.ae 1 LIG -0.084477 - 5 C3 23.507 33.311 54.762 C.af 1 LIG 0.355980 - 6 N2 24.679 33.656 54.295 N.ah 1 LIG -0.522704 - 7 C4 23.148 32.971 56.172 C.ai 1 LIG 0.101954 - 8 C5 24.134 32.972 57.166 C.aj 1 LIG -0.185181 - 9 C6 23.830 32.572 58.464 C.ak 1 LIG -0.132882 - 10 C7 22.534 32.163 58.776 C.an 1 LIG -0.188968 - 11 C8 21.536 32.152 57.801 C.ao 1 LIG 0.092958 - 12 C9 20.119 31.703 58.154 C.ap 1 LIG 0.027882 - 13 N3 19.855 30.289 57.827 N.aq 1 LIG 0.045331 - 14 N4 19.394 30.036 56.526 N.av 1 LIG -0.389536 - 15 C10 19.144 28.836 56.104 C.aw 1 LIG 0.213295 - 16 C11 19.379 27.754 57.044 C.ax 1 LIG -0.097524 - 17 C12 19.852 27.987 58.289 C.ay 1 LIG -0.191268 - 18 C13 20.132 29.324 58.777 C.az 1 LIG 0.588209 - 19 O2 20.558 29.529 59.918 O.bb 1 LIG -0.640045 - 20 C14 18.647 28.543 54.742 C.bc 1 LIG 0.117917 - 21 C15 18.999 29.382 53.674 C.bd 1 LIG -0.265885 - 22 C16 18.568 29.104 52.378 C.bf 1 LIG 0.224965 - 23 F1 18.921 29.923 51.358 F.bg 1 LIG -0.159666 - 24 C17 17.774 27.988 52.129 C.bh 1 LIG -0.274724 - 25 C18 17.416 27.143 53.178 C.bj 1 LIG 0.224965 - 26 F2 16.653 26.057 52.940 F.bk 1 LIG -0.159666 - 27 C19 17.850 27.418 54.473 C.bl 1 LIG -0.265885 - 28 C20 21.844 32.579 56.505 C.bm 1 LIG -0.242517 - 29 H1 25.305 34.912 51.437 H.bn 1 LIG 0.102244 - 30 H2 25.669 33.211 51.286 H.bo 1 LIG 0.102244 - 31 H3 26.513 34.178 52.482 H.bp 1 LIG 0.102244 - 32 H4 25.148 33.270 56.938 H.bq 1 LIG 0.160832 - 33 H5 24.598 32.570 59.224 H.bs 1 LIG 0.154774 - 34 H6 22.312 31.848 59.787 H.bt 1 LIG 0.152545 - 35 H7 19.923 31.920 59.208 H.bu 1 LIG 0.085405 - 36 H8 19.399 32.330 57.621 H.bv 1 LIG 0.085405 - 37 H9 19.215 26.726 56.760 H.bw 1 LIG 0.121464 - 38 H10 20.035 27.156 58.951 H.bx 1 LIG 0.142882 - 39 H11 19.621 30.254 53.827 H.by 1 LIG 0.185079 - 40 H12 17.448 27.773 51.125 H.bz 1 LIG 0.190915 - 41 H13 17.562 26.730 55.256 H.cb 1 LIG 0.185079 - 42 H14 21.073 32.563 55.748 H.ci 1 LIG 0.198173 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 1 - 9 5 6 2 - 10 5 7 1 - 11 7 8 2 - 12 7 28 1 - 13 8 9 1 - 14 8 32 1 - 15 9 10 2 - 16 9 33 1 - 17 10 11 1 - 18 10 34 1 - 19 11 12 1 - 20 11 28 2 - 21 12 13 1 - 22 12 35 1 - 23 12 36 1 - 24 13 14 1 - 25 13 18 1 - 26 14 15 2 - 27 15 16 1 - 28 15 20 1 - 29 16 17 2 - 30 16 37 1 - 31 17 18 1 - 32 17 38 1 - 33 18 19 2 - 34 20 21 2 - 35 20 27 1 - 36 21 22 1 - 37 21 39 1 - 38 22 23 1 - 39 22 24 2 - 40 24 25 1 - 41 24 40 1 - 42 25 26 1 - 43 25 27 2 - 44 27 41 1 - 45 28 42 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L1.frcmod deleted file mode 100644 index 3b0a1a9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L1.frcmod +++ /dev/null @@ -1,356 +0,0 @@ -Force Field parameters of BQDBPVWRXKKLEM-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 15.999 -bb 12.011 -bc 12.011 -bd 12.011 -bf 18.988 -bg 12.011 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 - -BOND -aa-ab 416.100 1.373 -aa-af 369.100 1.369 -aa-cb 403.900 1.082 -ab-bm 262.600 1.502 -ab-ad 354.500 1.380 -ad-bn 535.100 1.010 -ad-ae 354.500 1.380 -ae-ah 308.200 1.456 -ae-af 450.700 1.317 -ah-ai 378.600 1.398 -ah-bl 378.600 1.398 -ai-aj 378.600 1.398 -ai-bo 395.700 1.086 -aj-ak 378.600 1.398 -aj-bp 395.700 1.086 -ak-an 378.600 1.398 -ak-bq 395.700 1.086 -an-ao 250.300 1.516 -an-bl 378.600 1.398 -ao-ap 263.800 1.462 -ao-bs 375.900 1.097 -ao-bt 375.900 1.097 -ap-aq 295.900 1.360 -ap-ay 356.200 1.379 -aq-av 450.700 1.317 -av-aw 340.200 1.428 -av-bb 308.200 1.456 -aw-ax 416.100 1.373 -aw-bu 400.100 1.084 -ax-ay 295.400 1.468 -ax-bv 400.100 1.084 -ay-az 652.600 1.218 -bb-bc 378.600 1.398 -bb-bk 378.600 1.398 -bc-bd 378.600 1.398 -bc-bw 395.700 1.086 -bd-bf 353.600 1.349 -bd-bg 378.600 1.398 -bg-bh 378.600 1.398 -bg-bx 395.700 1.086 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-by 395.700 1.086 -bl-bz 395.700 1.086 -bm-ci 375.900 1.097 -bm-cj 375.900 1.097 -bm-ck 375.900 1.097 - -ANGLE -aa-ab-bm 66.800 119.450 -aa-ab-ad 92.700 106.990 -aa-af-ae 73.900 105.490 -ab-aa-af 91.100 111.650 -ab-aa-cb 47.800 128.480 -ab-bm-ci 47.700 110.490 -ab-bm-cj 47.700 110.490 -ab-bm-ck 47.700 110.490 -ab-ad-bn 47.100 125.500 -ab-ad-ae 70.500 109.900 -ad-ab-bm 82.400 122.730 -ad-ae-ah 83.600 123.450 -ad-ae-af 115.500 112.220 -ae-ad-bn 47.100 125.500 -ae-ah-ai 67.100 120.790 -ae-ah-bl 67.100 120.790 -af-aa-cb 61.700 121.140 -af-ae-ah 85.300 123.240 -ah-ai-aj 68.800 120.020 -ah-ai-bo 48.700 119.880 -ah-bl-an 68.800 120.020 -ah-bl-bz 48.700 119.880 -ai-ah-bl 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bp 48.700 119.880 -aj-ai-bo 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-bq 48.700 119.880 -ak-aj-bp 48.700 119.880 -ak-an-ao 65.600 120.770 -ak-an-bl 68.800 120.020 -an-ak-bq 48.700 119.880 -an-ao-ap 83.500 112.380 -an-ao-bs 47.500 109.560 -an-ao-bt 47.500 109.560 -an-bl-bz 48.700 119.880 -ao-an-bl 65.600 120.770 -ao-ap-aq 84.100 115.280 -ao-ap-ay 65.300 120.690 -ap-ao-bs 61.500 108.880 -ap-ao-bt 61.500 108.880 -ap-aq-av 88.100 117.190 -ap-ay-ax 87.100 112.700 -ap-ay-az 113.800 123.050 -aq-ap-ay 83.500 124.860 -aq-av-aw 90.300 112.560 -aq-av-bb 85.300 123.240 -av-aw-ax 70.300 114.190 -av-aw-bu 47.600 121.070 -av-bb-bc 67.100 120.790 -av-bb-bk 67.100 120.790 -aw-av-bb 69.300 111.040 -aw-ax-ay 67.200 121.350 -aw-ax-bv 49.000 121.760 -ax-aw-bu 49.000 121.760 -ax-ay-az 86.700 123.930 -ay-ax-bv 47.400 116.640 -bb-bc-bd 68.800 120.020 -bb-bc-bw 48.700 119.880 -bb-bk-bh 68.800 120.020 -bb-bk-by 48.700 119.880 -bc-bb-bk 68.800 120.020 -bc-bd-bf 89.300 118.960 -bc-bd-bg 68.800 120.020 -bd-bc-bw 48.700 119.880 -bd-bg-bh 68.800 120.020 -bd-bg-bx 48.700 119.880 -bf-bd-bg 89.300 118.960 -bg-bh-bj 89.300 118.960 -bg-bh-bk 68.800 120.020 -bh-bg-bx 48.700 119.880 -bh-bk-by 48.700 119.880 -bj-bh-bk 89.300 118.960 -bs-ao-bt 38.800 108.460 -ci-bm-cj 39.000 107.580 -ci-bm-ck 39.000 107.580 -cj-bm-ck 39.000 107.580 - -DIHE -aa-ab-bm-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-bm-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-bm-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-af-ae-ad 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-af-ae-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aa-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aa-ab-bm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ae-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bv 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bv 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ab-aa-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ab-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ai-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aj-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aw-ax-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-af-aa-cb 1.100000 180.000 2.0 -aa-ad-ab-bm 1.100000 180.000 2.0 -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-ah 1.100000 180.000 2.0 -ae-ai-ah-bl 1.100000 180.000 2.0 -ah-aj-ai-bo 1.100000 180.000 2.0 -ai-ak-aj-bp 1.100000 180.000 2.0 -aj-an-ak-bq 1.100000 180.000 2.0 -ak-ao-an-bl 1.100000 180.000 2.0 -ao-aq-ap-ay 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bu 1.100000 180.000 2.0 -aw-ay-ax-bv 1.100000 180.000 2.0 -ap-ax-ay-az 1.100000 180.000 2.0 -av-bc-bb-bk 1.100000 180.000 2.0 -bb-bd-bc-bw 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bd-bh-bg-bx 1.100000 180.000 2.0 -bg-bj-bh-bk 1.100000 180.000 2.0 -bb-bh-bk-by 1.100000 180.000 2.0 -ah-an-bl-bz 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.79919 0.20420 -ae 1.86059 0.09880 -af 1.89931 0.09410 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.90689 0.10780 -ap 1.78522 0.16360 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.71069 0.14630 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.70288 0.08320 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.90689 0.10780 -bn 0.62100 0.01000 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L1.mol2 deleted file mode 100644 index 2e8fa07..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L1.mol2 +++ /dev/null @@ -1,100 +0,0 @@ -@MOLECULE -L1 -44 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.356 33.611 52.845 aa 1 L1 0.003986 - 2 C2 23.018 33.498 52.510 ab 1 L1 0.017054 - 3 N1 22.377 33.260 53.689 ad 1 L1 -0.218030 - 4 C3 23.343 33.230 54.663 ae 1 L1 0.232779 - 5 N2 24.537 33.432 54.145 af 1 L1 -0.504679 - 6 C4 23.080 32.951 56.108 ah 1 L1 0.104693 - 7 C5 24.130 32.987 57.040 ai 1 L1 -0.188504 - 8 C6 23.911 32.633 58.368 aj 1 L1 -0.135416 - 9 C7 22.643 32.230 58.776 ak 1 L1 -0.197946 - 10 C8 21.579 32.213 57.876 an 1 L1 0.083744 - 11 C9 20.188 31.787 58.339 ao 1 L1 0.032146 - 12 N3 19.860 30.403 57.960 ap 1 L1 0.045906 - 13 N4 19.350 30.230 56.672 aq 1 L1 -0.386388 - 14 C10 19.047 29.066 56.190 av 1 L1 0.213482 - 15 C11 19.324 27.926 57.052 aw 1 L1 -0.096959 - 16 C12 19.848 28.084 58.290 ax 1 L1 -0.194072 - 17 C13 20.166 29.388 58.844 ay 1 L1 0.589378 - 18 O1 20.646 29.527 59.973 az 1 L1 -0.655750 - 19 C14 18.426 28.896 54.852 bb 1 L1 0.117788 - 20 C15 18.246 27.635 54.257 bc 1 L1 -0.265549 - 21 C16 17.575 27.508 53.040 bd 1 L1 0.225011 - 22 F1 17.379 26.284 52.503 bf 1 L1 -0.159740 - 23 C17 17.089 28.636 52.385 bg 1 L1 -0.274276 - 24 C18 17.273 29.895 52.947 bh 1 L1 0.225011 - 25 F2 16.795 30.997 52.325 bj 1 L1 -0.159740 - 26 C19 17.935 30.023 54.166 bk 1 L1 -0.265549 - 27 C20 21.800 32.588 56.548 bl 1 L1 -0.261235 - 28 C21 22.252 33.627 51.181 bm 1 L1 -0.215211 - 29 H1 21.385 33.130 53.818 bn 1 L1 0.297757 - 30 H2 25.127 33.271 56.733 bo 1 L1 0.166011 - 31 H3 24.731 32.653 59.072 bp 1 L1 0.146486 - 32 H4 22.488 31.926 59.800 bq 1 L1 0.140371 - 33 H5 20.088 31.947 59.415 bs 1 L1 0.078575 - 34 H6 19.450 32.462 57.904 bt 1 L1 0.078575 - 35 H7 19.118 26.912 56.741 bu 1 L1 0.120878 - 36 H8 20.042 27.217 58.903 bv 1 L1 0.138256 - 37 H9 18.602 26.727 54.716 bw 1 L1 0.185528 - 38 H10 16.564 28.532 51.448 bx 1 L1 0.191163 - 39 H11 18.037 31.013 54.584 by 1 L1 0.185528 - 40 H12 20.973 32.555 55.856 bz 1 L1 0.166490 - 41 H13 25.089 33.821 52.079 cb 1 L1 0.140881 - 42 H14 21.189 33.461 51.356 ci 1 L1 0.083856 - 43 H15 22.400 34.626 50.771 cj 1 L1 0.083856 - 44 H16 22.623 32.886 50.473 ck 1 L1 0.083856 -@BOND - 1 1 2 2 - 2 1 5 1 - 3 1 41 1 - 4 2 28 1 - 5 2 3 1 - 6 3 29 1 - 7 3 4 1 - 8 4 6 1 - 9 4 5 2 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 30 1 - 14 8 9 2 - 15 8 31 1 - 16 9 10 1 - 17 9 32 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 33 1 - 22 11 34 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 35 1 - 30 16 17 1 - 31 16 36 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 37 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 38 1 - 41 24 25 1 - 42 24 26 2 - 43 26 39 1 - 44 27 40 1 - 45 28 42 1 - 46 28 43 1 - 47 28 44 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L2.frcmod deleted file mode 100644 index 3b0a1a9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L2.frcmod +++ /dev/null @@ -1,356 +0,0 @@ -Force Field parameters of BQDBPVWRXKKLEM-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 15.999 -bb 12.011 -bc 12.011 -bd 12.011 -bf 18.988 -bg 12.011 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 - -BOND -aa-ab 416.100 1.373 -aa-af 369.100 1.369 -aa-cb 403.900 1.082 -ab-bm 262.600 1.502 -ab-ad 354.500 1.380 -ad-bn 535.100 1.010 -ad-ae 354.500 1.380 -ae-ah 308.200 1.456 -ae-af 450.700 1.317 -ah-ai 378.600 1.398 -ah-bl 378.600 1.398 -ai-aj 378.600 1.398 -ai-bo 395.700 1.086 -aj-ak 378.600 1.398 -aj-bp 395.700 1.086 -ak-an 378.600 1.398 -ak-bq 395.700 1.086 -an-ao 250.300 1.516 -an-bl 378.600 1.398 -ao-ap 263.800 1.462 -ao-bs 375.900 1.097 -ao-bt 375.900 1.097 -ap-aq 295.900 1.360 -ap-ay 356.200 1.379 -aq-av 450.700 1.317 -av-aw 340.200 1.428 -av-bb 308.200 1.456 -aw-ax 416.100 1.373 -aw-bu 400.100 1.084 -ax-ay 295.400 1.468 -ax-bv 400.100 1.084 -ay-az 652.600 1.218 -bb-bc 378.600 1.398 -bb-bk 378.600 1.398 -bc-bd 378.600 1.398 -bc-bw 395.700 1.086 -bd-bf 353.600 1.349 -bd-bg 378.600 1.398 -bg-bh 378.600 1.398 -bg-bx 395.700 1.086 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-by 395.700 1.086 -bl-bz 395.700 1.086 -bm-ci 375.900 1.097 -bm-cj 375.900 1.097 -bm-ck 375.900 1.097 - -ANGLE -aa-ab-bm 66.800 119.450 -aa-ab-ad 92.700 106.990 -aa-af-ae 73.900 105.490 -ab-aa-af 91.100 111.650 -ab-aa-cb 47.800 128.480 -ab-bm-ci 47.700 110.490 -ab-bm-cj 47.700 110.490 -ab-bm-ck 47.700 110.490 -ab-ad-bn 47.100 125.500 -ab-ad-ae 70.500 109.900 -ad-ab-bm 82.400 122.730 -ad-ae-ah 83.600 123.450 -ad-ae-af 115.500 112.220 -ae-ad-bn 47.100 125.500 -ae-ah-ai 67.100 120.790 -ae-ah-bl 67.100 120.790 -af-aa-cb 61.700 121.140 -af-ae-ah 85.300 123.240 -ah-ai-aj 68.800 120.020 -ah-ai-bo 48.700 119.880 -ah-bl-an 68.800 120.020 -ah-bl-bz 48.700 119.880 -ai-ah-bl 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bp 48.700 119.880 -aj-ai-bo 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-bq 48.700 119.880 -ak-aj-bp 48.700 119.880 -ak-an-ao 65.600 120.770 -ak-an-bl 68.800 120.020 -an-ak-bq 48.700 119.880 -an-ao-ap 83.500 112.380 -an-ao-bs 47.500 109.560 -an-ao-bt 47.500 109.560 -an-bl-bz 48.700 119.880 -ao-an-bl 65.600 120.770 -ao-ap-aq 84.100 115.280 -ao-ap-ay 65.300 120.690 -ap-ao-bs 61.500 108.880 -ap-ao-bt 61.500 108.880 -ap-aq-av 88.100 117.190 -ap-ay-ax 87.100 112.700 -ap-ay-az 113.800 123.050 -aq-ap-ay 83.500 124.860 -aq-av-aw 90.300 112.560 -aq-av-bb 85.300 123.240 -av-aw-ax 70.300 114.190 -av-aw-bu 47.600 121.070 -av-bb-bc 67.100 120.790 -av-bb-bk 67.100 120.790 -aw-av-bb 69.300 111.040 -aw-ax-ay 67.200 121.350 -aw-ax-bv 49.000 121.760 -ax-aw-bu 49.000 121.760 -ax-ay-az 86.700 123.930 -ay-ax-bv 47.400 116.640 -bb-bc-bd 68.800 120.020 -bb-bc-bw 48.700 119.880 -bb-bk-bh 68.800 120.020 -bb-bk-by 48.700 119.880 -bc-bb-bk 68.800 120.020 -bc-bd-bf 89.300 118.960 -bc-bd-bg 68.800 120.020 -bd-bc-bw 48.700 119.880 -bd-bg-bh 68.800 120.020 -bd-bg-bx 48.700 119.880 -bf-bd-bg 89.300 118.960 -bg-bh-bj 89.300 118.960 -bg-bh-bk 68.800 120.020 -bh-bg-bx 48.700 119.880 -bh-bk-by 48.700 119.880 -bj-bh-bk 89.300 118.960 -bs-ao-bt 38.800 108.460 -ci-bm-cj 39.000 107.580 -ci-bm-ck 39.000 107.580 -cj-bm-ck 39.000 107.580 - -DIHE -aa-ab-bm-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-bm-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-bm-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-af-ae-ad 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-af-ae-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aa-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aa-ab-bm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ae-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bv 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bv 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ab-aa-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ab-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ai-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aj-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aw-ax-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-af-aa-cb 1.100000 180.000 2.0 -aa-ad-ab-bm 1.100000 180.000 2.0 -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-ah 1.100000 180.000 2.0 -ae-ai-ah-bl 1.100000 180.000 2.0 -ah-aj-ai-bo 1.100000 180.000 2.0 -ai-ak-aj-bp 1.100000 180.000 2.0 -aj-an-ak-bq 1.100000 180.000 2.0 -ak-ao-an-bl 1.100000 180.000 2.0 -ao-aq-ap-ay 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bu 1.100000 180.000 2.0 -aw-ay-ax-bv 1.100000 180.000 2.0 -ap-ax-ay-az 1.100000 180.000 2.0 -av-bc-bb-bk 1.100000 180.000 2.0 -bb-bd-bc-bw 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bd-bh-bg-bx 1.100000 180.000 2.0 -bg-bj-bh-bk 1.100000 180.000 2.0 -bb-bh-bk-by 1.100000 180.000 2.0 -ah-an-bl-bz 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.79919 0.20420 -ae 1.86059 0.09880 -af 1.89931 0.09410 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.90689 0.10780 -ap 1.78522 0.16360 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.71069 0.14630 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.70288 0.08320 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.90689 0.10780 -bn 0.62100 0.01000 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L2.mol2 deleted file mode 100644 index 95ca172..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/L2.mol2 +++ /dev/null @@ -1,100 +0,0 @@ -@MOLECULE -L2 -44 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.356 33.611 52.845 aa 1 L2 0.003986 - 2 C2 23.018 33.498 52.510 ab 1 L2 0.017054 - 3 N1 22.377 33.260 53.689 ad 1 L2 -0.218030 - 4 C3 23.343 33.230 54.663 ae 1 L2 0.232779 - 5 N2 24.537 33.432 54.145 af 1 L2 -0.504679 - 6 C4 23.080 32.951 56.108 ah 1 L2 0.104693 - 7 C5 24.130 32.987 57.040 ai 1 L2 -0.188504 - 8 C6 23.911 32.633 58.368 aj 1 L2 -0.135416 - 9 C7 22.643 32.230 58.776 ak 1 L2 -0.197946 - 10 C8 21.579 32.213 57.876 an 1 L2 0.083744 - 11 C9 20.188 31.787 58.339 ao 1 L2 0.032146 - 12 N3 19.860 30.403 57.960 ap 1 L2 0.045906 - 13 N4 19.350 30.230 56.672 aq 1 L2 -0.386388 - 14 C10 19.047 29.066 56.190 av 1 L2 0.213482 - 15 C11 19.324 27.926 57.052 aw 1 L2 -0.096959 - 16 C12 19.848 28.084 58.290 ax 1 L2 -0.194072 - 17 C13 20.166 29.388 58.844 ay 1 L2 0.589378 - 18 O1 20.646 29.527 59.973 az 1 L2 -0.655750 - 19 C14 18.426 28.896 54.852 bb 1 L2 0.117788 - 20 C15 18.246 27.635 54.257 bc 1 L2 -0.265549 - 21 C16 17.575 27.508 53.040 bd 1 L2 0.225011 - 22 F1 17.379 26.284 52.503 bf 1 L2 -0.159740 - 23 C17 17.089 28.636 52.385 bg 1 L2 -0.274276 - 24 C18 17.273 29.895 52.947 bh 1 L2 0.225011 - 25 F2 16.795 30.997 52.325 bj 1 L2 -0.159740 - 26 C19 17.935 30.023 54.166 bk 1 L2 -0.265549 - 27 C20 21.800 32.588 56.548 bl 1 L2 -0.261235 - 28 C21 22.252 33.627 51.181 bm 1 L2 -0.215211 - 29 H1 21.385 33.130 53.818 bn 1 L2 0.297757 - 30 H2 25.127 33.271 56.733 bo 1 L2 0.166011 - 31 H3 24.731 32.653 59.072 bp 1 L2 0.146486 - 32 H4 22.488 31.926 59.800 bq 1 L2 0.140371 - 33 H5 20.088 31.947 59.415 bs 1 L2 0.078575 - 34 H6 19.450 32.462 57.904 bt 1 L2 0.078575 - 35 H7 19.118 26.912 56.741 bu 1 L2 0.120878 - 36 H8 20.042 27.217 58.903 bv 1 L2 0.138256 - 37 H9 18.602 26.727 54.716 bw 1 L2 0.185528 - 38 H10 16.564 28.532 51.448 bx 1 L2 0.191163 - 39 H11 18.037 31.013 54.584 by 1 L2 0.185528 - 40 H12 20.973 32.555 55.856 bz 1 L2 0.166490 - 41 H13 25.089 33.821 52.079 cb 1 L2 0.140881 - 42 H14 21.189 33.461 51.356 ci 1 L2 0.083856 - 43 H15 22.400 34.626 50.771 cj 1 L2 0.083856 - 44 H16 22.623 32.886 50.473 ck 1 L2 0.083856 -@BOND - 1 1 2 2 - 2 1 5 1 - 3 1 41 1 - 4 2 28 1 - 5 2 3 1 - 6 3 29 1 - 7 3 4 1 - 8 4 6 1 - 9 4 5 2 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 30 1 - 14 8 9 2 - 15 8 31 1 - 16 9 10 1 - 17 9 32 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 33 1 - 22 11 34 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 35 1 - 30 16 17 1 - 31 16 36 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 37 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 38 1 - 41 24 25 1 - 42 24 26 2 - 43 26 39 1 - 44 27 40 1 - 45 28 42 1 - 46 28 43 1 - 47 28 44 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/leaprc_header deleted file mode 100644 index a66e337..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/leaprc_header +++ /dev/null @@ -1,47 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp2" } - { "ab" "C" "sp2" } - { "ad" "N" "sp3" } - { "ae" "C" "sp2" } - { "af" "N" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp3" } - { "ap" "N" "sp3" } - { "aq" "N" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "O" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "F" "sp3" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "F" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/ligand.ac deleted file mode 100644 index 3df9a2e..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/ligand.ac +++ /dev/null @@ -1,93 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H16 C21 N4 O1 F2 -ATOM 1 C1 MOL 1 24.356 33.611 52.845 0.000000 cc -ATOM 2 C2 MOL 1 23.018 33.498 52.510 0.000000 cd -ATOM 3 N1 MOL 1 22.377 33.260 53.689 0.000000 na -ATOM 4 C3 MOL 1 23.343 33.230 54.663 0.000000 cd -ATOM 5 N2 MOL 1 24.537 33.432 54.145 0.000000 nc -ATOM 6 C4 MOL 1 23.080 32.951 56.108 0.000000 ca -ATOM 7 C5 MOL 1 24.130 32.987 57.040 0.000000 ca -ATOM 8 C6 MOL 1 23.911 32.633 58.368 0.000000 ca -ATOM 9 C7 MOL 1 22.643 32.230 58.776 0.000000 ca -ATOM 10 C8 MOL 1 21.579 32.213 57.876 0.000000 ca -ATOM 11 C9 MOL 1 20.188 31.787 58.339 0.000000 c3 -ATOM 12 N3 MOL 1 19.860 30.403 57.960 0.000000 n -ATOM 13 N4 MOL 1 19.350 30.230 56.672 0.000000 nc -ATOM 14 C10 MOL 1 19.047 29.066 56.190 0.000000 cd -ATOM 15 C11 MOL 1 19.324 27.926 57.052 0.000000 cd -ATOM 16 C12 MOL 1 19.848 28.084 58.290 0.000000 cc -ATOM 17 C13 MOL 1 20.166 29.388 58.844 0.000000 c -ATOM 18 O1 MOL 1 20.646 29.527 59.973 0.000000 o -ATOM 19 C14 MOL 1 18.426 28.896 54.852 0.000000 ca -ATOM 20 C15 MOL 1 18.246 27.635 54.257 0.000000 ca -ATOM 21 C16 MOL 1 17.575 27.508 53.040 0.000000 ca -ATOM 22 F1 MOL 1 17.379 26.284 52.503 0.000000 f -ATOM 23 C17 MOL 1 17.089 28.636 52.385 0.000000 ca -ATOM 24 C18 MOL 1 17.273 29.895 52.947 0.000000 ca -ATOM 25 F2 MOL 1 16.795 30.997 52.325 0.000000 f -ATOM 26 C19 MOL 1 17.935 30.023 54.166 0.000000 ca -ATOM 27 C20 MOL 1 21.800 32.588 56.548 0.000000 ca -ATOM 28 C21 MOL 1 22.252 33.627 51.181 0.000000 c3 -ATOM 29 H1 MOL 1 21.385 33.130 53.818 0.000000 hn -ATOM 30 H2 MOL 1 25.127 33.271 56.733 0.000000 ha -ATOM 31 H3 MOL 1 24.731 32.653 59.072 0.000000 ha -ATOM 32 H4 MOL 1 22.488 31.926 59.800 0.000000 ha -ATOM 33 H5 MOL 1 20.088 31.947 59.415 0.000000 h1 -ATOM 34 H6 MOL 1 19.450 32.462 57.904 0.000000 h1 -ATOM 35 H7 MOL 1 19.118 26.912 56.741 0.000000 ha -ATOM 36 H8 MOL 1 20.042 27.217 58.903 0.000000 ha -ATOM 37 H9 MOL 1 18.602 26.727 54.716 0.000000 ha -ATOM 38 H10 MOL 1 16.564 28.532 51.448 0.000000 ha -ATOM 39 H11 MOL 1 18.037 31.013 54.584 0.000000 ha -ATOM 40 H12 MOL 1 20.973 32.555 55.856 0.000000 ha -ATOM 41 H13 MOL 1 25.089 33.821 52.079 0.000000 h4 -ATOM 42 H14 MOL 1 21.189 33.461 51.356 0.000000 hc -ATOM 43 H15 MOL 1 22.400 34.626 50.771 0.000000 hc -ATOM 44 H16 MOL 1 22.623 32.886 50.473 0.000000 hc -BOND 1 1 2 8 C1 C2 -BOND 2 1 5 7 C1 N2 -BOND 3 1 41 1 C1 H13 -BOND 4 2 28 1 C2 C21 -BOND 5 2 3 7 C2 N1 -BOND 6 3 29 1 N1 H1 -BOND 7 3 4 7 N1 C3 -BOND 8 4 6 1 C3 C4 -BOND 9 4 5 8 C3 N2 -BOND 10 6 7 7 C4 C5 -BOND 11 6 27 8 C4 C20 -BOND 12 7 8 8 C5 C6 -BOND 13 7 30 1 C5 H2 -BOND 14 8 9 7 C6 C7 -BOND 15 8 31 1 C6 H3 -BOND 16 9 10 8 C7 C8 -BOND 17 9 32 1 C7 H4 -BOND 18 10 11 1 C8 C9 -BOND 19 10 27 7 C8 C20 -BOND 20 11 12 1 C9 N3 -BOND 21 11 33 1 C9 H5 -BOND 22 11 34 1 C9 H6 -BOND 23 12 13 1 N3 N4 -BOND 24 12 17 1 N3 C13 -BOND 25 13 14 2 N4 C10 -BOND 26 14 15 1 C10 C11 -BOND 27 14 19 1 C10 C14 -BOND 28 15 16 2 C11 C12 -BOND 29 15 35 1 C11 H7 -BOND 30 16 17 1 C12 C13 -BOND 31 16 36 1 C12 H8 -BOND 32 17 18 2 C13 O1 -BOND 33 19 20 7 C14 C15 -BOND 34 19 26 8 C14 C19 -BOND 35 20 21 8 C15 C16 -BOND 36 20 37 1 C15 H9 -BOND 37 21 22 1 C16 F1 -BOND 38 21 23 7 C16 C17 -BOND 39 23 24 8 C17 C18 -BOND 40 23 38 1 C17 H10 -BOND 41 24 25 1 C18 F2 -BOND 42 24 26 7 C18 C19 -BOND 43 26 39 1 C19 H11 -BOND 44 27 40 1 C20 H12 -BOND 45 28 42 1 C21 H14 -BOND 46 28 43 1 C21 H15 -BOND 47 28 44 1 C21 H16 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/ligand.stxff deleted file mode 100644 index c6102c1..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/ligand.stxff +++ /dev/null @@ -1,160 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan - -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc nc harmonic 1.369 369.10 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm c3 cd harmonic 1.502 262.60 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan - -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm c3 cd cc harmonic 119.450 66.800 gaff nan nan -angleterm cc nc cd harmonic 105.490 73.900 gaff nan nan -angleterm cd cc nc harmonic 111.650 91.100 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm cd na cd harmonic 109.900 70.500 gaff nan nan -angleterm cd na hn harmonic 125.500 47.100 gaff nan nan -angleterm cd c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm c3 cd na harmonic 122.730 82.400 gaff nan nan -angleterm na cd nc harmonic 112.220 115.500 gaff nan nan -angleterm ca cd na harmonic 123.450 83.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm h4 cc nc harmonic 121.140 61.700 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan - -dihedralterm cc cd na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cd cc amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nc cd na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cd na amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd na amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd c3 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 cd na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm c3 cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nc cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd c3 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm cd h4 cc nc amber 1.1 gaff nan nan -improperterm c3 cc cd na amber 1.1 gaff nan nan -improperterm cd cd na hn amber 1.1 gaff nan nan -improperterm ca na cd nc amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum.frcmod deleted file mode 100644 index 3b0a1a9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum.frcmod +++ /dev/null @@ -1,356 +0,0 @@ -Force Field parameters of BQDBPVWRXKKLEM-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 15.999 -bb 12.011 -bc 12.011 -bd 12.011 -bf 18.988 -bg 12.011 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 - -BOND -aa-ab 416.100 1.373 -aa-af 369.100 1.369 -aa-cb 403.900 1.082 -ab-bm 262.600 1.502 -ab-ad 354.500 1.380 -ad-bn 535.100 1.010 -ad-ae 354.500 1.380 -ae-ah 308.200 1.456 -ae-af 450.700 1.317 -ah-ai 378.600 1.398 -ah-bl 378.600 1.398 -ai-aj 378.600 1.398 -ai-bo 395.700 1.086 -aj-ak 378.600 1.398 -aj-bp 395.700 1.086 -ak-an 378.600 1.398 -ak-bq 395.700 1.086 -an-ao 250.300 1.516 -an-bl 378.600 1.398 -ao-ap 263.800 1.462 -ao-bs 375.900 1.097 -ao-bt 375.900 1.097 -ap-aq 295.900 1.360 -ap-ay 356.200 1.379 -aq-av 450.700 1.317 -av-aw 340.200 1.428 -av-bb 308.200 1.456 -aw-ax 416.100 1.373 -aw-bu 400.100 1.084 -ax-ay 295.400 1.468 -ax-bv 400.100 1.084 -ay-az 652.600 1.218 -bb-bc 378.600 1.398 -bb-bk 378.600 1.398 -bc-bd 378.600 1.398 -bc-bw 395.700 1.086 -bd-bf 353.600 1.349 -bd-bg 378.600 1.398 -bg-bh 378.600 1.398 -bg-bx 395.700 1.086 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-by 395.700 1.086 -bl-bz 395.700 1.086 -bm-ci 375.900 1.097 -bm-cj 375.900 1.097 -bm-ck 375.900 1.097 - -ANGLE -aa-ab-bm 66.800 119.450 -aa-ab-ad 92.700 106.990 -aa-af-ae 73.900 105.490 -ab-aa-af 91.100 111.650 -ab-aa-cb 47.800 128.480 -ab-bm-ci 47.700 110.490 -ab-bm-cj 47.700 110.490 -ab-bm-ck 47.700 110.490 -ab-ad-bn 47.100 125.500 -ab-ad-ae 70.500 109.900 -ad-ab-bm 82.400 122.730 -ad-ae-ah 83.600 123.450 -ad-ae-af 115.500 112.220 -ae-ad-bn 47.100 125.500 -ae-ah-ai 67.100 120.790 -ae-ah-bl 67.100 120.790 -af-aa-cb 61.700 121.140 -af-ae-ah 85.300 123.240 -ah-ai-aj 68.800 120.020 -ah-ai-bo 48.700 119.880 -ah-bl-an 68.800 120.020 -ah-bl-bz 48.700 119.880 -ai-ah-bl 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bp 48.700 119.880 -aj-ai-bo 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-bq 48.700 119.880 -ak-aj-bp 48.700 119.880 -ak-an-ao 65.600 120.770 -ak-an-bl 68.800 120.020 -an-ak-bq 48.700 119.880 -an-ao-ap 83.500 112.380 -an-ao-bs 47.500 109.560 -an-ao-bt 47.500 109.560 -an-bl-bz 48.700 119.880 -ao-an-bl 65.600 120.770 -ao-ap-aq 84.100 115.280 -ao-ap-ay 65.300 120.690 -ap-ao-bs 61.500 108.880 -ap-ao-bt 61.500 108.880 -ap-aq-av 88.100 117.190 -ap-ay-ax 87.100 112.700 -ap-ay-az 113.800 123.050 -aq-ap-ay 83.500 124.860 -aq-av-aw 90.300 112.560 -aq-av-bb 85.300 123.240 -av-aw-ax 70.300 114.190 -av-aw-bu 47.600 121.070 -av-bb-bc 67.100 120.790 -av-bb-bk 67.100 120.790 -aw-av-bb 69.300 111.040 -aw-ax-ay 67.200 121.350 -aw-ax-bv 49.000 121.760 -ax-aw-bu 49.000 121.760 -ax-ay-az 86.700 123.930 -ay-ax-bv 47.400 116.640 -bb-bc-bd 68.800 120.020 -bb-bc-bw 48.700 119.880 -bb-bk-bh 68.800 120.020 -bb-bk-by 48.700 119.880 -bc-bb-bk 68.800 120.020 -bc-bd-bf 89.300 118.960 -bc-bd-bg 68.800 120.020 -bd-bc-bw 48.700 119.880 -bd-bg-bh 68.800 120.020 -bd-bg-bx 48.700 119.880 -bf-bd-bg 89.300 118.960 -bg-bh-bj 89.300 118.960 -bg-bh-bk 68.800 120.020 -bh-bg-bx 48.700 119.880 -bh-bk-by 48.700 119.880 -bj-bh-bk 89.300 118.960 -bs-ao-bt 38.800 108.460 -ci-bm-cj 39.000 107.580 -ci-bm-ck 39.000 107.580 -cj-bm-ck 39.000 107.580 - -DIHE -aa-ab-bm-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-bm-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-bm-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-af-ae-ad 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-af-ae-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aa-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aa-ab-bm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ae-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bv 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bv 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ab-aa-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ab-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ai-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aj-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aw-ax-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-af-aa-cb 1.100000 180.000 2.0 -aa-ad-ab-bm 1.100000 180.000 2.0 -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-ah 1.100000 180.000 2.0 -ae-ai-ah-bl 1.100000 180.000 2.0 -ah-aj-ai-bo 1.100000 180.000 2.0 -ai-ak-aj-bp 1.100000 180.000 2.0 -aj-an-ak-bq 1.100000 180.000 2.0 -ak-ao-an-bl 1.100000 180.000 2.0 -ao-aq-ap-ay 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bu 1.100000 180.000 2.0 -aw-ay-ax-bv 1.100000 180.000 2.0 -ap-ax-ay-az 1.100000 180.000 2.0 -av-bc-bb-bk 1.100000 180.000 2.0 -bb-bd-bc-bw 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bd-bh-bg-bx 1.100000 180.000 2.0 -bg-bj-bh-bk 1.100000 180.000 2.0 -bb-bh-bk-by 1.100000 180.000 2.0 -ah-an-bl-bz 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.79919 0.20420 -ae 1.86059 0.09880 -af 1.89931 0.09410 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.90689 0.10780 -ap 1.78522 0.16360 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.71069 0.14630 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.70288 0.08320 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.90689 0.10780 -bn 0.62100 0.01000 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum.mol2 deleted file mode 100644 index 70cfb5b..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum.mol2 +++ /dev/null @@ -1,100 +0,0 @@ -@MOLECULE -LIG -44 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.356 33.611 52.845 aa 1 LIG 0.003986 - 2 C2 23.018 33.498 52.510 ab 1 LIG 0.017054 - 3 N1 22.377 33.260 53.689 ad 1 LIG -0.218030 - 4 C3 23.343 33.230 54.663 ae 1 LIG 0.232779 - 5 N2 24.537 33.432 54.145 af 1 LIG -0.504679 - 6 C4 23.080 32.951 56.108 ah 1 LIG 0.104693 - 7 C5 24.130 32.987 57.040 ai 1 LIG -0.188504 - 8 C6 23.911 32.633 58.368 aj 1 LIG -0.135416 - 9 C7 22.643 32.230 58.776 ak 1 LIG -0.197946 - 10 C8 21.579 32.213 57.876 an 1 LIG 0.083744 - 11 C9 20.188 31.787 58.339 ao 1 LIG 0.032146 - 12 N3 19.860 30.403 57.960 ap 1 LIG 0.045906 - 13 N4 19.350 30.230 56.672 aq 1 LIG -0.386388 - 14 C10 19.047 29.066 56.190 av 1 LIG 0.213482 - 15 C11 19.324 27.926 57.052 aw 1 LIG -0.096959 - 16 C12 19.848 28.084 58.290 ax 1 LIG -0.194072 - 17 C13 20.166 29.388 58.844 ay 1 LIG 0.589378 - 18 O1 20.646 29.527 59.973 az 1 LIG -0.655750 - 19 C14 18.426 28.896 54.852 bb 1 LIG 0.117788 - 20 C15 18.246 27.635 54.257 bc 1 LIG -0.265549 - 21 C16 17.575 27.508 53.040 bd 1 LIG 0.225011 - 22 F1 17.379 26.284 52.503 bf 1 LIG -0.159740 - 23 C17 17.089 28.636 52.385 bg 1 LIG -0.274276 - 24 C18 17.273 29.895 52.947 bh 1 LIG 0.225011 - 25 F2 16.795 30.997 52.325 bj 1 LIG -0.159740 - 26 C19 17.935 30.023 54.166 bk 1 LIG -0.265549 - 27 C20 21.800 32.588 56.548 bl 1 LIG -0.261235 - 28 C21 22.252 33.627 51.181 bm 1 LIG -0.215211 - 29 H1 21.385 33.130 53.818 bn 1 LIG 0.297757 - 30 H2 25.127 33.271 56.733 bo 1 LIG 0.166011 - 31 H3 24.731 32.653 59.072 bp 1 LIG 0.146486 - 32 H4 22.488 31.926 59.800 bq 1 LIG 0.140371 - 33 H5 20.088 31.947 59.415 bs 1 LIG 0.078575 - 34 H6 19.450 32.462 57.904 bt 1 LIG 0.078575 - 35 H7 19.118 26.912 56.741 bu 1 LIG 0.120878 - 36 H8 20.042 27.217 58.903 bv 1 LIG 0.138256 - 37 H9 18.602 26.727 54.716 bw 1 LIG 0.185528 - 38 H10 16.564 28.532 51.448 bx 1 LIG 0.191163 - 39 H11 18.037 31.013 54.584 by 1 LIG 0.185528 - 40 H12 20.973 32.555 55.856 bz 1 LIG 0.166490 - 41 H13 25.089 33.821 52.079 cb 1 LIG 0.140881 - 42 H14 21.189 33.461 51.356 ci 1 LIG 0.083856 - 43 H15 22.400 34.626 50.771 cj 1 LIG 0.083856 - 44 H16 22.623 32.886 50.473 ck 1 LIG 0.083856 -@BOND - 1 1 2 2 - 2 1 5 1 - 3 1 41 1 - 4 2 28 1 - 5 2 3 1 - 6 3 29 1 - 7 3 4 1 - 8 4 6 1 - 9 4 5 2 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 30 1 - 14 8 9 2 - 15 8 31 1 - 16 9 10 1 - 17 9 32 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 33 1 - 22 11 34 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 35 1 - 30 16 17 1 - 31 16 36 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 37 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 38 1 - 41 24 25 1 - 42 24 26 2 - 43 26 39 1 - 44 27 40 1 - 45 28 42 1 - 46 28 43 1 - 47 28 44 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum_gaff.frcmod deleted file mode 100644 index 3b0a1a9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum_gaff.frcmod +++ /dev/null @@ -1,356 +0,0 @@ -Force Field parameters of BQDBPVWRXKKLEM-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 14.007 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 15.999 -bb 12.011 -bc 12.011 -bd 12.011 -bf 18.988 -bg 12.011 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 - -BOND -aa-ab 416.100 1.373 -aa-af 369.100 1.369 -aa-cb 403.900 1.082 -ab-bm 262.600 1.502 -ab-ad 354.500 1.380 -ad-bn 535.100 1.010 -ad-ae 354.500 1.380 -ae-ah 308.200 1.456 -ae-af 450.700 1.317 -ah-ai 378.600 1.398 -ah-bl 378.600 1.398 -ai-aj 378.600 1.398 -ai-bo 395.700 1.086 -aj-ak 378.600 1.398 -aj-bp 395.700 1.086 -ak-an 378.600 1.398 -ak-bq 395.700 1.086 -an-ao 250.300 1.516 -an-bl 378.600 1.398 -ao-ap 263.800 1.462 -ao-bs 375.900 1.097 -ao-bt 375.900 1.097 -ap-aq 295.900 1.360 -ap-ay 356.200 1.379 -aq-av 450.700 1.317 -av-aw 340.200 1.428 -av-bb 308.200 1.456 -aw-ax 416.100 1.373 -aw-bu 400.100 1.084 -ax-ay 295.400 1.468 -ax-bv 400.100 1.084 -ay-az 652.600 1.218 -bb-bc 378.600 1.398 -bb-bk 378.600 1.398 -bc-bd 378.600 1.398 -bc-bw 395.700 1.086 -bd-bf 353.600 1.349 -bd-bg 378.600 1.398 -bg-bh 378.600 1.398 -bg-bx 395.700 1.086 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-by 395.700 1.086 -bl-bz 395.700 1.086 -bm-ci 375.900 1.097 -bm-cj 375.900 1.097 -bm-ck 375.900 1.097 - -ANGLE -aa-ab-bm 66.800 119.450 -aa-ab-ad 92.700 106.990 -aa-af-ae 73.900 105.490 -ab-aa-af 91.100 111.650 -ab-aa-cb 47.800 128.480 -ab-bm-ci 47.700 110.490 -ab-bm-cj 47.700 110.490 -ab-bm-ck 47.700 110.490 -ab-ad-bn 47.100 125.500 -ab-ad-ae 70.500 109.900 -ad-ab-bm 82.400 122.730 -ad-ae-ah 83.600 123.450 -ad-ae-af 115.500 112.220 -ae-ad-bn 47.100 125.500 -ae-ah-ai 67.100 120.790 -ae-ah-bl 67.100 120.790 -af-aa-cb 61.700 121.140 -af-ae-ah 85.300 123.240 -ah-ai-aj 68.800 120.020 -ah-ai-bo 48.700 119.880 -ah-bl-an 68.800 120.020 -ah-bl-bz 48.700 119.880 -ai-ah-bl 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bp 48.700 119.880 -aj-ai-bo 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-bq 48.700 119.880 -ak-aj-bp 48.700 119.880 -ak-an-ao 65.600 120.770 -ak-an-bl 68.800 120.020 -an-ak-bq 48.700 119.880 -an-ao-ap 83.500 112.380 -an-ao-bs 47.500 109.560 -an-ao-bt 47.500 109.560 -an-bl-bz 48.700 119.880 -ao-an-bl 65.600 120.770 -ao-ap-aq 84.100 115.280 -ao-ap-ay 65.300 120.690 -ap-ao-bs 61.500 108.880 -ap-ao-bt 61.500 108.880 -ap-aq-av 88.100 117.190 -ap-ay-ax 87.100 112.700 -ap-ay-az 113.800 123.050 -aq-ap-ay 83.500 124.860 -aq-av-aw 90.300 112.560 -aq-av-bb 85.300 123.240 -av-aw-ax 70.300 114.190 -av-aw-bu 47.600 121.070 -av-bb-bc 67.100 120.790 -av-bb-bk 67.100 120.790 -aw-av-bb 69.300 111.040 -aw-ax-ay 67.200 121.350 -aw-ax-bv 49.000 121.760 -ax-aw-bu 49.000 121.760 -ax-ay-az 86.700 123.930 -ay-ax-bv 47.400 116.640 -bb-bc-bd 68.800 120.020 -bb-bc-bw 48.700 119.880 -bb-bk-bh 68.800 120.020 -bb-bk-by 48.700 119.880 -bc-bb-bk 68.800 120.020 -bc-bd-bf 89.300 118.960 -bc-bd-bg 68.800 120.020 -bd-bc-bw 48.700 119.880 -bd-bg-bh 68.800 120.020 -bd-bg-bx 48.700 119.880 -bf-bd-bg 89.300 118.960 -bg-bh-bj 89.300 118.960 -bg-bh-bk 68.800 120.020 -bh-bg-bx 48.700 119.880 -bh-bk-by 48.700 119.880 -bj-bh-bk 89.300 118.960 -bs-ao-bt 38.800 108.460 -ci-bm-cj 39.000 107.580 -ci-bm-ck 39.000 107.580 -cj-bm-ck 39.000 107.580 - -DIHE -aa-ab-bm-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-bm-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-bm-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-af-ae-ad 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-af-ae-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-bm-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aa-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aa-ab-bm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ae-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bl-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-bv 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bv 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aw-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bb-bc-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bg-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-an-ao-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ab-aa-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ab-ad-bn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ai-aj-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aj-ak-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aw-ax-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-af-aa-cb 1.100000 180.000 2.0 -aa-ad-ab-bm 1.100000 180.000 2.0 -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-ah 1.100000 180.000 2.0 -ae-ai-ah-bl 1.100000 180.000 2.0 -ah-aj-ai-bo 1.100000 180.000 2.0 -ai-ak-aj-bp 1.100000 180.000 2.0 -aj-an-ak-bq 1.100000 180.000 2.0 -ak-ao-an-bl 1.100000 180.000 2.0 -ao-aq-ap-ay 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -av-ax-aw-bu 1.100000 180.000 2.0 -aw-ay-ax-bv 1.100000 180.000 2.0 -ap-ax-ay-az 1.100000 180.000 2.0 -av-bc-bb-bk 1.100000 180.000 2.0 -bb-bd-bc-bw 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bd-bh-bg-bx 1.100000 180.000 2.0 -bg-bj-bh-bk 1.100000 180.000 2.0 -bb-bh-bk-by 1.100000 180.000 2.0 -ah-an-bl-bz 1.100000 180.000 2.0 - -NONB -aa 1.86059 0.09880 -ab 1.86059 0.09880 -ad 1.79919 0.20420 -ae 1.86059 0.09880 -af 1.89931 0.09410 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.90689 0.10780 -ap 1.78522 0.16360 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.71069 0.14630 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.70288 0.08320 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.90689 0.10780 -bn 0.62100 0.01000 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum_stxat.mol2 deleted file mode 100644 index 003b5e8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum_stxat.mol2 +++ /dev/null @@ -1,100 +0,0 @@ -@MOLECULE -LIG -44 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.356 33.611 52.845 cc 1 LIG 0.003986 - 2 C2 23.018 33.498 52.510 cd 1 LIG 0.017054 - 3 N1 22.377 33.260 53.689 na 1 LIG -0.218030 - 4 C3 23.343 33.230 54.663 cd 1 LIG 0.232779 - 5 N2 24.537 33.432 54.145 nc 1 LIG -0.504679 - 6 C4 23.080 32.951 56.108 ca 1 LIG 0.104693 - 7 C5 24.130 32.987 57.040 ca 1 LIG -0.188504 - 8 C6 23.911 32.633 58.368 ca 1 LIG -0.135416 - 9 C7 22.643 32.230 58.776 ca 1 LIG -0.197946 - 10 C8 21.579 32.213 57.876 ca 1 LIG 0.083744 - 11 C9 20.188 31.787 58.339 c3 1 LIG 0.032146 - 12 N3 19.860 30.403 57.960 n 1 LIG 0.045906 - 13 N4 19.350 30.230 56.672 nc 1 LIG -0.386388 - 14 C10 19.047 29.066 56.190 cd 1 LIG 0.213482 - 15 C11 19.324 27.926 57.052 cd 1 LIG -0.096959 - 16 C12 19.848 28.084 58.290 cc 1 LIG -0.194072 - 17 C13 20.166 29.388 58.844 c 1 LIG 0.589378 - 18 O1 20.646 29.527 59.973 o 1 LIG -0.655750 - 19 C14 18.426 28.896 54.852 ca 1 LIG 0.117788 - 20 C15 18.246 27.635 54.257 ca 1 LIG -0.265549 - 21 C16 17.575 27.508 53.040 ca 1 LIG 0.225011 - 22 F1 17.379 26.284 52.503 f 1 LIG -0.159740 - 23 C17 17.089 28.636 52.385 ca 1 LIG -0.274276 - 24 C18 17.273 29.895 52.947 ca 1 LIG 0.225011 - 25 F2 16.795 30.997 52.325 f 1 LIG -0.159740 - 26 C19 17.935 30.023 54.166 ca 1 LIG -0.265549 - 27 C20 21.800 32.588 56.548 ca 1 LIG -0.261235 - 28 C21 22.252 33.627 51.181 c3 1 LIG -0.215211 - 29 H1 21.385 33.130 53.818 hn 1 LIG 0.297757 - 30 H2 25.127 33.271 56.733 ha 1 LIG 0.166011 - 31 H3 24.731 32.653 59.072 ha 1 LIG 0.146486 - 32 H4 22.488 31.926 59.800 ha 1 LIG 0.140371 - 33 H5 20.088 31.947 59.415 h1 1 LIG 0.078575 - 34 H6 19.450 32.462 57.904 h1 1 LIG 0.078575 - 35 H7 19.118 26.912 56.741 ha 1 LIG 0.120878 - 36 H8 20.042 27.217 58.903 ha 1 LIG 0.138256 - 37 H9 18.602 26.727 54.716 ha 1 LIG 0.185528 - 38 H10 16.564 28.532 51.448 ha 1 LIG 0.191163 - 39 H11 18.037 31.013 54.584 ha 1 LIG 0.185528 - 40 H12 20.973 32.555 55.856 ha 1 LIG 0.166490 - 41 H13 25.089 33.821 52.079 h4 1 LIG 0.140881 - 42 H14 21.189 33.461 51.356 hc 1 LIG 0.083856 - 43 H15 22.400 34.626 50.771 hc 1 LIG 0.083856 - 44 H16 22.623 32.886 50.473 hc 1 LIG 0.083856 -@BOND - 1 1 2 2 - 2 1 5 1 - 3 1 41 1 - 4 2 28 1 - 5 2 3 1 - 6 3 29 1 - 7 3 4 1 - 8 4 6 1 - 9 4 5 2 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 30 1 - 14 8 9 2 - 15 8 31 1 - 16 9 10 1 - 17 9 32 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 33 1 - 22 11 34 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 35 1 - 30 16 17 1 - 31 16 36 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 37 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 38 1 - 41 24 25 1 - 42 24 26 2 - 43 26 39 1 - 44 27 40 1 - 45 28 42 1 - 46 28 43 1 - 47 28 44 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum_sybyl.mol2 deleted file mode 100644 index 79d0135..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402748-5300/vacuum_sybyl.mol2 +++ /dev/null @@ -1,100 +0,0 @@ -@MOLECULE -LIG -44 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.356 33.611 52.845 C.aa 1 LIG 0.003986 - 2 C2 23.018 33.498 52.510 C.ab 1 LIG 0.017054 - 3 N1 22.377 33.260 53.689 N.ad 1 LIG -0.218030 - 4 C3 23.343 33.230 54.663 C.ae 1 LIG 0.232779 - 5 N2 24.537 33.432 54.145 N.af 1 LIG -0.504679 - 6 C4 23.080 32.951 56.108 C.ah 1 LIG 0.104693 - 7 C5 24.130 32.987 57.040 C.ai 1 LIG -0.188504 - 8 C6 23.911 32.633 58.368 C.aj 1 LIG -0.135416 - 9 C7 22.643 32.230 58.776 C.ak 1 LIG -0.197946 - 10 C8 21.579 32.213 57.876 C.an 1 LIG 0.083744 - 11 C9 20.188 31.787 58.339 C.ao 1 LIG 0.032146 - 12 N3 19.860 30.403 57.960 N.ap 1 LIG 0.045906 - 13 N4 19.350 30.230 56.672 N.aq 1 LIG -0.386388 - 14 C10 19.047 29.066 56.190 C.av 1 LIG 0.213482 - 15 C11 19.324 27.926 57.052 C.aw 1 LIG -0.096959 - 16 C12 19.848 28.084 58.290 C.ax 1 LIG -0.194072 - 17 C13 20.166 29.388 58.844 C.ay 1 LIG 0.589378 - 18 O1 20.646 29.527 59.973 O.az 1 LIG -0.655750 - 19 C14 18.426 28.896 54.852 C.bb 1 LIG 0.117788 - 20 C15 18.246 27.635 54.257 C.bc 1 LIG -0.265549 - 21 C16 17.575 27.508 53.040 C.bd 1 LIG 0.225011 - 22 F1 17.379 26.284 52.503 F.bf 1 LIG -0.159740 - 23 C17 17.089 28.636 52.385 C.bg 1 LIG -0.274276 - 24 C18 17.273 29.895 52.947 C.bh 1 LIG 0.225011 - 25 F2 16.795 30.997 52.325 F.bj 1 LIG -0.159740 - 26 C19 17.935 30.023 54.166 C.bk 1 LIG -0.265549 - 27 C20 21.800 32.588 56.548 C.bl 1 LIG -0.261235 - 28 C21 22.252 33.627 51.181 C.bm 1 LIG -0.215211 - 29 H1 21.385 33.130 53.818 H.bn 1 LIG 0.297757 - 30 H2 25.127 33.271 56.733 H.bo 1 LIG 0.166011 - 31 H3 24.731 32.653 59.072 H.bp 1 LIG 0.146486 - 32 H4 22.488 31.926 59.800 H.bq 1 LIG 0.140371 - 33 H5 20.088 31.947 59.415 H.bs 1 LIG 0.078575 - 34 H6 19.450 32.462 57.904 H.bt 1 LIG 0.078575 - 35 H7 19.118 26.912 56.741 H.bu 1 LIG 0.120878 - 36 H8 20.042 27.217 58.903 H.bv 1 LIG 0.138256 - 37 H9 18.602 26.727 54.716 H.bw 1 LIG 0.185528 - 38 H10 16.564 28.532 51.448 H.bx 1 LIG 0.191163 - 39 H11 18.037 31.013 54.584 H.by 1 LIG 0.185528 - 40 H12 20.973 32.555 55.856 H.bz 1 LIG 0.166490 - 41 H13 25.089 33.821 52.079 H.cb 1 LIG 0.140881 - 42 H14 21.189 33.461 51.356 H.ci 1 LIG 0.083856 - 43 H15 22.400 34.626 50.771 H.cj 1 LIG 0.083856 - 44 H16 22.623 32.886 50.473 H.ck 1 LIG 0.083856 -@BOND - 1 1 2 2 - 2 1 5 1 - 3 1 41 1 - 4 2 28 1 - 5 2 3 1 - 6 3 29 1 - 7 3 4 1 - 8 4 6 1 - 9 4 5 2 - 10 6 7 2 - 11 6 27 1 - 12 7 8 1 - 13 7 30 1 - 14 8 9 2 - 15 8 31 1 - 16 9 10 1 - 17 9 32 1 - 18 10 11 1 - 19 10 27 2 - 20 11 12 1 - 21 11 33 1 - 22 11 34 1 - 23 12 13 1 - 24 12 17 1 - 25 13 14 2 - 26 14 15 1 - 27 14 19 1 - 28 15 16 2 - 29 15 35 1 - 30 16 17 1 - 31 16 36 1 - 32 17 18 2 - 33 19 20 2 - 34 19 26 1 - 35 20 21 1 - 36 20 37 1 - 37 21 22 1 - 38 21 23 2 - 39 23 24 1 - 40 23 38 1 - 41 24 25 1 - 42 24 26 2 - 43 26 39 1 - 44 27 40 1 - 45 28 42 1 - 46 28 43 1 - 47 28 44 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L1.frcmod deleted file mode 100644 index 897228b..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L1.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of HNZNLHMWBMCDNP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 367.900 1.362 -ab-ah 416.100 1.373 -ad-ae 367.900 1.362 -ae-af 450.700 1.317 -ae-ai 308.200 1.456 -af-ah 369.100 1.369 -ah-bq 403.900 1.082 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 84.900 116.800 -aa-ab-ah 66.800 119.450 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 71.500 106.720 -ab-ah-af 91.100 111.650 -ab-ah-bq 47.800 128.480 -ad-ab-ah 88.000 120.300 -ad-ae-af 114.100 116.740 -ad-ae-ai 87.200 114.750 -ae-af-ah 73.900 105.490 -ae-ai-aj 67.100 120.790 -ae-ai-bm 67.100 120.790 -af-ae-ai 85.300 123.240 -af-ah-bq 61.700 121.140 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ad-af-ae-ai 1.100000 180.000 2.0 -ab-af-ah-bq 1.100000 180.000 2.0 -ae-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.77130 0.07260 -ae 1.86059 0.09880 -af 1.89931 0.09410 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L1.mol2 deleted file mode 100644 index 3ebfd57..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L1.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -L1 -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.188 32.965 51.324 aa 1 L1 -0.220663 - 2 C2 23.732 33.294 52.689 ab 1 L1 0.109478 - 3 O1 23.007 32.907 53.767 ad 1 L1 -0.218027 - 4 C3 23.753 33.316 54.827 ae 1 L1 0.331481 - 5 N1 24.872 33.927 54.492 af 1 L1 -0.504900 - 6 C4 24.864 33.926 53.173 ah 1 L1 0.005743 - 7 C5 23.289 32.961 56.204 ai 1 L1 0.104719 - 8 C6 24.205 32.974 57.261 aj 1 L1 -0.187457 - 9 C7 23.822 32.584 58.541 ak 1 L1 -0.133799 - 10 C8 22.515 32.166 58.776 an 1 L1 -0.193917 - 11 C9 21.582 32.141 57.737 ao 1 L1 0.087528 - 12 C10 20.145 31.707 58.019 ap 1 L1 0.030095 - 13 N2 19.873 30.293 57.705 aq 1 L1 0.045719 - 14 N3 19.407 30.030 56.414 av 1 L1 -0.388204 - 15 C11 19.139 28.831 56.006 aw 1 L1 0.212816 - 16 C12 19.368 27.759 56.959 ax 1 L1 -0.097679 - 17 C13 19.846 28.003 58.199 ay 1 L1 -0.192323 - 18 C14 20.142 29.343 58.672 az 1 L1 0.588869 - 19 O2 20.565 29.551 59.812 bb 1 L1 -0.644594 - 20 C15 18.637 28.533 54.646 bc 1 L1 0.117959 - 21 C16 17.847 27.402 54.385 bd 1 L1 -0.265848 - 22 C17 17.403 27.122 53.096 bf 1 L1 0.224746 - 23 F1 16.642 26.030 52.867 bg 1 L1 -0.160163 - 24 C18 17.738 27.973 52.044 bh 1 L1 -0.274895 - 25 C19 18.517 29.101 52.283 bj 1 L1 0.224746 - 26 F2 18.841 29.927 51.262 bk 1 L1 -0.160163 - 27 C20 18.966 29.381 53.574 bl 1 L1 -0.265848 - 28 C21 21.971 32.553 56.454 bm 1 L1 -0.248671 - 29 H1 22.998 31.896 51.212 bn 1 L1 0.097158 - 30 H2 23.877 33.258 50.531 bo 1 L1 0.097158 - 31 H3 22.247 33.482 51.137 bp 1 L1 0.097158 - 32 H4 25.663 34.355 52.584 bq 1 L1 0.151561 - 33 H5 25.227 33.279 57.091 bs 1 L1 0.167265 - 34 H6 24.541 32.601 59.345 bt 1 L1 0.151126 - 35 H7 22.226 31.852 59.769 bu 1 L1 0.146278 - 36 H8 19.886 31.939 59.054 bv 1 L1 0.081825 - 37 H9 19.470 32.336 57.435 bw 1 L1 0.081825 - 38 H10 19.192 26.726 56.689 bx 1 L1 0.120199 - 39 H11 20.026 27.178 58.873 by 1 L1 0.140158 - 40 H12 17.563 26.726 55.178 bz 1 L1 0.185103 - 41 H13 17.398 27.750 51.044 cb 1 L1 0.190405 - 42 H14 19.578 30.257 53.730 ci 1 L1 0.185103 - 43 H15 21.254 32.528 55.647 cj 1 L1 0.180929 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 6 2 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 6 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L2.frcmod deleted file mode 100644 index 897228b..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L2.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of HNZNLHMWBMCDNP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 367.900 1.362 -ab-ah 416.100 1.373 -ad-ae 367.900 1.362 -ae-af 450.700 1.317 -ae-ai 308.200 1.456 -af-ah 369.100 1.369 -ah-bq 403.900 1.082 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 84.900 116.800 -aa-ab-ah 66.800 119.450 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 71.500 106.720 -ab-ah-af 91.100 111.650 -ab-ah-bq 47.800 128.480 -ad-ab-ah 88.000 120.300 -ad-ae-af 114.100 116.740 -ad-ae-ai 87.200 114.750 -ae-af-ah 73.900 105.490 -ae-ai-aj 67.100 120.790 -ae-ai-bm 67.100 120.790 -af-ae-ai 85.300 123.240 -af-ah-bq 61.700 121.140 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ad-af-ae-ai 1.100000 180.000 2.0 -ab-af-ah-bq 1.100000 180.000 2.0 -ae-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.77130 0.07260 -ae 1.86059 0.09880 -af 1.89931 0.09410 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L2.mol2 deleted file mode 100644 index 0b7f9e4..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/L2.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -L2 -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.188 32.965 51.324 aa 1 L2 -0.220663 - 2 C2 23.732 33.294 52.689 ab 1 L2 0.109478 - 3 O1 23.007 32.907 53.767 ad 1 L2 -0.218027 - 4 C3 23.753 33.316 54.827 ae 1 L2 0.331481 - 5 N1 24.872 33.927 54.492 af 1 L2 -0.504900 - 6 C4 24.864 33.926 53.173 ah 1 L2 0.005743 - 7 C5 23.289 32.961 56.204 ai 1 L2 0.104719 - 8 C6 24.205 32.974 57.261 aj 1 L2 -0.187457 - 9 C7 23.822 32.584 58.541 ak 1 L2 -0.133799 - 10 C8 22.515 32.166 58.776 an 1 L2 -0.193917 - 11 C9 21.582 32.141 57.737 ao 1 L2 0.087528 - 12 C10 20.145 31.707 58.019 ap 1 L2 0.030095 - 13 N2 19.873 30.293 57.705 aq 1 L2 0.045719 - 14 N3 19.407 30.030 56.414 av 1 L2 -0.388204 - 15 C11 19.139 28.831 56.006 aw 1 L2 0.212816 - 16 C12 19.368 27.759 56.959 ax 1 L2 -0.097679 - 17 C13 19.846 28.003 58.199 ay 1 L2 -0.192323 - 18 C14 20.142 29.343 58.672 az 1 L2 0.588869 - 19 O2 20.565 29.551 59.812 bb 1 L2 -0.644594 - 20 C15 18.637 28.533 54.646 bc 1 L2 0.117959 - 21 C16 17.847 27.402 54.385 bd 1 L2 -0.265848 - 22 C17 17.403 27.122 53.096 bf 1 L2 0.224746 - 23 F1 16.642 26.030 52.867 bg 1 L2 -0.160163 - 24 C18 17.738 27.973 52.044 bh 1 L2 -0.274895 - 25 C19 18.517 29.101 52.283 bj 1 L2 0.224746 - 26 F2 18.841 29.927 51.262 bk 1 L2 -0.160163 - 27 C20 18.966 29.381 53.574 bl 1 L2 -0.265848 - 28 C21 21.971 32.553 56.454 bm 1 L2 -0.248671 - 29 H1 22.998 31.896 51.212 bn 1 L2 0.097158 - 30 H2 23.877 33.258 50.531 bo 1 L2 0.097158 - 31 H3 22.247 33.482 51.137 bp 1 L2 0.097158 - 32 H4 25.663 34.355 52.584 bq 1 L2 0.151561 - 33 H5 25.227 33.279 57.091 bs 1 L2 0.167265 - 34 H6 24.541 32.601 59.345 bt 1 L2 0.151126 - 35 H7 22.226 31.852 59.769 bu 1 L2 0.146278 - 36 H8 19.886 31.939 59.054 bv 1 L2 0.081825 - 37 H9 19.470 32.336 57.435 bw 1 L2 0.081825 - 38 H10 19.192 26.726 56.689 bx 1 L2 0.120199 - 39 H11 20.026 27.178 58.873 by 1 L2 0.140158 - 40 H12 17.563 26.726 55.178 bz 1 L2 0.185103 - 41 H13 17.398 27.750 51.044 cb 1 L2 0.190405 - 42 H14 19.578 30.257 53.730 ci 1 L2 0.185103 - 43 H15 21.254 32.528 55.647 cj 1 L2 0.180929 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 6 2 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 6 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/leaprc_header deleted file mode 100644 index 351781d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/leaprc_header +++ /dev/null @@ -1,46 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp2" } - { "ad" "O" "sp3" } - { "ae" "C" "sp2" } - { "af" "N" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp3" } - { "aq" "N" "sp3" } - { "av" "N" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "O" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "F" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "F" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/ligand.ac deleted file mode 100644 index c600bc5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/ligand.ac +++ /dev/null @@ -1,91 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C21 N3 O2 F2 -ATOM 1 C1 MOL 1 23.188 32.965 51.324 0.000000 c3 -ATOM 2 C2 MOL 1 23.732 33.294 52.689 0.000000 cc -ATOM 3 O1 MOL 1 23.007 32.907 53.767 0.000000 os -ATOM 4 C3 MOL 1 23.753 33.316 54.827 0.000000 cc -ATOM 5 N1 MOL 1 24.872 33.927 54.492 0.000000 nd -ATOM 6 C4 MOL 1 24.864 33.926 53.173 0.000000 cd -ATOM 7 C5 MOL 1 23.289 32.961 56.204 0.000000 ca -ATOM 8 C6 MOL 1 24.205 32.974 57.261 0.000000 ca -ATOM 9 C7 MOL 1 23.822 32.584 58.541 0.000000 ca -ATOM 10 C8 MOL 1 22.515 32.166 58.776 0.000000 ca -ATOM 11 C9 MOL 1 21.582 32.141 57.737 0.000000 ca -ATOM 12 C10 MOL 1 20.145 31.707 58.019 0.000000 c3 -ATOM 13 N2 MOL 1 19.873 30.293 57.705 0.000000 n -ATOM 14 N3 MOL 1 19.407 30.030 56.414 0.000000 nc -ATOM 15 C11 MOL 1 19.139 28.831 56.006 0.000000 cd -ATOM 16 C12 MOL 1 19.368 27.759 56.959 0.000000 cd -ATOM 17 C13 MOL 1 19.846 28.003 58.199 0.000000 cc -ATOM 18 C14 MOL 1 20.142 29.343 58.672 0.000000 c -ATOM 19 O2 MOL 1 20.565 29.551 59.812 0.000000 o -ATOM 20 C15 MOL 1 18.637 28.533 54.646 0.000000 ca -ATOM 21 C16 MOL 1 17.847 27.402 54.385 0.000000 ca -ATOM 22 C17 MOL 1 17.403 27.122 53.096 0.000000 ca -ATOM 23 F1 MOL 1 16.642 26.030 52.867 0.000000 f -ATOM 24 C18 MOL 1 17.738 27.973 52.044 0.000000 ca -ATOM 25 C19 MOL 1 18.517 29.101 52.283 0.000000 ca -ATOM 26 F2 MOL 1 18.841 29.927 51.262 0.000000 f -ATOM 27 C20 MOL 1 18.966 29.381 53.574 0.000000 ca -ATOM 28 C21 MOL 1 21.971 32.553 56.454 0.000000 ca -ATOM 29 H1 MOL 1 22.998 31.896 51.212 0.000000 hc -ATOM 30 H2 MOL 1 23.877 33.258 50.531 0.000000 hc -ATOM 31 H3 MOL 1 22.247 33.482 51.137 0.000000 hc -ATOM 32 H4 MOL 1 25.663 34.355 52.584 0.000000 h4 -ATOM 33 H5 MOL 1 25.227 33.279 57.091 0.000000 ha -ATOM 34 H6 MOL 1 24.541 32.601 59.345 0.000000 ha -ATOM 35 H7 MOL 1 22.226 31.852 59.769 0.000000 ha -ATOM 36 H8 MOL 1 19.886 31.939 59.054 0.000000 h1 -ATOM 37 H9 MOL 1 19.470 32.336 57.435 0.000000 h1 -ATOM 38 H10 MOL 1 19.192 26.726 56.689 0.000000 ha -ATOM 39 H11 MOL 1 20.026 27.178 58.873 0.000000 ha -ATOM 40 H12 MOL 1 17.563 26.726 55.178 0.000000 ha -ATOM 41 H13 MOL 1 17.398 27.750 51.044 0.000000 ha -ATOM 42 H14 MOL 1 19.578 30.257 53.730 0.000000 ha -ATOM 43 H15 MOL 1 21.254 32.528 55.647 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 29 1 C1 H1 -BOND 3 1 30 1 C1 H2 -BOND 4 1 31 1 C1 H3 -BOND 5 2 3 7 C2 O1 -BOND 6 2 6 8 C2 C4 -BOND 7 3 4 7 O1 C3 -BOND 8 4 5 8 C3 N1 -BOND 9 4 7 1 C3 C5 -BOND 10 5 6 7 N1 C4 -BOND 11 6 32 1 C4 H4 -BOND 12 7 8 7 C5 C6 -BOND 13 7 28 8 C5 C21 -BOND 14 8 9 8 C6 C7 -BOND 15 8 33 1 C6 H5 -BOND 16 9 10 7 C7 C8 -BOND 17 9 34 1 C7 H6 -BOND 18 10 11 8 C8 C9 -BOND 19 10 35 1 C8 H7 -BOND 20 11 12 1 C9 C10 -BOND 21 11 28 7 C9 C21 -BOND 22 12 13 1 C10 N2 -BOND 23 12 36 1 C10 H8 -BOND 24 12 37 1 C10 H9 -BOND 25 13 14 1 N2 N3 -BOND 26 13 18 1 N2 C14 -BOND 27 14 15 2 N3 C11 -BOND 28 15 16 1 C11 C12 -BOND 29 15 20 1 C11 C15 -BOND 30 16 17 2 C12 C13 -BOND 31 16 38 1 C12 H10 -BOND 32 17 18 1 C13 C14 -BOND 33 17 39 1 C13 H11 -BOND 34 18 19 2 C14 O2 -BOND 35 20 21 7 C15 C16 -BOND 36 20 27 8 C15 C20 -BOND 37 21 22 8 C16 C17 -BOND 38 21 40 1 C16 H12 -BOND 39 22 23 1 C17 F1 -BOND 40 22 24 7 C17 C18 -BOND 41 24 25 8 C18 C19 -BOND 42 24 41 1 C18 H13 -BOND 43 25 26 1 C19 F2 -BOND 44 25 27 7 C19 C20 -BOND 45 27 42 1 C20 H14 -BOND 46 28 43 1 C21 H15 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/ligand.stxff deleted file mode 100644 index cfdc1da..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/ligand.stxff +++ /dev/null @@ -1,161 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm cc os harmonic 1.362 367.90 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 cc os harmonic 116.800 84.900 gaff nan nan -angleterm c3 cc cd harmonic 119.450 66.800 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm cc os cc harmonic 106.720 71.500 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cd cc os harmonic 120.300 88.000 gaff nan nan -angleterm nd cc os harmonic 116.740 114.100 gaff nan nan -angleterm ca cc os harmonic 114.750 87.200 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 cc os cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc os cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca cc os cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm os cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm os cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm os cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc os amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc os cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc os amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc cd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm c3 cd cc os amber 1.1 gaff nan nan -improperterm ca nd cc os amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum.frcmod deleted file mode 100644 index 897228b..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of HNZNLHMWBMCDNP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 367.900 1.362 -ab-ah 416.100 1.373 -ad-ae 367.900 1.362 -ae-af 450.700 1.317 -ae-ai 308.200 1.456 -af-ah 369.100 1.369 -ah-bq 403.900 1.082 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 84.900 116.800 -aa-ab-ah 66.800 119.450 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 71.500 106.720 -ab-ah-af 91.100 111.650 -ab-ah-bq 47.800 128.480 -ad-ab-ah 88.000 120.300 -ad-ae-af 114.100 116.740 -ad-ae-ai 87.200 114.750 -ae-af-ah 73.900 105.490 -ae-ai-aj 67.100 120.790 -ae-ai-bm 67.100 120.790 -af-ae-ai 85.300 123.240 -af-ah-bq 61.700 121.140 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ad-af-ae-ai 1.100000 180.000 2.0 -ab-af-ah-bq 1.100000 180.000 2.0 -ae-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.77130 0.07260 -ae 1.86059 0.09880 -af 1.89931 0.09410 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum.mol2 deleted file mode 100644 index e9a9771..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.188 32.965 51.324 aa 1 LIG -0.220663 - 2 C2 23.732 33.294 52.689 ab 1 LIG 0.109478 - 3 O1 23.007 32.907 53.767 ad 1 LIG -0.218027 - 4 C3 23.753 33.316 54.827 ae 1 LIG 0.331481 - 5 N1 24.872 33.927 54.492 af 1 LIG -0.504900 - 6 C4 24.864 33.926 53.173 ah 1 LIG 0.005743 - 7 C5 23.289 32.961 56.204 ai 1 LIG 0.104719 - 8 C6 24.205 32.974 57.261 aj 1 LIG -0.187457 - 9 C7 23.822 32.584 58.541 ak 1 LIG -0.133799 - 10 C8 22.515 32.166 58.776 an 1 LIG -0.193917 - 11 C9 21.582 32.141 57.737 ao 1 LIG 0.087528 - 12 C10 20.145 31.707 58.019 ap 1 LIG 0.030095 - 13 N2 19.873 30.293 57.705 aq 1 LIG 0.045719 - 14 N3 19.407 30.030 56.414 av 1 LIG -0.388204 - 15 C11 19.139 28.831 56.006 aw 1 LIG 0.212816 - 16 C12 19.368 27.759 56.959 ax 1 LIG -0.097679 - 17 C13 19.846 28.003 58.199 ay 1 LIG -0.192323 - 18 C14 20.142 29.343 58.672 az 1 LIG 0.588869 - 19 O2 20.565 29.551 59.812 bb 1 LIG -0.644594 - 20 C15 18.637 28.533 54.646 bc 1 LIG 0.117959 - 21 C16 17.847 27.402 54.385 bd 1 LIG -0.265848 - 22 C17 17.403 27.122 53.096 bf 1 LIG 0.224746 - 23 F1 16.642 26.030 52.867 bg 1 LIG -0.160163 - 24 C18 17.738 27.973 52.044 bh 1 LIG -0.274895 - 25 C19 18.517 29.101 52.283 bj 1 LIG 0.224746 - 26 F2 18.841 29.927 51.262 bk 1 LIG -0.160163 - 27 C20 18.966 29.381 53.574 bl 1 LIG -0.265848 - 28 C21 21.971 32.553 56.454 bm 1 LIG -0.248671 - 29 H1 22.998 31.896 51.212 bn 1 LIG 0.097158 - 30 H2 23.877 33.258 50.531 bo 1 LIG 0.097158 - 31 H3 22.247 33.482 51.137 bp 1 LIG 0.097158 - 32 H4 25.663 34.355 52.584 bq 1 LIG 0.151561 - 33 H5 25.227 33.279 57.091 bs 1 LIG 0.167265 - 34 H6 24.541 32.601 59.345 bt 1 LIG 0.151126 - 35 H7 22.226 31.852 59.769 bu 1 LIG 0.146278 - 36 H8 19.886 31.939 59.054 bv 1 LIG 0.081825 - 37 H9 19.470 32.336 57.435 bw 1 LIG 0.081825 - 38 H10 19.192 26.726 56.689 bx 1 LIG 0.120199 - 39 H11 20.026 27.178 58.873 by 1 LIG 0.140158 - 40 H12 17.563 26.726 55.178 bz 1 LIG 0.185103 - 41 H13 17.398 27.750 51.044 cb 1 LIG 0.190405 - 42 H14 19.578 30.257 53.730 ci 1 LIG 0.185103 - 43 H15 21.254 32.528 55.647 cj 1 LIG 0.180929 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 6 2 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 6 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum_gaff.frcmod deleted file mode 100644 index 897228b..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum_gaff.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of HNZNLHMWBMCDNP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 367.900 1.362 -ab-ah 416.100 1.373 -ad-ae 367.900 1.362 -ae-af 450.700 1.317 -ae-ai 308.200 1.456 -af-ah 369.100 1.369 -ah-bq 403.900 1.082 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 84.900 116.800 -aa-ab-ah 66.800 119.450 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 71.500 106.720 -ab-ah-af 91.100 111.650 -ab-ah-bq 47.800 128.480 -ad-ab-ah 88.000 120.300 -ad-ae-af 114.100 116.740 -ad-ae-ai 87.200 114.750 -ae-af-ah 73.900 105.490 -ae-ai-aj 67.100 120.790 -ae-ai-bm 67.100 120.790 -af-ae-ai 85.300 123.240 -af-ah-bq 61.700 121.140 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ad-af-ae-ai 1.100000 180.000 2.0 -ab-af-ah-bq 1.100000 180.000 2.0 -ae-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.77130 0.07260 -ae 1.86059 0.09880 -af 1.89931 0.09410 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum_stxat.mol2 deleted file mode 100644 index 1933f58..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum_stxat.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.188 32.965 51.324 c3 1 LIG -0.220663 - 2 C2 23.732 33.294 52.689 cc 1 LIG 0.109478 - 3 O1 23.007 32.907 53.767 os 1 LIG -0.218027 - 4 C3 23.753 33.316 54.827 cc 1 LIG 0.331481 - 5 N1 24.872 33.927 54.492 nd 1 LIG -0.504900 - 6 C4 24.864 33.926 53.173 cd 1 LIG 0.005743 - 7 C5 23.289 32.961 56.204 ca 1 LIG 0.104719 - 8 C6 24.205 32.974 57.261 ca 1 LIG -0.187457 - 9 C7 23.822 32.584 58.541 ca 1 LIG -0.133799 - 10 C8 22.515 32.166 58.776 ca 1 LIG -0.193917 - 11 C9 21.582 32.141 57.737 ca 1 LIG 0.087528 - 12 C10 20.145 31.707 58.019 c3 1 LIG 0.030095 - 13 N2 19.873 30.293 57.705 n 1 LIG 0.045719 - 14 N3 19.407 30.030 56.414 nc 1 LIG -0.388204 - 15 C11 19.139 28.831 56.006 cd 1 LIG 0.212816 - 16 C12 19.368 27.759 56.959 cd 1 LIG -0.097679 - 17 C13 19.846 28.003 58.199 cc 1 LIG -0.192323 - 18 C14 20.142 29.343 58.672 c 1 LIG 0.588869 - 19 O2 20.565 29.551 59.812 o 1 LIG -0.644594 - 20 C15 18.637 28.533 54.646 ca 1 LIG 0.117959 - 21 C16 17.847 27.402 54.385 ca 1 LIG -0.265848 - 22 C17 17.403 27.122 53.096 ca 1 LIG 0.224746 - 23 F1 16.642 26.030 52.867 f 1 LIG -0.160163 - 24 C18 17.738 27.973 52.044 ca 1 LIG -0.274895 - 25 C19 18.517 29.101 52.283 ca 1 LIG 0.224746 - 26 F2 18.841 29.927 51.262 f 1 LIG -0.160163 - 27 C20 18.966 29.381 53.574 ca 1 LIG -0.265848 - 28 C21 21.971 32.553 56.454 ca 1 LIG -0.248671 - 29 H1 22.998 31.896 51.212 hc 1 LIG 0.097158 - 30 H2 23.877 33.258 50.531 hc 1 LIG 0.097158 - 31 H3 22.247 33.482 51.137 hc 1 LIG 0.097158 - 32 H4 25.663 34.355 52.584 h4 1 LIG 0.151561 - 33 H5 25.227 33.279 57.091 ha 1 LIG 0.167265 - 34 H6 24.541 32.601 59.345 ha 1 LIG 0.151126 - 35 H7 22.226 31.852 59.769 ha 1 LIG 0.146278 - 36 H8 19.886 31.939 59.054 h1 1 LIG 0.081825 - 37 H9 19.470 32.336 57.435 h1 1 LIG 0.081825 - 38 H10 19.192 26.726 56.689 ha 1 LIG 0.120199 - 39 H11 20.026 27.178 58.873 ha 1 LIG 0.140158 - 40 H12 17.563 26.726 55.178 ha 1 LIG 0.185103 - 41 H13 17.398 27.750 51.044 ha 1 LIG 0.190405 - 42 H14 19.578 30.257 53.730 ha 1 LIG 0.185103 - 43 H15 21.254 32.528 55.647 ha 1 LIG 0.180929 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 6 2 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 6 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum_sybyl.mol2 deleted file mode 100644 index 648904d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402749-500/vacuum_sybyl.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.188 32.965 51.324 C.aa 1 LIG -0.220663 - 2 C2 23.732 33.294 52.689 C.ab 1 LIG 0.109478 - 3 O1 23.007 32.907 53.767 O.ad 1 LIG -0.218027 - 4 C3 23.753 33.316 54.827 C.ae 1 LIG 0.331481 - 5 N1 24.872 33.927 54.492 N.af 1 LIG -0.504900 - 6 C4 24.864 33.926 53.173 C.ah 1 LIG 0.005743 - 7 C5 23.289 32.961 56.204 C.ai 1 LIG 0.104719 - 8 C6 24.205 32.974 57.261 C.aj 1 LIG -0.187457 - 9 C7 23.822 32.584 58.541 C.ak 1 LIG -0.133799 - 10 C8 22.515 32.166 58.776 C.an 1 LIG -0.193917 - 11 C9 21.582 32.141 57.737 C.ao 1 LIG 0.087528 - 12 C10 20.145 31.707 58.019 C.ap 1 LIG 0.030095 - 13 N2 19.873 30.293 57.705 N.aq 1 LIG 0.045719 - 14 N3 19.407 30.030 56.414 N.av 1 LIG -0.388204 - 15 C11 19.139 28.831 56.006 C.aw 1 LIG 0.212816 - 16 C12 19.368 27.759 56.959 C.ax 1 LIG -0.097679 - 17 C13 19.846 28.003 58.199 C.ay 1 LIG -0.192323 - 18 C14 20.142 29.343 58.672 C.az 1 LIG 0.588869 - 19 O2 20.565 29.551 59.812 O.bb 1 LIG -0.644594 - 20 C15 18.637 28.533 54.646 C.bc 1 LIG 0.117959 - 21 C16 17.847 27.402 54.385 C.bd 1 LIG -0.265848 - 22 C17 17.403 27.122 53.096 C.bf 1 LIG 0.224746 - 23 F1 16.642 26.030 52.867 F.bg 1 LIG -0.160163 - 24 C18 17.738 27.973 52.044 C.bh 1 LIG -0.274895 - 25 C19 18.517 29.101 52.283 C.bj 1 LIG 0.224746 - 26 F2 18.841 29.927 51.262 F.bk 1 LIG -0.160163 - 27 C20 18.966 29.381 53.574 C.bl 1 LIG -0.265848 - 28 C21 21.971 32.553 56.454 C.bm 1 LIG -0.248671 - 29 H1 22.998 31.896 51.212 H.bn 1 LIG 0.097158 - 30 H2 23.877 33.258 50.531 H.bo 1 LIG 0.097158 - 31 H3 22.247 33.482 51.137 H.bp 1 LIG 0.097158 - 32 H4 25.663 34.355 52.584 H.bq 1 LIG 0.151561 - 33 H5 25.227 33.279 57.091 H.bs 1 LIG 0.167265 - 34 H6 24.541 32.601 59.345 H.bt 1 LIG 0.151126 - 35 H7 22.226 31.852 59.769 H.bu 1 LIG 0.146278 - 36 H8 19.886 31.939 59.054 H.bv 1 LIG 0.081825 - 37 H9 19.470 32.336 57.435 H.bw 1 LIG 0.081825 - 38 H10 19.192 26.726 56.689 H.bx 1 LIG 0.120199 - 39 H11 20.026 27.178 58.873 H.by 1 LIG 0.140158 - 40 H12 17.563 26.726 55.178 H.bz 1 LIG 0.185103 - 41 H13 17.398 27.750 51.044 H.cb 1 LIG 0.190405 - 42 H14 19.578 30.257 53.730 H.ci 1 LIG 0.185103 - 43 H15 21.254 32.528 55.647 H.cj 1 LIG 0.180929 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 1 - 6 2 6 2 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 6 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L1.frcmod deleted file mode 100644 index bf452c9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L1.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of RBGXXGMNBFTAKL-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 14.007 -af 12.011 -ah 32.060 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 416.100 1.373 -ab-ah 232.000 1.756 -ad-ae 369.100 1.369 -ad-bq 403.900 1.082 -ae-af 450.700 1.317 -af-ah 232.000 1.756 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.800 119.450 -aa-ab-ah 62.700 121.530 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 91.100 111.650 -ab-ad-bq 47.800 128.480 -ab-ah-af 78.000 90.240 -ad-ab-ah 66.900 111.550 -ad-ae-af 73.900 105.490 -ae-ad-bq 61.700 121.140 -ae-af-ah 83.300 114.510 -ae-af-ai 85.300 123.240 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 63.400 120.800 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ab-ae-ad-bq 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.89931 0.09410 -af 1.86059 0.09880 -ah 1.98249 0.28240 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L1.mol2 deleted file mode 100644 index d6a9f0b..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L1.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -L1 -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.742 33.434 50.566 aa 1 L1 -0.210603 - 2 C2 23.942 33.526 52.058 ab 1 L1 0.013532 - 3 C3 25.047 33.926 52.811 ad 1 L1 0.014496 - 4 N1 24.941 33.888 54.125 ae 1 L1 -0.478057 - 5 C4 23.770 33.437 54.509 af 1 L1 0.244485 - 6 S1 22.692 33.094 53.191 ah 1 L1 -0.058454 - 7 C5 23.399 33.126 55.932 ai 1 L1 0.109885 - 8 C6 24.394 33.122 56.919 aj 1 L1 -0.186066 - 9 C7 24.107 32.737 58.227 ak 1 L1 -0.134646 - 10 C8 22.811 32.363 58.572 an 1 L1 -0.193913 - 11 C9 21.795 32.380 57.616 ao 1 L1 0.087458 - 12 C10 20.366 32.025 58.026 ap 1 L1 0.031143 - 13 N2 20.002 30.620 57.768 aq 1 L1 0.044938 - 14 N3 19.447 30.357 56.514 av 1 L1 -0.388278 - 15 C11 19.064 29.173 56.151 aw 1 L1 0.213110 - 16 C12 19.296 28.104 57.113 ax 1 L1 -0.097470 - 17 C13 19.847 28.348 58.326 ay 1 L1 -0.192061 - 18 C14 20.231 29.683 58.755 az 1 L1 0.588945 - 19 O1 20.685 29.906 59.882 bb 1 L1 -0.643300 - 20 C15 18.413 28.910 54.842 bc 1 L1 0.118013 - 21 C16 17.935 29.990 54.075 bd 1 L1 -0.265753 - 22 C17 17.256 29.778 52.878 bf 1 L1 0.224735 - 23 F1 16.795 30.835 52.171 bg 1 L1 -0.160257 - 24 C18 17.040 28.483 52.420 bh 1 L1 -0.274718 - 25 C19 17.512 27.400 53.158 bj 1 L1 0.224735 - 26 F2 17.288 26.140 52.721 bk 1 L1 -0.160257 - 27 C20 18.203 27.610 54.352 bl 1 L1 -0.265753 - 28 C21 22.091 32.766 56.302 bm 1 L1 -0.254775 - 29 H1 23.684 32.396 50.237 bn 1 L1 0.089645 - 30 H2 24.556 33.902 50.012 bo 1 L1 0.089645 - 31 H3 22.817 33.922 50.254 bp 1 L1 0.089645 - 32 H4 25.980 34.260 52.377 bq 1 L1 0.152265 - 33 H5 25.411 33.394 56.678 bs 1 L1 0.164053 - 34 H6 24.892 32.727 58.968 bt 1 L1 0.149198 - 35 H7 22.597 32.057 59.583 bu 1 L1 0.144382 - 36 H8 20.213 32.291 59.074 bv 1 L1 0.080648 - 37 H9 19.678 32.682 57.490 bw 1 L1 0.080648 - 38 H10 19.034 27.080 56.893 bx 1 L1 0.120668 - 39 H11 20.009 27.531 59.014 by 1 L1 0.141237 - 40 H12 18.067 31.010 54.407 bz 1 L1 0.185203 - 41 H13 16.500 28.318 51.500 cb 1 L1 0.190524 - 42 H14 18.554 26.736 54.875 ci 1 L1 0.185203 - 43 H15 21.297 32.766 55.570 cj 1 L1 0.185927 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 3 32 1 - 9 4 5 2 - 10 5 6 1 - 11 5 7 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L2.frcmod deleted file mode 100644 index bf452c9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L2.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of RBGXXGMNBFTAKL-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 14.007 -af 12.011 -ah 32.060 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 416.100 1.373 -ab-ah 232.000 1.756 -ad-ae 369.100 1.369 -ad-bq 403.900 1.082 -ae-af 450.700 1.317 -af-ah 232.000 1.756 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.800 119.450 -aa-ab-ah 62.700 121.530 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 91.100 111.650 -ab-ad-bq 47.800 128.480 -ab-ah-af 78.000 90.240 -ad-ab-ah 66.900 111.550 -ad-ae-af 73.900 105.490 -ae-ad-bq 61.700 121.140 -ae-af-ah 83.300 114.510 -ae-af-ai 85.300 123.240 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 63.400 120.800 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ab-ae-ad-bq 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.89931 0.09410 -af 1.86059 0.09880 -ah 1.98249 0.28240 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L2.mol2 deleted file mode 100644 index 9c3bfda..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/L2.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -L2 -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.742 33.434 50.566 aa 1 L2 -0.210603 - 2 C2 23.942 33.526 52.058 ab 1 L2 0.013532 - 3 C3 25.047 33.926 52.811 ad 1 L2 0.014496 - 4 N1 24.941 33.888 54.125 ae 1 L2 -0.478057 - 5 C4 23.770 33.437 54.509 af 1 L2 0.244485 - 6 S1 22.692 33.094 53.191 ah 1 L2 -0.058454 - 7 C5 23.399 33.126 55.932 ai 1 L2 0.109885 - 8 C6 24.394 33.122 56.919 aj 1 L2 -0.186066 - 9 C7 24.107 32.737 58.227 ak 1 L2 -0.134646 - 10 C8 22.811 32.363 58.572 an 1 L2 -0.193913 - 11 C9 21.795 32.380 57.616 ao 1 L2 0.087458 - 12 C10 20.366 32.025 58.026 ap 1 L2 0.031143 - 13 N2 20.002 30.620 57.768 aq 1 L2 0.044938 - 14 N3 19.447 30.357 56.514 av 1 L2 -0.388278 - 15 C11 19.064 29.173 56.151 aw 1 L2 0.213110 - 16 C12 19.296 28.104 57.113 ax 1 L2 -0.097470 - 17 C13 19.847 28.348 58.326 ay 1 L2 -0.192061 - 18 C14 20.231 29.683 58.755 az 1 L2 0.588945 - 19 O1 20.685 29.906 59.882 bb 1 L2 -0.643300 - 20 C15 18.413 28.910 54.842 bc 1 L2 0.118013 - 21 C16 17.935 29.990 54.075 bd 1 L2 -0.265753 - 22 C17 17.256 29.778 52.878 bf 1 L2 0.224735 - 23 F1 16.795 30.835 52.171 bg 1 L2 -0.160257 - 24 C18 17.040 28.483 52.420 bh 1 L2 -0.274718 - 25 C19 17.512 27.400 53.158 bj 1 L2 0.224735 - 26 F2 17.288 26.140 52.721 bk 1 L2 -0.160257 - 27 C20 18.203 27.610 54.352 bl 1 L2 -0.265753 - 28 C21 22.091 32.766 56.302 bm 1 L2 -0.254775 - 29 H1 23.684 32.396 50.237 bn 1 L2 0.089645 - 30 H2 24.556 33.902 50.012 bo 1 L2 0.089645 - 31 H3 22.817 33.922 50.254 bp 1 L2 0.089645 - 32 H4 25.980 34.260 52.377 bq 1 L2 0.152265 - 33 H5 25.411 33.394 56.678 bs 1 L2 0.164053 - 34 H6 24.892 32.727 58.968 bt 1 L2 0.149198 - 35 H7 22.597 32.057 59.583 bu 1 L2 0.144382 - 36 H8 20.213 32.291 59.074 bv 1 L2 0.080648 - 37 H9 19.678 32.682 57.490 bw 1 L2 0.080648 - 38 H10 19.034 27.080 56.893 bx 1 L2 0.120668 - 39 H11 20.009 27.531 59.014 by 1 L2 0.141237 - 40 H12 18.067 31.010 54.407 bz 1 L2 0.185203 - 41 H13 16.500 28.318 51.500 cb 1 L2 0.190524 - 42 H14 18.554 26.736 54.875 ci 1 L2 0.185203 - 43 H15 21.297 32.766 55.570 cj 1 L2 0.185927 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 3 32 1 - 9 4 5 2 - 10 5 6 1 - 11 5 7 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/leaprc_header deleted file mode 100644 index debffa2..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/leaprc_header +++ /dev/null @@ -1,46 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "N" "sp2" } - { "af" "C" "sp2" } - { "ah" "S" "sp3" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp3" } - { "aq" "N" "sp3" } - { "av" "N" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "O" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "F" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "F" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/ligand.ac deleted file mode 100644 index cfbef9c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/ligand.ac +++ /dev/null @@ -1,91 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C21 N3 O1 F2 S1 -ATOM 1 C1 MOL 1 23.742 33.434 50.566 0.000000 c3 -ATOM 2 C2 MOL 1 23.942 33.526 52.058 0.000000 cc -ATOM 3 C3 MOL 1 25.047 33.926 52.811 0.000000 cd -ATOM 4 N1 MOL 1 24.941 33.888 54.125 0.000000 nd -ATOM 5 C4 MOL 1 23.770 33.437 54.509 0.000000 cc -ATOM 6 S1 MOL 1 22.692 33.094 53.191 0.000000 ss -ATOM 7 C5 MOL 1 23.399 33.126 55.932 0.000000 ca -ATOM 8 C6 MOL 1 24.394 33.122 56.919 0.000000 ca -ATOM 9 C7 MOL 1 24.107 32.737 58.227 0.000000 ca -ATOM 10 C8 MOL 1 22.811 32.363 58.572 0.000000 ca -ATOM 11 C9 MOL 1 21.795 32.380 57.616 0.000000 ca -ATOM 12 C10 MOL 1 20.366 32.025 58.026 0.000000 c3 -ATOM 13 N2 MOL 1 20.002 30.620 57.768 0.000000 n -ATOM 14 N3 MOL 1 19.447 30.357 56.514 0.000000 nc -ATOM 15 C11 MOL 1 19.064 29.173 56.151 0.000000 cd -ATOM 16 C12 MOL 1 19.296 28.104 57.113 0.000000 cd -ATOM 17 C13 MOL 1 19.847 28.348 58.326 0.000000 cc -ATOM 18 C14 MOL 1 20.231 29.683 58.755 0.000000 c -ATOM 19 O1 MOL 1 20.685 29.906 59.882 0.000000 o -ATOM 20 C15 MOL 1 18.413 28.910 54.842 0.000000 ca -ATOM 21 C16 MOL 1 17.935 29.990 54.075 0.000000 ca -ATOM 22 C17 MOL 1 17.256 29.778 52.878 0.000000 ca -ATOM 23 F1 MOL 1 16.795 30.835 52.171 0.000000 f -ATOM 24 C18 MOL 1 17.040 28.483 52.420 0.000000 ca -ATOM 25 C19 MOL 1 17.512 27.400 53.158 0.000000 ca -ATOM 26 F2 MOL 1 17.288 26.140 52.721 0.000000 f -ATOM 27 C20 MOL 1 18.203 27.610 54.352 0.000000 ca -ATOM 28 C21 MOL 1 22.091 32.766 56.302 0.000000 ca -ATOM 29 H1 MOL 1 23.684 32.396 50.237 0.000000 hc -ATOM 30 H2 MOL 1 24.556 33.902 50.012 0.000000 hc -ATOM 31 H3 MOL 1 22.817 33.922 50.254 0.000000 hc -ATOM 32 H4 MOL 1 25.980 34.260 52.377 0.000000 h4 -ATOM 33 H5 MOL 1 25.411 33.394 56.678 0.000000 ha -ATOM 34 H6 MOL 1 24.892 32.727 58.968 0.000000 ha -ATOM 35 H7 MOL 1 22.597 32.057 59.583 0.000000 ha -ATOM 36 H8 MOL 1 20.213 32.291 59.074 0.000000 h1 -ATOM 37 H9 MOL 1 19.678 32.682 57.490 0.000000 h1 -ATOM 38 H10 MOL 1 19.034 27.080 56.893 0.000000 ha -ATOM 39 H11 MOL 1 20.009 27.531 59.014 0.000000 ha -ATOM 40 H12 MOL 1 18.067 31.010 54.407 0.000000 ha -ATOM 41 H13 MOL 1 16.500 28.318 51.500 0.000000 ha -ATOM 42 H14 MOL 1 18.554 26.736 54.875 0.000000 ha -ATOM 43 H15 MOL 1 21.297 32.766 55.570 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 29 1 C1 H1 -BOND 3 1 30 1 C1 H2 -BOND 4 1 31 1 C1 H3 -BOND 5 2 3 8 C2 C3 -BOND 6 2 6 7 C2 S1 -BOND 7 3 4 7 C3 N1 -BOND 8 3 32 1 C3 H4 -BOND 9 4 5 8 N1 C4 -BOND 10 5 6 7 C4 S1 -BOND 11 5 7 1 C4 C5 -BOND 12 7 8 7 C5 C6 -BOND 13 7 28 8 C5 C21 -BOND 14 8 9 8 C6 C7 -BOND 15 8 33 1 C6 H5 -BOND 16 9 10 7 C7 C8 -BOND 17 9 34 1 C7 H6 -BOND 18 10 11 8 C8 C9 -BOND 19 10 35 1 C8 H7 -BOND 20 11 12 1 C9 C10 -BOND 21 11 28 7 C9 C21 -BOND 22 12 13 1 C10 N2 -BOND 23 12 36 1 C10 H8 -BOND 24 12 37 1 C10 H9 -BOND 25 13 14 1 N2 N3 -BOND 26 13 18 1 N2 C14 -BOND 27 14 15 2 N3 C11 -BOND 28 15 16 1 C11 C12 -BOND 29 15 20 1 C11 C15 -BOND 30 16 17 2 C12 C13 -BOND 31 16 38 1 C12 H10 -BOND 32 17 18 1 C13 C14 -BOND 33 17 39 1 C13 H11 -BOND 34 18 19 2 C14 O1 -BOND 35 20 21 7 C15 C16 -BOND 36 20 27 8 C15 C20 -BOND 37 21 22 8 C16 C17 -BOND 38 21 40 1 C16 H12 -BOND 39 22 23 1 C17 F1 -BOND 40 22 24 7 C17 C18 -BOND 41 24 25 8 C18 C19 -BOND 42 24 41 1 C18 H13 -BOND 43 25 26 1 C19 F2 -BOND 44 25 27 7 C19 C20 -BOND 45 27 42 1 C20 H14 -BOND 46 28 43 1 C21 H15 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/ligand.stxff deleted file mode 100644 index 74adda2..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/ligand.stxff +++ /dev/null @@ -1,161 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype ss LJ12_6 32.060 3.5324 0.2824 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc ss harmonic 1.756 232.00 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 cc cd harmonic 119.450 66.800 gaff nan nan -angleterm c3 cc ss harmonic 121.530 62.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc ss cc harmonic 90.240 78.000 gaff nan nan -angleterm cd cc ss harmonic 111.550 66.900 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm nd cc ss harmonic 114.510 83.300 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc ss harmonic 120.800 63.400 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc ss cc amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cd cc ss cc amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm ss cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc ss cc amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ss cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ss cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc ss amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc ss cc amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc cd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ss amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm c3 cd cc ss amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm ca nd cc ss amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum.frcmod deleted file mode 100644 index bf452c9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of RBGXXGMNBFTAKL-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 14.007 -af 12.011 -ah 32.060 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 416.100 1.373 -ab-ah 232.000 1.756 -ad-ae 369.100 1.369 -ad-bq 403.900 1.082 -ae-af 450.700 1.317 -af-ah 232.000 1.756 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.800 119.450 -aa-ab-ah 62.700 121.530 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 91.100 111.650 -ab-ad-bq 47.800 128.480 -ab-ah-af 78.000 90.240 -ad-ab-ah 66.900 111.550 -ad-ae-af 73.900 105.490 -ae-ad-bq 61.700 121.140 -ae-af-ah 83.300 114.510 -ae-af-ai 85.300 123.240 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 63.400 120.800 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ab-ae-ad-bq 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.89931 0.09410 -af 1.86059 0.09880 -ah 1.98249 0.28240 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum.mol2 deleted file mode 100644 index 1573cf5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.742 33.434 50.566 aa 1 LIG -0.210603 - 2 C2 23.942 33.526 52.058 ab 1 LIG 0.013532 - 3 C3 25.047 33.926 52.811 ad 1 LIG 0.014496 - 4 N1 24.941 33.888 54.125 ae 1 LIG -0.478057 - 5 C4 23.770 33.437 54.509 af 1 LIG 0.244485 - 6 S1 22.692 33.094 53.191 ah 1 LIG -0.058454 - 7 C5 23.399 33.126 55.932 ai 1 LIG 0.109885 - 8 C6 24.394 33.122 56.919 aj 1 LIG -0.186066 - 9 C7 24.107 32.737 58.227 ak 1 LIG -0.134646 - 10 C8 22.811 32.363 58.572 an 1 LIG -0.193913 - 11 C9 21.795 32.380 57.616 ao 1 LIG 0.087458 - 12 C10 20.366 32.025 58.026 ap 1 LIG 0.031143 - 13 N2 20.002 30.620 57.768 aq 1 LIG 0.044938 - 14 N3 19.447 30.357 56.514 av 1 LIG -0.388278 - 15 C11 19.064 29.173 56.151 aw 1 LIG 0.213110 - 16 C12 19.296 28.104 57.113 ax 1 LIG -0.097470 - 17 C13 19.847 28.348 58.326 ay 1 LIG -0.192061 - 18 C14 20.231 29.683 58.755 az 1 LIG 0.588945 - 19 O1 20.685 29.906 59.882 bb 1 LIG -0.643300 - 20 C15 18.413 28.910 54.842 bc 1 LIG 0.118013 - 21 C16 17.935 29.990 54.075 bd 1 LIG -0.265753 - 22 C17 17.256 29.778 52.878 bf 1 LIG 0.224735 - 23 F1 16.795 30.835 52.171 bg 1 LIG -0.160257 - 24 C18 17.040 28.483 52.420 bh 1 LIG -0.274718 - 25 C19 17.512 27.400 53.158 bj 1 LIG 0.224735 - 26 F2 17.288 26.140 52.721 bk 1 LIG -0.160257 - 27 C20 18.203 27.610 54.352 bl 1 LIG -0.265753 - 28 C21 22.091 32.766 56.302 bm 1 LIG -0.254775 - 29 H1 23.684 32.396 50.237 bn 1 LIG 0.089645 - 30 H2 24.556 33.902 50.012 bo 1 LIG 0.089645 - 31 H3 22.817 33.922 50.254 bp 1 LIG 0.089645 - 32 H4 25.980 34.260 52.377 bq 1 LIG 0.152265 - 33 H5 25.411 33.394 56.678 bs 1 LIG 0.164053 - 34 H6 24.892 32.727 58.968 bt 1 LIG 0.149198 - 35 H7 22.597 32.057 59.583 bu 1 LIG 0.144382 - 36 H8 20.213 32.291 59.074 bv 1 LIG 0.080648 - 37 H9 19.678 32.682 57.490 bw 1 LIG 0.080648 - 38 H10 19.034 27.080 56.893 bx 1 LIG 0.120668 - 39 H11 20.009 27.531 59.014 by 1 LIG 0.141237 - 40 H12 18.067 31.010 54.407 bz 1 LIG 0.185203 - 41 H13 16.500 28.318 51.500 cb 1 LIG 0.190524 - 42 H14 18.554 26.736 54.875 ci 1 LIG 0.185203 - 43 H15 21.297 32.766 55.570 cj 1 LIG 0.185927 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 3 32 1 - 9 4 5 2 - 10 5 6 1 - 11 5 7 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum_gaff.frcmod deleted file mode 100644 index bf452c9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum_gaff.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of RBGXXGMNBFTAKL-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 14.007 -af 12.011 -ah 32.060 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 416.100 1.373 -ab-ah 232.000 1.756 -ad-ae 369.100 1.369 -ad-bq 403.900 1.082 -ae-af 450.700 1.317 -af-ah 232.000 1.756 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.800 119.450 -aa-ab-ah 62.700 121.530 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 91.100 111.650 -ab-ad-bq 47.800 128.480 -ab-ah-af 78.000 90.240 -ad-ab-ah 66.900 111.550 -ad-ae-af 73.900 105.490 -ae-ad-bq 61.700 121.140 -ae-af-ah 83.300 114.510 -ae-af-ai 85.300 123.240 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 63.400 120.800 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ab-ae-ad-bq 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.89931 0.09410 -af 1.86059 0.09880 -ah 1.98249 0.28240 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum_stxat.mol2 deleted file mode 100644 index 97f7710..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum_stxat.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.742 33.434 50.566 c3 1 LIG -0.210603 - 2 C2 23.942 33.526 52.058 cc 1 LIG 0.013532 - 3 C3 25.047 33.926 52.811 cd 1 LIG 0.014496 - 4 N1 24.941 33.888 54.125 nd 1 LIG -0.478057 - 5 C4 23.770 33.437 54.509 cc 1 LIG 0.244485 - 6 S1 22.692 33.094 53.191 ss 1 LIG -0.058454 - 7 C5 23.399 33.126 55.932 ca 1 LIG 0.109885 - 8 C6 24.394 33.122 56.919 ca 1 LIG -0.186066 - 9 C7 24.107 32.737 58.227 ca 1 LIG -0.134646 - 10 C8 22.811 32.363 58.572 ca 1 LIG -0.193913 - 11 C9 21.795 32.380 57.616 ca 1 LIG 0.087458 - 12 C10 20.366 32.025 58.026 c3 1 LIG 0.031143 - 13 N2 20.002 30.620 57.768 n 1 LIG 0.044938 - 14 N3 19.447 30.357 56.514 nc 1 LIG -0.388278 - 15 C11 19.064 29.173 56.151 cd 1 LIG 0.213110 - 16 C12 19.296 28.104 57.113 cd 1 LIG -0.097470 - 17 C13 19.847 28.348 58.326 cc 1 LIG -0.192061 - 18 C14 20.231 29.683 58.755 c 1 LIG 0.588945 - 19 O1 20.685 29.906 59.882 o 1 LIG -0.643300 - 20 C15 18.413 28.910 54.842 ca 1 LIG 0.118013 - 21 C16 17.935 29.990 54.075 ca 1 LIG -0.265753 - 22 C17 17.256 29.778 52.878 ca 1 LIG 0.224735 - 23 F1 16.795 30.835 52.171 f 1 LIG -0.160257 - 24 C18 17.040 28.483 52.420 ca 1 LIG -0.274718 - 25 C19 17.512 27.400 53.158 ca 1 LIG 0.224735 - 26 F2 17.288 26.140 52.721 f 1 LIG -0.160257 - 27 C20 18.203 27.610 54.352 ca 1 LIG -0.265753 - 28 C21 22.091 32.766 56.302 ca 1 LIG -0.254775 - 29 H1 23.684 32.396 50.237 hc 1 LIG 0.089645 - 30 H2 24.556 33.902 50.012 hc 1 LIG 0.089645 - 31 H3 22.817 33.922 50.254 hc 1 LIG 0.089645 - 32 H4 25.980 34.260 52.377 h4 1 LIG 0.152265 - 33 H5 25.411 33.394 56.678 ha 1 LIG 0.164053 - 34 H6 24.892 32.727 58.968 ha 1 LIG 0.149198 - 35 H7 22.597 32.057 59.583 ha 1 LIG 0.144382 - 36 H8 20.213 32.291 59.074 h1 1 LIG 0.080648 - 37 H9 19.678 32.682 57.490 h1 1 LIG 0.080648 - 38 H10 19.034 27.080 56.893 ha 1 LIG 0.120668 - 39 H11 20.009 27.531 59.014 ha 1 LIG 0.141237 - 40 H12 18.067 31.010 54.407 ha 1 LIG 0.185203 - 41 H13 16.500 28.318 51.500 ha 1 LIG 0.190524 - 42 H14 18.554 26.736 54.875 ha 1 LIG 0.185203 - 43 H15 21.297 32.766 55.570 ha 1 LIG 0.185927 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 3 32 1 - 9 4 5 2 - 10 5 6 1 - 11 5 7 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum_sybyl.mol2 deleted file mode 100644 index 728e009..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402750-400/vacuum_sybyl.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 23.742 33.434 50.566 C.aa 1 LIG -0.210603 - 2 C2 23.942 33.526 52.058 C.ab 1 LIG 0.013532 - 3 C3 25.047 33.926 52.811 C.ad 1 LIG 0.014496 - 4 N1 24.941 33.888 54.125 N.ae 1 LIG -0.478057 - 5 C4 23.770 33.437 54.509 C.af 1 LIG 0.244485 - 6 S1 22.692 33.094 53.191 S.ah 1 LIG -0.058454 - 7 C5 23.399 33.126 55.932 C.ai 1 LIG 0.109885 - 8 C6 24.394 33.122 56.919 C.aj 1 LIG -0.186066 - 9 C7 24.107 32.737 58.227 C.ak 1 LIG -0.134646 - 10 C8 22.811 32.363 58.572 C.an 1 LIG -0.193913 - 11 C9 21.795 32.380 57.616 C.ao 1 LIG 0.087458 - 12 C10 20.366 32.025 58.026 C.ap 1 LIG 0.031143 - 13 N2 20.002 30.620 57.768 N.aq 1 LIG 0.044938 - 14 N3 19.447 30.357 56.514 N.av 1 LIG -0.388278 - 15 C11 19.064 29.173 56.151 C.aw 1 LIG 0.213110 - 16 C12 19.296 28.104 57.113 C.ax 1 LIG -0.097470 - 17 C13 19.847 28.348 58.326 C.ay 1 LIG -0.192061 - 18 C14 20.231 29.683 58.755 C.az 1 LIG 0.588945 - 19 O1 20.685 29.906 59.882 O.bb 1 LIG -0.643300 - 20 C15 18.413 28.910 54.842 C.bc 1 LIG 0.118013 - 21 C16 17.935 29.990 54.075 C.bd 1 LIG -0.265753 - 22 C17 17.256 29.778 52.878 C.bf 1 LIG 0.224735 - 23 F1 16.795 30.835 52.171 F.bg 1 LIG -0.160257 - 24 C18 17.040 28.483 52.420 C.bh 1 LIG -0.274718 - 25 C19 17.512 27.400 53.158 C.bj 1 LIG 0.224735 - 26 F2 17.288 26.140 52.721 F.bk 1 LIG -0.160257 - 27 C20 18.203 27.610 54.352 C.bl 1 LIG -0.265753 - 28 C21 22.091 32.766 56.302 C.bm 1 LIG -0.254775 - 29 H1 23.684 32.396 50.237 H.bn 1 LIG 0.089645 - 30 H2 24.556 33.902 50.012 H.bo 1 LIG 0.089645 - 31 H3 22.817 33.922 50.254 H.bp 1 LIG 0.089645 - 32 H4 25.980 34.260 52.377 H.bq 1 LIG 0.152265 - 33 H5 25.411 33.394 56.678 H.bs 1 LIG 0.164053 - 34 H6 24.892 32.727 58.968 H.bt 1 LIG 0.149198 - 35 H7 22.597 32.057 59.583 H.bu 1 LIG 0.144382 - 36 H8 20.213 32.291 59.074 H.bv 1 LIG 0.080648 - 37 H9 19.678 32.682 57.490 H.bw 1 LIG 0.080648 - 38 H10 19.034 27.080 56.893 H.bx 1 LIG 0.120668 - 39 H11 20.009 27.531 59.014 H.by 1 LIG 0.141237 - 40 H12 18.067 31.010 54.407 H.bz 1 LIG 0.185203 - 41 H13 16.500 28.318 51.500 H.cb 1 LIG 0.190524 - 42 H14 18.554 26.736 54.875 H.ci 1 LIG 0.185203 - 43 H15 21.297 32.766 55.570 H.cj 1 LIG 0.185927 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 3 32 1 - 9 4 5 2 - 10 5 6 1 - 11 5 7 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L2.frcmod deleted file mode 100644 index 6a2729d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L2.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of TYQGWYQOYDYYSB-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 32.060 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 416.100 1.373 -ab-ah 369.100 1.369 -ad-ae 232.000 1.756 -ad-bq 403.900 1.082 -ae-af 232.000 1.756 -af-ah 450.700 1.317 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.800 119.450 -aa-ab-ah 83.200 120.950 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 66.900 111.550 -ab-ad-bq 47.800 128.480 -ab-ah-af 73.900 105.490 -ad-ab-ah 91.100 111.650 -ad-ae-af 78.000 90.240 -ae-ad-bq 42.500 119.970 -ae-af-ah 83.300 114.510 -ae-af-ai 63.400 120.800 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 85.300 123.240 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bq 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ab-ae-ad-bq 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.98249 0.28240 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L2.mol2 deleted file mode 100644 index 5441058..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/L2.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -L2 -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.455 34.063 51.868 aa 1 L2 -0.216410 - 2 C2 24.246 33.566 52.608 ab 1 L2 0.191193 - 3 C3 23.047 33.122 52.069 ad 1 L2 -0.159729 - 4 S1 21.955 32.727 53.352 ae 1 L2 -0.069460 - 5 C4 23.199 33.166 54.489 af 1 L2 0.249103 - 6 N1 24.315 33.573 53.928 ah 1 L2 -0.481401 - 7 C5 23.011 32.987 55.967 ai 1 L2 0.110302 - 8 C6 24.090 33.125 56.852 aj 1 L2 -0.190344 - 9 C7 23.948 32.803 58.202 ak 1 L2 -0.134795 - 10 C8 22.722 32.350 58.688 an 1 L2 -0.192902 - 11 C9 21.622 32.254 57.833 ao 1 L2 0.089143 - 12 C10 20.265 31.786 58.346 ap 1 L2 0.029317 - 13 N2 19.938 30.403 57.952 aq 1 L2 0.045637 - 14 N3 19.424 30.233 56.666 av 1 L2 -0.389094 - 15 C11 19.083 29.074 56.195 aw 1 L2 0.212602 - 16 C12 19.323 27.934 57.067 ax 1 L2 -0.097933 - 17 C13 19.851 28.086 58.302 ay 1 L2 -0.191551 - 18 C14 20.198 29.388 58.843 az 1 L2 0.588462 - 19 O1 20.647 29.527 59.980 bb 1 L2 -0.639562 - 20 C15 18.471 28.905 54.852 bc 1 L2 0.118065 - 21 C16 18.241 27.641 54.281 bd 1 L2 -0.265910 - 22 C17 17.594 27.518 53.051 bf 1 L2 0.224521 - 23 F1 17.360 26.292 52.533 bg 1 L2 -0.160664 - 24 C18 17.181 28.654 52.360 bh 1 L2 -0.275003 - 25 C19 17.407 29.916 52.902 bj 1 L2 0.224521 - 26 F2 16.999 31.023 52.241 bk 1 L2 -0.160664 - 27 C20 18.049 30.041 54.133 bl 1 L2 -0.265910 - 28 C21 21.771 32.591 56.485 bm 1 L2 -0.245420 - 29 H1 25.602 35.123 52.068 bn 1 L2 0.089431 - 30 H2 25.350 33.957 50.790 bo 1 L2 0.089431 - 31 H3 26.361 33.526 52.150 bp 1 L2 0.089431 - 32 H4 22.755 33.041 51.033 bq 1 L2 0.158052 - 33 H5 25.061 33.434 56.492 bs 1 L2 0.152335 - 34 H6 24.802 32.879 58.864 bt 1 L2 0.148411 - 35 H7 22.630 32.062 59.724 bu 1 L2 0.146435 - 36 H8 20.206 31.934 59.428 bv 1 L2 0.082524 - 37 H9 19.497 32.453 57.949 bw 1 L2 0.082524 - 38 H10 19.088 26.924 56.764 bx 1 L2 0.120088 - 39 H11 20.025 27.218 58.921 by 1 L2 0.141382 - 40 H12 18.542 26.727 54.767 bz 1 L2 0.185004 - 41 H13 16.680 28.553 51.410 cb 1 L2 0.190093 - 42 H14 18.192 31.035 54.528 ci 1 L2 0.185004 - 43 H15 20.915 32.486 55.836 cj 1 L2 0.193740 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 3 32 1 - 9 4 5 1 - 10 5 6 2 - 11 5 7 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/leaprc_header deleted file mode 100644 index 518e5af..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/leaprc_header +++ /dev/null @@ -1,46 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "S" "sp3" } - { "af" "C" "sp2" } - { "ah" "N" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp3" } - { "aq" "N" "sp3" } - { "av" "N" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "O" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "F" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "F" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/ligand.ac deleted file mode 100644 index d091101..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/ligand.ac +++ /dev/null @@ -1,91 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C21 N3 O1 F2 S1 -ATOM 1 C1 MOL 1 25.455 34.063 51.868 0.000000 c3 -ATOM 2 C2 MOL 1 24.246 33.566 52.608 0.000000 cc -ATOM 3 C3 MOL 1 23.047 33.122 52.069 0.000000 cd -ATOM 4 S1 MOL 1 21.955 32.727 53.352 0.000000 ss -ATOM 5 C4 MOL 1 23.199 33.166 54.489 0.000000 cd -ATOM 6 N1 MOL 1 24.315 33.573 53.928 0.000000 nc -ATOM 7 C5 MOL 1 23.011 32.987 55.967 0.000000 ca -ATOM 8 C6 MOL 1 24.090 33.125 56.852 0.000000 ca -ATOM 9 C7 MOL 1 23.948 32.803 58.202 0.000000 ca -ATOM 10 C8 MOL 1 22.722 32.350 58.688 0.000000 ca -ATOM 11 C9 MOL 1 21.622 32.254 57.833 0.000000 ca -ATOM 12 C10 MOL 1 20.265 31.786 58.346 0.000000 c3 -ATOM 13 N2 MOL 1 19.938 30.403 57.952 0.000000 n -ATOM 14 N3 MOL 1 19.424 30.233 56.666 0.000000 nc -ATOM 15 C11 MOL 1 19.083 29.074 56.195 0.000000 cd -ATOM 16 C12 MOL 1 19.323 27.934 57.067 0.000000 cd -ATOM 17 C13 MOL 1 19.851 28.086 58.302 0.000000 cc -ATOM 18 C14 MOL 1 20.198 29.388 58.843 0.000000 c -ATOM 19 O1 MOL 1 20.647 29.527 59.980 0.000000 o -ATOM 20 C15 MOL 1 18.471 28.905 54.852 0.000000 ca -ATOM 21 C16 MOL 1 18.241 27.641 54.281 0.000000 ca -ATOM 22 C17 MOL 1 17.594 27.518 53.051 0.000000 ca -ATOM 23 F1 MOL 1 17.360 26.292 52.533 0.000000 f -ATOM 24 C18 MOL 1 17.181 28.654 52.360 0.000000 ca -ATOM 25 C19 MOL 1 17.407 29.916 52.902 0.000000 ca -ATOM 26 F2 MOL 1 16.999 31.023 52.241 0.000000 f -ATOM 27 C20 MOL 1 18.049 30.041 54.133 0.000000 ca -ATOM 28 C21 MOL 1 21.771 32.591 56.485 0.000000 ca -ATOM 29 H1 MOL 1 25.602 35.123 52.068 0.000000 hc -ATOM 30 H2 MOL 1 25.350 33.957 50.790 0.000000 hc -ATOM 31 H3 MOL 1 26.361 33.526 52.150 0.000000 hc -ATOM 32 H4 MOL 1 22.755 33.041 51.033 0.000000 h4 -ATOM 33 H5 MOL 1 25.061 33.434 56.492 0.000000 ha -ATOM 34 H6 MOL 1 24.802 32.879 58.864 0.000000 ha -ATOM 35 H7 MOL 1 22.630 32.062 59.724 0.000000 ha -ATOM 36 H8 MOL 1 20.206 31.934 59.428 0.000000 h1 -ATOM 37 H9 MOL 1 19.497 32.453 57.949 0.000000 h1 -ATOM 38 H10 MOL 1 19.088 26.924 56.764 0.000000 ha -ATOM 39 H11 MOL 1 20.025 27.218 58.921 0.000000 ha -ATOM 40 H12 MOL 1 18.542 26.727 54.767 0.000000 ha -ATOM 41 H13 MOL 1 16.680 28.553 51.410 0.000000 ha -ATOM 42 H14 MOL 1 18.192 31.035 54.528 0.000000 ha -ATOM 43 H15 MOL 1 20.915 32.486 55.836 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 29 1 C1 H1 -BOND 3 1 30 1 C1 H2 -BOND 4 1 31 1 C1 H3 -BOND 5 2 3 8 C2 C3 -BOND 6 2 6 7 C2 N1 -BOND 7 3 4 7 C3 S1 -BOND 8 3 32 1 C3 H4 -BOND 9 4 5 7 S1 C4 -BOND 10 5 6 8 C4 N1 -BOND 11 5 7 1 C4 C5 -BOND 12 7 8 7 C5 C6 -BOND 13 7 28 8 C5 C21 -BOND 14 8 9 8 C6 C7 -BOND 15 8 33 1 C6 H5 -BOND 16 9 10 7 C7 C8 -BOND 17 9 34 1 C7 H6 -BOND 18 10 11 8 C8 C9 -BOND 19 10 35 1 C8 H7 -BOND 20 11 12 1 C9 C10 -BOND 21 11 28 7 C9 C21 -BOND 22 12 13 1 C10 N2 -BOND 23 12 36 1 C10 H8 -BOND 24 12 37 1 C10 H9 -BOND 25 13 14 1 N2 N3 -BOND 26 13 18 1 N2 C14 -BOND 27 14 15 2 N3 C11 -BOND 28 15 16 1 C11 C12 -BOND 29 15 20 1 C11 C15 -BOND 30 16 17 2 C12 C13 -BOND 31 16 38 1 C12 H10 -BOND 32 17 18 1 C13 C14 -BOND 33 17 39 1 C13 H11 -BOND 34 18 19 2 C14 O1 -BOND 35 20 21 7 C15 C16 -BOND 36 20 27 8 C15 C20 -BOND 37 21 22 8 C16 C17 -BOND 38 21 40 1 C16 H12 -BOND 39 22 23 1 C17 F1 -BOND 40 22 24 7 C17 C18 -BOND 41 24 25 8 C18 C19 -BOND 42 24 41 1 C18 H13 -BOND 43 25 26 1 C19 F2 -BOND 44 25 27 7 C19 C20 -BOND 45 27 42 1 C20 H14 -BOND 46 28 43 1 C21 H15 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/ligand.stxff deleted file mode 100644 index 3e90a16..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/ligand.stxff +++ /dev/null @@ -1,152 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ss LJ12_6 32.060 3.5324 0.2824 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc nc harmonic 1.369 369.10 gaff nan nan -bondterm cd ss harmonic 1.756 232.00 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 cc cd harmonic 119.450 66.800 gaff nan nan -angleterm c3 cc nc harmonic 120.950 83.200 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm cc cd ss harmonic 111.550 66.900 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc nc cd harmonic 105.490 73.900 gaff nan nan -angleterm cd cc nc harmonic 111.650 91.100 gaff nan nan -angleterm cd ss cd harmonic 90.240 78.000 gaff nan nan -angleterm h4 cd ss harmonic 119.970 42.500 gaff nan nan -angleterm nc cd ss harmonic 114.510 83.300 gaff nan nan -angleterm ca cd ss harmonic 120.800 63.400 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 cc cd ss amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc cd ss cd amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nc cd ss cd amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd ss cd amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm ss cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd ss amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd ss amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc cd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nc amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd ss cd amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm c3 cd cc nc amber 1.1 gaff nan nan -improperterm cc h4 cd ss amber 1.1 gaff nan nan -improperterm ca nc cd ss amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum.frcmod deleted file mode 100644 index 6a2729d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of TYQGWYQOYDYYSB-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 32.060 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 416.100 1.373 -ab-ah 369.100 1.369 -ad-ae 232.000 1.756 -ad-bq 403.900 1.082 -ae-af 232.000 1.756 -af-ah 450.700 1.317 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.800 119.450 -aa-ab-ah 83.200 120.950 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 66.900 111.550 -ab-ad-bq 47.800 128.480 -ab-ah-af 73.900 105.490 -ad-ab-ah 91.100 111.650 -ad-ae-af 78.000 90.240 -ae-ad-bq 42.500 119.970 -ae-af-ah 83.300 114.510 -ae-af-ai 63.400 120.800 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 85.300 123.240 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bq 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ab-ae-ad-bq 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.98249 0.28240 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum.mol2 deleted file mode 100644 index 871f229..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.455 34.063 51.868 aa 1 LIG -0.216410 - 2 C2 24.246 33.566 52.608 ab 1 LIG 0.191193 - 3 C3 23.047 33.122 52.069 ad 1 LIG -0.159729 - 4 S1 21.955 32.727 53.352 ae 1 LIG -0.069460 - 5 C4 23.199 33.166 54.489 af 1 LIG 0.249103 - 6 N1 24.315 33.573 53.928 ah 1 LIG -0.481401 - 7 C5 23.011 32.987 55.967 ai 1 LIG 0.110302 - 8 C6 24.090 33.125 56.852 aj 1 LIG -0.190344 - 9 C7 23.948 32.803 58.202 ak 1 LIG -0.134795 - 10 C8 22.722 32.350 58.688 an 1 LIG -0.192902 - 11 C9 21.622 32.254 57.833 ao 1 LIG 0.089143 - 12 C10 20.265 31.786 58.346 ap 1 LIG 0.029317 - 13 N2 19.938 30.403 57.952 aq 1 LIG 0.045637 - 14 N3 19.424 30.233 56.666 av 1 LIG -0.389094 - 15 C11 19.083 29.074 56.195 aw 1 LIG 0.212602 - 16 C12 19.323 27.934 57.067 ax 1 LIG -0.097933 - 17 C13 19.851 28.086 58.302 ay 1 LIG -0.191551 - 18 C14 20.198 29.388 58.843 az 1 LIG 0.588462 - 19 O1 20.647 29.527 59.980 bb 1 LIG -0.639562 - 20 C15 18.471 28.905 54.852 bc 1 LIG 0.118065 - 21 C16 18.241 27.641 54.281 bd 1 LIG -0.265910 - 22 C17 17.594 27.518 53.051 bf 1 LIG 0.224521 - 23 F1 17.360 26.292 52.533 bg 1 LIG -0.160664 - 24 C18 17.181 28.654 52.360 bh 1 LIG -0.275003 - 25 C19 17.407 29.916 52.902 bj 1 LIG 0.224521 - 26 F2 16.999 31.023 52.241 bk 1 LIG -0.160664 - 27 C20 18.049 30.041 54.133 bl 1 LIG -0.265910 - 28 C21 21.771 32.591 56.485 bm 1 LIG -0.245420 - 29 H1 25.602 35.123 52.068 bn 1 LIG 0.089431 - 30 H2 25.350 33.957 50.790 bo 1 LIG 0.089431 - 31 H3 26.361 33.526 52.150 bp 1 LIG 0.089431 - 32 H4 22.755 33.041 51.033 bq 1 LIG 0.158052 - 33 H5 25.061 33.434 56.492 bs 1 LIG 0.152335 - 34 H6 24.802 32.879 58.864 bt 1 LIG 0.148411 - 35 H7 22.630 32.062 59.724 bu 1 LIG 0.146435 - 36 H8 20.206 31.934 59.428 bv 1 LIG 0.082524 - 37 H9 19.497 32.453 57.949 bw 1 LIG 0.082524 - 38 H10 19.088 26.924 56.764 bx 1 LIG 0.120088 - 39 H11 20.025 27.218 58.921 by 1 LIG 0.141382 - 40 H12 18.542 26.727 54.767 bz 1 LIG 0.185004 - 41 H13 16.680 28.553 51.410 cb 1 LIG 0.190093 - 42 H14 18.192 31.035 54.528 ci 1 LIG 0.185004 - 43 H15 20.915 32.486 55.836 cj 1 LIG 0.193740 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 3 32 1 - 9 4 5 1 - 10 5 6 2 - 11 5 7 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum_gaff.frcmod deleted file mode 100644 index 6a2729d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum_gaff.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of TYQGWYQOYDYYSB-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 32.060 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 416.100 1.373 -ab-ah 369.100 1.369 -ad-ae 232.000 1.756 -ad-bq 403.900 1.082 -ae-af 232.000 1.756 -af-ah 450.700 1.317 -af-ai 308.200 1.456 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.800 119.450 -aa-ab-ah 83.200 120.950 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 66.900 111.550 -ab-ad-bq 47.800 128.480 -ab-ah-af 73.900 105.490 -ad-ab-ah 91.100 111.650 -ad-ae-af 78.000 90.240 -ae-ad-bq 42.500 119.970 -ae-af-ah 83.300 114.510 -ae-af-ai 63.400 120.800 -af-ai-aj 67.100 120.790 -af-ai-bm 67.100 120.790 -ah-af-ai 85.300 123.240 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ai 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bq 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ab-ae-ad-bq 1.100000 180.000 2.0 -ae-ah-af-ai 1.100000 180.000 2.0 -af-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.98249 0.28240 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum_stxat.mol2 deleted file mode 100644 index 3f8e817..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum_stxat.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.455 34.063 51.868 c3 1 LIG -0.216410 - 2 C2 24.246 33.566 52.608 cc 1 LIG 0.191193 - 3 C3 23.047 33.122 52.069 cd 1 LIG -0.159729 - 4 S1 21.955 32.727 53.352 ss 1 LIG -0.069460 - 5 C4 23.199 33.166 54.489 cd 1 LIG 0.249103 - 6 N1 24.315 33.573 53.928 nc 1 LIG -0.481401 - 7 C5 23.011 32.987 55.967 ca 1 LIG 0.110302 - 8 C6 24.090 33.125 56.852 ca 1 LIG -0.190344 - 9 C7 23.948 32.803 58.202 ca 1 LIG -0.134795 - 10 C8 22.722 32.350 58.688 ca 1 LIG -0.192902 - 11 C9 21.622 32.254 57.833 ca 1 LIG 0.089143 - 12 C10 20.265 31.786 58.346 c3 1 LIG 0.029317 - 13 N2 19.938 30.403 57.952 n 1 LIG 0.045637 - 14 N3 19.424 30.233 56.666 nc 1 LIG -0.389094 - 15 C11 19.083 29.074 56.195 cd 1 LIG 0.212602 - 16 C12 19.323 27.934 57.067 cd 1 LIG -0.097933 - 17 C13 19.851 28.086 58.302 cc 1 LIG -0.191551 - 18 C14 20.198 29.388 58.843 c 1 LIG 0.588462 - 19 O1 20.647 29.527 59.980 o 1 LIG -0.639562 - 20 C15 18.471 28.905 54.852 ca 1 LIG 0.118065 - 21 C16 18.241 27.641 54.281 ca 1 LIG -0.265910 - 22 C17 17.594 27.518 53.051 ca 1 LIG 0.224521 - 23 F1 17.360 26.292 52.533 f 1 LIG -0.160664 - 24 C18 17.181 28.654 52.360 ca 1 LIG -0.275003 - 25 C19 17.407 29.916 52.902 ca 1 LIG 0.224521 - 26 F2 16.999 31.023 52.241 f 1 LIG -0.160664 - 27 C20 18.049 30.041 54.133 ca 1 LIG -0.265910 - 28 C21 21.771 32.591 56.485 ca 1 LIG -0.245420 - 29 H1 25.602 35.123 52.068 hc 1 LIG 0.089431 - 30 H2 25.350 33.957 50.790 hc 1 LIG 0.089431 - 31 H3 26.361 33.526 52.150 hc 1 LIG 0.089431 - 32 H4 22.755 33.041 51.033 h4 1 LIG 0.158052 - 33 H5 25.061 33.434 56.492 ha 1 LIG 0.152335 - 34 H6 24.802 32.879 58.864 ha 1 LIG 0.148411 - 35 H7 22.630 32.062 59.724 ha 1 LIG 0.146435 - 36 H8 20.206 31.934 59.428 h1 1 LIG 0.082524 - 37 H9 19.497 32.453 57.949 h1 1 LIG 0.082524 - 38 H10 19.088 26.924 56.764 ha 1 LIG 0.120088 - 39 H11 20.025 27.218 58.921 ha 1 LIG 0.141382 - 40 H12 18.542 26.727 54.767 ha 1 LIG 0.185004 - 41 H13 16.680 28.553 51.410 ha 1 LIG 0.190093 - 42 H14 18.192 31.035 54.528 ha 1 LIG 0.185004 - 43 H15 20.915 32.486 55.836 ha 1 LIG 0.193740 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 3 32 1 - 9 4 5 1 - 10 5 6 2 - 11 5 7 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum_sybyl.mol2 deleted file mode 100644 index fd04ea6..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402751-2100/vacuum_sybyl.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.455 34.063 51.868 C.aa 1 LIG -0.216410 - 2 C2 24.246 33.566 52.608 C.ab 1 LIG 0.191193 - 3 C3 23.047 33.122 52.069 C.ad 1 LIG -0.159729 - 4 S1 21.955 32.727 53.352 S.ae 1 LIG -0.069460 - 5 C4 23.199 33.166 54.489 C.af 1 LIG 0.249103 - 6 N1 24.315 33.573 53.928 N.ah 1 LIG -0.481401 - 7 C5 23.011 32.987 55.967 C.ai 1 LIG 0.110302 - 8 C6 24.090 33.125 56.852 C.aj 1 LIG -0.190344 - 9 C7 23.948 32.803 58.202 C.ak 1 LIG -0.134795 - 10 C8 22.722 32.350 58.688 C.an 1 LIG -0.192902 - 11 C9 21.622 32.254 57.833 C.ao 1 LIG 0.089143 - 12 C10 20.265 31.786 58.346 C.ap 1 LIG 0.029317 - 13 N2 19.938 30.403 57.952 N.aq 1 LIG 0.045637 - 14 N3 19.424 30.233 56.666 N.av 1 LIG -0.389094 - 15 C11 19.083 29.074 56.195 C.aw 1 LIG 0.212602 - 16 C12 19.323 27.934 57.067 C.ax 1 LIG -0.097933 - 17 C13 19.851 28.086 58.302 C.ay 1 LIG -0.191551 - 18 C14 20.198 29.388 58.843 C.az 1 LIG 0.588462 - 19 O1 20.647 29.527 59.980 O.bb 1 LIG -0.639562 - 20 C15 18.471 28.905 54.852 C.bc 1 LIG 0.118065 - 21 C16 18.241 27.641 54.281 C.bd 1 LIG -0.265910 - 22 C17 17.594 27.518 53.051 C.bf 1 LIG 0.224521 - 23 F1 17.360 26.292 52.533 F.bg 1 LIG -0.160664 - 24 C18 17.181 28.654 52.360 C.bh 1 LIG -0.275003 - 25 C19 17.407 29.916 52.902 C.bj 1 LIG 0.224521 - 26 F2 16.999 31.023 52.241 F.bk 1 LIG -0.160664 - 27 C20 18.049 30.041 54.133 C.bl 1 LIG -0.265910 - 28 C21 21.771 32.591 56.485 C.bm 1 LIG -0.245420 - 29 H1 25.602 35.123 52.068 H.bn 1 LIG 0.089431 - 30 H2 25.350 33.957 50.790 H.bo 1 LIG 0.089431 - 31 H3 26.361 33.526 52.150 H.bp 1 LIG 0.089431 - 32 H4 22.755 33.041 51.033 H.bq 1 LIG 0.158052 - 33 H5 25.061 33.434 56.492 H.bs 1 LIG 0.152335 - 34 H6 24.802 32.879 58.864 H.bt 1 LIG 0.148411 - 35 H7 22.630 32.062 59.724 H.bu 1 LIG 0.146435 - 36 H8 20.206 31.934 59.428 H.bv 1 LIG 0.082524 - 37 H9 19.497 32.453 57.949 H.bw 1 LIG 0.082524 - 38 H10 19.088 26.924 56.764 H.bx 1 LIG 0.120088 - 39 H11 20.025 27.218 58.921 H.by 1 LIG 0.141382 - 40 H12 18.542 26.727 54.767 H.bz 1 LIG 0.185004 - 41 H13 16.680 28.553 51.410 H.cb 1 LIG 0.190093 - 42 H14 18.192 31.035 54.528 H.ci 1 LIG 0.185004 - 43 H15 20.915 32.486 55.836 H.cj 1 LIG 0.193740 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 3 32 1 - 9 4 5 1 - 10 5 6 2 - 11 5 7 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L1.frcmod deleted file mode 100644 index bf4fbbe..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L1.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of RSNJJEZRTWAPRV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 32.060 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 450.700 1.317 -ab-ah 232.000 1.756 -ad-ae 369.100 1.369 -ae-af 416.100 1.373 -ae-ai 308.200 1.456 -af-ah 232.000 1.756 -af-bq 403.900 1.082 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 83.900 122.410 -aa-ab-ah 62.700 121.530 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 73.900 105.490 -ab-ah-af 78.000 90.240 -ad-ab-ah 83.300 114.510 -ad-ae-af 91.100 111.650 -ad-ae-ai 84.900 120.590 -ae-af-ah 66.900 111.550 -ae-af-bq 47.800 128.480 -ae-ai-aj 67.100 120.790 -ae-ai-bm 67.100 120.790 -af-ae-ai 69.800 113.510 -ah-af-bq 42.500 119.970 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-bq 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-aj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ai 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ae-af-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ad-af-ae-ai 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -ae-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.89931 0.09410 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.98249 0.28240 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L1.mol2 deleted file mode 100644 index 76d2b07..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L1.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -L1 -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.823 33.937 52.087 aa 1 L1 -0.218938 - 2 C2 24.577 33.553 52.837 ab 1 L1 0.227772 - 3 N1 24.503 33.522 54.148 ad 1 L1 -0.477969 - 4 C3 23.314 33.151 54.605 ae 1 L1 0.223275 - 5 C4 22.378 32.920 53.591 af 1 L1 -0.190019 - 6 S1 23.108 33.126 52.036 ah 1 L1 -0.045399 - 7 C5 23.078 32.943 56.075 ai 1 L1 0.110695 - 8 C6 24.121 33.016 57.012 aj 1 L1 -0.194453 - 9 C7 23.906 32.676 58.346 ak 1 L1 -0.136216 - 10 C8 22.647 32.246 58.766 an 1 L1 -0.195658 - 11 C9 21.587 32.198 57.858 ao 1 L1 0.086724 - 12 C10 20.198 31.743 58.300 ap 1 L1 0.029943 - 13 N2 19.910 30.347 57.927 aq 1 L1 0.046071 - 14 N3 19.446 30.137 56.624 av 1 L1 -0.388782 - 15 C11 19.195 28.953 56.160 aw 1 L1 0.212162 - 16 C12 19.446 27.839 57.063 ax 1 L1 -0.098175 - 17 C13 19.916 28.034 58.316 ay 1 L1 -0.192196 - 18 C14 20.199 29.356 58.842 az 1 L1 0.588457 - 19 O1 20.647 29.531 59.976 bb 1 L1 -0.640160 - 20 C15 18.678 28.712 54.793 bc 1 L1 0.118055 - 21 C16 18.869 29.675 53.787 bd 1 L1 -0.265943 - 22 C17 18.402 29.458 52.492 bf 1 L1 0.224416 - 23 F1 18.595 30.398 51.540 bg 1 L1 -0.160849 - 24 C18 17.735 28.275 52.178 bh 1 L1 -0.275201 - 25 C19 17.538 27.309 53.159 bj 1 L1 0.224416 - 26 F2 16.884 26.165 52.860 bk 1 L1 -0.160849 - 27 C20 18.008 27.526 54.453 bl 1 L1 -0.265943 - 28 C21 21.805 32.568 56.528 bm 1 L1 -0.246730 - 29 H1 25.613 34.758 51.407 bn 1 L1 0.102119 - 30 H2 26.189 33.126 51.457 bo 1 L1 0.102119 - 31 H3 26.638 34.240 52.744 bp 1 L1 0.102119 - 32 H4 21.348 32.609 53.667 bq 1 L1 0.158379 - 33 H5 25.117 33.302 56.702 bs 1 L1 0.138927 - 34 H6 24.728 32.718 59.047 bt 1 L1 0.144279 - 35 H7 22.500 31.928 59.789 bu 1 L1 0.142389 - 36 H8 20.077 31.917 59.370 bv 1 L1 0.081328 - 37 H9 19.448 32.393 57.840 bw 1 L1 0.081328 - 38 H10 19.289 26.817 56.752 bx 1 L1 0.119387 - 39 H11 20.107 27.184 58.953 by 1 L1 0.140001 - 40 H12 19.390 30.600 53.995 bz 1 L1 0.184865 - 41 H13 17.375 28.107 51.175 cb 1 L1 0.189815 - 42 H14 17.828 26.751 55.183 ci 1 L1 0.184865 - 43 H15 20.977 32.501 55.838 cj 1 L1 0.189574 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 5 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L2.frcmod deleted file mode 100644 index bf4fbbe..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L2.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of RSNJJEZRTWAPRV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 32.060 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 450.700 1.317 -ab-ah 232.000 1.756 -ad-ae 369.100 1.369 -ae-af 416.100 1.373 -ae-ai 308.200 1.456 -af-ah 232.000 1.756 -af-bq 403.900 1.082 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 83.900 122.410 -aa-ab-ah 62.700 121.530 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 73.900 105.490 -ab-ah-af 78.000 90.240 -ad-ab-ah 83.300 114.510 -ad-ae-af 91.100 111.650 -ad-ae-ai 84.900 120.590 -ae-af-ah 66.900 111.550 -ae-af-bq 47.800 128.480 -ae-ai-aj 67.100 120.790 -ae-ai-bm 67.100 120.790 -af-ae-ai 69.800 113.510 -ah-af-bq 42.500 119.970 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-bq 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-aj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ai 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ae-af-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ad-af-ae-ai 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -ae-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.89931 0.09410 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.98249 0.28240 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L2.mol2 deleted file mode 100644 index a5e626c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/L2.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -L2 -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.823 33.937 52.087 aa 1 L2 -0.218938 - 2 C2 24.577 33.553 52.837 ab 1 L2 0.227772 - 3 N1 24.503 33.522 54.148 ad 1 L2 -0.477969 - 4 C3 23.314 33.151 54.605 ae 1 L2 0.223275 - 5 C4 22.378 32.920 53.591 af 1 L2 -0.190019 - 6 S1 23.108 33.126 52.036 ah 1 L2 -0.045399 - 7 C5 23.078 32.943 56.075 ai 1 L2 0.110695 - 8 C6 24.121 33.016 57.012 aj 1 L2 -0.194453 - 9 C7 23.906 32.676 58.346 ak 1 L2 -0.136216 - 10 C8 22.647 32.246 58.766 an 1 L2 -0.195658 - 11 C9 21.587 32.198 57.858 ao 1 L2 0.086724 - 12 C10 20.198 31.743 58.300 ap 1 L2 0.029943 - 13 N2 19.910 30.347 57.927 aq 1 L2 0.046071 - 14 N3 19.446 30.137 56.624 av 1 L2 -0.388782 - 15 C11 19.195 28.953 56.160 aw 1 L2 0.212162 - 16 C12 19.446 27.839 57.063 ax 1 L2 -0.098175 - 17 C13 19.916 28.034 58.316 ay 1 L2 -0.192196 - 18 C14 20.199 29.356 58.842 az 1 L2 0.588457 - 19 O1 20.647 29.531 59.976 bb 1 L2 -0.640160 - 20 C15 18.678 28.712 54.793 bc 1 L2 0.118055 - 21 C16 18.869 29.675 53.787 bd 1 L2 -0.265943 - 22 C17 18.402 29.458 52.492 bf 1 L2 0.224416 - 23 F1 18.595 30.398 51.540 bg 1 L2 -0.160849 - 24 C18 17.735 28.275 52.178 bh 1 L2 -0.275201 - 25 C19 17.538 27.309 53.159 bj 1 L2 0.224416 - 26 F2 16.884 26.165 52.860 bk 1 L2 -0.160849 - 27 C20 18.008 27.526 54.453 bl 1 L2 -0.265943 - 28 C21 21.805 32.568 56.528 bm 1 L2 -0.246730 - 29 H1 25.613 34.758 51.407 bn 1 L2 0.102119 - 30 H2 26.189 33.126 51.457 bo 1 L2 0.102119 - 31 H3 26.638 34.240 52.744 bp 1 L2 0.102119 - 32 H4 21.348 32.609 53.667 bq 1 L2 0.158379 - 33 H5 25.117 33.302 56.702 bs 1 L2 0.138927 - 34 H6 24.728 32.718 59.047 bt 1 L2 0.144279 - 35 H7 22.500 31.928 59.789 bu 1 L2 0.142389 - 36 H8 20.077 31.917 59.370 bv 1 L2 0.081328 - 37 H9 19.448 32.393 57.840 bw 1 L2 0.081328 - 38 H10 19.289 26.817 56.752 bx 1 L2 0.119387 - 39 H11 20.107 27.184 58.953 by 1 L2 0.140001 - 40 H12 19.390 30.600 53.995 bz 1 L2 0.184865 - 41 H13 17.375 28.107 51.175 cb 1 L2 0.189815 - 42 H14 17.828 26.751 55.183 ci 1 L2 0.184865 - 43 H15 20.977 32.501 55.838 cj 1 L2 0.189574 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 5 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/leaprc_header deleted file mode 100644 index cc0bad5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/leaprc_header +++ /dev/null @@ -1,46 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp2" } - { "ad" "N" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "S" "sp3" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp3" } - { "aq" "N" "sp3" } - { "av" "N" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "O" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "F" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "F" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/ligand.ac deleted file mode 100644 index 8d70742..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/ligand.ac +++ /dev/null @@ -1,91 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C21 N3 O1 F2 S1 -ATOM 1 C1 MOL 1 25.823 33.937 52.087 0.000000 c3 -ATOM 2 C2 MOL 1 24.577 33.553 52.837 0.000000 cc -ATOM 3 N1 MOL 1 24.503 33.522 54.148 0.000000 nd -ATOM 4 C3 MOL 1 23.314 33.151 54.605 0.000000 cd -ATOM 5 C4 MOL 1 22.378 32.920 53.591 0.000000 cc -ATOM 6 S1 MOL 1 23.108 33.126 52.036 0.000000 ss -ATOM 7 C5 MOL 1 23.078 32.943 56.075 0.000000 ca -ATOM 8 C6 MOL 1 24.121 33.016 57.012 0.000000 ca -ATOM 9 C7 MOL 1 23.906 32.676 58.346 0.000000 ca -ATOM 10 C8 MOL 1 22.647 32.246 58.766 0.000000 ca -ATOM 11 C9 MOL 1 21.587 32.198 57.858 0.000000 ca -ATOM 12 C10 MOL 1 20.198 31.743 58.300 0.000000 c3 -ATOM 13 N2 MOL 1 19.910 30.347 57.927 0.000000 n -ATOM 14 N3 MOL 1 19.446 30.137 56.624 0.000000 nc -ATOM 15 C11 MOL 1 19.195 28.953 56.160 0.000000 cd -ATOM 16 C12 MOL 1 19.446 27.839 57.063 0.000000 cd -ATOM 17 C13 MOL 1 19.916 28.034 58.316 0.000000 cc -ATOM 18 C14 MOL 1 20.199 29.356 58.842 0.000000 c -ATOM 19 O1 MOL 1 20.647 29.531 59.976 0.000000 o -ATOM 20 C15 MOL 1 18.678 28.712 54.793 0.000000 ca -ATOM 21 C16 MOL 1 18.869 29.675 53.787 0.000000 ca -ATOM 22 C17 MOL 1 18.402 29.458 52.492 0.000000 ca -ATOM 23 F1 MOL 1 18.595 30.398 51.540 0.000000 f -ATOM 24 C18 MOL 1 17.735 28.275 52.178 0.000000 ca -ATOM 25 C19 MOL 1 17.538 27.309 53.159 0.000000 ca -ATOM 26 F2 MOL 1 16.884 26.165 52.860 0.000000 f -ATOM 27 C20 MOL 1 18.008 27.526 54.453 0.000000 ca -ATOM 28 C21 MOL 1 21.805 32.568 56.528 0.000000 ca -ATOM 29 H1 MOL 1 25.613 34.758 51.407 0.000000 hc -ATOM 30 H2 MOL 1 26.189 33.126 51.457 0.000000 hc -ATOM 31 H3 MOL 1 26.638 34.240 52.744 0.000000 hc -ATOM 32 H4 MOL 1 21.348 32.609 53.667 0.000000 h4 -ATOM 33 H5 MOL 1 25.117 33.302 56.702 0.000000 ha -ATOM 34 H6 MOL 1 24.728 32.718 59.047 0.000000 ha -ATOM 35 H7 MOL 1 22.500 31.928 59.789 0.000000 ha -ATOM 36 H8 MOL 1 20.077 31.917 59.370 0.000000 h1 -ATOM 37 H9 MOL 1 19.448 32.393 57.840 0.000000 h1 -ATOM 38 H10 MOL 1 19.289 26.817 56.752 0.000000 ha -ATOM 39 H11 MOL 1 20.107 27.184 58.953 0.000000 ha -ATOM 40 H12 MOL 1 19.390 30.600 53.995 0.000000 ha -ATOM 41 H13 MOL 1 17.375 28.107 51.175 0.000000 ha -ATOM 42 H14 MOL 1 17.828 26.751 55.183 0.000000 ha -ATOM 43 H15 MOL 1 20.977 32.501 55.838 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 29 1 C1 H1 -BOND 3 1 30 1 C1 H2 -BOND 4 1 31 1 C1 H3 -BOND 5 2 3 8 C2 N1 -BOND 6 2 6 7 C2 S1 -BOND 7 3 4 7 N1 C3 -BOND 8 4 5 8 C3 C4 -BOND 9 4 7 1 C3 C5 -BOND 10 5 6 7 C4 S1 -BOND 11 5 32 1 C4 H4 -BOND 12 7 8 7 C5 C6 -BOND 13 7 28 8 C5 C21 -BOND 14 8 9 8 C6 C7 -BOND 15 8 33 1 C6 H5 -BOND 16 9 10 7 C7 C8 -BOND 17 9 34 1 C7 H6 -BOND 18 10 11 8 C8 C9 -BOND 19 10 35 1 C8 H7 -BOND 20 11 12 1 C9 C10 -BOND 21 11 28 7 C9 C21 -BOND 22 12 13 1 C10 N2 -BOND 23 12 36 1 C10 H8 -BOND 24 12 37 1 C10 H9 -BOND 25 13 14 1 N2 N3 -BOND 26 13 18 1 N2 C14 -BOND 27 14 15 2 N3 C11 -BOND 28 15 16 1 C11 C12 -BOND 29 15 20 1 C11 C15 -BOND 30 16 17 2 C12 C13 -BOND 31 16 38 1 C12 H10 -BOND 32 17 18 1 C13 C14 -BOND 33 17 39 1 C13 H11 -BOND 34 18 19 2 C14 O1 -BOND 35 20 21 7 C15 C16 -BOND 36 20 27 8 C15 C20 -BOND 37 21 22 8 C16 C17 -BOND 38 21 40 1 C16 H12 -BOND 39 22 23 1 C17 F1 -BOND 40 22 24 7 C17 C18 -BOND 41 24 25 8 C18 C19 -BOND 42 24 41 1 C18 H13 -BOND 43 25 26 1 C19 F2 -BOND 44 25 27 7 C19 C20 -BOND 45 27 42 1 C20 H14 -BOND 46 28 43 1 C21 H15 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/ligand.stxff deleted file mode 100644 index 300a462..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/ligand.stxff +++ /dev/null @@ -1,156 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ss LJ12_6 32.060 3.5324 0.2824 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm c3 cc harmonic 1.502 262.60 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc ss harmonic 1.756 232.00 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 cc nd harmonic 122.410 83.900 gaff nan nan -angleterm c3 cc ss harmonic 121.530 62.700 gaff nan nan -angleterm cc c3 hc harmonic 110.490 47.700 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc ss cc harmonic 90.240 78.000 gaff nan nan -angleterm nd cc ss harmonic 114.510 83.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc ss harmonic 111.550 66.900 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm h4 cc ss harmonic 119.970 42.500 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 cc ss cc amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc ss cc amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm ss cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc ss cc amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ss cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ss cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc nd amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cc ss amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc ss cc amber 0.0000 1.1000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm c3 nd cc ss amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc ss amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum.frcmod deleted file mode 100644 index bf4fbbe..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of RSNJJEZRTWAPRV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 32.060 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 450.700 1.317 -ab-ah 232.000 1.756 -ad-ae 369.100 1.369 -ae-af 416.100 1.373 -ae-ai 308.200 1.456 -af-ah 232.000 1.756 -af-bq 403.900 1.082 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 83.900 122.410 -aa-ab-ah 62.700 121.530 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 73.900 105.490 -ab-ah-af 78.000 90.240 -ad-ab-ah 83.300 114.510 -ad-ae-af 91.100 111.650 -ad-ae-ai 84.900 120.590 -ae-af-ah 66.900 111.550 -ae-af-bq 47.800 128.480 -ae-ai-aj 67.100 120.790 -ae-ai-bm 67.100 120.790 -af-ae-ai 69.800 113.510 -ah-af-bq 42.500 119.970 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-bq 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-aj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ai 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ae-af-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ad-af-ae-ai 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -ae-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.89931 0.09410 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.98249 0.28240 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum.mol2 deleted file mode 100644 index a5b85ef..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.823 33.937 52.087 aa 1 LIG -0.218938 - 2 C2 24.577 33.553 52.837 ab 1 LIG 0.227772 - 3 N1 24.503 33.522 54.148 ad 1 LIG -0.477969 - 4 C3 23.314 33.151 54.605 ae 1 LIG 0.223275 - 5 C4 22.378 32.920 53.591 af 1 LIG -0.190019 - 6 S1 23.108 33.126 52.036 ah 1 LIG -0.045399 - 7 C5 23.078 32.943 56.075 ai 1 LIG 0.110695 - 8 C6 24.121 33.016 57.012 aj 1 LIG -0.194453 - 9 C7 23.906 32.676 58.346 ak 1 LIG -0.136216 - 10 C8 22.647 32.246 58.766 an 1 LIG -0.195658 - 11 C9 21.587 32.198 57.858 ao 1 LIG 0.086724 - 12 C10 20.198 31.743 58.300 ap 1 LIG 0.029943 - 13 N2 19.910 30.347 57.927 aq 1 LIG 0.046071 - 14 N3 19.446 30.137 56.624 av 1 LIG -0.388782 - 15 C11 19.195 28.953 56.160 aw 1 LIG 0.212162 - 16 C12 19.446 27.839 57.063 ax 1 LIG -0.098175 - 17 C13 19.916 28.034 58.316 ay 1 LIG -0.192196 - 18 C14 20.199 29.356 58.842 az 1 LIG 0.588457 - 19 O1 20.647 29.531 59.976 bb 1 LIG -0.640160 - 20 C15 18.678 28.712 54.793 bc 1 LIG 0.118055 - 21 C16 18.869 29.675 53.787 bd 1 LIG -0.265943 - 22 C17 18.402 29.458 52.492 bf 1 LIG 0.224416 - 23 F1 18.595 30.398 51.540 bg 1 LIG -0.160849 - 24 C18 17.735 28.275 52.178 bh 1 LIG -0.275201 - 25 C19 17.538 27.309 53.159 bj 1 LIG 0.224416 - 26 F2 16.884 26.165 52.860 bk 1 LIG -0.160849 - 27 C20 18.008 27.526 54.453 bl 1 LIG -0.265943 - 28 C21 21.805 32.568 56.528 bm 1 LIG -0.246730 - 29 H1 25.613 34.758 51.407 bn 1 LIG 0.102119 - 30 H2 26.189 33.126 51.457 bo 1 LIG 0.102119 - 31 H3 26.638 34.240 52.744 bp 1 LIG 0.102119 - 32 H4 21.348 32.609 53.667 bq 1 LIG 0.158379 - 33 H5 25.117 33.302 56.702 bs 1 LIG 0.138927 - 34 H6 24.728 32.718 59.047 bt 1 LIG 0.144279 - 35 H7 22.500 31.928 59.789 bu 1 LIG 0.142389 - 36 H8 20.077 31.917 59.370 bv 1 LIG 0.081328 - 37 H9 19.448 32.393 57.840 bw 1 LIG 0.081328 - 38 H10 19.289 26.817 56.752 bx 1 LIG 0.119387 - 39 H11 20.107 27.184 58.953 by 1 LIG 0.140001 - 40 H12 19.390 30.600 53.995 bz 1 LIG 0.184865 - 41 H13 17.375 28.107 51.175 cb 1 LIG 0.189815 - 42 H14 17.828 26.751 55.183 ci 1 LIG 0.184865 - 43 H15 20.977 32.501 55.838 cj 1 LIG 0.189574 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 5 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum_gaff.frcmod deleted file mode 100644 index bf4fbbe..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum_gaff.frcmod +++ /dev/null @@ -1,346 +0,0 @@ -Force Field parameters of RSNJJEZRTWAPRV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 32.060 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 12.011 -bg 18.988 -bh 12.011 -bj 12.011 -bk 18.988 -bl 12.011 -bm 12.011 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 262.600 1.502 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -ab-ad 450.700 1.317 -ab-ah 232.000 1.756 -ad-ae 369.100 1.369 -ae-af 416.100 1.373 -ae-ai 308.200 1.456 -af-ah 232.000 1.756 -af-bq 403.900 1.082 -ai-aj 378.600 1.398 -ai-bm 378.600 1.398 -aj-ak 378.600 1.398 -aj-bs 395.700 1.086 -ak-an 378.600 1.398 -ak-bt 395.700 1.086 -an-ao 378.600 1.398 -an-bu 395.700 1.086 -ao-ap 250.300 1.516 -ao-bm 378.600 1.398 -ap-aq 263.800 1.462 -ap-bv 375.900 1.097 -ap-bw 375.900 1.097 -aq-av 295.900 1.360 -aq-az 356.200 1.379 -av-aw 450.700 1.317 -aw-ax 340.200 1.428 -aw-bc 308.200 1.456 -ax-ay 416.100 1.373 -ax-bx 400.100 1.084 -ay-az 295.400 1.468 -ay-by 400.100 1.084 -az-bb 652.600 1.218 -bc-bd 378.600 1.398 -bc-bl 378.600 1.398 -bd-bf 378.600 1.398 -bd-bz 395.700 1.086 -bf-bg 353.600 1.349 -bf-bh 378.600 1.398 -bh-bj 378.600 1.398 -bh-cb 395.700 1.086 -bj-bk 353.600 1.349 -bj-bl 378.600 1.398 -bl-ci 395.700 1.086 -bm-cj 395.700 1.086 - -ANGLE -aa-ab-ad 83.900 122.410 -aa-ab-ah 62.700 121.530 -ab-aa-bn 47.700 110.490 -ab-aa-bo 47.700 110.490 -ab-aa-bp 47.700 110.490 -ab-ad-ae 73.900 105.490 -ab-ah-af 78.000 90.240 -ad-ab-ah 83.300 114.510 -ad-ae-af 91.100 111.650 -ad-ae-ai 84.900 120.590 -ae-af-ah 66.900 111.550 -ae-af-bq 47.800 128.480 -ae-ai-aj 67.100 120.790 -ae-ai-bm 67.100 120.790 -af-ae-ai 69.800 113.510 -ah-af-bq 42.500 119.970 -ai-aj-ak 68.800 120.020 -ai-aj-bs 48.700 119.880 -ai-bm-ao 68.800 120.020 -ai-bm-cj 48.700 119.880 -aj-ai-bm 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-bt 48.700 119.880 -ak-aj-bs 48.700 119.880 -ak-an-ao 68.800 120.020 -ak-an-bu 48.700 119.880 -an-ak-bt 48.700 119.880 -an-ao-ap 65.600 120.770 -an-ao-bm 68.800 120.020 -ao-an-bu 48.700 119.880 -ao-ap-aq 83.500 112.380 -ao-ap-bv 47.500 109.560 -ao-ap-bw 47.500 109.560 -ao-bm-cj 48.700 119.880 -ap-ao-bm 65.600 120.770 -ap-aq-av 84.100 115.280 -ap-aq-az 65.300 120.690 -aq-ap-bv 61.500 108.880 -aq-ap-bw 61.500 108.880 -aq-av-aw 88.100 117.190 -aq-az-ay 87.100 112.700 -aq-az-bb 113.800 123.050 -av-aq-az 83.500 124.860 -av-aw-ax 90.300 112.560 -av-aw-bc 85.300 123.240 -aw-ax-ay 70.300 114.190 -aw-ax-bx 47.600 121.070 -aw-bc-bd 67.100 120.790 -aw-bc-bl 67.100 120.790 -ax-aw-bc 69.300 111.040 -ax-ay-az 67.200 121.350 -ax-ay-by 49.000 121.760 -ay-ax-bx 49.000 121.760 -ay-az-bb 86.700 123.930 -az-ay-by 47.400 116.640 -bc-bd-bf 68.800 120.020 -bc-bd-bz 48.700 119.880 -bc-bl-bj 68.800 120.020 -bc-bl-ci 48.700 119.880 -bd-bc-bl 68.800 120.020 -bd-bf-bg 89.300 118.960 -bd-bf-bh 68.800 120.020 -bf-bd-bz 48.700 119.880 -bf-bh-bj 68.800 120.020 -bf-bh-cb 48.700 119.880 -bg-bf-bh 89.300 118.960 -bh-bj-bk 89.300 118.960 -bh-bj-bl 68.800 120.020 -bj-bh-cb 48.700 119.880 -bj-bl-ci 48.700 119.880 -bk-bj-bl 89.300 118.960 -bn-aa-bo 39.000 107.580 -bn-aa-bp 39.000 107.580 -bo-aa-bp 39.000 107.580 -bv-ap-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-bq 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 1.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-aj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ai-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-aj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ai-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ai 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ae-af-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bm-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bm-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-bb 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bc-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bc-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-by 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aw-ax-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bl-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bc-bd-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ai-aj-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ao-ap-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aj-ak-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ak-an-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ax-ay-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ah 1.100000 180.000 2.0 -ad-af-ae-ai 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -ae-aj-ai-bm 1.100000 180.000 2.0 -ai-ak-aj-bs 1.100000 180.000 2.0 -aj-an-ak-bt 1.100000 180.000 2.0 -ak-ao-an-bu 1.100000 180.000 2.0 -an-ap-ao-bm 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -av-ax-aw-bc 1.100000 180.000 2.0 -aw-ay-ax-bx 1.100000 180.000 2.0 -ax-az-ay-by 1.100000 180.000 2.0 -aq-ay-az-bb 1.100000 180.000 2.0 -aw-bd-bc-bl 1.100000 180.000 2.0 -bc-bf-bd-bz 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bf-bj-bh-cb 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bc-bj-bl-ci 1.100000 180.000 2.0 -ai-ao-bm-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.89931 0.09410 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.98249 0.28240 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.90689 0.10780 -aq 1.78522 0.16360 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.71069 0.14630 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.70288 0.08320 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.70288 0.08320 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.45931 0.02080 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.42350 0.01610 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum_stxat.mol2 deleted file mode 100644 index 0757a17..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum_stxat.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.823 33.937 52.087 c3 1 LIG -0.218938 - 2 C2 24.577 33.553 52.837 cc 1 LIG 0.227772 - 3 N1 24.503 33.522 54.148 nd 1 LIG -0.477969 - 4 C3 23.314 33.151 54.605 cd 1 LIG 0.223275 - 5 C4 22.378 32.920 53.591 cc 1 LIG -0.190019 - 6 S1 23.108 33.126 52.036 ss 1 LIG -0.045399 - 7 C5 23.078 32.943 56.075 ca 1 LIG 0.110695 - 8 C6 24.121 33.016 57.012 ca 1 LIG -0.194453 - 9 C7 23.906 32.676 58.346 ca 1 LIG -0.136216 - 10 C8 22.647 32.246 58.766 ca 1 LIG -0.195658 - 11 C9 21.587 32.198 57.858 ca 1 LIG 0.086724 - 12 C10 20.198 31.743 58.300 c3 1 LIG 0.029943 - 13 N2 19.910 30.347 57.927 n 1 LIG 0.046071 - 14 N3 19.446 30.137 56.624 nc 1 LIG -0.388782 - 15 C11 19.195 28.953 56.160 cd 1 LIG 0.212162 - 16 C12 19.446 27.839 57.063 cd 1 LIG -0.098175 - 17 C13 19.916 28.034 58.316 cc 1 LIG -0.192196 - 18 C14 20.199 29.356 58.842 c 1 LIG 0.588457 - 19 O1 20.647 29.531 59.976 o 1 LIG -0.640160 - 20 C15 18.678 28.712 54.793 ca 1 LIG 0.118055 - 21 C16 18.869 29.675 53.787 ca 1 LIG -0.265943 - 22 C17 18.402 29.458 52.492 ca 1 LIG 0.224416 - 23 F1 18.595 30.398 51.540 f 1 LIG -0.160849 - 24 C18 17.735 28.275 52.178 ca 1 LIG -0.275201 - 25 C19 17.538 27.309 53.159 ca 1 LIG 0.224416 - 26 F2 16.884 26.165 52.860 f 1 LIG -0.160849 - 27 C20 18.008 27.526 54.453 ca 1 LIG -0.265943 - 28 C21 21.805 32.568 56.528 ca 1 LIG -0.246730 - 29 H1 25.613 34.758 51.407 hc 1 LIG 0.102119 - 30 H2 26.189 33.126 51.457 hc 1 LIG 0.102119 - 31 H3 26.638 34.240 52.744 hc 1 LIG 0.102119 - 32 H4 21.348 32.609 53.667 h4 1 LIG 0.158379 - 33 H5 25.117 33.302 56.702 ha 1 LIG 0.138927 - 34 H6 24.728 32.718 59.047 ha 1 LIG 0.144279 - 35 H7 22.500 31.928 59.789 ha 1 LIG 0.142389 - 36 H8 20.077 31.917 59.370 h1 1 LIG 0.081328 - 37 H9 19.448 32.393 57.840 h1 1 LIG 0.081328 - 38 H10 19.289 26.817 56.752 ha 1 LIG 0.119387 - 39 H11 20.107 27.184 58.953 ha 1 LIG 0.140001 - 40 H12 19.390 30.600 53.995 ha 1 LIG 0.184865 - 41 H13 17.375 28.107 51.175 ha 1 LIG 0.189815 - 42 H14 17.828 26.751 55.183 ha 1 LIG 0.184865 - 43 H15 20.977 32.501 55.838 ha 1 LIG 0.189574 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 5 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum_sybyl.mol2 deleted file mode 100644 index afd2118..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402752-30000/vacuum_sybyl.mol2 +++ /dev/null @@ -1,98 +0,0 @@ -@MOLECULE -LIG -43 46 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.823 33.937 52.087 C.aa 1 LIG -0.218938 - 2 C2 24.577 33.553 52.837 C.ab 1 LIG 0.227772 - 3 N1 24.503 33.522 54.148 N.ad 1 LIG -0.477969 - 4 C3 23.314 33.151 54.605 C.ae 1 LIG 0.223275 - 5 C4 22.378 32.920 53.591 C.af 1 LIG -0.190019 - 6 S1 23.108 33.126 52.036 S.ah 1 LIG -0.045399 - 7 C5 23.078 32.943 56.075 C.ai 1 LIG 0.110695 - 8 C6 24.121 33.016 57.012 C.aj 1 LIG -0.194453 - 9 C7 23.906 32.676 58.346 C.ak 1 LIG -0.136216 - 10 C8 22.647 32.246 58.766 C.an 1 LIG -0.195658 - 11 C9 21.587 32.198 57.858 C.ao 1 LIG 0.086724 - 12 C10 20.198 31.743 58.300 C.ap 1 LIG 0.029943 - 13 N2 19.910 30.347 57.927 N.aq 1 LIG 0.046071 - 14 N3 19.446 30.137 56.624 N.av 1 LIG -0.388782 - 15 C11 19.195 28.953 56.160 C.aw 1 LIG 0.212162 - 16 C12 19.446 27.839 57.063 C.ax 1 LIG -0.098175 - 17 C13 19.916 28.034 58.316 C.ay 1 LIG -0.192196 - 18 C14 20.199 29.356 58.842 C.az 1 LIG 0.588457 - 19 O1 20.647 29.531 59.976 O.bb 1 LIG -0.640160 - 20 C15 18.678 28.712 54.793 C.bc 1 LIG 0.118055 - 21 C16 18.869 29.675 53.787 C.bd 1 LIG -0.265943 - 22 C17 18.402 29.458 52.492 C.bf 1 LIG 0.224416 - 23 F1 18.595 30.398 51.540 F.bg 1 LIG -0.160849 - 24 C18 17.735 28.275 52.178 C.bh 1 LIG -0.275201 - 25 C19 17.538 27.309 53.159 C.bj 1 LIG 0.224416 - 26 F2 16.884 26.165 52.860 F.bk 1 LIG -0.160849 - 27 C20 18.008 27.526 54.453 C.bl 1 LIG -0.265943 - 28 C21 21.805 32.568 56.528 C.bm 1 LIG -0.246730 - 29 H1 25.613 34.758 51.407 H.bn 1 LIG 0.102119 - 30 H2 26.189 33.126 51.457 H.bo 1 LIG 0.102119 - 31 H3 26.638 34.240 52.744 H.bp 1 LIG 0.102119 - 32 H4 21.348 32.609 53.667 H.bq 1 LIG 0.158379 - 33 H5 25.117 33.302 56.702 H.bs 1 LIG 0.138927 - 34 H6 24.728 32.718 59.047 H.bt 1 LIG 0.144279 - 35 H7 22.500 31.928 59.789 H.bu 1 LIG 0.142389 - 36 H8 20.077 31.917 59.370 H.bv 1 LIG 0.081328 - 37 H9 19.448 32.393 57.840 H.bw 1 LIG 0.081328 - 38 H10 19.289 26.817 56.752 H.bx 1 LIG 0.119387 - 39 H11 20.107 27.184 58.953 H.by 1 LIG 0.140001 - 40 H12 19.390 30.600 53.995 H.bz 1 LIG 0.184865 - 41 H13 17.375 28.107 51.175 H.cb 1 LIG 0.189815 - 42 H14 17.828 26.751 55.183 H.ci 1 LIG 0.184865 - 43 H15 20.977 32.501 55.838 H.cj 1 LIG 0.189574 -@BOND - 1 1 2 1 - 2 1 29 1 - 3 1 30 1 - 4 1 31 1 - 5 2 3 2 - 6 2 6 1 - 7 3 4 1 - 8 4 5 2 - 9 4 7 1 - 10 5 6 1 - 11 5 32 1 - 12 7 8 2 - 13 7 28 1 - 14 8 9 1 - 15 8 33 1 - 16 9 10 2 - 17 9 34 1 - 18 10 11 1 - 19 10 35 1 - 20 11 12 1 - 21 11 28 2 - 22 12 13 1 - 23 12 36 1 - 24 12 37 1 - 25 13 14 1 - 26 13 18 1 - 27 14 15 2 - 28 15 16 1 - 29 15 20 1 - 30 16 17 2 - 31 16 38 1 - 32 17 18 1 - 33 17 39 1 - 34 18 19 2 - 35 20 21 2 - 36 20 27 1 - 37 21 22 1 - 38 21 40 1 - 39 22 23 1 - 40 22 24 2 - 41 24 25 1 - 42 24 41 1 - 43 25 26 1 - 44 25 27 2 - 45 27 42 1 - 46 28 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/L1.frcmod deleted file mode 100644 index 150c181..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/L1.frcmod +++ /dev/null @@ -1,370 +0,0 @@ -Force Field parameters of DOHIURUDQLXXDT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 378.600 1.398 -ad-bs 395.700 1.086 -ae-af 368.400 1.406 -ae-bt 395.700 1.086 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 414.200 1.339 -ai-bu 390.100 1.089 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bv 395.700 1.086 -an-ao 378.600 1.398 -an-bw 395.700 1.086 -ao-ap 378.600 1.398 -ao-bx 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-by 375.900 1.097 -aq-bz 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-cb 400.100 1.084 -az-bb 295.400 1.468 -az-ci 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-cj 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-cm 395.700 1.086 -bn-cn 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 65.600 120.770 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 68.800 120.020 -ab-ad-bs 48.700 119.880 -ab-ai-ah 86.800 122.940 -ab-ai-bu 48.600 120.340 -ad-ab-ai 68.800 120.020 -ad-ae-af 68.400 120.690 -ad-ae-bt 48.700 119.880 -ae-ad-bs 48.700 119.880 -ae-af-ah 87.100 121.620 -ae-af-aj 66.100 121.110 -af-ae-bt 48.500 119.860 -af-ah-ai 70.100 118.050 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -ah-ai-bu 64.100 116.030 -aj-ak-an 68.400 120.690 -aj-ak-bv 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cn 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bw 48.700 119.880 -an-ak-bv 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bx 48.700 119.880 -ao-an-bw 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bx 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-by 47.500 109.560 -ap-aq-bz 47.500 109.560 -ap-bn-cn 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-by 61.500 108.880 -av-aq-bz 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-cb 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-ci 49.000 121.760 -az-ay-cb 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-ci 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-cj 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-cm 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-cj 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-ck 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-ck 48.700 119.880 -bk-bm-cm 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -by-aq-bz 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ci 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ci 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-an-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-ay-az-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -ab-ah-ai-bu 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bv 1.100000 180.000 2.0 -ak-ao-an-bw 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-cb 1.100000 180.000 2.0 -ay-bb-az-ci 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-cj 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-ck 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-cm 1.100000 180.000 2.0 -aj-ap-bn-cn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.42350 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/L1.mol2 deleted file mode 100644 index 2d45560..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/L1.mol2 +++ /dev/null @@ -1,104 +0,0 @@ -@MOLECULE -L1 -46 49 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.644 33.757 50.530 aa 1 L1 -0.241461 - 2 C2 24.195 33.608 51.971 ab 1 L1 0.059850 - 3 C3 22.927 33.128 52.287 ad 1 L1 -0.180972 - 4 C4 22.556 32.982 53.625 ae 1 L1 -0.238673 - 5 C5 23.468 33.317 54.640 af 1 L1 0.427438 - 6 N1 24.703 33.806 54.329 ah 1 L1 -0.529102 - 7 C6 25.050 33.935 53.024 ai 1 L1 0.189710 - 8 C7 23.195 33.056 56.098 aj 1 L1 -0.017842 - 9 C8 24.228 33.108 57.053 ak 1 L1 -0.172483 - 10 C9 24.015 32.715 58.374 an 1 L1 -0.137127 - 11 C10 22.760 32.268 58.776 ao 1 L1 -0.194990 - 12 C11 21.701 32.252 57.867 ap 1 L1 0.086747 - 13 C12 20.311 31.811 58.323 aq 1 L1 0.029581 - 14 N2 19.972 30.431 57.931 av 1 L1 0.046154 - 15 N3 19.438 30.270 56.649 aw 1 L1 -0.388936 - 16 C13 19.071 29.117 56.187 ax 1 L1 0.211823 - 17 C14 19.310 27.972 57.053 ay 1 L1 -0.098441 - 18 C15 19.848 28.116 58.286 az 1 L1 -0.192278 - 19 C16 20.209 29.411 58.831 bb 1 L1 0.588044 - 20 O1 20.647 29.536 59.976 bc 1 L1 -0.638775 - 21 C17 18.436 28.957 54.856 bd 1 L1 0.118088 - 22 C18 17.952 30.091 54.175 bf 1 L1 -0.266024 - 23 C19 17.298 29.969 52.951 bg 1 L1 0.224237 - 24 F1 16.836 31.076 52.323 bh 1 L1 -0.161233 - 25 C20 17.110 28.712 52.384 bj 1 L1 -0.275280 - 26 C21 17.583 27.578 53.040 bk 1 L1 0.224237 - 27 F2 17.389 26.356 52.499 bl 1 L1 -0.161233 - 28 C22 18.247 27.699 54.260 bm 1 L1 -0.266024 - 29 C23 21.919 32.667 56.550 bn 1 L1 -0.225509 - 30 H1 25.176 32.859 50.208 bo 1 L1 0.081230 - 31 H2 25.316 34.608 50.414 bp 1 L1 0.081230 - 32 H3 23.792 33.911 49.866 bq 1 L1 0.081230 - 33 H4 22.230 32.865 51.505 bs 1 L1 0.138771 - 34 H5 21.578 32.576 53.836 bt 1 L1 0.140009 - 35 H6 26.043 34.312 52.822 bu 1 L1 0.059657 - 36 H7 25.227 33.406 56.773 bv 1 L1 0.141790 - 37 H8 24.833 32.734 59.078 bw 1 L1 0.143471 - 38 H9 22.612 31.926 59.790 bx 1 L1 0.142523 - 39 H10 20.210 31.963 59.400 by 1 L1 0.081391 - 40 H11 19.570 32.493 57.896 bz 1 L1 0.081391 - 41 H12 19.066 26.964 56.751 cb 1 L1 0.119053 - 42 H13 20.018 27.242 58.898 ci 1 L1 0.140057 - 43 H14 18.062 31.079 54.595 cj 1 L1 0.184915 - 44 H15 16.596 28.612 51.440 ck 1 L1 0.189575 - 45 H16 18.599 26.787 54.720 cm 1 L1 0.184915 - 46 H17 21.082 32.637 55.871 cn 1 L1 0.189268 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 7 35 1 - 15 8 9 2 - 16 8 29 1 - 17 9 10 1 - 18 9 36 1 - 19 10 11 2 - 20 10 37 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 29 2 - 25 13 14 1 - 26 13 39 1 - 27 13 40 1 - 28 14 15 1 - 29 14 19 1 - 30 15 16 2 - 31 16 17 1 - 32 16 21 1 - 33 17 18 2 - 34 17 41 1 - 35 18 19 1 - 36 18 42 1 - 37 19 20 2 - 38 21 22 2 - 39 21 28 1 - 40 22 23 1 - 41 22 43 1 - 42 23 24 1 - 43 23 25 2 - 44 25 26 1 - 45 25 44 1 - 46 26 27 1 - 47 26 28 2 - 48 28 45 1 - 49 29 46 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/leaprc_header deleted file mode 100644 index 765dfc1..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/leaprc_header +++ /dev/null @@ -1,49 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "N" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp3" } - { "av" "N" "sp3" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "O" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "F" "sp3" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "F" "sp3" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/ligand.ac deleted file mode 100644 index 64ceffa..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/ligand.ac +++ /dev/null @@ -1,97 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H17 C23 N3 O1 F2 -ATOM 1 C1 MOL 1 24.644 33.757 50.530 0.000000 c3 -ATOM 2 C2 MOL 1 24.195 33.608 51.971 0.000000 ca -ATOM 3 C3 MOL 1 22.927 33.128 52.287 0.000000 ca -ATOM 4 C4 MOL 1 22.556 32.982 53.625 0.000000 ca -ATOM 5 C5 MOL 1 23.468 33.317 54.640 0.000000 cp -ATOM 6 N1 MOL 1 24.703 33.806 54.329 0.000000 nb -ATOM 7 C6 MOL 1 25.050 33.935 53.024 0.000000 ca -ATOM 8 C7 MOL 1 23.195 33.056 56.098 0.000000 cp -ATOM 9 C8 MOL 1 24.228 33.108 57.053 0.000000 ca -ATOM 10 C9 MOL 1 24.015 32.715 58.374 0.000000 ca -ATOM 11 C10 MOL 1 22.760 32.268 58.776 0.000000 ca -ATOM 12 C11 MOL 1 21.701 32.252 57.867 0.000000 ca -ATOM 13 C12 MOL 1 20.311 31.811 58.323 0.000000 c3 -ATOM 14 N2 MOL 1 19.972 30.431 57.931 0.000000 n -ATOM 15 N3 MOL 1 19.438 30.270 56.649 0.000000 nc -ATOM 16 C13 MOL 1 19.071 29.117 56.187 0.000000 cd -ATOM 17 C14 MOL 1 19.310 27.972 57.053 0.000000 cd -ATOM 18 C15 MOL 1 19.848 28.116 58.286 0.000000 cc -ATOM 19 C16 MOL 1 20.209 29.411 58.831 0.000000 c -ATOM 20 O1 MOL 1 20.647 29.536 59.976 0.000000 o -ATOM 21 C17 MOL 1 18.436 28.957 54.856 0.000000 ca -ATOM 22 C18 MOL 1 17.952 30.091 54.175 0.000000 ca -ATOM 23 C19 MOL 1 17.298 29.969 52.951 0.000000 ca -ATOM 24 F1 MOL 1 16.836 31.076 52.323 0.000000 f -ATOM 25 C20 MOL 1 17.110 28.712 52.384 0.000000 ca -ATOM 26 C21 MOL 1 17.583 27.578 53.040 0.000000 ca -ATOM 27 F2 MOL 1 17.389 26.356 52.499 0.000000 f -ATOM 28 C22 MOL 1 18.247 27.699 54.260 0.000000 ca -ATOM 29 C23 MOL 1 21.919 32.667 56.550 0.000000 ca -ATOM 30 H1 MOL 1 25.176 32.859 50.208 0.000000 hc -ATOM 31 H2 MOL 1 25.316 34.608 50.414 0.000000 hc -ATOM 32 H3 MOL 1 23.792 33.911 49.866 0.000000 hc -ATOM 33 H4 MOL 1 22.230 32.865 51.505 0.000000 ha -ATOM 34 H5 MOL 1 21.578 32.576 53.836 0.000000 ha -ATOM 35 H6 MOL 1 26.043 34.312 52.822 0.000000 h4 -ATOM 36 H7 MOL 1 25.227 33.406 56.773 0.000000 ha -ATOM 37 H8 MOL 1 24.833 32.734 59.078 0.000000 ha -ATOM 38 H9 MOL 1 22.612 31.926 59.790 0.000000 ha -ATOM 39 H10 MOL 1 20.210 31.963 59.400 0.000000 h1 -ATOM 40 H11 MOL 1 19.570 32.493 57.896 0.000000 h1 -ATOM 41 H12 MOL 1 19.066 26.964 56.751 0.000000 ha -ATOM 42 H13 MOL 1 20.018 27.242 58.898 0.000000 ha -ATOM 43 H14 MOL 1 18.062 31.079 54.595 0.000000 ha -ATOM 44 H15 MOL 1 16.596 28.612 51.440 0.000000 ha -ATOM 45 H16 MOL 1 18.599 26.787 54.720 0.000000 ha -ATOM 46 H17 MOL 1 21.082 32.637 55.871 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 7 C2 C3 -BOND 6 2 7 8 C2 C6 -BOND 7 3 4 8 C3 C4 -BOND 8 3 33 1 C3 H4 -BOND 9 4 5 7 C4 C5 -BOND 10 4 34 1 C4 H5 -BOND 11 5 6 8 C5 N1 -BOND 12 5 8 1 C5 C7 -BOND 13 6 7 7 N1 C6 -BOND 14 7 35 1 C6 H6 -BOND 15 8 9 7 C7 C8 -BOND 16 8 29 8 C7 C23 -BOND 17 9 10 8 C8 C9 -BOND 18 9 36 1 C8 H7 -BOND 19 10 11 7 C9 C10 -BOND 20 10 37 1 C9 H8 -BOND 21 11 12 8 C10 C11 -BOND 22 11 38 1 C10 H9 -BOND 23 12 13 1 C11 C12 -BOND 24 12 29 7 C11 C23 -BOND 25 13 14 1 C12 N2 -BOND 26 13 39 1 C12 H10 -BOND 27 13 40 1 C12 H11 -BOND 28 14 15 1 N2 N3 -BOND 29 14 19 1 N2 C16 -BOND 30 15 16 2 N3 C13 -BOND 31 16 17 1 C13 C14 -BOND 32 16 21 1 C13 C17 -BOND 33 17 18 2 C14 C15 -BOND 34 17 41 1 C14 H12 -BOND 35 18 19 1 C15 C16 -BOND 36 18 42 1 C15 H13 -BOND 37 19 20 2 C16 O1 -BOND 38 21 22 7 C17 C18 -BOND 39 21 28 8 C17 C22 -BOND 40 22 23 8 C18 C19 -BOND 41 22 43 1 C18 H14 -BOND 42 23 24 1 C19 F1 -BOND 43 23 25 7 C19 C20 -BOND 44 25 26 8 C20 C21 -BOND 45 25 44 1 C20 H15 -BOND 46 26 27 1 C21 F2 -BOND 47 26 28 7 C21 C22 -BOND 48 28 45 1 C22 H16 -BOND 49 29 46 1 C23 H17 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/ligand.stxff deleted file mode 100644 index 657b20d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/ligand.stxff +++ /dev/null @@ -1,160 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm ca cp nb harmonic 121.620 87.100 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ca cp cp ca amber 0.0000 0.7950 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca cp cp nb amber 1.1 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum.frcmod deleted file mode 100644 index 150c181..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum.frcmod +++ /dev/null @@ -1,370 +0,0 @@ -Force Field parameters of DOHIURUDQLXXDT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 378.600 1.398 -ad-bs 395.700 1.086 -ae-af 368.400 1.406 -ae-bt 395.700 1.086 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 414.200 1.339 -ai-bu 390.100 1.089 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bv 395.700 1.086 -an-ao 378.600 1.398 -an-bw 395.700 1.086 -ao-ap 378.600 1.398 -ao-bx 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-by 375.900 1.097 -aq-bz 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-cb 400.100 1.084 -az-bb 295.400 1.468 -az-ci 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-cj 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-cm 395.700 1.086 -bn-cn 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 65.600 120.770 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 68.800 120.020 -ab-ad-bs 48.700 119.880 -ab-ai-ah 86.800 122.940 -ab-ai-bu 48.600 120.340 -ad-ab-ai 68.800 120.020 -ad-ae-af 68.400 120.690 -ad-ae-bt 48.700 119.880 -ae-ad-bs 48.700 119.880 -ae-af-ah 87.100 121.620 -ae-af-aj 66.100 121.110 -af-ae-bt 48.500 119.860 -af-ah-ai 70.100 118.050 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -ah-ai-bu 64.100 116.030 -aj-ak-an 68.400 120.690 -aj-ak-bv 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cn 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bw 48.700 119.880 -an-ak-bv 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bx 48.700 119.880 -ao-an-bw 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bx 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-by 47.500 109.560 -ap-aq-bz 47.500 109.560 -ap-bn-cn 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-by 61.500 108.880 -av-aq-bz 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-cb 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-ci 49.000 121.760 -az-ay-cb 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-ci 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-cj 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-cm 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-cj 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-ck 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-ck 48.700 119.880 -bk-bm-cm 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -by-aq-bz 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ci 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ci 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-an-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-ay-az-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -ab-ah-ai-bu 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bv 1.100000 180.000 2.0 -ak-ao-an-bw 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-cb 1.100000 180.000 2.0 -ay-bb-az-ci 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-cj 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-ck 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-cm 1.100000 180.000 2.0 -aj-ap-bn-cn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.42350 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum.mol2 deleted file mode 100644 index 2a3722c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum.mol2 +++ /dev/null @@ -1,104 +0,0 @@ -@MOLECULE -LIG -46 49 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.644 33.757 50.530 aa 1 LIG -0.241461 - 2 C2 24.195 33.608 51.971 ab 1 LIG 0.059850 - 3 C3 22.927 33.128 52.287 ad 1 LIG -0.180972 - 4 C4 22.556 32.982 53.625 ae 1 LIG -0.238673 - 5 C5 23.468 33.317 54.640 af 1 LIG 0.427438 - 6 N1 24.703 33.806 54.329 ah 1 LIG -0.529102 - 7 C6 25.050 33.935 53.024 ai 1 LIG 0.189710 - 8 C7 23.195 33.056 56.098 aj 1 LIG -0.017842 - 9 C8 24.228 33.108 57.053 ak 1 LIG -0.172483 - 10 C9 24.015 32.715 58.374 an 1 LIG -0.137127 - 11 C10 22.760 32.268 58.776 ao 1 LIG -0.194990 - 12 C11 21.701 32.252 57.867 ap 1 LIG 0.086747 - 13 C12 20.311 31.811 58.323 aq 1 LIG 0.029581 - 14 N2 19.972 30.431 57.931 av 1 LIG 0.046154 - 15 N3 19.438 30.270 56.649 aw 1 LIG -0.388936 - 16 C13 19.071 29.117 56.187 ax 1 LIG 0.211823 - 17 C14 19.310 27.972 57.053 ay 1 LIG -0.098441 - 18 C15 19.848 28.116 58.286 az 1 LIG -0.192278 - 19 C16 20.209 29.411 58.831 bb 1 LIG 0.588044 - 20 O1 20.647 29.536 59.976 bc 1 LIG -0.638775 - 21 C17 18.436 28.957 54.856 bd 1 LIG 0.118088 - 22 C18 17.952 30.091 54.175 bf 1 LIG -0.266024 - 23 C19 17.298 29.969 52.951 bg 1 LIG 0.224237 - 24 F1 16.836 31.076 52.323 bh 1 LIG -0.161233 - 25 C20 17.110 28.712 52.384 bj 1 LIG -0.275280 - 26 C21 17.583 27.578 53.040 bk 1 LIG 0.224237 - 27 F2 17.389 26.356 52.499 bl 1 LIG -0.161233 - 28 C22 18.247 27.699 54.260 bm 1 LIG -0.266024 - 29 C23 21.919 32.667 56.550 bn 1 LIG -0.225509 - 30 H1 25.176 32.859 50.208 bo 1 LIG 0.081230 - 31 H2 25.316 34.608 50.414 bp 1 LIG 0.081230 - 32 H3 23.792 33.911 49.866 bq 1 LIG 0.081230 - 33 H4 22.230 32.865 51.505 bs 1 LIG 0.138771 - 34 H5 21.578 32.576 53.836 bt 1 LIG 0.140009 - 35 H6 26.043 34.312 52.822 bu 1 LIG 0.059657 - 36 H7 25.227 33.406 56.773 bv 1 LIG 0.141790 - 37 H8 24.833 32.734 59.078 bw 1 LIG 0.143471 - 38 H9 22.612 31.926 59.790 bx 1 LIG 0.142523 - 39 H10 20.210 31.963 59.400 by 1 LIG 0.081391 - 40 H11 19.570 32.493 57.896 bz 1 LIG 0.081391 - 41 H12 19.066 26.964 56.751 cb 1 LIG 0.119053 - 42 H13 20.018 27.242 58.898 ci 1 LIG 0.140057 - 43 H14 18.062 31.079 54.595 cj 1 LIG 0.184915 - 44 H15 16.596 28.612 51.440 ck 1 LIG 0.189575 - 45 H16 18.599 26.787 54.720 cm 1 LIG 0.184915 - 46 H17 21.082 32.637 55.871 cn 1 LIG 0.189268 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 7 35 1 - 15 8 9 2 - 16 8 29 1 - 17 9 10 1 - 18 9 36 1 - 19 10 11 2 - 20 10 37 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 29 2 - 25 13 14 1 - 26 13 39 1 - 27 13 40 1 - 28 14 15 1 - 29 14 19 1 - 30 15 16 2 - 31 16 17 1 - 32 16 21 1 - 33 17 18 2 - 34 17 41 1 - 35 18 19 1 - 36 18 42 1 - 37 19 20 2 - 38 21 22 2 - 39 21 28 1 - 40 22 23 1 - 41 22 43 1 - 42 23 24 1 - 43 23 25 2 - 44 25 26 1 - 45 25 44 1 - 46 26 27 1 - 47 26 28 2 - 48 28 45 1 - 49 29 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum_gaff.frcmod deleted file mode 100644 index 150c181..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum_gaff.frcmod +++ /dev/null @@ -1,370 +0,0 @@ -Force Field parameters of DOHIURUDQLXXDT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 378.600 1.398 -ad-bs 395.700 1.086 -ae-af 368.400 1.406 -ae-bt 395.700 1.086 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 414.200 1.339 -ai-bu 390.100 1.089 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bv 395.700 1.086 -an-ao 378.600 1.398 -an-bw 395.700 1.086 -ao-ap 378.600 1.398 -ao-bx 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-by 375.900 1.097 -aq-bz 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-cb 400.100 1.084 -az-bb 295.400 1.468 -az-ci 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-cj 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-cm 395.700 1.086 -bn-cn 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 65.600 120.770 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 68.800 120.020 -ab-ad-bs 48.700 119.880 -ab-ai-ah 86.800 122.940 -ab-ai-bu 48.600 120.340 -ad-ab-ai 68.800 120.020 -ad-ae-af 68.400 120.690 -ad-ae-bt 48.700 119.880 -ae-ad-bs 48.700 119.880 -ae-af-ah 87.100 121.620 -ae-af-aj 66.100 121.110 -af-ae-bt 48.500 119.860 -af-ah-ai 70.100 118.050 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -ah-ai-bu 64.100 116.030 -aj-ak-an 68.400 120.690 -aj-ak-bv 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cn 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bw 48.700 119.880 -an-ak-bv 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bx 48.700 119.880 -ao-an-bw 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bx 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-by 47.500 109.560 -ap-aq-bz 47.500 109.560 -ap-bn-cn 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-by 61.500 108.880 -av-aq-bz 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-cb 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-ci 49.000 121.760 -az-ay-cb 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-ci 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-cj 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-cm 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-cj 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-ck 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-ck 48.700 119.880 -bk-bm-cm 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -by-aq-bz 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ci 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ci 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ak-an-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-an-ao-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-ay-az-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -ab-ah-ai-bu 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bv 1.100000 180.000 2.0 -ak-ao-an-bw 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-cb 1.100000 180.000 2.0 -ay-bb-az-ci 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-cj 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-ck 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-cm 1.100000 180.000 2.0 -aj-ap-bn-cn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.42350 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum_stxat.mol2 deleted file mode 100644 index 79ae422..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum_stxat.mol2 +++ /dev/null @@ -1,104 +0,0 @@ -@MOLECULE -LIG -46 49 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.644 33.757 50.530 c3 1 LIG -0.241461 - 2 C2 24.195 33.608 51.971 ca 1 LIG 0.059850 - 3 C3 22.927 33.128 52.287 ca 1 LIG -0.180972 - 4 C4 22.556 32.982 53.625 ca 1 LIG -0.238673 - 5 C5 23.468 33.317 54.640 cp 1 LIG 0.427438 - 6 N1 24.703 33.806 54.329 nb 1 LIG -0.529102 - 7 C6 25.050 33.935 53.024 ca 1 LIG 0.189710 - 8 C7 23.195 33.056 56.098 cp 1 LIG -0.017842 - 9 C8 24.228 33.108 57.053 ca 1 LIG -0.172483 - 10 C9 24.015 32.715 58.374 ca 1 LIG -0.137127 - 11 C10 22.760 32.268 58.776 ca 1 LIG -0.194990 - 12 C11 21.701 32.252 57.867 ca 1 LIG 0.086747 - 13 C12 20.311 31.811 58.323 c3 1 LIG 0.029581 - 14 N2 19.972 30.431 57.931 n 1 LIG 0.046154 - 15 N3 19.438 30.270 56.649 nc 1 LIG -0.388936 - 16 C13 19.071 29.117 56.187 cd 1 LIG 0.211823 - 17 C14 19.310 27.972 57.053 cd 1 LIG -0.098441 - 18 C15 19.848 28.116 58.286 cc 1 LIG -0.192278 - 19 C16 20.209 29.411 58.831 c 1 LIG 0.588044 - 20 O1 20.647 29.536 59.976 o 1 LIG -0.638775 - 21 C17 18.436 28.957 54.856 ca 1 LIG 0.118088 - 22 C18 17.952 30.091 54.175 ca 1 LIG -0.266024 - 23 C19 17.298 29.969 52.951 ca 1 LIG 0.224237 - 24 F1 16.836 31.076 52.323 f 1 LIG -0.161233 - 25 C20 17.110 28.712 52.384 ca 1 LIG -0.275280 - 26 C21 17.583 27.578 53.040 ca 1 LIG 0.224237 - 27 F2 17.389 26.356 52.499 f 1 LIG -0.161233 - 28 C22 18.247 27.699 54.260 ca 1 LIG -0.266024 - 29 C23 21.919 32.667 56.550 ca 1 LIG -0.225509 - 30 H1 25.176 32.859 50.208 hc 1 LIG 0.081230 - 31 H2 25.316 34.608 50.414 hc 1 LIG 0.081230 - 32 H3 23.792 33.911 49.866 hc 1 LIG 0.081230 - 33 H4 22.230 32.865 51.505 ha 1 LIG 0.138771 - 34 H5 21.578 32.576 53.836 ha 1 LIG 0.140009 - 35 H6 26.043 34.312 52.822 h4 1 LIG 0.059657 - 36 H7 25.227 33.406 56.773 ha 1 LIG 0.141790 - 37 H8 24.833 32.734 59.078 ha 1 LIG 0.143471 - 38 H9 22.612 31.926 59.790 ha 1 LIG 0.142523 - 39 H10 20.210 31.963 59.400 h1 1 LIG 0.081391 - 40 H11 19.570 32.493 57.896 h1 1 LIG 0.081391 - 41 H12 19.066 26.964 56.751 ha 1 LIG 0.119053 - 42 H13 20.018 27.242 58.898 ha 1 LIG 0.140057 - 43 H14 18.062 31.079 54.595 ha 1 LIG 0.184915 - 44 H15 16.596 28.612 51.440 ha 1 LIG 0.189575 - 45 H16 18.599 26.787 54.720 ha 1 LIG 0.184915 - 46 H17 21.082 32.637 55.871 ha 1 LIG 0.189268 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 7 35 1 - 15 8 9 2 - 16 8 29 1 - 17 9 10 1 - 18 9 36 1 - 19 10 11 2 - 20 10 37 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 29 2 - 25 13 14 1 - 26 13 39 1 - 27 13 40 1 - 28 14 15 1 - 29 14 19 1 - 30 15 16 2 - 31 16 17 1 - 32 16 21 1 - 33 17 18 2 - 34 17 41 1 - 35 18 19 1 - 36 18 42 1 - 37 19 20 2 - 38 21 22 2 - 39 21 28 1 - 40 22 23 1 - 41 22 43 1 - 42 23 24 1 - 43 23 25 2 - 44 25 26 1 - 45 25 44 1 - 46 26 27 1 - 47 26 28 2 - 48 28 45 1 - 49 29 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum_sybyl.mol2 deleted file mode 100644 index 758e21c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402753-200/vacuum_sybyl.mol2 +++ /dev/null @@ -1,104 +0,0 @@ -@MOLECULE -LIG -46 49 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.644 33.757 50.530 C.aa 1 LIG -0.241461 - 2 C2 24.195 33.608 51.971 C.ab 1 LIG 0.059850 - 3 C3 22.927 33.128 52.287 C.ad 1 LIG -0.180972 - 4 C4 22.556 32.982 53.625 C.ae 1 LIG -0.238673 - 5 C5 23.468 33.317 54.640 C.af 1 LIG 0.427438 - 6 N1 24.703 33.806 54.329 N.ah 1 LIG -0.529102 - 7 C6 25.050 33.935 53.024 C.ai 1 LIG 0.189710 - 8 C7 23.195 33.056 56.098 C.aj 1 LIG -0.017842 - 9 C8 24.228 33.108 57.053 C.ak 1 LIG -0.172483 - 10 C9 24.015 32.715 58.374 C.an 1 LIG -0.137127 - 11 C10 22.760 32.268 58.776 C.ao 1 LIG -0.194990 - 12 C11 21.701 32.252 57.867 C.ap 1 LIG 0.086747 - 13 C12 20.311 31.811 58.323 C.aq 1 LIG 0.029581 - 14 N2 19.972 30.431 57.931 N.av 1 LIG 0.046154 - 15 N3 19.438 30.270 56.649 N.aw 1 LIG -0.388936 - 16 C13 19.071 29.117 56.187 C.ax 1 LIG 0.211823 - 17 C14 19.310 27.972 57.053 C.ay 1 LIG -0.098441 - 18 C15 19.848 28.116 58.286 C.az 1 LIG -0.192278 - 19 C16 20.209 29.411 58.831 C.bb 1 LIG 0.588044 - 20 O1 20.647 29.536 59.976 O.bc 1 LIG -0.638775 - 21 C17 18.436 28.957 54.856 C.bd 1 LIG 0.118088 - 22 C18 17.952 30.091 54.175 C.bf 1 LIG -0.266024 - 23 C19 17.298 29.969 52.951 C.bg 1 LIG 0.224237 - 24 F1 16.836 31.076 52.323 F.bh 1 LIG -0.161233 - 25 C20 17.110 28.712 52.384 C.bj 1 LIG -0.275280 - 26 C21 17.583 27.578 53.040 C.bk 1 LIG 0.224237 - 27 F2 17.389 26.356 52.499 F.bl 1 LIG -0.161233 - 28 C22 18.247 27.699 54.260 C.bm 1 LIG -0.266024 - 29 C23 21.919 32.667 56.550 C.bn 1 LIG -0.225509 - 30 H1 25.176 32.859 50.208 H.bo 1 LIG 0.081230 - 31 H2 25.316 34.608 50.414 H.bp 1 LIG 0.081230 - 32 H3 23.792 33.911 49.866 H.bq 1 LIG 0.081230 - 33 H4 22.230 32.865 51.505 H.bs 1 LIG 0.138771 - 34 H5 21.578 32.576 53.836 H.bt 1 LIG 0.140009 - 35 H6 26.043 34.312 52.822 H.bu 1 LIG 0.059657 - 36 H7 25.227 33.406 56.773 H.bv 1 LIG 0.141790 - 37 H8 24.833 32.734 59.078 H.bw 1 LIG 0.143471 - 38 H9 22.612 31.926 59.790 H.bx 1 LIG 0.142523 - 39 H10 20.210 31.963 59.400 H.by 1 LIG 0.081391 - 40 H11 19.570 32.493 57.896 H.bz 1 LIG 0.081391 - 41 H12 19.066 26.964 56.751 H.cb 1 LIG 0.119053 - 42 H13 20.018 27.242 58.898 H.ci 1 LIG 0.140057 - 43 H14 18.062 31.079 54.595 H.cj 1 LIG 0.184915 - 44 H15 16.596 28.612 51.440 H.ck 1 LIG 0.189575 - 45 H16 18.599 26.787 54.720 H.cm 1 LIG 0.184915 - 46 H17 21.082 32.637 55.871 H.cn 1 LIG 0.189268 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 7 35 1 - 15 8 9 2 - 16 8 29 1 - 17 9 10 1 - 18 9 36 1 - 19 10 11 2 - 20 10 37 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 29 2 - 25 13 14 1 - 26 13 39 1 - 27 13 40 1 - 28 14 15 1 - 29 14 19 1 - 30 15 16 2 - 31 16 17 1 - 32 16 21 1 - 33 17 18 2 - 34 17 41 1 - 35 18 19 1 - 36 18 42 1 - 37 19 20 2 - 38 21 22 2 - 39 21 28 1 - 40 22 23 1 - 41 22 43 1 - 42 23 24 1 - 43 23 25 2 - 44 25 26 1 - 45 25 44 1 - 46 26 27 1 - 47 26 28 2 - 48 28 45 1 - 49 29 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L2.frcmod deleted file mode 100644 index 2d26110..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L2.frcmod +++ /dev/null @@ -1,360 +0,0 @@ -Force Field parameters of XWDNKEHWOTTWBY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 14.007 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 414.200 1.339 -ad-bs 390.100 1.089 -ae-af 414.700 1.339 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 414.200 1.339 -ai-bt 390.100 1.089 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bu 395.700 1.086 -an-ao 378.600 1.398 -an-bv 395.700 1.086 -ao-ap 378.600 1.398 -ao-bw 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-bx 375.900 1.097 -aq-by 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-bz 400.100 1.084 -az-bb 295.400 1.468 -az-cb 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-ci 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-ck 395.700 1.086 -bn-cm 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 65.600 120.770 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 86.800 122.940 -ab-ad-bs 48.600 120.340 -ab-ai-ah 86.800 122.940 -ab-ai-bt 48.600 120.340 -ad-ab-ai 68.800 120.020 -ad-ae-af 70.100 118.050 -ae-ad-bs 64.100 116.030 -ae-af-ah 110.000 125.790 -ae-af-aj 86.100 116.610 -af-ah-ai 70.100 118.050 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -ah-ai-bt 64.100 116.030 -aj-ak-an 68.400 120.690 -aj-ak-bu 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cm 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bv 48.700 119.880 -an-ak-bu 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bw 48.700 119.880 -ao-an-bv 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bw 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-bx 47.500 109.560 -ap-aq-by 47.500 109.560 -ap-bn-cm 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-bx 61.500 108.880 -av-aq-by 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-bz 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-cb 49.000 121.760 -az-ay-bz 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-cb 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-ci 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-ck 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-cj 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-cj 48.700 119.880 -bk-bm-ck 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -bx-aq-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -ab-ah-ai-bt 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bu 1.100000 180.000 2.0 -ak-ao-an-bv 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-bz 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-cj 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-ck 1.100000 180.000 2.0 -aj-ap-bn-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.89931 0.09410 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.42350 0.01610 -bt 1.42350 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L2.mol2 deleted file mode 100644 index 84d7236..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/L2.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -L2 -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.659 34.176 50.592 aa 1 L2 -0.242400 - 2 C2 24.275 33.925 52.037 ab 1 L2 -0.027445 - 3 C3 25.174 34.148 53.078 ad 1 L2 0.211138 - 4 N1 24.853 33.926 54.378 ae 1 L2 -0.549441 - 5 C4 23.593 33.470 54.640 af 1 L2 0.598252 - 6 N2 22.648 33.237 53.687 ah 1 L2 -0.549441 - 7 C5 23.006 33.467 52.395 ai 1 L2 0.211138 - 8 C6 23.254 33.119 56.066 aj 1 L2 -0.022148 - 9 C7 24.247 33.109 57.060 ak 1 L2 -0.166094 - 10 C8 23.973 32.695 58.362 an 1 L2 -0.136070 - 11 C9 22.694 32.272 58.702 ao 1 L2 -0.191901 - 12 C10 21.673 32.288 57.749 ap 1 L2 0.087277 - 13 C11 20.257 31.871 58.148 aq 1 L2 0.029090 - 14 N3 19.932 30.472 57.811 av 1 L2 0.046509 - 15 N4 19.397 30.259 56.538 aw 1 L2 -0.388770 - 16 C12 19.069 29.083 56.099 ax 1 L2 0.212079 - 17 C13 19.327 27.971 57.005 ay 1 L2 -0.098211 - 18 C14 19.851 28.167 58.238 az 1 L2 -0.191981 - 19 C15 20.192 29.485 58.743 bb 1 L2 0.588316 - 20 O1 20.645 29.652 59.879 bc 1 L2 -0.639370 - 21 C16 18.474 28.871 54.753 bd 1 L2 0.118114 - 22 C17 18.036 27.613 54.306 bf 1 L2 -0.266032 - 23 C18 17.449 27.460 53.050 bg 1 L2 0.224367 - 24 F1 17.019 26.245 52.648 bh 1 L2 -0.160947 - 25 C19 17.297 28.562 52.211 bj 1 L2 -0.275278 - 26 C20 17.732 29.815 52.630 bk 1 L2 0.224367 - 27 F2 17.580 30.893 51.823 bl 1 L2 -0.160947 - 28 C21 18.317 29.967 53.886 bm 1 L2 -0.266032 - 29 C22 21.956 32.725 56.448 bn 1 L2 -0.225925 - 30 H1 24.119 33.509 49.919 bo 1 L2 0.084335 - 31 H2 25.726 34.012 50.440 bp 1 L2 0.084335 - 32 H3 24.430 35.205 50.313 bq 1 L2 0.084335 - 33 H4 26.175 34.502 52.878 bs 1 L2 0.059172 - 34 H5 22.248 33.281 51.644 bt 1 L2 0.059172 - 35 H6 25.261 33.401 56.819 bu 1 L2 0.166300 - 36 H7 24.763 32.694 59.100 bv 1 L2 0.147883 - 37 H8 22.492 31.927 59.708 bw 1 L2 0.145433 - 38 H9 20.095 32.073 59.209 bx 1 L2 0.081734 - 39 H10 19.544 32.531 57.646 by 1 L2 0.081734 - 40 H11 19.117 26.948 56.731 bz 1 L2 0.119320 - 41 H12 20.040 27.320 58.878 cb 1 L2 0.140456 - 42 H13 18.121 26.727 54.911 ci 1 L2 0.184936 - 43 H14 16.842 28.442 51.239 cj 1 L2 0.189668 - 44 H15 18.641 30.959 54.172 ck 1 L2 0.184936 - 45 H16 21.159 32.725 55.718 cm 1 L2 0.194039 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 5 6 1 - 11 5 8 1 - 12 6 7 2 - 13 7 34 1 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/leaprc_header deleted file mode 100644 index 410b3e6..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/leaprc_header +++ /dev/null @@ -1,48 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "N" "sp2" } - { "af" "C" "sp2" } - { "ah" "N" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp3" } - { "av" "N" "sp3" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "O" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "F" "sp3" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "F" "sp3" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/ligand.ac deleted file mode 100644 index ab60e23..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/ligand.ac +++ /dev/null @@ -1,95 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H16 C22 N4 O1 F2 -ATOM 1 C1 MOL 1 24.659 34.176 50.592 0.000000 c3 -ATOM 2 C2 MOL 1 24.275 33.925 52.037 0.000000 ca -ATOM 3 C3 MOL 1 25.174 34.148 53.078 0.000000 ca -ATOM 4 N1 MOL 1 24.853 33.926 54.378 0.000000 nb -ATOM 5 C4 MOL 1 23.593 33.470 54.640 0.000000 cp -ATOM 6 N2 MOL 1 22.648 33.237 53.687 0.000000 nb -ATOM 7 C5 MOL 1 23.006 33.467 52.395 0.000000 ca -ATOM 8 C6 MOL 1 23.254 33.119 56.066 0.000000 cp -ATOM 9 C7 MOL 1 24.247 33.109 57.060 0.000000 ca -ATOM 10 C8 MOL 1 23.973 32.695 58.362 0.000000 ca -ATOM 11 C9 MOL 1 22.694 32.272 58.702 0.000000 ca -ATOM 12 C10 MOL 1 21.673 32.288 57.749 0.000000 ca -ATOM 13 C11 MOL 1 20.257 31.871 58.148 0.000000 c3 -ATOM 14 N3 MOL 1 19.932 30.472 57.811 0.000000 n -ATOM 15 N4 MOL 1 19.397 30.259 56.538 0.000000 nc -ATOM 16 C12 MOL 1 19.069 29.083 56.099 0.000000 cd -ATOM 17 C13 MOL 1 19.327 27.971 57.005 0.000000 cd -ATOM 18 C14 MOL 1 19.851 28.167 58.238 0.000000 cc -ATOM 19 C15 MOL 1 20.192 29.485 58.743 0.000000 c -ATOM 20 O1 MOL 1 20.645 29.652 59.879 0.000000 o -ATOM 21 C16 MOL 1 18.474 28.871 54.753 0.000000 ca -ATOM 22 C17 MOL 1 18.036 27.613 54.306 0.000000 ca -ATOM 23 C18 MOL 1 17.449 27.460 53.050 0.000000 ca -ATOM 24 F1 MOL 1 17.019 26.245 52.648 0.000000 f -ATOM 25 C19 MOL 1 17.297 28.562 52.211 0.000000 ca -ATOM 26 C20 MOL 1 17.732 29.815 52.630 0.000000 ca -ATOM 27 F2 MOL 1 17.580 30.893 51.823 0.000000 f -ATOM 28 C21 MOL 1 18.317 29.967 53.886 0.000000 ca -ATOM 29 C22 MOL 1 21.956 32.725 56.448 0.000000 ca -ATOM 30 H1 MOL 1 24.119 33.509 49.919 0.000000 hc -ATOM 31 H2 MOL 1 25.726 34.012 50.440 0.000000 hc -ATOM 32 H3 MOL 1 24.430 35.205 50.313 0.000000 hc -ATOM 33 H4 MOL 1 26.175 34.502 52.878 0.000000 h4 -ATOM 34 H5 MOL 1 22.248 33.281 51.644 0.000000 h4 -ATOM 35 H6 MOL 1 25.261 33.401 56.819 0.000000 ha -ATOM 36 H7 MOL 1 24.763 32.694 59.100 0.000000 ha -ATOM 37 H8 MOL 1 22.492 31.927 59.708 0.000000 ha -ATOM 38 H9 MOL 1 20.095 32.073 59.209 0.000000 h1 -ATOM 39 H10 MOL 1 19.544 32.531 57.646 0.000000 h1 -ATOM 40 H11 MOL 1 19.117 26.948 56.731 0.000000 ha -ATOM 41 H12 MOL 1 20.040 27.320 58.878 0.000000 ha -ATOM 42 H13 MOL 1 18.121 26.727 54.911 0.000000 ha -ATOM 43 H14 MOL 1 16.842 28.442 51.239 0.000000 ha -ATOM 44 H15 MOL 1 18.641 30.959 54.172 0.000000 ha -ATOM 45 H16 MOL 1 21.159 32.725 55.718 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 7 C2 C3 -BOND 6 2 7 8 C2 C5 -BOND 7 3 4 8 C3 N1 -BOND 8 3 33 1 C3 H4 -BOND 9 4 5 7 N1 C4 -BOND 10 5 6 8 C4 N2 -BOND 11 5 8 1 C4 C6 -BOND 12 6 7 7 N2 C5 -BOND 13 7 34 1 C5 H5 -BOND 14 8 9 7 C6 C7 -BOND 15 8 29 8 C6 C22 -BOND 16 9 10 8 C7 C8 -BOND 17 9 35 1 C7 H6 -BOND 18 10 11 7 C8 C9 -BOND 19 10 36 1 C8 H7 -BOND 20 11 12 8 C9 C10 -BOND 21 11 37 1 C9 H8 -BOND 22 12 13 1 C10 C11 -BOND 23 12 29 7 C10 C22 -BOND 24 13 14 1 C11 N3 -BOND 25 13 38 1 C11 H9 -BOND 26 13 39 1 C11 H10 -BOND 27 14 15 1 N3 N4 -BOND 28 14 19 1 N3 C15 -BOND 29 15 16 2 N4 C12 -BOND 30 16 17 1 C12 C13 -BOND 31 16 21 1 C12 C16 -BOND 32 17 18 2 C13 C14 -BOND 33 17 40 1 C13 H11 -BOND 34 18 19 1 C14 C15 -BOND 35 18 41 1 C14 H12 -BOND 36 19 20 2 C15 O1 -BOND 37 21 22 7 C16 C17 -BOND 38 21 28 8 C16 C21 -BOND 39 22 23 8 C17 C18 -BOND 40 22 42 1 C17 H13 -BOND 41 23 24 1 C18 F1 -BOND 42 23 25 7 C18 C19 -BOND 43 25 26 8 C19 C20 -BOND 44 25 43 1 C19 H14 -BOND 45 26 27 1 C20 F2 -BOND 46 26 28 7 C20 C21 -BOND 47 28 44 1 C21 H15 -BOND 48 29 45 1 C22 H16 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/ligand.stxff deleted file mode 100644 index f052c68..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/ligand.stxff +++ /dev/null @@ -1,157 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm nb cp nb harmonic 125.790 110.000 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nb cp nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm cp nb cp nb amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum.frcmod deleted file mode 100644 index 2d26110..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum.frcmod +++ /dev/null @@ -1,360 +0,0 @@ -Force Field parameters of XWDNKEHWOTTWBY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 14.007 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 414.200 1.339 -ad-bs 390.100 1.089 -ae-af 414.700 1.339 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 414.200 1.339 -ai-bt 390.100 1.089 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bu 395.700 1.086 -an-ao 378.600 1.398 -an-bv 395.700 1.086 -ao-ap 378.600 1.398 -ao-bw 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-bx 375.900 1.097 -aq-by 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-bz 400.100 1.084 -az-bb 295.400 1.468 -az-cb 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-ci 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-ck 395.700 1.086 -bn-cm 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 65.600 120.770 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 86.800 122.940 -ab-ad-bs 48.600 120.340 -ab-ai-ah 86.800 122.940 -ab-ai-bt 48.600 120.340 -ad-ab-ai 68.800 120.020 -ad-ae-af 70.100 118.050 -ae-ad-bs 64.100 116.030 -ae-af-ah 110.000 125.790 -ae-af-aj 86.100 116.610 -af-ah-ai 70.100 118.050 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -ah-ai-bt 64.100 116.030 -aj-ak-an 68.400 120.690 -aj-ak-bu 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cm 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bv 48.700 119.880 -an-ak-bu 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bw 48.700 119.880 -ao-an-bv 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bw 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-bx 47.500 109.560 -ap-aq-by 47.500 109.560 -ap-bn-cm 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-bx 61.500 108.880 -av-aq-by 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-bz 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-cb 49.000 121.760 -az-ay-bz 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-cb 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-ci 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-ck 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-cj 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-cj 48.700 119.880 -bk-bm-ck 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -bx-aq-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -ab-ah-ai-bt 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bu 1.100000 180.000 2.0 -ak-ao-an-bv 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-bz 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-cj 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-ck 1.100000 180.000 2.0 -aj-ap-bn-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.89931 0.09410 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.42350 0.01610 -bt 1.42350 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum.mol2 deleted file mode 100644 index bf2e9d8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.659 34.176 50.592 aa 1 LIG -0.242400 - 2 C2 24.275 33.925 52.037 ab 1 LIG -0.027445 - 3 C3 25.174 34.148 53.078 ad 1 LIG 0.211138 - 4 N1 24.853 33.926 54.378 ae 1 LIG -0.549441 - 5 C4 23.593 33.470 54.640 af 1 LIG 0.598252 - 6 N2 22.648 33.237 53.687 ah 1 LIG -0.549441 - 7 C5 23.006 33.467 52.395 ai 1 LIG 0.211138 - 8 C6 23.254 33.119 56.066 aj 1 LIG -0.022148 - 9 C7 24.247 33.109 57.060 ak 1 LIG -0.166094 - 10 C8 23.973 32.695 58.362 an 1 LIG -0.136070 - 11 C9 22.694 32.272 58.702 ao 1 LIG -0.191901 - 12 C10 21.673 32.288 57.749 ap 1 LIG 0.087277 - 13 C11 20.257 31.871 58.148 aq 1 LIG 0.029090 - 14 N3 19.932 30.472 57.811 av 1 LIG 0.046509 - 15 N4 19.397 30.259 56.538 aw 1 LIG -0.388770 - 16 C12 19.069 29.083 56.099 ax 1 LIG 0.212079 - 17 C13 19.327 27.971 57.005 ay 1 LIG -0.098211 - 18 C14 19.851 28.167 58.238 az 1 LIG -0.191981 - 19 C15 20.192 29.485 58.743 bb 1 LIG 0.588316 - 20 O1 20.645 29.652 59.879 bc 1 LIG -0.639370 - 21 C16 18.474 28.871 54.753 bd 1 LIG 0.118114 - 22 C17 18.036 27.613 54.306 bf 1 LIG -0.266032 - 23 C18 17.449 27.460 53.050 bg 1 LIG 0.224367 - 24 F1 17.019 26.245 52.648 bh 1 LIG -0.160947 - 25 C19 17.297 28.562 52.211 bj 1 LIG -0.275278 - 26 C20 17.732 29.815 52.630 bk 1 LIG 0.224367 - 27 F2 17.580 30.893 51.823 bl 1 LIG -0.160947 - 28 C21 18.317 29.967 53.886 bm 1 LIG -0.266032 - 29 C22 21.956 32.725 56.448 bn 1 LIG -0.225925 - 30 H1 24.119 33.509 49.919 bo 1 LIG 0.084335 - 31 H2 25.726 34.012 50.440 bp 1 LIG 0.084335 - 32 H3 24.430 35.205 50.313 bq 1 LIG 0.084335 - 33 H4 26.175 34.502 52.878 bs 1 LIG 0.059172 - 34 H5 22.248 33.281 51.644 bt 1 LIG 0.059172 - 35 H6 25.261 33.401 56.819 bu 1 LIG 0.166300 - 36 H7 24.763 32.694 59.100 bv 1 LIG 0.147883 - 37 H8 22.492 31.927 59.708 bw 1 LIG 0.145433 - 38 H9 20.095 32.073 59.209 bx 1 LIG 0.081734 - 39 H10 19.544 32.531 57.646 by 1 LIG 0.081734 - 40 H11 19.117 26.948 56.731 bz 1 LIG 0.119320 - 41 H12 20.040 27.320 58.878 cb 1 LIG 0.140456 - 42 H13 18.121 26.727 54.911 ci 1 LIG 0.184936 - 43 H14 16.842 28.442 51.239 cj 1 LIG 0.189668 - 44 H15 18.641 30.959 54.172 ck 1 LIG 0.184936 - 45 H16 21.159 32.725 55.718 cm 1 LIG 0.194039 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 5 6 1 - 11 5 8 1 - 12 6 7 2 - 13 7 34 1 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum_gaff.frcmod deleted file mode 100644 index 2d26110..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum_gaff.frcmod +++ /dev/null @@ -1,360 +0,0 @@ -Force Field parameters of XWDNKEHWOTTWBY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 14.007 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 414.200 1.339 -ad-bs 390.100 1.089 -ae-af 414.700 1.339 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 414.200 1.339 -ai-bt 390.100 1.089 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bu 395.700 1.086 -an-ao 378.600 1.398 -an-bv 395.700 1.086 -ao-ap 378.600 1.398 -ao-bw 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-bx 375.900 1.097 -aq-by 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-bz 400.100 1.084 -az-bb 295.400 1.468 -az-cb 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-ci 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-ck 395.700 1.086 -bn-cm 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 65.600 120.770 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 86.800 122.940 -ab-ad-bs 48.600 120.340 -ab-ai-ah 86.800 122.940 -ab-ai-bt 48.600 120.340 -ad-ab-ai 68.800 120.020 -ad-ae-af 70.100 118.050 -ae-ad-bs 64.100 116.030 -ae-af-ah 110.000 125.790 -ae-af-aj 86.100 116.610 -af-ah-ai 70.100 118.050 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -ah-ai-bt 64.100 116.030 -aj-ak-an 68.400 120.690 -aj-ak-bu 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cm 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bv 48.700 119.880 -an-ak-bu 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bw 48.700 119.880 -ao-an-bv 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bw 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-bx 47.500 109.560 -ap-aq-by 47.500 109.560 -ap-bn-cm 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-bx 61.500 108.880 -av-aq-by 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-bz 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-cb 49.000 121.760 -az-ay-bz 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-cb 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-ci 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-ck 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-cj 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-cj 48.700 119.880 -bk-bm-ck 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -bx-aq-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -ab-ah-ai-bt 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bu 1.100000 180.000 2.0 -ak-ao-an-bv 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-bz 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-cj 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-ck 1.100000 180.000 2.0 -aj-ap-bn-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.89931 0.09410 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.42350 0.01610 -bt 1.42350 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum_stxat.mol2 deleted file mode 100644 index fceb412..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum_stxat.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.659 34.176 50.592 c3 1 LIG -0.242400 - 2 C2 24.275 33.925 52.037 ca 1 LIG -0.027445 - 3 C3 25.174 34.148 53.078 ca 1 LIG 0.211138 - 4 N1 24.853 33.926 54.378 nb 1 LIG -0.549441 - 5 C4 23.593 33.470 54.640 cp 1 LIG 0.598252 - 6 N2 22.648 33.237 53.687 nb 1 LIG -0.549441 - 7 C5 23.006 33.467 52.395 ca 1 LIG 0.211138 - 8 C6 23.254 33.119 56.066 cp 1 LIG -0.022148 - 9 C7 24.247 33.109 57.060 ca 1 LIG -0.166094 - 10 C8 23.973 32.695 58.362 ca 1 LIG -0.136070 - 11 C9 22.694 32.272 58.702 ca 1 LIG -0.191901 - 12 C10 21.673 32.288 57.749 ca 1 LIG 0.087277 - 13 C11 20.257 31.871 58.148 c3 1 LIG 0.029090 - 14 N3 19.932 30.472 57.811 n 1 LIG 0.046509 - 15 N4 19.397 30.259 56.538 nc 1 LIG -0.388770 - 16 C12 19.069 29.083 56.099 cd 1 LIG 0.212079 - 17 C13 19.327 27.971 57.005 cd 1 LIG -0.098211 - 18 C14 19.851 28.167 58.238 cc 1 LIG -0.191981 - 19 C15 20.192 29.485 58.743 c 1 LIG 0.588316 - 20 O1 20.645 29.652 59.879 o 1 LIG -0.639370 - 21 C16 18.474 28.871 54.753 ca 1 LIG 0.118114 - 22 C17 18.036 27.613 54.306 ca 1 LIG -0.266032 - 23 C18 17.449 27.460 53.050 ca 1 LIG 0.224367 - 24 F1 17.019 26.245 52.648 f 1 LIG -0.160947 - 25 C19 17.297 28.562 52.211 ca 1 LIG -0.275278 - 26 C20 17.732 29.815 52.630 ca 1 LIG 0.224367 - 27 F2 17.580 30.893 51.823 f 1 LIG -0.160947 - 28 C21 18.317 29.967 53.886 ca 1 LIG -0.266032 - 29 C22 21.956 32.725 56.448 ca 1 LIG -0.225925 - 30 H1 24.119 33.509 49.919 hc 1 LIG 0.084335 - 31 H2 25.726 34.012 50.440 hc 1 LIG 0.084335 - 32 H3 24.430 35.205 50.313 hc 1 LIG 0.084335 - 33 H4 26.175 34.502 52.878 h4 1 LIG 0.059172 - 34 H5 22.248 33.281 51.644 h4 1 LIG 0.059172 - 35 H6 25.261 33.401 56.819 ha 1 LIG 0.166300 - 36 H7 24.763 32.694 59.100 ha 1 LIG 0.147883 - 37 H8 22.492 31.927 59.708 ha 1 LIG 0.145433 - 38 H9 20.095 32.073 59.209 h1 1 LIG 0.081734 - 39 H10 19.544 32.531 57.646 h1 1 LIG 0.081734 - 40 H11 19.117 26.948 56.731 ha 1 LIG 0.119320 - 41 H12 20.040 27.320 58.878 ha 1 LIG 0.140456 - 42 H13 18.121 26.727 54.911 ha 1 LIG 0.184936 - 43 H14 16.842 28.442 51.239 ha 1 LIG 0.189668 - 44 H15 18.641 30.959 54.172 ha 1 LIG 0.184936 - 45 H16 21.159 32.725 55.718 ha 1 LIG 0.194039 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 5 6 1 - 11 5 8 1 - 12 6 7 2 - 13 7 34 1 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum_sybyl.mol2 deleted file mode 100644 index 273c5a6..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402754-40/vacuum_sybyl.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.659 34.176 50.592 C.aa 1 LIG -0.242400 - 2 C2 24.275 33.925 52.037 C.ab 1 LIG -0.027445 - 3 C3 25.174 34.148 53.078 C.ad 1 LIG 0.211138 - 4 N1 24.853 33.926 54.378 N.ae 1 LIG -0.549441 - 5 C4 23.593 33.470 54.640 C.af 1 LIG 0.598252 - 6 N2 22.648 33.237 53.687 N.ah 1 LIG -0.549441 - 7 C5 23.006 33.467 52.395 C.ai 1 LIG 0.211138 - 8 C6 23.254 33.119 56.066 C.aj 1 LIG -0.022148 - 9 C7 24.247 33.109 57.060 C.ak 1 LIG -0.166094 - 10 C8 23.973 32.695 58.362 C.an 1 LIG -0.136070 - 11 C9 22.694 32.272 58.702 C.ao 1 LIG -0.191901 - 12 C10 21.673 32.288 57.749 C.ap 1 LIG 0.087277 - 13 C11 20.257 31.871 58.148 C.aq 1 LIG 0.029090 - 14 N3 19.932 30.472 57.811 N.av 1 LIG 0.046509 - 15 N4 19.397 30.259 56.538 N.aw 1 LIG -0.388770 - 16 C12 19.069 29.083 56.099 C.ax 1 LIG 0.212079 - 17 C13 19.327 27.971 57.005 C.ay 1 LIG -0.098211 - 18 C14 19.851 28.167 58.238 C.az 1 LIG -0.191981 - 19 C15 20.192 29.485 58.743 C.bb 1 LIG 0.588316 - 20 O1 20.645 29.652 59.879 O.bc 1 LIG -0.639370 - 21 C16 18.474 28.871 54.753 C.bd 1 LIG 0.118114 - 22 C17 18.036 27.613 54.306 C.bf 1 LIG -0.266032 - 23 C18 17.449 27.460 53.050 C.bg 1 LIG 0.224367 - 24 F1 17.019 26.245 52.648 F.bh 1 LIG -0.160947 - 25 C19 17.297 28.562 52.211 C.bj 1 LIG -0.275278 - 26 C20 17.732 29.815 52.630 C.bk 1 LIG 0.224367 - 27 F2 17.580 30.893 51.823 F.bl 1 LIG -0.160947 - 28 C21 18.317 29.967 53.886 C.bm 1 LIG -0.266032 - 29 C22 21.956 32.725 56.448 C.bn 1 LIG -0.225925 - 30 H1 24.119 33.509 49.919 H.bo 1 LIG 0.084335 - 31 H2 25.726 34.012 50.440 H.bp 1 LIG 0.084335 - 32 H3 24.430 35.205 50.313 H.bq 1 LIG 0.084335 - 33 H4 26.175 34.502 52.878 H.bs 1 LIG 0.059172 - 34 H5 22.248 33.281 51.644 H.bt 1 LIG 0.059172 - 35 H6 25.261 33.401 56.819 H.bu 1 LIG 0.166300 - 36 H7 24.763 32.694 59.100 H.bv 1 LIG 0.147883 - 37 H8 22.492 31.927 59.708 H.bw 1 LIG 0.145433 - 38 H9 20.095 32.073 59.209 H.bx 1 LIG 0.081734 - 39 H10 19.544 32.531 57.646 H.by 1 LIG 0.081734 - 40 H11 19.117 26.948 56.731 H.bz 1 LIG 0.119320 - 41 H12 20.040 27.320 58.878 H.cb 1 LIG 0.140456 - 42 H13 18.121 26.727 54.911 H.ci 1 LIG 0.184936 - 43 H14 16.842 28.442 51.239 H.cj 1 LIG 0.189668 - 44 H15 18.641 30.959 54.172 H.ck 1 LIG 0.184936 - 45 H16 21.159 32.725 55.718 H.cm 1 LIG 0.194039 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 5 6 1 - 11 5 8 1 - 12 6 7 2 - 13 7 34 1 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L1.frcmod deleted file mode 100644 index 9bcc500..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L1.frcmod +++ /dev/null @@ -1,361 +0,0 @@ -Force Field parameters of DALKKQZTVMLVDE-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 14.007 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 414.200 1.339 -ad-ae 378.600 1.398 -ad-bs 395.700 1.086 -ae-af 368.400 1.406 -ae-bt 395.700 1.086 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 327.200 1.333 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bu 395.700 1.086 -an-ao 378.600 1.398 -an-bv 395.700 1.086 -ao-ap 378.600 1.398 -ao-bw 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-bx 375.900 1.097 -aq-by 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-bz 400.100 1.084 -az-bb 295.400 1.468 -az-cb 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-ci 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-ck 395.700 1.086 -bn-cm 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 84.900 116.680 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 68.800 120.020 -ab-ad-bs 48.700 119.880 -ab-ai-ah 87.200 120.050 -ad-ab-ai 86.800 122.940 -ad-ae-af 68.400 120.690 -ad-ae-bt 48.700 119.880 -ae-ad-bs 48.700 119.880 -ae-af-ah 87.100 121.620 -ae-af-aj 66.100 121.110 -af-ae-bt 48.500 119.860 -af-ah-ai 86.900 120.960 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -aj-ak-an 68.400 120.690 -aj-ak-bu 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cm 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bv 48.700 119.880 -an-ak-bu 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bw 48.700 119.880 -ao-an-bv 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bw 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-bx 47.500 109.560 -ap-aq-by 47.500 109.560 -ap-bn-cm 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-bx 61.500 108.880 -av-aq-by 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-bz 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-cb 49.000 121.760 -az-ay-bz 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-cb 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-ci 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-ck 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-cj 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-cj 48.700 119.880 -bk-bm-ck 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -bx-aq-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bu 1.100000 180.000 2.0 -ak-ao-an-bv 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-bz 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-cj 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-ck 1.100000 180.000 2.0 -aj-ap-bn-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.89931 0.09410 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L1.mol2 deleted file mode 100644 index 77325ca..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L1.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -L1 -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.927 34.039 50.796 aa 1 L1 -0.298906 - 2 C2 24.329 33.797 52.168 ab 1 L1 0.384781 - 3 C3 23.050 33.269 52.334 ad 1 L1 -0.214000 - 4 C4 22.604 33.041 53.635 ae 1 L1 -0.218783 - 5 C5 23.454 33.356 54.706 af 1 L1 0.421853 - 6 N1 24.675 33.919 54.470 ah 1 L1 -0.312634 - 7 N2 25.118 34.128 53.221 ai 1 L1 -0.280967 - 8 C6 23.124 33.026 56.134 aj 1 L1 -0.020692 - 9 C7 24.121 33.030 57.124 ak 1 L1 -0.166382 - 10 C8 23.847 32.642 58.433 an 1 L1 -0.135170 - 11 C9 22.570 32.217 58.776 ao 1 L1 -0.193165 - 12 C10 21.553 32.208 57.823 ap 1 L1 0.085122 - 13 C11 20.150 31.747 58.204 aq 1 L1 0.031514 - 14 N3 19.885 30.340 57.854 av 1 L1 0.045000 - 15 N4 19.413 30.109 56.560 aw 1 L1 -0.387560 - 16 C12 19.157 28.918 56.118 ax 1 L1 0.213334 - 17 C13 19.406 27.820 57.038 ay 1 L1 -0.097310 - 18 C14 19.887 28.035 58.282 az 1 L1 -0.193234 - 19 C15 20.185 29.364 58.785 bb 1 L1 0.589040 - 20 O1 20.646 29.545 59.914 bc 1 L1 -0.649793 - 21 C16 18.646 28.660 54.751 bd 1 L1 0.117775 - 22 C17 17.944 27.485 54.430 bf 1 L1 -0.265630 - 23 C18 17.473 27.261 53.136 bg 1 L1 0.224953 - 24 F1 16.794 26.129 52.853 bh 1 L1 -0.159794 - 25 C19 17.709 28.202 52.138 bj 1 L1 -0.274390 - 26 C20 18.402 29.373 52.434 bk 1 L1 0.224953 - 27 F2 18.624 30.291 51.468 bl 1 L1 -0.159794 - 28 C21 18.869 29.601 53.729 bm 1 L1 -0.265630 - 29 C22 21.829 32.635 56.519 bn 1 L1 -0.234821 - 30 H1 25.040 35.110 50.622 bo 1 L1 0.091698 - 31 H2 24.296 33.627 50.004 bp 1 L1 0.091698 - 32 H3 25.912 33.571 50.717 bq 1 L1 0.091698 - 33 H4 22.421 33.032 51.486 bs 1 L1 0.142212 - 34 H5 21.634 32.592 53.776 bt 1 L1 0.152562 - 35 H6 25.135 33.318 56.888 bu 1 L1 0.169228 - 36 H7 24.633 32.658 59.174 bv 1 L1 0.148306 - 37 H8 22.365 31.890 59.786 bw 1 L1 0.143755 - 38 H9 19.976 31.931 59.271 bx 1 L1 0.079639 - 39 H10 19.418 32.385 57.706 by 1 L1 0.079639 - 40 H11 19.230 26.794 56.755 bz 1 L1 0.120751 - 41 H12 20.078 27.198 58.935 cb 1 L1 0.139501 - 42 H13 17.740 26.727 55.173 ci 1 L1 0.185311 - 43 H14 17.358 28.020 51.133 cj 1 L1 0.191070 - 44 H15 19.408 30.514 53.926 ck 1 L1 0.185311 - 45 H16 21.023 32.625 55.802 cm 1 L1 0.177950 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L2.frcmod deleted file mode 100644 index 9bcc500..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L2.frcmod +++ /dev/null @@ -1,361 +0,0 @@ -Force Field parameters of DALKKQZTVMLVDE-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 14.007 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 414.200 1.339 -ad-ae 378.600 1.398 -ad-bs 395.700 1.086 -ae-af 368.400 1.406 -ae-bt 395.700 1.086 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 327.200 1.333 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bu 395.700 1.086 -an-ao 378.600 1.398 -an-bv 395.700 1.086 -ao-ap 378.600 1.398 -ao-bw 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-bx 375.900 1.097 -aq-by 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-bz 400.100 1.084 -az-bb 295.400 1.468 -az-cb 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-ci 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-ck 395.700 1.086 -bn-cm 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 84.900 116.680 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 68.800 120.020 -ab-ad-bs 48.700 119.880 -ab-ai-ah 87.200 120.050 -ad-ab-ai 86.800 122.940 -ad-ae-af 68.400 120.690 -ad-ae-bt 48.700 119.880 -ae-ad-bs 48.700 119.880 -ae-af-ah 87.100 121.620 -ae-af-aj 66.100 121.110 -af-ae-bt 48.500 119.860 -af-ah-ai 86.900 120.960 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -aj-ak-an 68.400 120.690 -aj-ak-bu 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cm 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bv 48.700 119.880 -an-ak-bu 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bw 48.700 119.880 -ao-an-bv 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bw 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-bx 47.500 109.560 -ap-aq-by 47.500 109.560 -ap-bn-cm 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-bx 61.500 108.880 -av-aq-by 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-bz 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-cb 49.000 121.760 -az-ay-bz 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-cb 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-ci 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-ck 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-cj 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-cj 48.700 119.880 -bk-bm-ck 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -bx-aq-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bu 1.100000 180.000 2.0 -ak-ao-an-bv 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-bz 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-cj 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-ck 1.100000 180.000 2.0 -aj-ap-bn-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.89931 0.09410 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L2.mol2 deleted file mode 100644 index 84a4a39..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/L2.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -L2 -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.927 34.039 50.796 aa 1 L2 -0.298906 - 2 C2 24.329 33.797 52.168 ab 1 L2 0.384781 - 3 C3 23.050 33.269 52.334 ad 1 L2 -0.214000 - 4 C4 22.604 33.041 53.635 ae 1 L2 -0.218783 - 5 C5 23.454 33.356 54.706 af 1 L2 0.421853 - 6 N1 24.675 33.919 54.470 ah 1 L2 -0.312634 - 7 N2 25.118 34.128 53.221 ai 1 L2 -0.280967 - 8 C6 23.124 33.026 56.134 aj 1 L2 -0.020692 - 9 C7 24.121 33.030 57.124 ak 1 L2 -0.166382 - 10 C8 23.847 32.642 58.433 an 1 L2 -0.135170 - 11 C9 22.570 32.217 58.776 ao 1 L2 -0.193165 - 12 C10 21.553 32.208 57.823 ap 1 L2 0.085122 - 13 C11 20.150 31.747 58.204 aq 1 L2 0.031514 - 14 N3 19.885 30.340 57.854 av 1 L2 0.045000 - 15 N4 19.413 30.109 56.560 aw 1 L2 -0.387560 - 16 C12 19.157 28.918 56.118 ax 1 L2 0.213334 - 17 C13 19.406 27.820 57.038 ay 1 L2 -0.097310 - 18 C14 19.887 28.035 58.282 az 1 L2 -0.193234 - 19 C15 20.185 29.364 58.785 bb 1 L2 0.589040 - 20 O1 20.646 29.545 59.914 bc 1 L2 -0.649793 - 21 C16 18.646 28.660 54.751 bd 1 L2 0.117775 - 22 C17 17.944 27.485 54.430 bf 1 L2 -0.265630 - 23 C18 17.473 27.261 53.136 bg 1 L2 0.224953 - 24 F1 16.794 26.129 52.853 bh 1 L2 -0.159794 - 25 C19 17.709 28.202 52.138 bj 1 L2 -0.274390 - 26 C20 18.402 29.373 52.434 bk 1 L2 0.224953 - 27 F2 18.624 30.291 51.468 bl 1 L2 -0.159794 - 28 C21 18.869 29.601 53.729 bm 1 L2 -0.265630 - 29 C22 21.829 32.635 56.519 bn 1 L2 -0.234821 - 30 H1 25.040 35.110 50.622 bo 1 L2 0.091698 - 31 H2 24.296 33.627 50.004 bp 1 L2 0.091698 - 32 H3 25.912 33.571 50.717 bq 1 L2 0.091698 - 33 H4 22.421 33.032 51.486 bs 1 L2 0.142212 - 34 H5 21.634 32.592 53.776 bt 1 L2 0.152562 - 35 H6 25.135 33.318 56.888 bu 1 L2 0.169228 - 36 H7 24.633 32.658 59.174 bv 1 L2 0.148306 - 37 H8 22.365 31.890 59.786 bw 1 L2 0.143755 - 38 H9 19.976 31.931 59.271 bx 1 L2 0.079639 - 39 H10 19.418 32.385 57.706 by 1 L2 0.079639 - 40 H11 19.230 26.794 56.755 bz 1 L2 0.120751 - 41 H12 20.078 27.198 58.935 cb 1 L2 0.139501 - 42 H13 17.740 26.727 55.173 ci 1 L2 0.185311 - 43 H14 17.358 28.020 51.133 cj 1 L2 0.191070 - 44 H15 19.408 30.514 53.926 ck 1 L2 0.185311 - 45 H16 21.023 32.625 55.802 cm 1 L2 0.177950 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/leaprc_header deleted file mode 100644 index 5445af9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/leaprc_header +++ /dev/null @@ -1,48 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "N" "sp2" } - { "ai" "N" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp3" } - { "av" "N" "sp3" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "O" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "F" "sp3" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "F" "sp3" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/ligand.ac deleted file mode 100644 index a09a454..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/ligand.ac +++ /dev/null @@ -1,95 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H16 C22 N4 O1 F2 -ATOM 1 C1 MOL 1 24.927 34.039 50.796 0.000000 c3 -ATOM 2 C2 MOL 1 24.329 33.797 52.168 0.000000 ca -ATOM 3 C3 MOL 1 23.050 33.269 52.334 0.000000 ca -ATOM 4 C4 MOL 1 22.604 33.041 53.635 0.000000 ca -ATOM 5 C5 MOL 1 23.454 33.356 54.706 0.000000 cp -ATOM 6 N1 MOL 1 24.675 33.919 54.470 0.000000 nb -ATOM 7 N2 MOL 1 25.118 34.128 53.221 0.000000 nb -ATOM 8 C6 MOL 1 23.124 33.026 56.134 0.000000 cp -ATOM 9 C7 MOL 1 24.121 33.030 57.124 0.000000 ca -ATOM 10 C8 MOL 1 23.847 32.642 58.433 0.000000 ca -ATOM 11 C9 MOL 1 22.570 32.217 58.776 0.000000 ca -ATOM 12 C10 MOL 1 21.553 32.208 57.823 0.000000 ca -ATOM 13 C11 MOL 1 20.150 31.747 58.204 0.000000 c3 -ATOM 14 N3 MOL 1 19.885 30.340 57.854 0.000000 n -ATOM 15 N4 MOL 1 19.413 30.109 56.560 0.000000 nc -ATOM 16 C12 MOL 1 19.157 28.918 56.118 0.000000 cd -ATOM 17 C13 MOL 1 19.406 27.820 57.038 0.000000 cd -ATOM 18 C14 MOL 1 19.887 28.035 58.282 0.000000 cc -ATOM 19 C15 MOL 1 20.185 29.364 58.785 0.000000 c -ATOM 20 O1 MOL 1 20.646 29.545 59.914 0.000000 o -ATOM 21 C16 MOL 1 18.646 28.660 54.751 0.000000 ca -ATOM 22 C17 MOL 1 17.944 27.485 54.430 0.000000 ca -ATOM 23 C18 MOL 1 17.473 27.261 53.136 0.000000 ca -ATOM 24 F1 MOL 1 16.794 26.129 52.853 0.000000 f -ATOM 25 C19 MOL 1 17.709 28.202 52.138 0.000000 ca -ATOM 26 C20 MOL 1 18.402 29.373 52.434 0.000000 ca -ATOM 27 F2 MOL 1 18.624 30.291 51.468 0.000000 f -ATOM 28 C21 MOL 1 18.869 29.601 53.729 0.000000 ca -ATOM 29 C22 MOL 1 21.829 32.635 56.519 0.000000 ca -ATOM 30 H1 MOL 1 25.040 35.110 50.622 0.000000 hc -ATOM 31 H2 MOL 1 24.296 33.627 50.004 0.000000 hc -ATOM 32 H3 MOL 1 25.912 33.571 50.717 0.000000 hc -ATOM 33 H4 MOL 1 22.421 33.032 51.486 0.000000 ha -ATOM 34 H5 MOL 1 21.634 32.592 53.776 0.000000 ha -ATOM 35 H6 MOL 1 25.135 33.318 56.888 0.000000 ha -ATOM 36 H7 MOL 1 24.633 32.658 59.174 0.000000 ha -ATOM 37 H8 MOL 1 22.365 31.890 59.786 0.000000 ha -ATOM 38 H9 MOL 1 19.976 31.931 59.271 0.000000 h1 -ATOM 39 H10 MOL 1 19.418 32.385 57.706 0.000000 h1 -ATOM 40 H11 MOL 1 19.230 26.794 56.755 0.000000 ha -ATOM 41 H12 MOL 1 20.078 27.198 58.935 0.000000 ha -ATOM 42 H13 MOL 1 17.740 26.727 55.173 0.000000 ha -ATOM 43 H14 MOL 1 17.358 28.020 51.133 0.000000 ha -ATOM 44 H15 MOL 1 19.408 30.514 53.926 0.000000 ha -ATOM 45 H16 MOL 1 21.023 32.625 55.802 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 7 C2 C3 -BOND 6 2 7 8 C2 N2 -BOND 7 3 4 8 C3 C4 -BOND 8 3 33 1 C3 H4 -BOND 9 4 5 7 C4 C5 -BOND 10 4 34 1 C4 H5 -BOND 11 5 6 8 C5 N1 -BOND 12 5 8 1 C5 C6 -BOND 13 6 7 7 N1 N2 -BOND 14 8 9 7 C6 C7 -BOND 15 8 29 8 C6 C22 -BOND 16 9 10 8 C7 C8 -BOND 17 9 35 1 C7 H6 -BOND 18 10 11 7 C8 C9 -BOND 19 10 36 1 C8 H7 -BOND 20 11 12 8 C9 C10 -BOND 21 11 37 1 C9 H8 -BOND 22 12 13 1 C10 C11 -BOND 23 12 29 7 C10 C22 -BOND 24 13 14 1 C11 N3 -BOND 25 13 38 1 C11 H9 -BOND 26 13 39 1 C11 H10 -BOND 27 14 15 1 N3 N4 -BOND 28 14 19 1 N3 C15 -BOND 29 15 16 2 N4 C12 -BOND 30 16 17 1 C12 C13 -BOND 31 16 21 1 C12 C16 -BOND 32 17 18 2 C13 C14 -BOND 33 17 40 1 C13 H11 -BOND 34 18 19 1 C14 C15 -BOND 35 18 41 1 C14 H12 -BOND 36 19 20 2 C15 O1 -BOND 37 21 22 7 C16 C17 -BOND 38 21 28 8 C16 C21 -BOND 39 22 23 8 C17 C18 -BOND 40 22 42 1 C17 H13 -BOND 41 23 24 1 C18 F1 -BOND 42 23 25 7 C18 C19 -BOND 43 25 26 8 C19 C20 -BOND 44 25 43 1 C19 H14 -BOND 45 26 27 1 C20 F2 -BOND 46 26 28 7 C20 C21 -BOND 47 28 44 1 C21 H15 -BOND 48 29 45 1 C22 H16 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/ligand.stxff deleted file mode 100644 index ce8c3f8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/ligand.stxff +++ /dev/null @@ -1,159 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan - -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm nb nb harmonic 1.333 327.20 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm c3 ca nb harmonic 116.680 84.900 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca nb nb harmonic 120.050 87.200 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm ca cp nb harmonic 121.620 87.100 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm cp nb nb harmonic 120.960 86.900 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca nb nb amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb nb amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cp nb nb amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cp cp ca amber 0.0000 0.7950 0.0000 0.0000 gaff nan nan -dihedralterm ca nb nb cp amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb nb amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca nb amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan - -improperterm c3 ca ca nb amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca cp cp nb amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/reversed_L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/reversed_L2.frcmod deleted file mode 100644 index e84370f..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/reversed_L2.frcmod +++ /dev/null @@ -1,361 +0,0 @@ -Force Field parameters mi DALKKQZTVMLVDE-UHFFFAOYSA-N from ffengine -MASS -zz 12.011 -zy 12.011 -zw 12.011 -zv 12.011 -zu 12.011 -zs 14.007 -zr 14.007 -zq 12.011 -zp 12.011 -zo 12.011 -zm 12.011 -zl 12.011 -zk 12.011 -zg 14.007 -zf 14.007 -ze 12.011 -zd 12.011 -zc 12.011 -za 12.011 -yz 15.999 -yy 12.011 -yw 12.011 -yv 12.011 -yu 18.988 -ys 12.011 -yr 12.011 -yq 18.988 -yp 12.011 -yo 12.011 -yn 1.008 -ym 1.008 -yl 1.008 -yk 1.008 -yj 1.008 -yi 1.008 -yh 1.008 -yg 1.008 -yf 1.008 -ye 1.008 -yd 1.008 -yc 1.008 -yb 1.008 -ya 1.008 -xz 1.008 -xy 1.008 - -BOND -zz-zy 250.300 1.516 -zz-yn 375.900 1.097 -zz-ym 375.900 1.097 -zz-yl 375.900 1.097 -zy-zw 378.600 1.398 -zy-zr 414.200 1.339 -zw-zv 378.600 1.398 -zw-yk 395.700 1.086 -zv-zu 368.400 1.406 -zv-yj 395.700 1.086 -zu-zs 414.700 1.339 -zu-zq 277.600 1.485 -zs-zr 327.200 1.333 -zq-zp 368.400 1.406 -zq-yo 368.400 1.406 -zp-zo 378.600 1.398 -zp-yi 395.700 1.086 -zo-zm 378.600 1.398 -zo-yh 395.700 1.086 -zm-zl 378.600 1.398 -zm-yg 395.700 1.086 -zl-zk 250.300 1.516 -zl-yo 378.600 1.398 -zk-zg 263.800 1.462 -zk-yf 375.900 1.097 -zk-ye 375.900 1.097 -zg-zf 295.900 1.360 -zg-za 356.200 1.379 -zf-ze 450.700 1.317 -ze-zd 340.200 1.428 -ze-yy 308.200 1.456 -zd-zc 416.100 1.373 -zd-yd 400.100 1.084 -zc-za 295.400 1.468 -zc-yc 400.100 1.084 -za-yz 652.600 1.218 -yy-yw 378.600 1.398 -yy-yp 378.600 1.398 -yw-yv 378.600 1.398 -yw-yb 395.700 1.086 -yv-yu 353.600 1.349 -yv-ys 378.600 1.398 -ys-yr 378.600 1.398 -ys-ya 395.700 1.086 -yr-yq 353.600 1.349 -yr-yp 378.600 1.398 -yp-xz 395.700 1.086 -yo-xy 395.700 1.086 - -ANGLE -zz-zy-zw 65.600 120.770 -zz-zy-zr 84.900 116.680 -zy-zz-yn 47.300 110.470 -zy-zz-ym 47.300 110.470 -zy-zz-yl 47.300 110.470 -zy-zw-zv 68.800 120.020 -zy-zw-yk 48.700 119.880 -zy-zr-zs 87.200 120.050 -zw-zy-zr 86.800 122.940 -zw-zv-zu 68.400 120.690 -zw-zv-yj 48.700 119.880 -zv-zw-yk 48.700 119.880 -zv-zu-zs 87.100 121.620 -zv-zu-zq 66.100 121.110 -zu-zv-yj 48.500 119.860 -zu-zs-zr 86.900 120.960 -zu-zq-zp 66.100 121.110 -zu-zq-yo 66.100 121.110 -zs-zu-zq 86.100 116.610 -zq-zp-zo 68.400 120.690 -zq-zp-yi 48.500 119.860 -zq-yo-zl 68.400 120.690 -zq-yo-xy 48.500 119.860 -zp-zq-yo 68.900 118.380 -zp-zo-zm 68.800 120.020 -zp-zo-yh 48.700 119.880 -zo-zp-yi 48.700 119.880 -zo-zm-zl 68.800 120.020 -zo-zm-yg 48.700 119.880 -zm-zo-yh 48.700 119.880 -zm-zl-zk 65.600 120.770 -zm-zl-yo 68.800 120.020 -zl-zm-yg 48.700 119.880 -zl-zk-zg 83.500 112.380 -zl-zk-yf 47.500 109.560 -zl-zk-ye 47.500 109.560 -zl-yo-xy 48.700 119.880 -zk-zl-yo 65.600 120.770 -zk-zg-zf 84.100 115.280 -zk-zg-za 65.300 120.690 -zg-zk-yf 61.500 108.880 -zg-zk-ye 61.500 108.880 -zg-zf-ze 88.100 117.190 -zg-za-zc 87.100 112.700 -zg-za-yz 113.800 123.050 -zf-zg-za 83.500 124.860 -zf-ze-zd 90.300 112.560 -zf-ze-yy 85.300 123.240 -ze-zd-zc 70.300 114.190 -ze-zd-yd 47.600 121.070 -ze-yy-yw 67.100 120.790 -ze-yy-yp 67.100 120.790 -zd-ze-yy 69.300 111.040 -zd-zc-za 67.200 121.350 -zd-zc-yc 49.000 121.760 -zc-zd-yd 49.000 121.760 -zc-za-yz 86.700 123.930 -za-zc-yc 47.400 116.640 -yy-yw-yv 68.800 120.020 -yy-yw-yb 48.700 119.880 -yy-yp-yr 68.800 120.020 -yy-yp-xz 48.700 119.880 -yw-yy-yp 68.800 120.020 -yw-yv-yu 89.300 118.960 -yw-yv-ys 68.800 120.020 -yv-yw-yb 48.700 119.880 -yv-ys-yr 68.800 120.020 -yv-ys-ya 48.700 119.880 -yu-yv-ys 89.300 118.960 -ys-yr-yq 89.300 118.960 -ys-yr-yp 68.800 120.020 -yr-ys-ya 48.700 119.880 -yr-yp-xz 48.700 119.880 -yq-yr-yp 89.300 118.960 -yn-zz-ym 39.000 107.580 -yn-zz-yl 39.000 107.580 -ym-zz-yl 39.000 107.580 -yf-zk-ye 38.800 108.460 - -DIHE -zz-zy-zw-zv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zz-zy-zw-yk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zz-zy-zr-zs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zy-zw-zv-zu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zy-zw-zv-yj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zy-zr-zs-zu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zw-zy-zz-yn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zw-zy-zz-ym 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zw-zy-zz-yl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zw-zy-zr-zs 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zw-zv-zu-zs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zw-zv-zu-zq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zv-zw-zy-zr 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zv-zu-zs-zr 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zv-zu-zq-zp 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zv-zu-zq-yo 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zu-zv-zw-yk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zu-zq-zp-zo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zu-zq-zp-yi 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zu-zq-yo-zl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zu-zq-yo-xy 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zs-zu-zv-yj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zs-zu-zq-zp 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zs-zu-zq-yo 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zr-zy-zz-yn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zr-zy-zz-ym 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zr-zy-zz-yl 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zr-zy-zw-yk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zr-zs-zu-zq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zq-zu-zv-yj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zq-zp-zo-zm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zq-zp-zo-yh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zq-yo-zl-zm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zq-yo-zl-zk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zp-zq-yo-zl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zp-zq-yo-xy 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zp-zo-zm-zl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zp-zo-zm-yg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zo-zp-zq-yo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zo-zm-zl-zk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zo-zm-zl-yo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zm-zo-zp-yi 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zm-zl-zk-zg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zm-zl-zk-yf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zm-zl-zk-ye 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zm-zl-yo-xy 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zl-zm-zo-yh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zl-zk-zg-zf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zl-zk-zg-za 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zk-zl-zm-yg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zk-zl-yo-xy 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zk-zg-zf-ze 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zk-zg-za-zc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zk-zg-za-yz 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zg-zk-zl-yo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zg-zf-ze-zd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zg-zf-ze-yy 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zg-za-zc-zd 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zg-za-zc-yc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zf-zg-zk-yf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zf-zg-zk-ye 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zf-zg-za-zc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zf-zg-za-yz 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zf-ze-zd-zc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zf-ze-zd-yd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zf-ze-yy-yw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zf-ze-yy-yp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ze-zf-zg-za 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ze-zd-zc-za 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ze-zd-zc-yc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ze-yy-yw-yv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ze-yy-yw-yb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ze-yy-yp-yr 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ze-yy-yp-xz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zd-ze-yy-yw 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zd-ze-yy-yp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zd-zc-za-yz 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -zc-zd-ze-yy 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -za-zg-zk-yf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -za-zg-zk-ye 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -za-zc-zd-yd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yz-za-zc-yc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yy-ze-zd-yd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yy-yw-yv-yu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yy-yw-yv-ys 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yy-yp-yr-ys 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yy-yp-yr-yq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yw-yy-yp-yr 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yw-yy-yp-xz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yw-yv-ys-yr 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yw-yv-ys-ya 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yv-yw-yy-yp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yv-ys-yr-yq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yv-ys-yr-yp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yu-yv-yw-yb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yu-yv-ys-yr 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yu-yv-ys-ya 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ys-yv-yw-yb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ys-yr-yp-xz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yq-yr-ys-ya 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yq-yr-yp-xz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yp-yy-yw-yb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yp-yr-ys-ya 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yo-zq-zp-yi 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yo-zl-zm-yg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yo-zl-zk-yf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yo-zl-zk-ye 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yk-zw-zv-yj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yi-zp-zo-yh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yh-zo-zm-yg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -yd-zd-zc-yc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -zz-zw-zy-zr 1.100000 180.000 2.0 -zy-zv-zw-yk 1.100000 180.000 2.0 -zw-zu-zv-yj 1.100000 180.000 2.0 -zv-zs-zu-zq 1.100000 180.000 2.0 -zu-zp-zq-yo 1.100000 180.000 2.0 -zq-zo-zp-yi 1.100000 180.000 2.0 -zp-zm-zo-yh 1.100000 180.000 2.0 -zo-zl-zm-yg 1.100000 180.000 2.0 -zm-zk-zl-yo 1.100000 180.000 2.0 -zk-zf-zg-za 1.100000 180.000 2.0 -zf-zd-ze-yy 1.100000 180.000 2.0 -ze-zc-zd-yd 1.100000 180.000 2.0 -zd-za-zc-yc 1.100000 180.000 2.0 -zg-zc-za-yz 1.100000 180.000 2.0 -ze-yw-yy-yp 1.100000 180.000 2.0 -yy-yv-yw-yb 1.100000 180.000 2.0 -yw-yu-yv-ys 1.100000 180.000 2.0 -yv-yr-ys-ya 1.100000 180.000 2.0 -ys-yq-yr-yp 1.100000 180.000 2.0 -yy-yr-yp-xz 1.100000 180.000 2.0 -zq-zl-yo-xy 1.100000 180.000 2.0 - -NONB -zz 1.90689 0.10780 -zy 1.86059 0.09880 -zw 1.86059 0.09880 -zv 1.86059 0.09880 -zu 1.86059 0.09880 -zs 1.89931 0.09410 -zr 1.89931 0.09410 -zq 1.86059 0.09880 -zp 1.86059 0.09880 -zo 1.86059 0.09880 -zm 1.86059 0.09880 -zl 1.86059 0.09880 -zk 1.90689 0.10780 -zg 1.78522 0.16360 -zf 1.89931 0.09410 -ze 1.86059 0.09880 -zd 1.86059 0.09880 -zc 1.86059 0.09880 -za 1.86059 0.09880 -yz 1.71069 0.14630 -yy 1.86059 0.09880 -yw 1.86059 0.09880 -yv 1.86059 0.09880 -yu 1.70288 0.08320 -ys 1.86059 0.09880 -yr 1.86059 0.09880 -yq 1.70288 0.08320 -yp 1.86059 0.09880 -yo 1.86059 0.09880 -yn 1.45931 0.02080 -ym 1.45931 0.02080 -yl 1.45931 0.02080 -yk 1.47351 0.01610 -yj 1.47351 0.01610 -yi 1.47351 0.01610 -yh 1.47351 0.01610 -yg 1.47351 0.01610 -yf 1.35930 0.02080 -ye 1.35930 0.02080 -yd 1.47351 0.01610 -yc 1.47351 0.01610 -yb 1.47351 0.01610 -ya 1.47351 0.01610 -xz 1.47351 0.01610 -xy 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/reversed_L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/reversed_L2.mol2 deleted file mode 100644 index 06327a4..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/reversed_L2.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -L2 -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.927 34.039 50.796 zz 1 L2 -0.298906 - 2 C2 24.329 33.797 52.168 zy 1 L2 0.384781 - 3 C3 23.050 33.269 52.334 zw 1 L2 -0.214000 - 4 C4 22.604 33.041 53.635 zv 1 L2 -0.218783 - 5 C5 23.454 33.356 54.706 zu 1 L2 0.421853 - 6 N1 24.675 33.919 54.470 zs 1 L2 -0.312634 - 7 N2 25.118 34.128 53.221 zr 1 L2 -0.280967 - 8 C6 23.124 33.026 56.134 zq 1 L2 -0.020692 - 9 C7 24.121 33.030 57.124 zp 1 L2 -0.166382 - 10 C8 23.847 32.642 58.433 zo 1 L2 -0.135170 - 11 C9 22.570 32.217 58.776 zm 1 L2 -0.193165 - 12 C10 21.553 32.208 57.823 zl 1 L2 0.085122 - 13 C11 20.150 31.747 58.204 zk 1 L2 0.031514 - 14 N3 19.885 30.340 57.854 zg 1 L2 0.045000 - 15 N4 19.413 30.109 56.560 zf 1 L2 -0.387560 - 16 C12 19.157 28.918 56.118 ze 1 L2 0.213334 - 17 C13 19.406 27.820 57.038 zd 1 L2 -0.097310 - 18 C14 19.887 28.035 58.282 zc 1 L2 -0.193234 - 19 C15 20.185 29.364 58.785 za 1 L2 0.589040 - 20 O1 20.646 29.545 59.914 yz 1 L2 -0.649793 - 21 C16 18.646 28.660 54.751 yy 1 L2 0.117775 - 22 C17 17.944 27.485 54.430 yw 1 L2 -0.265630 - 23 C18 17.473 27.261 53.136 yv 1 L2 0.224953 - 24 F1 16.794 26.129 52.853 yu 1 L2 -0.159794 - 25 C19 17.709 28.202 52.138 ys 1 L2 -0.274390 - 26 C20 18.402 29.373 52.434 yr 1 L2 0.224953 - 27 F2 18.624 30.291 51.468 yq 1 L2 -0.159794 - 28 C21 18.869 29.601 53.729 yp 1 L2 -0.265630 - 29 C22 21.829 32.635 56.519 yo 1 L2 -0.234821 - 30 H1 25.040 35.110 50.622 yn 1 L2 0.091698 - 31 H2 24.296 33.627 50.004 ym 1 L2 0.091698 - 32 H3 25.912 33.571 50.717 yl 1 L2 0.091698 - 33 H4 22.421 33.032 51.486 yk 1 L2 0.142212 - 34 H5 21.634 32.592 53.776 yj 1 L2 0.152562 - 35 H6 25.135 33.318 56.888 yi 1 L2 0.169228 - 36 H7 24.633 32.658 59.174 yh 1 L2 0.148306 - 37 H8 22.365 31.890 59.786 yg 1 L2 0.143755 - 38 H9 19.976 31.931 59.271 yf 1 L2 0.079639 - 39 H10 19.418 32.385 57.706 ye 1 L2 0.079639 - 40 H11 19.230 26.794 56.755 yd 1 L2 0.120751 - 41 H12 20.078 27.198 58.935 yc 1 L2 0.139501 - 42 H13 17.740 26.727 55.173 yb 1 L2 0.185311 - 43 H14 17.358 28.020 51.133 ya 1 L2 0.191070 - 44 H15 19.408 30.514 53.926 xz 1 L2 0.185311 - 45 H16 21.023 32.625 55.802 xy 1 L2 0.177950 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/reversed_leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/reversed_leaprc_header deleted file mode 100644 index 61edd76..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/reversed_leaprc_header +++ /dev/null @@ -1,48 +0,0 @@ -addAtomTypes { - { "zz" "C" "sp3" } - { "zy" "C" "sp2" } - { "zw" "C" "sp2" } - { "zv" "C" "sp2" } - { "zu" "C" "sp2" } - { "zs" "N" "sp2" } - { "zr" "N" "sp2" } - { "zq" "C" "sp2" } - { "zp" "C" "sp2" } - { "zo" "C" "sp2" } - { "zm" "C" "sp2" } - { "zl" "C" "sp2" } - { "zk" "C" "sp3" } - { "zg" "N" "sp3" } - { "zf" "N" "sp2" } - { "ze" "C" "sp2" } - { "zd" "C" "sp2" } - { "zc" "C" "sp2" } - { "za" "C" "sp2" } - { "yz" "O" "sp2" } - { "yy" "C" "sp2" } - { "yw" "C" "sp2" } - { "yv" "C" "sp2" } - { "yu" "F" "sp3" } - { "ys" "C" "sp2" } - { "yr" "C" "sp2" } - { "yq" "F" "sp3" } - { "yp" "C" "sp2" } - { "yo" "C" "sp2" } - { "yn" "H" "sp3" } - { "ym" "H" "sp3" } - { "yl" "H" "sp3" } - { "yk" "H" "sp3" } - { "yj" "H" "sp3" } - { "yi" "H" "sp3" } - { "yh" "H" "sp3" } - { "yg" "H" "sp3" } - { "yf" "H" "sp3" } - { "ye" "H" "sp3" } - { "yd" "H" "sp3" } - { "yc" "H" "sp3" } - { "yb" "H" "sp3" } - { "ya" "H" "sp3" } - { "xz" "H" "sp3" } - { "xy" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum.frcmod deleted file mode 100644 index 9bcc500..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum.frcmod +++ /dev/null @@ -1,361 +0,0 @@ -Force Field parameters of DALKKQZTVMLVDE-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 14.007 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 414.200 1.339 -ad-ae 378.600 1.398 -ad-bs 395.700 1.086 -ae-af 368.400 1.406 -ae-bt 395.700 1.086 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 327.200 1.333 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bu 395.700 1.086 -an-ao 378.600 1.398 -an-bv 395.700 1.086 -ao-ap 378.600 1.398 -ao-bw 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-bx 375.900 1.097 -aq-by 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-bz 400.100 1.084 -az-bb 295.400 1.468 -az-cb 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-ci 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-ck 395.700 1.086 -bn-cm 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 84.900 116.680 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 68.800 120.020 -ab-ad-bs 48.700 119.880 -ab-ai-ah 87.200 120.050 -ad-ab-ai 86.800 122.940 -ad-ae-af 68.400 120.690 -ad-ae-bt 48.700 119.880 -ae-ad-bs 48.700 119.880 -ae-af-ah 87.100 121.620 -ae-af-aj 66.100 121.110 -af-ae-bt 48.500 119.860 -af-ah-ai 86.900 120.960 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -aj-ak-an 68.400 120.690 -aj-ak-bu 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cm 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bv 48.700 119.880 -an-ak-bu 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bw 48.700 119.880 -ao-an-bv 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bw 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-bx 47.500 109.560 -ap-aq-by 47.500 109.560 -ap-bn-cm 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-bx 61.500 108.880 -av-aq-by 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-bz 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-cb 49.000 121.760 -az-ay-bz 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-cb 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-ci 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-ck 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-cj 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-cj 48.700 119.880 -bk-bm-ck 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -bx-aq-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bu 1.100000 180.000 2.0 -ak-ao-an-bv 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-bz 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-cj 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-ck 1.100000 180.000 2.0 -aj-ap-bn-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.89931 0.09410 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum.mol2 deleted file mode 100644 index 788aa00..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.927 34.039 50.796 aa 1 LIG -0.298906 - 2 C2 24.329 33.797 52.168 ab 1 LIG 0.384781 - 3 C3 23.050 33.269 52.334 ad 1 LIG -0.214000 - 4 C4 22.604 33.041 53.635 ae 1 LIG -0.218783 - 5 C5 23.454 33.356 54.706 af 1 LIG 0.421853 - 6 N1 24.675 33.919 54.470 ah 1 LIG -0.312634 - 7 N2 25.118 34.128 53.221 ai 1 LIG -0.280967 - 8 C6 23.124 33.026 56.134 aj 1 LIG -0.020692 - 9 C7 24.121 33.030 57.124 ak 1 LIG -0.166382 - 10 C8 23.847 32.642 58.433 an 1 LIG -0.135170 - 11 C9 22.570 32.217 58.776 ao 1 LIG -0.193165 - 12 C10 21.553 32.208 57.823 ap 1 LIG 0.085122 - 13 C11 20.150 31.747 58.204 aq 1 LIG 0.031514 - 14 N3 19.885 30.340 57.854 av 1 LIG 0.045000 - 15 N4 19.413 30.109 56.560 aw 1 LIG -0.387560 - 16 C12 19.157 28.918 56.118 ax 1 LIG 0.213334 - 17 C13 19.406 27.820 57.038 ay 1 LIG -0.097310 - 18 C14 19.887 28.035 58.282 az 1 LIG -0.193234 - 19 C15 20.185 29.364 58.785 bb 1 LIG 0.589040 - 20 O1 20.646 29.545 59.914 bc 1 LIG -0.649793 - 21 C16 18.646 28.660 54.751 bd 1 LIG 0.117775 - 22 C17 17.944 27.485 54.430 bf 1 LIG -0.265630 - 23 C18 17.473 27.261 53.136 bg 1 LIG 0.224953 - 24 F1 16.794 26.129 52.853 bh 1 LIG -0.159794 - 25 C19 17.709 28.202 52.138 bj 1 LIG -0.274390 - 26 C20 18.402 29.373 52.434 bk 1 LIG 0.224953 - 27 F2 18.624 30.291 51.468 bl 1 LIG -0.159794 - 28 C21 18.869 29.601 53.729 bm 1 LIG -0.265630 - 29 C22 21.829 32.635 56.519 bn 1 LIG -0.234821 - 30 H1 25.040 35.110 50.622 bo 1 LIG 0.091698 - 31 H2 24.296 33.627 50.004 bp 1 LIG 0.091698 - 32 H3 25.912 33.571 50.717 bq 1 LIG 0.091698 - 33 H4 22.421 33.032 51.486 bs 1 LIG 0.142212 - 34 H5 21.634 32.592 53.776 bt 1 LIG 0.152562 - 35 H6 25.135 33.318 56.888 bu 1 LIG 0.169228 - 36 H7 24.633 32.658 59.174 bv 1 LIG 0.148306 - 37 H8 22.365 31.890 59.786 bw 1 LIG 0.143755 - 38 H9 19.976 31.931 59.271 bx 1 LIG 0.079639 - 39 H10 19.418 32.385 57.706 by 1 LIG 0.079639 - 40 H11 19.230 26.794 56.755 bz 1 LIG 0.120751 - 41 H12 20.078 27.198 58.935 cb 1 LIG 0.139501 - 42 H13 17.740 26.727 55.173 ci 1 LIG 0.185311 - 43 H14 17.358 28.020 51.133 cj 1 LIG 0.191070 - 44 H15 19.408 30.514 53.926 ck 1 LIG 0.185311 - 45 H16 21.023 32.625 55.802 cm 1 LIG 0.177950 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum_gaff.frcmod deleted file mode 100644 index 9bcc500..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum_gaff.frcmod +++ /dev/null @@ -1,361 +0,0 @@ -Force Field parameters of DALKKQZTVMLVDE-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 14.007 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 14.007 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 15.999 -bd 12.011 -bf 12.011 -bg 12.011 -bh 18.988 -bj 12.011 -bk 12.011 -bl 18.988 -bm 12.011 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 - -BOND -aa-ab 250.300 1.516 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 378.600 1.398 -ab-ai 414.200 1.339 -ad-ae 378.600 1.398 -ad-bs 395.700 1.086 -ae-af 368.400 1.406 -ae-bt 395.700 1.086 -af-ah 414.700 1.339 -af-aj 277.600 1.485 -ah-ai 327.200 1.333 -aj-ak 368.400 1.406 -aj-bn 368.400 1.406 -ak-an 378.600 1.398 -ak-bu 395.700 1.086 -an-ao 378.600 1.398 -an-bv 395.700 1.086 -ao-ap 378.600 1.398 -ao-bw 395.700 1.086 -ap-aq 250.300 1.516 -ap-bn 378.600 1.398 -aq-av 263.800 1.462 -aq-bx 375.900 1.097 -aq-by 375.900 1.097 -av-aw 295.900 1.360 -av-bb 356.200 1.379 -aw-ax 450.700 1.317 -ax-ay 340.200 1.428 -ax-bd 308.200 1.456 -ay-az 416.100 1.373 -ay-bz 400.100 1.084 -az-bb 295.400 1.468 -az-cb 400.100 1.084 -bb-bc 652.600 1.218 -bd-bf 378.600 1.398 -bd-bm 378.600 1.398 -bf-bg 378.600 1.398 -bf-ci 395.700 1.086 -bg-bh 353.600 1.349 -bg-bj 378.600 1.398 -bj-bk 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 353.600 1.349 -bk-bm 378.600 1.398 -bm-ck 395.700 1.086 -bn-cm 395.700 1.086 - -ANGLE -aa-ab-ad 65.600 120.770 -aa-ab-ai 84.900 116.680 -ab-aa-bo 47.300 110.470 -ab-aa-bp 47.300 110.470 -ab-aa-bq 47.300 110.470 -ab-ad-ae 68.800 120.020 -ab-ad-bs 48.700 119.880 -ab-ai-ah 87.200 120.050 -ad-ab-ai 86.800 122.940 -ad-ae-af 68.400 120.690 -ad-ae-bt 48.700 119.880 -ae-ad-bs 48.700 119.880 -ae-af-ah 87.100 121.620 -ae-af-aj 66.100 121.110 -af-ae-bt 48.500 119.860 -af-ah-ai 86.900 120.960 -af-aj-ak 66.100 121.110 -af-aj-bn 66.100 121.110 -ah-af-aj 86.100 116.610 -aj-ak-an 68.400 120.690 -aj-ak-bu 48.500 119.860 -aj-bn-ap 68.400 120.690 -aj-bn-cm 48.500 119.860 -ak-aj-bn 68.900 118.380 -ak-an-ao 68.800 120.020 -ak-an-bv 48.700 119.880 -an-ak-bu 48.700 119.880 -an-ao-ap 68.800 120.020 -an-ao-bw 48.700 119.880 -ao-an-bv 48.700 119.880 -ao-ap-aq 65.600 120.770 -ao-ap-bn 68.800 120.020 -ap-ao-bw 48.700 119.880 -ap-aq-av 83.500 112.380 -ap-aq-bx 47.500 109.560 -ap-aq-by 47.500 109.560 -ap-bn-cm 48.700 119.880 -aq-ap-bn 65.600 120.770 -aq-av-aw 84.100 115.280 -aq-av-bb 65.300 120.690 -av-aq-bx 61.500 108.880 -av-aq-by 61.500 108.880 -av-aw-ax 88.100 117.190 -av-bb-az 87.100 112.700 -av-bb-bc 113.800 123.050 -aw-av-bb 83.500 124.860 -aw-ax-ay 90.300 112.560 -aw-ax-bd 85.300 123.240 -ax-ay-az 70.300 114.190 -ax-ay-bz 47.600 121.070 -ax-bd-bf 67.100 120.790 -ax-bd-bm 67.100 120.790 -ay-ax-bd 69.300 111.040 -ay-az-bb 67.200 121.350 -ay-az-cb 49.000 121.760 -az-ay-bz 49.000 121.760 -az-bb-bc 86.700 123.930 -bb-az-cb 47.400 116.640 -bd-bf-bg 68.800 120.020 -bd-bf-ci 48.700 119.880 -bd-bm-bk 68.800 120.020 -bd-bm-ck 48.700 119.880 -bf-bd-bm 68.800 120.020 -bf-bg-bh 89.300 118.960 -bf-bg-bj 68.800 120.020 -bg-bf-ci 48.700 119.880 -bg-bj-bk 68.800 120.020 -bg-bj-cj 48.700 119.880 -bh-bg-bj 89.300 118.960 -bj-bk-bl 89.300 118.960 -bj-bk-bm 68.800 120.020 -bk-bj-cj 48.700 119.880 -bk-bm-ck 48.700 119.880 -bl-bk-bm 89.300 118.960 -bo-aa-bp 39.000 107.580 -bo-aa-bq 39.000 107.580 -bp-aa-bq 39.000 107.580 -bx-aq-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-ak 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-aj-bn 1 0.795000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-ak 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-aj-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-aj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bn-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bn-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-ay 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-az 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bd-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bd-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-av-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ax-ay-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bm-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bm-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bk-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-aj-ak-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ap-aq-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ak-an-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-an-ao-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ay-az-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bs 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-aj 1.100000 180.000 2.0 -af-ak-aj-bn 1.100000 180.000 2.0 -aj-an-ak-bu 1.100000 180.000 2.0 -ak-ao-an-bv 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-bn 1.100000 180.000 2.0 -aq-aw-av-bb 1.100000 180.000 2.0 -aw-ay-ax-bd 1.100000 180.000 2.0 -ax-az-ay-bz 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -av-az-bb-bc 1.100000 180.000 2.0 -ax-bf-bd-bm 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bg-bk-bj-cj 1.100000 180.000 2.0 -bj-bl-bk-bm 1.100000 180.000 2.0 -bd-bk-bm-ck 1.100000 180.000 2.0 -aj-ap-bn-cm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.89931 0.09410 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.90689 0.10780 -av 1.78522 0.16360 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.70288 0.08320 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.70288 0.08320 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.45931 0.02080 -bp 1.45931 0.02080 -bq 1.45931 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum_stxat.mol2 deleted file mode 100644 index 978a8cc..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum_stxat.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.927 34.039 50.796 c3 1 LIG -0.298906 - 2 C2 24.329 33.797 52.168 ca 1 LIG 0.384781 - 3 C3 23.050 33.269 52.334 ca 1 LIG -0.214000 - 4 C4 22.604 33.041 53.635 ca 1 LIG -0.218783 - 5 C5 23.454 33.356 54.706 cp 1 LIG 0.421853 - 6 N1 24.675 33.919 54.470 nb 1 LIG -0.312634 - 7 N2 25.118 34.128 53.221 nb 1 LIG -0.280967 - 8 C6 23.124 33.026 56.134 cp 1 LIG -0.020692 - 9 C7 24.121 33.030 57.124 ca 1 LIG -0.166382 - 10 C8 23.847 32.642 58.433 ca 1 LIG -0.135170 - 11 C9 22.570 32.217 58.776 ca 1 LIG -0.193165 - 12 C10 21.553 32.208 57.823 ca 1 LIG 0.085122 - 13 C11 20.150 31.747 58.204 c3 1 LIG 0.031514 - 14 N3 19.885 30.340 57.854 n 1 LIG 0.045000 - 15 N4 19.413 30.109 56.560 nc 1 LIG -0.387560 - 16 C12 19.157 28.918 56.118 cd 1 LIG 0.213334 - 17 C13 19.406 27.820 57.038 cd 1 LIG -0.097310 - 18 C14 19.887 28.035 58.282 cc 1 LIG -0.193234 - 19 C15 20.185 29.364 58.785 c 1 LIG 0.589040 - 20 O1 20.646 29.545 59.914 o 1 LIG -0.649793 - 21 C16 18.646 28.660 54.751 ca 1 LIG 0.117775 - 22 C17 17.944 27.485 54.430 ca 1 LIG -0.265630 - 23 C18 17.473 27.261 53.136 ca 1 LIG 0.224953 - 24 F1 16.794 26.129 52.853 f 1 LIG -0.159794 - 25 C19 17.709 28.202 52.138 ca 1 LIG -0.274390 - 26 C20 18.402 29.373 52.434 ca 1 LIG 0.224953 - 27 F2 18.624 30.291 51.468 f 1 LIG -0.159794 - 28 C21 18.869 29.601 53.729 ca 1 LIG -0.265630 - 29 C22 21.829 32.635 56.519 ca 1 LIG -0.234821 - 30 H1 25.040 35.110 50.622 hc 1 LIG 0.091698 - 31 H2 24.296 33.627 50.004 hc 1 LIG 0.091698 - 32 H3 25.912 33.571 50.717 hc 1 LIG 0.091698 - 33 H4 22.421 33.032 51.486 ha 1 LIG 0.142212 - 34 H5 21.634 32.592 53.776 ha 1 LIG 0.152562 - 35 H6 25.135 33.318 56.888 ha 1 LIG 0.169228 - 36 H7 24.633 32.658 59.174 ha 1 LIG 0.148306 - 37 H8 22.365 31.890 59.786 ha 1 LIG 0.143755 - 38 H9 19.976 31.931 59.271 h1 1 LIG 0.079639 - 39 H10 19.418 32.385 57.706 h1 1 LIG 0.079639 - 40 H11 19.230 26.794 56.755 ha 1 LIG 0.120751 - 41 H12 20.078 27.198 58.935 ha 1 LIG 0.139501 - 42 H13 17.740 26.727 55.173 ha 1 LIG 0.185311 - 43 H14 17.358 28.020 51.133 ha 1 LIG 0.191070 - 44 H15 19.408 30.514 53.926 ha 1 LIG 0.185311 - 45 H16 21.023 32.625 55.802 ha 1 LIG 0.177950 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum_sybyl.mol2 deleted file mode 100644 index f0f35ac..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402755-4200/vacuum_sybyl.mol2 +++ /dev/null @@ -1,102 +0,0 @@ -@MOLECULE -LIG -45 48 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.927 34.039 50.796 C.aa 1 LIG -0.298906 - 2 C2 24.329 33.797 52.168 C.ab 1 LIG 0.384781 - 3 C3 23.050 33.269 52.334 C.ad 1 LIG -0.214000 - 4 C4 22.604 33.041 53.635 C.ae 1 LIG -0.218783 - 5 C5 23.454 33.356 54.706 C.af 1 LIG 0.421853 - 6 N1 24.675 33.919 54.470 N.ah 1 LIG -0.312634 - 7 N2 25.118 34.128 53.221 N.ai 1 LIG -0.280967 - 8 C6 23.124 33.026 56.134 C.aj 1 LIG -0.020692 - 9 C7 24.121 33.030 57.124 C.ak 1 LIG -0.166382 - 10 C8 23.847 32.642 58.433 C.an 1 LIG -0.135170 - 11 C9 22.570 32.217 58.776 C.ao 1 LIG -0.193165 - 12 C10 21.553 32.208 57.823 C.ap 1 LIG 0.085122 - 13 C11 20.150 31.747 58.204 C.aq 1 LIG 0.031514 - 14 N3 19.885 30.340 57.854 N.av 1 LIG 0.045000 - 15 N4 19.413 30.109 56.560 N.aw 1 LIG -0.387560 - 16 C12 19.157 28.918 56.118 C.ax 1 LIG 0.213334 - 17 C13 19.406 27.820 57.038 C.ay 1 LIG -0.097310 - 18 C14 19.887 28.035 58.282 C.az 1 LIG -0.193234 - 19 C15 20.185 29.364 58.785 C.bb 1 LIG 0.589040 - 20 O1 20.646 29.545 59.914 O.bc 1 LIG -0.649793 - 21 C16 18.646 28.660 54.751 C.bd 1 LIG 0.117775 - 22 C17 17.944 27.485 54.430 C.bf 1 LIG -0.265630 - 23 C18 17.473 27.261 53.136 C.bg 1 LIG 0.224953 - 24 F1 16.794 26.129 52.853 F.bh 1 LIG -0.159794 - 25 C19 17.709 28.202 52.138 C.bj 1 LIG -0.274390 - 26 C20 18.402 29.373 52.434 C.bk 1 LIG 0.224953 - 27 F2 18.624 30.291 51.468 F.bl 1 LIG -0.159794 - 28 C21 18.869 29.601 53.729 C.bm 1 LIG -0.265630 - 29 C22 21.829 32.635 56.519 C.bn 1 LIG -0.234821 - 30 H1 25.040 35.110 50.622 H.bo 1 LIG 0.091698 - 31 H2 24.296 33.627 50.004 H.bp 1 LIG 0.091698 - 32 H3 25.912 33.571 50.717 H.bq 1 LIG 0.091698 - 33 H4 22.421 33.032 51.486 H.bs 1 LIG 0.142212 - 34 H5 21.634 32.592 53.776 H.bt 1 LIG 0.152562 - 35 H6 25.135 33.318 56.888 H.bu 1 LIG 0.169228 - 36 H7 24.633 32.658 59.174 H.bv 1 LIG 0.148306 - 37 H8 22.365 31.890 59.786 H.bw 1 LIG 0.143755 - 38 H9 19.976 31.931 59.271 H.bx 1 LIG 0.079639 - 39 H10 19.418 32.385 57.706 H.by 1 LIG 0.079639 - 40 H11 19.230 26.794 56.755 H.bz 1 LIG 0.120751 - 41 H12 20.078 27.198 58.935 H.cb 1 LIG 0.139501 - 42 H13 17.740 26.727 55.173 H.ci 1 LIG 0.185311 - 43 H14 17.358 28.020 51.133 H.cj 1 LIG 0.191070 - 44 H15 19.408 30.514 53.926 H.ck 1 LIG 0.185311 - 45 H16 21.023 32.625 55.802 H.cm 1 LIG 0.177950 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 2 - 6 2 7 1 - 7 3 4 1 - 8 3 33 1 - 9 4 5 2 - 10 4 34 1 - 11 5 6 1 - 12 5 8 1 - 13 6 7 2 - 14 8 9 2 - 15 8 29 1 - 16 9 10 1 - 17 9 35 1 - 18 10 11 2 - 19 10 36 1 - 20 11 12 1 - 21 11 37 1 - 22 12 13 1 - 23 12 29 2 - 24 13 14 1 - 25 13 38 1 - 26 13 39 1 - 27 14 15 1 - 28 14 19 1 - 29 15 16 2 - 30 16 17 1 - 31 16 21 1 - 32 17 18 2 - 33 17 40 1 - 34 18 19 1 - 35 18 41 1 - 36 19 20 2 - 37 21 22 2 - 38 21 28 1 - 39 22 23 1 - 40 22 42 1 - 41 23 24 1 - 42 23 25 2 - 43 25 26 1 - 44 25 43 1 - 45 26 27 1 - 46 26 28 2 - 47 28 44 1 - 48 29 45 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L2.frcmod deleted file mode 100644 index 2730996..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L2.frcmod +++ /dev/null @@ -1,483 +0,0 @@ -Force Field parameters of QWXKBTBMVIBWPV-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 18.988 -bt 12.011 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -aa-bx 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dm 482.900 1.030 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ad-cb 386.500 1.091 -ae-af 232.500 1.538 -ae-ci 386.500 1.091 -ae-cj 386.500 1.091 -af-ah 232.500 1.538 -af-ck 375.900 1.097 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bt 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-bq 378.600 1.398 -bp-dj 395.700 1.086 -bq-bs 353.600 1.349 -bq-bt 378.600 1.398 -bt-dk 395.700 1.086 -bu-dl 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dm 46.200 110.110 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-aa-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ad-cb 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-ci 60.100 108.010 -ab-ae-cj 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dm 46.200 110.110 -ae-ab-dm 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ck 46.800 109.800 -ae-af-cm 46.800 109.800 -af-ae-ci 46.700 110.560 -af-ae-cj 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -ah-af-ck 46.800 109.800 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bu 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-da 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-db 48.500 119.860 -av-bu-az 68.400 120.690 -av-bu-dl 48.500 119.860 -aw-av-bu 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-dc 48.700 119.880 -ax-aw-db 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dd 48.700 119.880 -ay-ax-dc 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bu 68.800 120.020 -az-ay-dd 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-de 47.500 109.560 -az-bb-df 47.500 109.560 -az-bu-dl 48.700 119.880 -bb-az-bu 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-de 61.500 108.880 -bc-bb-df 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-dg 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bt 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dh 49.000 121.760 -bh-bg-dg 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dh 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-di 48.700 119.880 -bl-bt-bq 68.800 120.020 -bl-bt-dk 48.700 119.880 -bm-bl-bt 68.800 120.020 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-di 48.700 119.880 -bn-bp-bq 68.800 120.020 -bn-bp-dj 48.700 119.880 -bo-bn-bp 89.300 118.960 -bp-bq-bs 89.300 118.960 -bp-bq-bt 68.800 120.020 -bq-bp-dj 48.700 119.880 -bq-bt-dk 48.700 119.880 -bs-bq-bt 89.300 118.960 -bv-aa-bw 38.800 109.750 -bv-aa-bx 38.800 109.750 -bw-aa-bx 38.800 109.750 -by-ad-bz 38.800 109.750 -by-ad-cb 38.800 109.750 -bz-ad-cb 38.800 109.750 -ci-ae-cj 38.800 109.750 -ck-af-cm 39.000 107.580 -cn-ah-ct 38.800 108.460 -de-bb-df 38.800 108.460 - -DIHE -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bt 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bt-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bt 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bt-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bt-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bt-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bp-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bp-bq-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bq-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bq-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cw 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-da 1.100000 180.000 2.0 -ao-aw-av-bu 1.100000 180.000 2.0 -av-ax-aw-db 1.100000 180.000 2.0 -aw-ay-ax-dc 1.100000 180.000 2.0 -ax-az-ay-dd 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bt 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bn-bq-bp-dj 1.100000 180.000 2.0 -bp-bs-bq-bt 1.100000 180.000 2.0 -bl-bq-bt-dk 1.100000 180.000 2.0 -av-az-bu-dl 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.70288 0.08320 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.05932 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L2.mol2 deleted file mode 100644 index 76f857f..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/L2.mol2 +++ /dev/null @@ -1,134 +0,0 @@ -@MOLECULE -L2 -61 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 22.998 29.936 47.907 aa 1 L2 -0.266273 - 2 N1 24.328 30.678 48.161 ab 1 L2 0.020873 - 3 C2 25.266 30.551 46.939 ad 1 L2 -0.266273 - 4 C3 24.098 32.145 48.605 ae 1 L2 0.093645 - 5 C4 25.334 32.671 49.360 af 1 L2 -0.078868 - 6 C5 25.167 34.067 49.965 ah 1 L2 0.217436 - 7 O1 23.943 34.132 50.677 ai 1 L2 -0.431737 - 8 C6 23.884 33.771 52.005 aj 1 L2 0.076402 - 9 C7 24.903 33.926 52.958 ak 1 L2 0.212810 - 10 N2 24.708 33.676 54.281 an 1 L2 -0.551466 - 11 C8 23.468 33.241 54.652 ao 1 L2 0.606335 - 12 N3 22.441 33.021 53.789 ap 1 L2 -0.551466 - 13 C9 22.670 33.286 52.483 aq 1 L2 0.212810 - 14 C10 23.213 32.943 56.100 av 1 L2 -0.027143 - 15 C11 24.247 32.970 57.049 aw 1 L2 -0.164646 - 16 C12 24.021 32.608 58.375 ax 1 L2 -0.132525 - 17 C13 22.754 32.203 58.778 ay 1 L2 -0.184949 - 18 C14 21.696 32.190 57.869 az 1 L2 0.093356 - 19 C15 20.296 31.781 58.314 bb 1 L2 0.026334 - 20 N4 19.955 30.398 57.936 bc 1 L2 0.043283 - 21 N5 19.435 30.228 56.650 bd 1 L2 -0.389010 - 22 C16 19.083 29.070 56.187 bf 1 L2 0.216510 - 23 C17 19.317 27.930 57.063 bg 1 L2 -0.096558 - 24 C18 19.847 28.086 58.297 bh 1 L2 -0.193057 - 25 C19 20.199 29.387 58.837 bj 1 L2 0.559957 - 26 O2 20.647 29.526 59.976 bk 1 L2 -0.621315 - 27 C20 18.461 28.904 54.850 bl 1 L2 0.115848 - 28 C21 18.011 30.039 54.149 bm 1 L2 -0.265838 - 29 C22 17.356 29.919 52.925 bn 1 L2 0.226781 - 30 F1 16.919 31.029 52.285 bo 1 L2 -0.156195 - 31 C23 17.139 28.659 52.376 bp 1 L2 -0.273078 - 32 C24 17.584 27.522 53.046 bq 1 L2 0.226781 - 33 F2 17.356 26.298 52.519 bs 1 L2 -0.156195 - 34 C25 18.247 27.643 54.268 bt 1 L2 -0.265838 - 35 C26 21.928 32.577 56.550 bu 1 L2 -0.225039 - 36 H1 22.408 29.982 48.823 bv 1 L2 0.149028 - 37 H2 23.235 28.901 47.661 bw 1 L2 0.149028 - 38 H3 22.485 30.433 47.081 bx 1 L2 0.149028 - 39 H4 26.220 31.026 47.175 by 1 L2 0.149028 - 40 H5 24.785 31.040 46.089 bz 1 L2 0.149028 - 41 H6 25.417 29.487 46.751 cb 1 L2 0.149028 - 42 H7 23.848 32.723 47.713 ci 1 L2 0.050486 - 43 H8 23.231 32.120 49.270 cj 1 L2 0.050486 - 44 H9 25.594 31.973 50.157 ck 1 L2 0.070308 - 45 H10 26.182 32.727 48.677 cm 1 L2 0.070308 - 46 H11 26.043 34.327 50.559 cn 1 L2 0.030590 - 47 H12 25.108 34.801 49.160 ct 1 L2 0.030590 - 48 H13 25.873 34.317 52.693 cw 1 L2 0.067273 - 49 H14 21.847 33.126 51.806 da 1 L2 0.067273 - 50 H15 25.252 33.255 56.772 db 1 L2 0.168344 - 51 H16 24.840 32.630 59.081 dc 1 L2 0.159044 - 52 H17 22.593 31.893 59.800 dd 1 L2 0.159321 - 53 H18 20.184 31.949 59.389 de 1 L2 0.086052 - 54 H19 19.573 32.465 57.864 df 1 L2 0.086052 - 55 H20 19.079 26.922 56.759 dg 1 L2 0.123624 - 56 H21 20.018 27.219 58.920 dh 1 L2 0.139772 - 57 H22 18.147 31.030 54.554 di 1 L2 0.184847 - 58 H23 16.618 28.558 51.435 dj 1 L2 0.195212 - 59 H24 18.572 26.730 54.743 dk 1 L2 0.184847 - 60 H25 21.098 32.549 55.860 dl 1 L2 0.200321 - 61 H26 24.783 30.211 48.937 dm 1 L2 0.329397 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 2 4 1 - 7 2 61 1 - 8 3 39 1 - 9 3 40 1 - 10 3 41 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 6 1 - 15 5 44 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 34 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 1 - 58 29 31 2 - 59 31 32 1 - 60 31 58 1 - 61 32 33 1 - 62 32 34 2 - 63 34 59 1 - 64 35 60 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/leaprc_header deleted file mode 100644 index 458a011..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/leaprc_header +++ /dev/null @@ -1,64 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "O" "sp3" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "N" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp3" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "O" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "F" "sp3" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "F" "sp3" } - { "bt" "C" "sp2" } - { "bu" "C" "sp2" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/ligand.ac deleted file mode 100644 index 1c3bb20..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/ligand.ac +++ /dev/null @@ -1,127 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H26 C26 N5 O2 F2 -ATOM 1 C1 MOL 1 22.998 29.936 47.907 0.000000 c3 -ATOM 2 N1 MOL 1 24.328 30.678 48.161 0.000000 nx -ATOM 3 C2 MOL 1 25.266 30.551 46.939 0.000000 c3 -ATOM 4 C3 MOL 1 24.098 32.145 48.605 0.000000 c3 -ATOM 5 C4 MOL 1 25.334 32.671 49.360 0.000000 c3 -ATOM 6 C5 MOL 1 25.167 34.067 49.965 0.000000 c3 -ATOM 7 O1 MOL 1 23.943 34.132 50.677 0.000000 os -ATOM 8 C6 MOL 1 23.884 33.771 52.005 0.000000 ca -ATOM 9 C7 MOL 1 24.903 33.926 52.958 0.000000 ca -ATOM 10 N2 MOL 1 24.708 33.676 54.281 0.000000 nb -ATOM 11 C8 MOL 1 23.468 33.241 54.652 0.000000 cp -ATOM 12 N3 MOL 1 22.441 33.021 53.789 0.000000 nb -ATOM 13 C9 MOL 1 22.670 33.286 52.483 0.000000 ca -ATOM 14 C10 MOL 1 23.213 32.943 56.100 0.000000 cp -ATOM 15 C11 MOL 1 24.247 32.970 57.049 0.000000 ca -ATOM 16 C12 MOL 1 24.021 32.608 58.375 0.000000 ca -ATOM 17 C13 MOL 1 22.754 32.203 58.778 0.000000 ca -ATOM 18 C14 MOL 1 21.696 32.190 57.869 0.000000 ca -ATOM 19 C15 MOL 1 20.296 31.781 58.314 0.000000 c3 -ATOM 20 N4 MOL 1 19.955 30.398 57.936 0.000000 n -ATOM 21 N5 MOL 1 19.435 30.228 56.650 0.000000 nc -ATOM 22 C16 MOL 1 19.083 29.070 56.187 0.000000 cd -ATOM 23 C17 MOL 1 19.317 27.930 57.063 0.000000 cd -ATOM 24 C18 MOL 1 19.847 28.086 58.297 0.000000 cc -ATOM 25 C19 MOL 1 20.199 29.387 58.837 0.000000 c -ATOM 26 O2 MOL 1 20.647 29.526 59.976 0.000000 o -ATOM 27 C20 MOL 1 18.461 28.904 54.850 0.000000 ca -ATOM 28 C21 MOL 1 18.011 30.039 54.149 0.000000 ca -ATOM 29 C22 MOL 1 17.356 29.919 52.925 0.000000 ca -ATOM 30 F1 MOL 1 16.919 31.029 52.285 0.000000 f -ATOM 31 C23 MOL 1 17.139 28.659 52.376 0.000000 ca -ATOM 32 C24 MOL 1 17.584 27.522 53.046 0.000000 ca -ATOM 33 F2 MOL 1 17.356 26.298 52.519 0.000000 f -ATOM 34 C25 MOL 1 18.247 27.643 54.268 0.000000 ca -ATOM 35 C26 MOL 1 21.928 32.577 56.550 0.000000 ca -ATOM 36 H1 MOL 1 22.408 29.982 48.823 0.000000 hx -ATOM 37 H2 MOL 1 23.235 28.901 47.661 0.000000 hx -ATOM 38 H3 MOL 1 22.485 30.433 47.081 0.000000 hx -ATOM 39 H4 MOL 1 26.220 31.026 47.175 0.000000 hx -ATOM 40 H5 MOL 1 24.785 31.040 46.089 0.000000 hx -ATOM 41 H6 MOL 1 25.417 29.487 46.751 0.000000 hx -ATOM 42 H7 MOL 1 23.848 32.723 47.713 0.000000 hx -ATOM 43 H8 MOL 1 23.231 32.120 49.270 0.000000 hx -ATOM 44 H9 MOL 1 25.594 31.973 50.157 0.000000 hc -ATOM 45 H10 MOL 1 26.182 32.727 48.677 0.000000 hc -ATOM 46 H11 MOL 1 26.043 34.327 50.559 0.000000 h1 -ATOM 47 H12 MOL 1 25.108 34.801 49.160 0.000000 h1 -ATOM 48 H13 MOL 1 25.873 34.317 52.693 0.000000 h4 -ATOM 49 H14 MOL 1 21.847 33.126 51.806 0.000000 h4 -ATOM 50 H15 MOL 1 25.252 33.255 56.772 0.000000 ha -ATOM 51 H16 MOL 1 24.840 32.630 59.081 0.000000 ha -ATOM 52 H17 MOL 1 22.593 31.893 59.800 0.000000 ha -ATOM 53 H18 MOL 1 20.184 31.949 59.389 0.000000 h1 -ATOM 54 H19 MOL 1 19.573 32.465 57.864 0.000000 h1 -ATOM 55 H20 MOL 1 19.079 26.922 56.759 0.000000 ha -ATOM 56 H21 MOL 1 20.018 27.219 58.920 0.000000 ha -ATOM 57 H22 MOL 1 18.147 31.030 54.554 0.000000 ha -ATOM 58 H23 MOL 1 16.618 28.558 51.435 0.000000 ha -ATOM 59 H24 MOL 1 18.572 26.730 54.743 0.000000 ha -ATOM 60 H25 MOL 1 21.098 32.549 55.860 0.000000 ha -ATOM 61 H26 MOL 1 24.783 30.211 48.937 0.000000 hn -BOND 1 1 2 1 C1 N1 -BOND 2 1 36 1 C1 H1 -BOND 3 1 37 1 C1 H2 -BOND 4 1 38 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 4 1 N1 C3 -BOND 7 2 61 1 N1 H26 -BOND 8 3 39 1 C2 H4 -BOND 9 3 40 1 C2 H5 -BOND 10 3 41 1 C2 H6 -BOND 11 4 5 1 C3 C4 -BOND 12 4 42 1 C3 H7 -BOND 13 4 43 1 C3 H8 -BOND 14 5 6 1 C4 C5 -BOND 15 5 44 1 C4 H9 -BOND 16 5 45 1 C4 H10 -BOND 17 6 7 1 C5 O1 -BOND 18 6 46 1 C5 H11 -BOND 19 6 47 1 C5 H12 -BOND 20 7 8 1 O1 C6 -BOND 21 8 9 7 C6 C7 -BOND 22 8 13 8 C6 C9 -BOND 23 9 10 8 C7 N2 -BOND 24 9 48 1 C7 H13 -BOND 25 10 11 7 N2 C8 -BOND 26 11 12 8 C8 N3 -BOND 27 11 14 1 C8 C10 -BOND 28 12 13 7 N3 C9 -BOND 29 13 49 1 C9 H14 -BOND 30 14 15 7 C10 C11 -BOND 31 14 35 8 C10 C26 -BOND 32 15 16 8 C11 C12 -BOND 33 15 50 1 C11 H15 -BOND 34 16 17 7 C12 C13 -BOND 35 16 51 1 C12 H16 -BOND 36 17 18 8 C13 C14 -BOND 37 17 52 1 C13 H17 -BOND 38 18 19 1 C14 C15 -BOND 39 18 35 7 C14 C26 -BOND 40 19 20 1 C15 N4 -BOND 41 19 53 1 C15 H18 -BOND 42 19 54 1 C15 H19 -BOND 43 20 21 1 N4 N5 -BOND 44 20 25 1 N4 C19 -BOND 45 21 22 2 N5 C16 -BOND 46 22 23 1 C16 C17 -BOND 47 22 27 1 C16 C20 -BOND 48 23 24 2 C17 C18 -BOND 49 23 55 1 C17 H20 -BOND 50 24 25 1 C18 C19 -BOND 51 24 56 1 C18 H21 -BOND 52 25 26 2 C19 O2 -BOND 53 27 28 7 C20 C21 -BOND 54 27 34 8 C20 C25 -BOND 55 28 29 8 C21 C22 -BOND 56 28 57 1 C21 H22 -BOND 57 29 30 1 C22 F1 -BOND 58 29 31 7 C22 C23 -BOND 59 31 32 8 C23 C24 -BOND 60 31 58 1 C23 H23 -BOND 61 32 33 1 C24 F2 -BOND 62 32 34 7 C24 C25 -BOND 63 34 59 1 C25 H24 -BOND 64 35 60 1 C26 H25 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/ligand.stxff deleted file mode 100644 index 50434e8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/ligand.stxff +++ /dev/null @@ -1,194 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan - -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm nb cp nb harmonic 125.790 110.000 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm nb ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nb cp nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm cp nb cp nb amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum.frcmod deleted file mode 100644 index 2730996..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum.frcmod +++ /dev/null @@ -1,483 +0,0 @@ -Force Field parameters of QWXKBTBMVIBWPV-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 18.988 -bt 12.011 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -aa-bx 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dm 482.900 1.030 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ad-cb 386.500 1.091 -ae-af 232.500 1.538 -ae-ci 386.500 1.091 -ae-cj 386.500 1.091 -af-ah 232.500 1.538 -af-ck 375.900 1.097 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bt 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-bq 378.600 1.398 -bp-dj 395.700 1.086 -bq-bs 353.600 1.349 -bq-bt 378.600 1.398 -bt-dk 395.700 1.086 -bu-dl 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dm 46.200 110.110 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-aa-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ad-cb 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-ci 60.100 108.010 -ab-ae-cj 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dm 46.200 110.110 -ae-ab-dm 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ck 46.800 109.800 -ae-af-cm 46.800 109.800 -af-ae-ci 46.700 110.560 -af-ae-cj 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -ah-af-ck 46.800 109.800 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bu 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-da 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-db 48.500 119.860 -av-bu-az 68.400 120.690 -av-bu-dl 48.500 119.860 -aw-av-bu 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-dc 48.700 119.880 -ax-aw-db 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dd 48.700 119.880 -ay-ax-dc 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bu 68.800 120.020 -az-ay-dd 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-de 47.500 109.560 -az-bb-df 47.500 109.560 -az-bu-dl 48.700 119.880 -bb-az-bu 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-de 61.500 108.880 -bc-bb-df 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-dg 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bt 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dh 49.000 121.760 -bh-bg-dg 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dh 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-di 48.700 119.880 -bl-bt-bq 68.800 120.020 -bl-bt-dk 48.700 119.880 -bm-bl-bt 68.800 120.020 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-di 48.700 119.880 -bn-bp-bq 68.800 120.020 -bn-bp-dj 48.700 119.880 -bo-bn-bp 89.300 118.960 -bp-bq-bs 89.300 118.960 -bp-bq-bt 68.800 120.020 -bq-bp-dj 48.700 119.880 -bq-bt-dk 48.700 119.880 -bs-bq-bt 89.300 118.960 -bv-aa-bw 38.800 109.750 -bv-aa-bx 38.800 109.750 -bw-aa-bx 38.800 109.750 -by-ad-bz 38.800 109.750 -by-ad-cb 38.800 109.750 -bz-ad-cb 38.800 109.750 -ci-ae-cj 38.800 109.750 -ck-af-cm 39.000 107.580 -cn-ah-ct 38.800 108.460 -de-bb-df 38.800 108.460 - -DIHE -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bt 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bt-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bt 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bt-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bt-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bt-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bp-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bp-bq-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bq-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bq-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cw 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-da 1.100000 180.000 2.0 -ao-aw-av-bu 1.100000 180.000 2.0 -av-ax-aw-db 1.100000 180.000 2.0 -aw-ay-ax-dc 1.100000 180.000 2.0 -ax-az-ay-dd 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bt 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bn-bq-bp-dj 1.100000 180.000 2.0 -bp-bs-bq-bt 1.100000 180.000 2.0 -bl-bq-bt-dk 1.100000 180.000 2.0 -av-az-bu-dl 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.70288 0.08320 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.05932 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum.mol2 deleted file mode 100644 index 44e6ece..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum.mol2 +++ /dev/null @@ -1,134 +0,0 @@ -@MOLECULE -LIG -61 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 22.998 29.936 47.907 aa 1 LIG -0.266273 - 2 N1 24.328 30.678 48.161 ab 1 LIG 0.020873 - 3 C2 25.266 30.551 46.939 ad 1 LIG -0.266273 - 4 C3 24.098 32.145 48.605 ae 1 LIG 0.093645 - 5 C4 25.334 32.671 49.360 af 1 LIG -0.078868 - 6 C5 25.167 34.067 49.965 ah 1 LIG 0.217436 - 7 O1 23.943 34.132 50.677 ai 1 LIG -0.431737 - 8 C6 23.884 33.771 52.005 aj 1 LIG 0.076402 - 9 C7 24.903 33.926 52.958 ak 1 LIG 0.212810 - 10 N2 24.708 33.676 54.281 an 1 LIG -0.551466 - 11 C8 23.468 33.241 54.652 ao 1 LIG 0.606335 - 12 N3 22.441 33.021 53.789 ap 1 LIG -0.551466 - 13 C9 22.670 33.286 52.483 aq 1 LIG 0.212810 - 14 C10 23.213 32.943 56.100 av 1 LIG -0.027143 - 15 C11 24.247 32.970 57.049 aw 1 LIG -0.164646 - 16 C12 24.021 32.608 58.375 ax 1 LIG -0.132525 - 17 C13 22.754 32.203 58.778 ay 1 LIG -0.184949 - 18 C14 21.696 32.190 57.869 az 1 LIG 0.093356 - 19 C15 20.296 31.781 58.314 bb 1 LIG 0.026334 - 20 N4 19.955 30.398 57.936 bc 1 LIG 0.043283 - 21 N5 19.435 30.228 56.650 bd 1 LIG -0.389010 - 22 C16 19.083 29.070 56.187 bf 1 LIG 0.216510 - 23 C17 19.317 27.930 57.063 bg 1 LIG -0.096558 - 24 C18 19.847 28.086 58.297 bh 1 LIG -0.193057 - 25 C19 20.199 29.387 58.837 bj 1 LIG 0.559957 - 26 O2 20.647 29.526 59.976 bk 1 LIG -0.621315 - 27 C20 18.461 28.904 54.850 bl 1 LIG 0.115848 - 28 C21 18.011 30.039 54.149 bm 1 LIG -0.265838 - 29 C22 17.356 29.919 52.925 bn 1 LIG 0.226781 - 30 F1 16.919 31.029 52.285 bo 1 LIG -0.156195 - 31 C23 17.139 28.659 52.376 bp 1 LIG -0.273078 - 32 C24 17.584 27.522 53.046 bq 1 LIG 0.226781 - 33 F2 17.356 26.298 52.519 bs 1 LIG -0.156195 - 34 C25 18.247 27.643 54.268 bt 1 LIG -0.265838 - 35 C26 21.928 32.577 56.550 bu 1 LIG -0.225039 - 36 H1 22.408 29.982 48.823 bv 1 LIG 0.149028 - 37 H2 23.235 28.901 47.661 bw 1 LIG 0.149028 - 38 H3 22.485 30.433 47.081 bx 1 LIG 0.149028 - 39 H4 26.220 31.026 47.175 by 1 LIG 0.149028 - 40 H5 24.785 31.040 46.089 bz 1 LIG 0.149028 - 41 H6 25.417 29.487 46.751 cb 1 LIG 0.149028 - 42 H7 23.848 32.723 47.713 ci 1 LIG 0.050486 - 43 H8 23.231 32.120 49.270 cj 1 LIG 0.050486 - 44 H9 25.594 31.973 50.157 ck 1 LIG 0.070308 - 45 H10 26.182 32.727 48.677 cm 1 LIG 0.070308 - 46 H11 26.043 34.327 50.559 cn 1 LIG 0.030590 - 47 H12 25.108 34.801 49.160 ct 1 LIG 0.030590 - 48 H13 25.873 34.317 52.693 cw 1 LIG 0.067273 - 49 H14 21.847 33.126 51.806 da 1 LIG 0.067273 - 50 H15 25.252 33.255 56.772 db 1 LIG 0.168344 - 51 H16 24.840 32.630 59.081 dc 1 LIG 0.159044 - 52 H17 22.593 31.893 59.800 dd 1 LIG 0.159321 - 53 H18 20.184 31.949 59.389 de 1 LIG 0.086052 - 54 H19 19.573 32.465 57.864 df 1 LIG 0.086052 - 55 H20 19.079 26.922 56.759 dg 1 LIG 0.123624 - 56 H21 20.018 27.219 58.920 dh 1 LIG 0.139772 - 57 H22 18.147 31.030 54.554 di 1 LIG 0.184847 - 58 H23 16.618 28.558 51.435 dj 1 LIG 0.195212 - 59 H24 18.572 26.730 54.743 dk 1 LIG 0.184847 - 60 H25 21.098 32.549 55.860 dl 1 LIG 0.200321 - 61 H26 24.783 30.211 48.937 dm 1 LIG 0.329397 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 2 4 1 - 7 2 61 1 - 8 3 39 1 - 9 3 40 1 - 10 3 41 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 6 1 - 15 5 44 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 34 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 1 - 58 29 31 2 - 59 31 32 1 - 60 31 58 1 - 61 32 33 1 - 62 32 34 2 - 63 34 59 1 - 64 35 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum_gaff.frcmod deleted file mode 100644 index 2730996..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum_gaff.frcmod +++ /dev/null @@ -1,483 +0,0 @@ -Force Field parameters of QWXKBTBMVIBWPV-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 18.988 -bp 12.011 -bq 12.011 -bs 18.988 -bt 12.011 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -aa-bx 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dm 482.900 1.030 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ad-cb 386.500 1.091 -ae-af 232.500 1.538 -ae-ci 386.500 1.091 -ae-cj 386.500 1.091 -af-ah 232.500 1.538 -af-ck 375.900 1.097 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bt 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 353.600 1.349 -bn-bp 378.600 1.398 -bp-bq 378.600 1.398 -bp-dj 395.700 1.086 -bq-bs 353.600 1.349 -bq-bt 378.600 1.398 -bt-dk 395.700 1.086 -bu-dl 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dm 46.200 110.110 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-aa-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ad-cb 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-ci 60.100 108.010 -ab-ae-cj 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dm 46.200 110.110 -ae-ab-dm 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ck 46.800 109.800 -ae-af-cm 46.800 109.800 -af-ae-ci 46.700 110.560 -af-ae-cj 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -ah-af-ck 46.800 109.800 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bu 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-da 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-db 48.500 119.860 -av-bu-az 68.400 120.690 -av-bu-dl 48.500 119.860 -aw-av-bu 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-dc 48.700 119.880 -ax-aw-db 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dd 48.700 119.880 -ay-ax-dc 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bu 68.800 120.020 -az-ay-dd 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-de 47.500 109.560 -az-bb-df 47.500 109.560 -az-bu-dl 48.700 119.880 -bb-az-bu 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-de 61.500 108.880 -bc-bb-df 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-dg 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bt 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dh 49.000 121.760 -bh-bg-dg 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dh 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-di 48.700 119.880 -bl-bt-bq 68.800 120.020 -bl-bt-dk 48.700 119.880 -bm-bl-bt 68.800 120.020 -bm-bn-bo 89.300 118.960 -bm-bn-bp 68.800 120.020 -bn-bm-di 48.700 119.880 -bn-bp-bq 68.800 120.020 -bn-bp-dj 48.700 119.880 -bo-bn-bp 89.300 118.960 -bp-bq-bs 89.300 118.960 -bp-bq-bt 68.800 120.020 -bq-bp-dj 48.700 119.880 -bq-bt-dk 48.700 119.880 -bs-bq-bt 89.300 118.960 -bv-aa-bw 38.800 109.750 -bv-aa-bx 38.800 109.750 -bw-aa-bx 38.800 109.750 -by-ad-bz 38.800 109.750 -by-ad-cb 38.800 109.750 -bz-ad-cb 38.800 109.750 -ci-ae-cj 38.800 109.750 -ck-af-cm 39.000 107.580 -cn-ah-ct 38.800 108.460 -de-bb-df 38.800 108.460 - -DIHE -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bu-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bt 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bt-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bt 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bt-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bt-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bt-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bp-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bp-bq-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bq-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bq-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cw 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-da 1.100000 180.000 2.0 -ao-aw-av-bu 1.100000 180.000 2.0 -av-ax-aw-db 1.100000 180.000 2.0 -aw-ay-ax-dc 1.100000 180.000 2.0 -ax-az-ay-dd 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bt 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bn-bq-bp-dj 1.100000 180.000 2.0 -bp-bs-bq-bt 1.100000 180.000 2.0 -bl-bq-bt-dk 1.100000 180.000 2.0 -av-az-bu-dl 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.70288 0.08320 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.70288 0.08320 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.05932 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum_stxat.mol2 deleted file mode 100644 index 57f3321..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum_stxat.mol2 +++ /dev/null @@ -1,134 +0,0 @@ -@MOLECULE -LIG -61 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 22.998 29.936 47.907 c3 1 LIG -0.266273 - 2 N1 24.328 30.678 48.161 nx 1 LIG 0.020873 - 3 C2 25.266 30.551 46.939 c3 1 LIG -0.266273 - 4 C3 24.098 32.145 48.605 c3 1 LIG 0.093645 - 5 C4 25.334 32.671 49.360 c3 1 LIG -0.078868 - 6 C5 25.167 34.067 49.965 c3 1 LIG 0.217436 - 7 O1 23.943 34.132 50.677 os 1 LIG -0.431737 - 8 C6 23.884 33.771 52.005 ca 1 LIG 0.076402 - 9 C7 24.903 33.926 52.958 ca 1 LIG 0.212810 - 10 N2 24.708 33.676 54.281 nb 1 LIG -0.551466 - 11 C8 23.468 33.241 54.652 cp 1 LIG 0.606335 - 12 N3 22.441 33.021 53.789 nb 1 LIG -0.551466 - 13 C9 22.670 33.286 52.483 ca 1 LIG 0.212810 - 14 C10 23.213 32.943 56.100 cp 1 LIG -0.027143 - 15 C11 24.247 32.970 57.049 ca 1 LIG -0.164646 - 16 C12 24.021 32.608 58.375 ca 1 LIG -0.132525 - 17 C13 22.754 32.203 58.778 ca 1 LIG -0.184949 - 18 C14 21.696 32.190 57.869 ca 1 LIG 0.093356 - 19 C15 20.296 31.781 58.314 c3 1 LIG 0.026334 - 20 N4 19.955 30.398 57.936 n 1 LIG 0.043283 - 21 N5 19.435 30.228 56.650 nc 1 LIG -0.389010 - 22 C16 19.083 29.070 56.187 cd 1 LIG 0.216510 - 23 C17 19.317 27.930 57.063 cd 1 LIG -0.096558 - 24 C18 19.847 28.086 58.297 cc 1 LIG -0.193057 - 25 C19 20.199 29.387 58.837 c 1 LIG 0.559957 - 26 O2 20.647 29.526 59.976 o 1 LIG -0.621315 - 27 C20 18.461 28.904 54.850 ca 1 LIG 0.115848 - 28 C21 18.011 30.039 54.149 ca 1 LIG -0.265838 - 29 C22 17.356 29.919 52.925 ca 1 LIG 0.226781 - 30 F1 16.919 31.029 52.285 f 1 LIG -0.156195 - 31 C23 17.139 28.659 52.376 ca 1 LIG -0.273078 - 32 C24 17.584 27.522 53.046 ca 1 LIG 0.226781 - 33 F2 17.356 26.298 52.519 f 1 LIG -0.156195 - 34 C25 18.247 27.643 54.268 ca 1 LIG -0.265838 - 35 C26 21.928 32.577 56.550 ca 1 LIG -0.225039 - 36 H1 22.408 29.982 48.823 hx 1 LIG 0.149028 - 37 H2 23.235 28.901 47.661 hx 1 LIG 0.149028 - 38 H3 22.485 30.433 47.081 hx 1 LIG 0.149028 - 39 H4 26.220 31.026 47.175 hx 1 LIG 0.149028 - 40 H5 24.785 31.040 46.089 hx 1 LIG 0.149028 - 41 H6 25.417 29.487 46.751 hx 1 LIG 0.149028 - 42 H7 23.848 32.723 47.713 hx 1 LIG 0.050486 - 43 H8 23.231 32.120 49.270 hx 1 LIG 0.050486 - 44 H9 25.594 31.973 50.157 hc 1 LIG 0.070308 - 45 H10 26.182 32.727 48.677 hc 1 LIG 0.070308 - 46 H11 26.043 34.327 50.559 h1 1 LIG 0.030590 - 47 H12 25.108 34.801 49.160 h1 1 LIG 0.030590 - 48 H13 25.873 34.317 52.693 h4 1 LIG 0.067273 - 49 H14 21.847 33.126 51.806 h4 1 LIG 0.067273 - 50 H15 25.252 33.255 56.772 ha 1 LIG 0.168344 - 51 H16 24.840 32.630 59.081 ha 1 LIG 0.159044 - 52 H17 22.593 31.893 59.800 ha 1 LIG 0.159321 - 53 H18 20.184 31.949 59.389 h1 1 LIG 0.086052 - 54 H19 19.573 32.465 57.864 h1 1 LIG 0.086052 - 55 H20 19.079 26.922 56.759 ha 1 LIG 0.123624 - 56 H21 20.018 27.219 58.920 ha 1 LIG 0.139772 - 57 H22 18.147 31.030 54.554 ha 1 LIG 0.184847 - 58 H23 16.618 28.558 51.435 ha 1 LIG 0.195212 - 59 H24 18.572 26.730 54.743 ha 1 LIG 0.184847 - 60 H25 21.098 32.549 55.860 ha 1 LIG 0.200321 - 61 H26 24.783 30.211 48.937 hn 1 LIG 0.329397 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 2 4 1 - 7 2 61 1 - 8 3 39 1 - 9 3 40 1 - 10 3 41 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 6 1 - 15 5 44 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 34 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 1 - 58 29 31 2 - 59 31 32 1 - 60 31 58 1 - 61 32 33 1 - 62 32 34 2 - 63 34 59 1 - 64 35 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum_sybyl.mol2 deleted file mode 100644 index 7d89c5e..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402756-2.7/vacuum_sybyl.mol2 +++ /dev/null @@ -1,134 +0,0 @@ -@MOLECULE -LIG -61 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 22.998 29.936 47.907 C.aa 1 LIG -0.266273 - 2 N1 24.328 30.678 48.161 N.ab 1 LIG 0.020873 - 3 C2 25.266 30.551 46.939 C.ad 1 LIG -0.266273 - 4 C3 24.098 32.145 48.605 C.ae 1 LIG 0.093645 - 5 C4 25.334 32.671 49.360 C.af 1 LIG -0.078868 - 6 C5 25.167 34.067 49.965 C.ah 1 LIG 0.217436 - 7 O1 23.943 34.132 50.677 O.ai 1 LIG -0.431737 - 8 C6 23.884 33.771 52.005 C.aj 1 LIG 0.076402 - 9 C7 24.903 33.926 52.958 C.ak 1 LIG 0.212810 - 10 N2 24.708 33.676 54.281 N.an 1 LIG -0.551466 - 11 C8 23.468 33.241 54.652 C.ao 1 LIG 0.606335 - 12 N3 22.441 33.021 53.789 N.ap 1 LIG -0.551466 - 13 C9 22.670 33.286 52.483 C.aq 1 LIG 0.212810 - 14 C10 23.213 32.943 56.100 C.av 1 LIG -0.027143 - 15 C11 24.247 32.970 57.049 C.aw 1 LIG -0.164646 - 16 C12 24.021 32.608 58.375 C.ax 1 LIG -0.132525 - 17 C13 22.754 32.203 58.778 C.ay 1 LIG -0.184949 - 18 C14 21.696 32.190 57.869 C.az 1 LIG 0.093356 - 19 C15 20.296 31.781 58.314 C.bb 1 LIG 0.026334 - 20 N4 19.955 30.398 57.936 N.bc 1 LIG 0.043283 - 21 N5 19.435 30.228 56.650 N.bd 1 LIG -0.389010 - 22 C16 19.083 29.070 56.187 C.bf 1 LIG 0.216510 - 23 C17 19.317 27.930 57.063 C.bg 1 LIG -0.096558 - 24 C18 19.847 28.086 58.297 C.bh 1 LIG -0.193057 - 25 C19 20.199 29.387 58.837 C.bj 1 LIG 0.559957 - 26 O2 20.647 29.526 59.976 O.bk 1 LIG -0.621315 - 27 C20 18.461 28.904 54.850 C.bl 1 LIG 0.115848 - 28 C21 18.011 30.039 54.149 C.bm 1 LIG -0.265838 - 29 C22 17.356 29.919 52.925 C.bn 1 LIG 0.226781 - 30 F1 16.919 31.029 52.285 F.bo 1 LIG -0.156195 - 31 C23 17.139 28.659 52.376 C.bp 1 LIG -0.273078 - 32 C24 17.584 27.522 53.046 C.bq 1 LIG 0.226781 - 33 F2 17.356 26.298 52.519 F.bs 1 LIG -0.156195 - 34 C25 18.247 27.643 54.268 C.bt 1 LIG -0.265838 - 35 C26 21.928 32.577 56.550 C.bu 1 LIG -0.225039 - 36 H1 22.408 29.982 48.823 H.bv 1 LIG 0.149028 - 37 H2 23.235 28.901 47.661 H.bw 1 LIG 0.149028 - 38 H3 22.485 30.433 47.081 H.bx 1 LIG 0.149028 - 39 H4 26.220 31.026 47.175 H.by 1 LIG 0.149028 - 40 H5 24.785 31.040 46.089 H.bz 1 LIG 0.149028 - 41 H6 25.417 29.487 46.751 H.cb 1 LIG 0.149028 - 42 H7 23.848 32.723 47.713 H.ci 1 LIG 0.050486 - 43 H8 23.231 32.120 49.270 H.cj 1 LIG 0.050486 - 44 H9 25.594 31.973 50.157 H.ck 1 LIG 0.070308 - 45 H10 26.182 32.727 48.677 H.cm 1 LIG 0.070308 - 46 H11 26.043 34.327 50.559 H.cn 1 LIG 0.030590 - 47 H12 25.108 34.801 49.160 H.ct 1 LIG 0.030590 - 48 H13 25.873 34.317 52.693 H.cw 1 LIG 0.067273 - 49 H14 21.847 33.126 51.806 H.da 1 LIG 0.067273 - 50 H15 25.252 33.255 56.772 H.db 1 LIG 0.168344 - 51 H16 24.840 32.630 59.081 H.dc 1 LIG 0.159044 - 52 H17 22.593 31.893 59.800 H.dd 1 LIG 0.159321 - 53 H18 20.184 31.949 59.389 H.de 1 LIG 0.086052 - 54 H19 19.573 32.465 57.864 H.df 1 LIG 0.086052 - 55 H20 19.079 26.922 56.759 H.dg 1 LIG 0.123624 - 56 H21 20.018 27.219 58.920 H.dh 1 LIG 0.139772 - 57 H22 18.147 31.030 54.554 H.di 1 LIG 0.184847 - 58 H23 16.618 28.558 51.435 H.dj 1 LIG 0.195212 - 59 H24 18.572 26.730 54.743 H.dk 1 LIG 0.184847 - 60 H25 21.098 32.549 55.860 H.dl 1 LIG 0.200321 - 61 H26 24.783 30.211 48.937 H.dm 1 LIG 0.329397 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 2 4 1 - 7 2 61 1 - 8 3 39 1 - 9 3 40 1 - 10 3 41 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 6 1 - 15 5 44 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 34 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 1 - 58 29 31 2 - 59 31 32 1 - 60 31 58 1 - 61 32 33 1 - 62 32 34 2 - 63 34 59 1 - 64 35 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L1.frcmod deleted file mode 100644 index e9184ce..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L1.frcmod +++ /dev/null @@ -1,483 +0,0 @@ -Force Field parameters of DNECYDMFUWXITK-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 18.988 -bs 12.011 -bt 12.011 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bu 386.500 1.091 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dm 482.900 1.030 -ad-bx 386.500 1.091 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ae-af 232.500 1.538 -ae-cb 386.500 1.091 -ae-ci 386.500 1.091 -af-ah 232.500 1.538 -af-cj 375.900 1.097 -af-ck 375.900 1.097 -ah-ai 284.800 1.432 -ah-cm 375.900 1.097 -ah-cn 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-ct 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-cw 390.100 1.089 -av-aw 368.400 1.406 -av-bt 368.400 1.406 -aw-ax 378.600 1.398 -aw-da 395.700 1.086 -ax-ay 378.600 1.398 -ax-db 395.700 1.086 -ay-az 378.600 1.398 -ay-dc 395.700 1.086 -az-bb 250.300 1.516 -az-bt 378.600 1.398 -bb-bc 263.800 1.462 -bb-dd 375.900 1.097 -bb-de 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-df 400.100 1.084 -bh-bj 295.400 1.468 -bh-dg 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bs 378.600 1.398 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-di 395.700 1.086 -bo-bp 378.600 1.398 -bo-dj 395.700 1.086 -bp-bq 353.600 1.349 -bp-bs 378.600 1.398 -bs-dk 395.700 1.086 -bt-dl 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dm 46.200 110.110 -ab-aa-bu 60.100 108.010 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-cb 60.100 108.010 -ab-ae-ci 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dm 46.200 110.110 -ae-ab-dm 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cj 46.800 109.800 -ae-af-ck 46.800 109.800 -af-ae-cb 46.700 110.560 -af-ae-ci 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cm 46.900 109.560 -af-ah-cn 46.900 109.560 -ah-af-cj 46.800 109.800 -ah-af-ck 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cm 62.400 109.780 -ai-ah-cn 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-ct 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-cw 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-ct 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bt 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-cw 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-da 48.500 119.860 -av-bt-az 68.400 120.690 -av-bt-dl 48.500 119.860 -aw-av-bt 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-db 48.700 119.880 -ax-aw-da 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dc 48.700 119.880 -ay-ax-db 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bt 68.800 120.020 -az-ay-dc 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-dd 47.500 109.560 -az-bb-de 47.500 109.560 -az-bt-dl 48.700 119.880 -bb-az-bt 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-dd 61.500 108.880 -bc-bb-de 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-df 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bs 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dg 49.000 121.760 -bh-bg-df 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dg 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bl-bs-bp 68.800 120.020 -bl-bs-dk 48.700 119.880 -bm-bl-bs 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-di 48.700 119.880 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dj 48.700 119.880 -bo-bn-di 48.700 119.880 -bo-bp-bq 89.300 118.960 -bo-bp-bs 68.800 120.020 -bp-bo-dj 48.700 119.880 -bp-bs-dk 48.700 119.880 -bq-bp-bs 89.300 118.960 -bu-aa-bv 38.800 109.750 -bu-aa-bw 38.800 109.750 -bv-aa-bw 38.800 109.750 -bx-ad-by 38.800 109.750 -bx-ad-bz 38.800 109.750 -by-ad-bz 38.800 109.750 -cb-ae-ci 38.800 109.750 -cj-af-ck 39.000 107.580 -cm-ah-cn 38.800 108.460 -dd-bb-de 38.800 108.460 - -DIHE -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ct 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bt-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bt-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bt-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bt-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bs-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bs-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bs-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bs-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-av-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-aw-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-ax-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bg-bh-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dh-bm-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bn-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-ct 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-cw 1.100000 180.000 2.0 -ao-aw-av-bt 1.100000 180.000 2.0 -av-ax-aw-da 1.100000 180.000 2.0 -aw-ay-ax-db 1.100000 180.000 2.0 -ax-az-ay-dc 1.100000 180.000 2.0 -ay-bb-az-bt 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-df 1.100000 180.000 2.0 -bg-bj-bh-dg 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bs 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-di 1.100000 180.000 2.0 -bn-bp-bo-dj 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bs-dk 1.100000 180.000 2.0 -av-az-bt-dl 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.70288 0.08320 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L1.mol2 deleted file mode 100644 index c38a418..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L1.mol2 +++ /dev/null @@ -1,134 +0,0 @@ -@MOLECULE -L1 -61 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.372 31.222 46.664 aa 1 L1 -0.337122 - 2 N1 24.229 31.676 47.597 ab 1 L1 -0.026813 - 3 C2 24.160 30.825 48.881 ad 1 L1 -0.337122 - 4 C3 24.181 33.209 47.825 ae 1 L1 -0.030011 - 5 C4 25.404 33.808 48.565 af 1 L1 -0.070788 - 6 C5 25.449 33.618 50.093 ah 1 L1 0.223165 - 7 O1 24.150 33.827 50.636 ai 1 L1 -0.411392 - 8 C6 23.971 33.672 51.993 aj 1 L1 0.083240 - 9 C7 24.955 33.901 52.969 ak 1 L1 0.214338 - 10 N2 24.719 33.745 54.298 an 1 L1 -0.552968 - 11 C8 23.464 33.351 54.661 ao 1 L1 0.603584 - 12 N3 22.444 33.132 53.785 ap 1 L1 -0.552968 - 13 C9 22.713 33.299 52.467 aq 1 L1 0.214338 - 14 C10 23.207 33.041 56.108 av 1 L1 -0.027065 - 15 C11 24.246 33.069 57.056 aw 1 L1 -0.165824 - 16 C12 24.033 32.678 58.375 ax 1 L1 -0.133660 - 17 C13 22.772 32.248 58.776 ay 1 L1 -0.186480 - 18 C14 21.712 32.236 57.873 az 1 L1 0.092480 - 19 C15 20.320 31.811 58.328 bb 1 L1 0.028000 - 20 N4 19.967 30.434 57.935 bc 1 L1 0.041841 - 21 N5 19.420 30.285 56.658 bd 1 L1 -0.395405 - 22 C16 19.047 29.136 56.190 bf 1 L1 0.215969 - 23 C17 19.294 27.983 57.043 bg 1 L1 -0.097154 - 24 C18 19.847 28.117 58.271 bh 1 L1 -0.194386 - 25 C19 20.207 29.408 58.828 bj 1 L1 0.560211 - 26 O2 20.647 29.528 59.974 bk 1 L1 -0.623568 - 27 C20 18.392 28.988 54.865 bl 1 L1 0.110035 - 28 C21 18.247 27.742 54.231 bm 1 L1 -0.195539 - 29 C22 17.589 27.634 53.005 bn 1 L1 -0.133487 - 30 C23 17.056 28.768 52.396 bo 1 L1 -0.202792 - 31 C24 17.191 30.012 53.006 bp 1 L1 0.223307 - 32 F1 16.672 31.119 52.423 bq 1 L1 -0.169340 - 33 C25 17.857 30.121 54.225 bs 1 L1 -0.258576 - 34 C26 21.931 32.648 56.555 bt 1 L1 -0.225135 - 35 H1 25.308 31.811 45.747 bu 1 L1 0.174864 - 36 H2 25.224 30.160 46.455 bv 1 L1 0.174864 - 37 H3 26.319 31.388 47.176 bw 1 L1 0.174864 - 38 H4 23.408 31.266 49.538 bx 1 L1 0.174864 - 39 H5 25.145 30.811 49.344 by 1 L1 0.174864 - 40 H6 23.871 29.821 48.575 bz 1 L1 0.174864 - 41 H7 24.097 33.621 46.818 cb 1 L1 0.123309 - 42 H8 23.236 33.413 48.336 ci 1 L1 0.123309 - 43 H9 26.338 33.460 48.128 cj 1 L1 0.053118 - 44 H10 25.394 34.882 48.378 ck 1 L1 0.053118 - 45 H11 25.812 32.625 50.357 cm 1 L1 0.032203 - 46 H12 26.166 34.327 50.507 cn 1 L1 0.032203 - 47 H13 25.952 34.220 52.707 ct 1 L1 0.068133 - 48 H14 21.887 33.126 51.788 cw 1 L1 0.068133 - 49 H15 25.244 33.374 56.776 da 1 L1 0.165958 - 50 H16 24.851 32.701 59.081 db 1 L1 0.155381 - 51 H17 22.620 31.925 59.795 dc 1 L1 0.156343 - 52 H18 20.223 31.963 59.407 dd 1 L1 0.083830 - 53 H19 19.589 32.498 57.900 de 1 L1 0.083830 - 54 H20 19.040 26.981 56.732 df 1 L1 0.118972 - 55 H21 20.018 27.241 58.879 dg 1 L1 0.136163 - 56 H22 18.647 26.835 54.659 dh 1 L1 0.151747 - 57 H23 17.497 26.669 52.529 di 1 L1 0.160493 - 58 H24 16.539 28.685 51.452 dj 1 L1 0.170613 - 59 H25 17.934 31.100 54.676 dk 1 L1 0.183749 - 60 H26 21.098 32.618 55.868 dl 1 L1 0.199302 - 61 H27 23.373 31.468 47.097 dm 1 L1 0.347993 -@BOND - 1 1 2 1 - 2 1 35 1 - 3 1 36 1 - 4 1 37 1 - 5 2 3 1 - 6 2 4 1 - 7 2 61 1 - 8 3 38 1 - 9 3 39 1 - 10 3 40 1 - 11 4 5 1 - 12 4 41 1 - 13 4 42 1 - 14 5 6 1 - 15 5 43 1 - 16 5 44 1 - 17 6 7 1 - 18 6 45 1 - 19 6 46 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 47 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 48 1 - 30 14 15 2 - 31 14 34 1 - 32 15 16 1 - 33 15 49 1 - 34 16 17 2 - 35 16 50 1 - 36 17 18 1 - 37 17 51 1 - 38 18 19 1 - 39 18 34 2 - 40 19 20 1 - 41 19 52 1 - 42 19 53 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 54 1 - 50 24 25 1 - 51 24 55 1 - 52 25 26 2 - 53 27 28 2 - 54 27 33 1 - 55 28 29 1 - 56 28 56 1 - 57 29 30 2 - 58 29 57 1 - 59 30 31 1 - 60 30 58 1 - 61 31 32 1 - 62 31 33 2 - 63 33 59 1 - 64 34 60 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L2.frcmod deleted file mode 100644 index e9184ce..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L2.frcmod +++ /dev/null @@ -1,483 +0,0 @@ -Force Field parameters of DNECYDMFUWXITK-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 18.988 -bs 12.011 -bt 12.011 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bu 386.500 1.091 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dm 482.900 1.030 -ad-bx 386.500 1.091 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ae-af 232.500 1.538 -ae-cb 386.500 1.091 -ae-ci 386.500 1.091 -af-ah 232.500 1.538 -af-cj 375.900 1.097 -af-ck 375.900 1.097 -ah-ai 284.800 1.432 -ah-cm 375.900 1.097 -ah-cn 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-ct 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-cw 390.100 1.089 -av-aw 368.400 1.406 -av-bt 368.400 1.406 -aw-ax 378.600 1.398 -aw-da 395.700 1.086 -ax-ay 378.600 1.398 -ax-db 395.700 1.086 -ay-az 378.600 1.398 -ay-dc 395.700 1.086 -az-bb 250.300 1.516 -az-bt 378.600 1.398 -bb-bc 263.800 1.462 -bb-dd 375.900 1.097 -bb-de 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-df 400.100 1.084 -bh-bj 295.400 1.468 -bh-dg 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bs 378.600 1.398 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-di 395.700 1.086 -bo-bp 378.600 1.398 -bo-dj 395.700 1.086 -bp-bq 353.600 1.349 -bp-bs 378.600 1.398 -bs-dk 395.700 1.086 -bt-dl 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dm 46.200 110.110 -ab-aa-bu 60.100 108.010 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-cb 60.100 108.010 -ab-ae-ci 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dm 46.200 110.110 -ae-ab-dm 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cj 46.800 109.800 -ae-af-ck 46.800 109.800 -af-ae-cb 46.700 110.560 -af-ae-ci 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cm 46.900 109.560 -af-ah-cn 46.900 109.560 -ah-af-cj 46.800 109.800 -ah-af-ck 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cm 62.400 109.780 -ai-ah-cn 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-ct 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-cw 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-ct 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bt 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-cw 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-da 48.500 119.860 -av-bt-az 68.400 120.690 -av-bt-dl 48.500 119.860 -aw-av-bt 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-db 48.700 119.880 -ax-aw-da 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dc 48.700 119.880 -ay-ax-db 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bt 68.800 120.020 -az-ay-dc 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-dd 47.500 109.560 -az-bb-de 47.500 109.560 -az-bt-dl 48.700 119.880 -bb-az-bt 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-dd 61.500 108.880 -bc-bb-de 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-df 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bs 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dg 49.000 121.760 -bh-bg-df 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dg 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bl-bs-bp 68.800 120.020 -bl-bs-dk 48.700 119.880 -bm-bl-bs 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-di 48.700 119.880 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dj 48.700 119.880 -bo-bn-di 48.700 119.880 -bo-bp-bq 89.300 118.960 -bo-bp-bs 68.800 120.020 -bp-bo-dj 48.700 119.880 -bp-bs-dk 48.700 119.880 -bq-bp-bs 89.300 118.960 -bu-aa-bv 38.800 109.750 -bu-aa-bw 38.800 109.750 -bv-aa-bw 38.800 109.750 -bx-ad-by 38.800 109.750 -bx-ad-bz 38.800 109.750 -by-ad-bz 38.800 109.750 -cb-ae-ci 38.800 109.750 -cj-af-ck 39.000 107.580 -cm-ah-cn 38.800 108.460 -dd-bb-de 38.800 108.460 - -DIHE -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ct 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bt-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bt-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bt-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bt-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bs-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bs-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bs-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bs-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-av-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-aw-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-ax-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bg-bh-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dh-bm-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bn-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-ct 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-cw 1.100000 180.000 2.0 -ao-aw-av-bt 1.100000 180.000 2.0 -av-ax-aw-da 1.100000 180.000 2.0 -aw-ay-ax-db 1.100000 180.000 2.0 -ax-az-ay-dc 1.100000 180.000 2.0 -ay-bb-az-bt 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-df 1.100000 180.000 2.0 -bg-bj-bh-dg 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bs 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-di 1.100000 180.000 2.0 -bn-bp-bo-dj 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bs-dk 1.100000 180.000 2.0 -av-az-bt-dl 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.70288 0.08320 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L2.mol2 deleted file mode 100644 index e8e68d5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/L2.mol2 +++ /dev/null @@ -1,134 +0,0 @@ -@MOLECULE -L2 -61 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.372 31.222 46.664 aa 1 L2 -0.337122 - 2 N1 24.229 31.676 47.597 ab 1 L2 -0.026813 - 3 C2 24.160 30.825 48.881 ad 1 L2 -0.337122 - 4 C3 24.181 33.209 47.825 ae 1 L2 -0.030011 - 5 C4 25.404 33.808 48.565 af 1 L2 -0.070788 - 6 C5 25.449 33.618 50.093 ah 1 L2 0.223165 - 7 O1 24.150 33.827 50.636 ai 1 L2 -0.411392 - 8 C6 23.971 33.672 51.993 aj 1 L2 0.083240 - 9 C7 24.955 33.901 52.969 ak 1 L2 0.214338 - 10 N2 24.719 33.745 54.298 an 1 L2 -0.552968 - 11 C8 23.464 33.351 54.661 ao 1 L2 0.603584 - 12 N3 22.444 33.132 53.785 ap 1 L2 -0.552968 - 13 C9 22.713 33.299 52.467 aq 1 L2 0.214338 - 14 C10 23.207 33.041 56.108 av 1 L2 -0.027065 - 15 C11 24.246 33.069 57.056 aw 1 L2 -0.165824 - 16 C12 24.033 32.678 58.375 ax 1 L2 -0.133660 - 17 C13 22.772 32.248 58.776 ay 1 L2 -0.186480 - 18 C14 21.712 32.236 57.873 az 1 L2 0.092480 - 19 C15 20.320 31.811 58.328 bb 1 L2 0.028000 - 20 N4 19.967 30.434 57.935 bc 1 L2 0.041841 - 21 N5 19.420 30.285 56.658 bd 1 L2 -0.395405 - 22 C16 19.047 29.136 56.190 bf 1 L2 0.215969 - 23 C17 19.294 27.983 57.043 bg 1 L2 -0.097154 - 24 C18 19.847 28.117 58.271 bh 1 L2 -0.194386 - 25 C19 20.207 29.408 58.828 bj 1 L2 0.560211 - 26 O2 20.647 29.528 59.974 bk 1 L2 -0.623568 - 27 C20 18.392 28.988 54.865 bl 1 L2 0.110035 - 28 C21 18.247 27.742 54.231 bm 1 L2 -0.195539 - 29 C22 17.589 27.634 53.005 bn 1 L2 -0.133487 - 30 C23 17.056 28.768 52.396 bo 1 L2 -0.202792 - 31 C24 17.191 30.012 53.006 bp 1 L2 0.223307 - 32 F1 16.672 31.119 52.423 bq 1 L2 -0.169340 - 33 C25 17.857 30.121 54.225 bs 1 L2 -0.258576 - 34 C26 21.931 32.648 56.555 bt 1 L2 -0.225135 - 35 H1 25.308 31.811 45.747 bu 1 L2 0.174864 - 36 H2 25.224 30.160 46.455 bv 1 L2 0.174864 - 37 H3 26.319 31.388 47.176 bw 1 L2 0.174864 - 38 H4 23.408 31.266 49.538 bx 1 L2 0.174864 - 39 H5 25.145 30.811 49.344 by 1 L2 0.174864 - 40 H6 23.871 29.821 48.575 bz 1 L2 0.174864 - 41 H7 24.097 33.621 46.818 cb 1 L2 0.123309 - 42 H8 23.236 33.413 48.336 ci 1 L2 0.123309 - 43 H9 26.338 33.460 48.128 cj 1 L2 0.053118 - 44 H10 25.394 34.882 48.378 ck 1 L2 0.053118 - 45 H11 25.812 32.625 50.357 cm 1 L2 0.032203 - 46 H12 26.166 34.327 50.507 cn 1 L2 0.032203 - 47 H13 25.952 34.220 52.707 ct 1 L2 0.068133 - 48 H14 21.887 33.126 51.788 cw 1 L2 0.068133 - 49 H15 25.244 33.374 56.776 da 1 L2 0.165958 - 50 H16 24.851 32.701 59.081 db 1 L2 0.155381 - 51 H17 22.620 31.925 59.795 dc 1 L2 0.156343 - 52 H18 20.223 31.963 59.407 dd 1 L2 0.083830 - 53 H19 19.589 32.498 57.900 de 1 L2 0.083830 - 54 H20 19.040 26.981 56.732 df 1 L2 0.118972 - 55 H21 20.018 27.241 58.879 dg 1 L2 0.136163 - 56 H22 18.647 26.835 54.659 dh 1 L2 0.151747 - 57 H23 17.497 26.669 52.529 di 1 L2 0.160493 - 58 H24 16.539 28.685 51.452 dj 1 L2 0.170613 - 59 H25 17.934 31.100 54.676 dk 1 L2 0.183749 - 60 H26 21.098 32.618 55.868 dl 1 L2 0.199302 - 61 H27 23.373 31.468 47.097 dm 1 L2 0.347993 -@BOND - 1 1 2 1 - 2 1 35 1 - 3 1 36 1 - 4 1 37 1 - 5 2 3 1 - 6 2 4 1 - 7 2 61 1 - 8 3 38 1 - 9 3 39 1 - 10 3 40 1 - 11 4 5 1 - 12 4 41 1 - 13 4 42 1 - 14 5 6 1 - 15 5 43 1 - 16 5 44 1 - 17 6 7 1 - 18 6 45 1 - 19 6 46 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 47 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 48 1 - 30 14 15 2 - 31 14 34 1 - 32 15 16 1 - 33 15 49 1 - 34 16 17 2 - 35 16 50 1 - 36 17 18 1 - 37 17 51 1 - 38 18 19 1 - 39 18 34 2 - 40 19 20 1 - 41 19 52 1 - 42 19 53 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 54 1 - 50 24 25 1 - 51 24 55 1 - 52 25 26 2 - 53 27 28 2 - 54 27 33 1 - 55 28 29 1 - 56 28 56 1 - 57 29 30 2 - 58 29 57 1 - 59 30 31 1 - 60 30 58 1 - 61 31 32 1 - 62 31 33 2 - 63 33 59 1 - 64 34 60 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/leaprc_header deleted file mode 100644 index eee27f9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/leaprc_header +++ /dev/null @@ -1,64 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "O" "sp3" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "N" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp3" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "O" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "F" "sp3" } - { "bs" "C" "sp2" } - { "bt" "C" "sp2" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/ligand.ac deleted file mode 100644 index 29715e8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/ligand.ac +++ /dev/null @@ -1,127 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H27 C26 N5 O2 F1 -ATOM 1 C1 MOL 1 25.372 31.222 46.664 0.000000 c3 -ATOM 2 N1 MOL 1 24.229 31.676 47.597 0.000000 nx -ATOM 3 C2 MOL 1 24.160 30.825 48.881 0.000000 c3 -ATOM 4 C3 MOL 1 24.181 33.209 47.825 0.000000 c3 -ATOM 5 C4 MOL 1 25.404 33.808 48.565 0.000000 c3 -ATOM 6 C5 MOL 1 25.449 33.618 50.093 0.000000 c3 -ATOM 7 O1 MOL 1 24.150 33.827 50.636 0.000000 os -ATOM 8 C6 MOL 1 23.971 33.672 51.993 0.000000 ca -ATOM 9 C7 MOL 1 24.955 33.901 52.969 0.000000 ca -ATOM 10 N2 MOL 1 24.719 33.745 54.298 0.000000 nb -ATOM 11 C8 MOL 1 23.464 33.351 54.661 0.000000 cp -ATOM 12 N3 MOL 1 22.444 33.132 53.785 0.000000 nb -ATOM 13 C9 MOL 1 22.713 33.299 52.467 0.000000 ca -ATOM 14 C10 MOL 1 23.207 33.041 56.108 0.000000 cp -ATOM 15 C11 MOL 1 24.246 33.069 57.056 0.000000 ca -ATOM 16 C12 MOL 1 24.033 32.678 58.375 0.000000 ca -ATOM 17 C13 MOL 1 22.772 32.248 58.776 0.000000 ca -ATOM 18 C14 MOL 1 21.712 32.236 57.873 0.000000 ca -ATOM 19 C15 MOL 1 20.320 31.811 58.328 0.000000 c3 -ATOM 20 N4 MOL 1 19.967 30.434 57.935 0.000000 n -ATOM 21 N5 MOL 1 19.420 30.285 56.658 0.000000 nc -ATOM 22 C16 MOL 1 19.047 29.136 56.190 0.000000 cd -ATOM 23 C17 MOL 1 19.294 27.983 57.043 0.000000 cd -ATOM 24 C18 MOL 1 19.847 28.117 58.271 0.000000 cc -ATOM 25 C19 MOL 1 20.207 29.408 58.828 0.000000 c -ATOM 26 O2 MOL 1 20.647 29.528 59.974 0.000000 o -ATOM 27 C20 MOL 1 18.392 28.988 54.865 0.000000 ca -ATOM 28 C21 MOL 1 18.247 27.742 54.231 0.000000 ca -ATOM 29 C22 MOL 1 17.589 27.634 53.005 0.000000 ca -ATOM 30 C23 MOL 1 17.056 28.768 52.396 0.000000 ca -ATOM 31 C24 MOL 1 17.191 30.012 53.006 0.000000 ca -ATOM 32 F1 MOL 1 16.672 31.119 52.423 0.000000 f -ATOM 33 C25 MOL 1 17.857 30.121 54.225 0.000000 ca -ATOM 34 C26 MOL 1 21.931 32.648 56.555 0.000000 ca -ATOM 35 H1 MOL 1 25.308 31.811 45.747 0.000000 hx -ATOM 36 H2 MOL 1 25.224 30.160 46.455 0.000000 hx -ATOM 37 H3 MOL 1 26.319 31.388 47.176 0.000000 hx -ATOM 38 H4 MOL 1 23.408 31.266 49.538 0.000000 hx -ATOM 39 H5 MOL 1 25.145 30.811 49.344 0.000000 hx -ATOM 40 H6 MOL 1 23.871 29.821 48.575 0.000000 hx -ATOM 41 H7 MOL 1 24.097 33.621 46.818 0.000000 hx -ATOM 42 H8 MOL 1 23.236 33.413 48.336 0.000000 hx -ATOM 43 H9 MOL 1 26.338 33.460 48.128 0.000000 hc -ATOM 44 H10 MOL 1 25.394 34.882 48.378 0.000000 hc -ATOM 45 H11 MOL 1 25.812 32.625 50.357 0.000000 h1 -ATOM 46 H12 MOL 1 26.166 34.327 50.507 0.000000 h1 -ATOM 47 H13 MOL 1 25.952 34.220 52.707 0.000000 h4 -ATOM 48 H14 MOL 1 21.887 33.126 51.788 0.000000 h4 -ATOM 49 H15 MOL 1 25.244 33.374 56.776 0.000000 ha -ATOM 50 H16 MOL 1 24.851 32.701 59.081 0.000000 ha -ATOM 51 H17 MOL 1 22.620 31.925 59.795 0.000000 ha -ATOM 52 H18 MOL 1 20.223 31.963 59.407 0.000000 h1 -ATOM 53 H19 MOL 1 19.589 32.498 57.900 0.000000 h1 -ATOM 54 H20 MOL 1 19.040 26.981 56.732 0.000000 ha -ATOM 55 H21 MOL 1 20.018 27.241 58.879 0.000000 ha -ATOM 56 H22 MOL 1 18.647 26.835 54.659 0.000000 ha -ATOM 57 H23 MOL 1 17.497 26.669 52.529 0.000000 ha -ATOM 58 H24 MOL 1 16.539 28.685 51.452 0.000000 ha -ATOM 59 H25 MOL 1 17.934 31.100 54.676 0.000000 ha -ATOM 60 H26 MOL 1 21.098 32.618 55.868 0.000000 ha -ATOM 61 H27 MOL 1 23.373 31.468 47.097 0.000000 hn -BOND 1 1 2 1 C1 N1 -BOND 2 1 35 1 C1 H1 -BOND 3 1 36 1 C1 H2 -BOND 4 1 37 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 4 1 N1 C3 -BOND 7 2 61 1 N1 H27 -BOND 8 3 38 1 C2 H4 -BOND 9 3 39 1 C2 H5 -BOND 10 3 40 1 C2 H6 -BOND 11 4 5 1 C3 C4 -BOND 12 4 41 1 C3 H7 -BOND 13 4 42 1 C3 H8 -BOND 14 5 6 1 C4 C5 -BOND 15 5 43 1 C4 H9 -BOND 16 5 44 1 C4 H10 -BOND 17 6 7 1 C5 O1 -BOND 18 6 45 1 C5 H11 -BOND 19 6 46 1 C5 H12 -BOND 20 7 8 1 O1 C6 -BOND 21 8 9 7 C6 C7 -BOND 22 8 13 8 C6 C9 -BOND 23 9 10 8 C7 N2 -BOND 24 9 47 1 C7 H13 -BOND 25 10 11 7 N2 C8 -BOND 26 11 12 8 C8 N3 -BOND 27 11 14 1 C8 C10 -BOND 28 12 13 7 N3 C9 -BOND 29 13 48 1 C9 H14 -BOND 30 14 15 7 C10 C11 -BOND 31 14 34 8 C10 C26 -BOND 32 15 16 8 C11 C12 -BOND 33 15 49 1 C11 H15 -BOND 34 16 17 7 C12 C13 -BOND 35 16 50 1 C12 H16 -BOND 36 17 18 8 C13 C14 -BOND 37 17 51 1 C13 H17 -BOND 38 18 19 1 C14 C15 -BOND 39 18 34 7 C14 C26 -BOND 40 19 20 1 C15 N4 -BOND 41 19 52 1 C15 H18 -BOND 42 19 53 1 C15 H19 -BOND 43 20 21 1 N4 N5 -BOND 44 20 25 1 N4 C19 -BOND 45 21 22 2 N5 C16 -BOND 46 22 23 1 C16 C17 -BOND 47 22 27 1 C16 C20 -BOND 48 23 24 2 C17 C18 -BOND 49 23 54 1 C17 H20 -BOND 50 24 25 1 C18 C19 -BOND 51 24 55 1 C18 H21 -BOND 52 25 26 2 C19 O2 -BOND 53 27 28 7 C20 C21 -BOND 54 27 33 8 C20 C25 -BOND 55 28 29 8 C21 C22 -BOND 56 28 56 1 C21 H22 -BOND 57 29 30 7 C22 C23 -BOND 58 29 57 1 C22 H23 -BOND 59 30 31 8 C23 C24 -BOND 60 30 58 1 C23 H24 -BOND 61 31 32 1 C24 F1 -BOND 62 31 33 7 C24 C25 -BOND 63 33 59 1 C25 H25 -BOND 64 34 60 1 C26 H26 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/ligand.stxff deleted file mode 100644 index 50434e8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/ligand.stxff +++ /dev/null @@ -1,194 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan - -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm nb cp nb harmonic 125.790 110.000 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm nb ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nb cp nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm cp nb cp nb amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum.frcmod deleted file mode 100644 index e9184ce..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum.frcmod +++ /dev/null @@ -1,483 +0,0 @@ -Force Field parameters of DNECYDMFUWXITK-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 18.988 -bs 12.011 -bt 12.011 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bu 386.500 1.091 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dm 482.900 1.030 -ad-bx 386.500 1.091 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ae-af 232.500 1.538 -ae-cb 386.500 1.091 -ae-ci 386.500 1.091 -af-ah 232.500 1.538 -af-cj 375.900 1.097 -af-ck 375.900 1.097 -ah-ai 284.800 1.432 -ah-cm 375.900 1.097 -ah-cn 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-ct 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-cw 390.100 1.089 -av-aw 368.400 1.406 -av-bt 368.400 1.406 -aw-ax 378.600 1.398 -aw-da 395.700 1.086 -ax-ay 378.600 1.398 -ax-db 395.700 1.086 -ay-az 378.600 1.398 -ay-dc 395.700 1.086 -az-bb 250.300 1.516 -az-bt 378.600 1.398 -bb-bc 263.800 1.462 -bb-dd 375.900 1.097 -bb-de 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-df 400.100 1.084 -bh-bj 295.400 1.468 -bh-dg 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bs 378.600 1.398 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-di 395.700 1.086 -bo-bp 378.600 1.398 -bo-dj 395.700 1.086 -bp-bq 353.600 1.349 -bp-bs 378.600 1.398 -bs-dk 395.700 1.086 -bt-dl 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dm 46.200 110.110 -ab-aa-bu 60.100 108.010 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-cb 60.100 108.010 -ab-ae-ci 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dm 46.200 110.110 -ae-ab-dm 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cj 46.800 109.800 -ae-af-ck 46.800 109.800 -af-ae-cb 46.700 110.560 -af-ae-ci 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cm 46.900 109.560 -af-ah-cn 46.900 109.560 -ah-af-cj 46.800 109.800 -ah-af-ck 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cm 62.400 109.780 -ai-ah-cn 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-ct 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-cw 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-ct 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bt 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-cw 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-da 48.500 119.860 -av-bt-az 68.400 120.690 -av-bt-dl 48.500 119.860 -aw-av-bt 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-db 48.700 119.880 -ax-aw-da 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dc 48.700 119.880 -ay-ax-db 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bt 68.800 120.020 -az-ay-dc 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-dd 47.500 109.560 -az-bb-de 47.500 109.560 -az-bt-dl 48.700 119.880 -bb-az-bt 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-dd 61.500 108.880 -bc-bb-de 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-df 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bs 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dg 49.000 121.760 -bh-bg-df 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dg 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bl-bs-bp 68.800 120.020 -bl-bs-dk 48.700 119.880 -bm-bl-bs 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-di 48.700 119.880 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dj 48.700 119.880 -bo-bn-di 48.700 119.880 -bo-bp-bq 89.300 118.960 -bo-bp-bs 68.800 120.020 -bp-bo-dj 48.700 119.880 -bp-bs-dk 48.700 119.880 -bq-bp-bs 89.300 118.960 -bu-aa-bv 38.800 109.750 -bu-aa-bw 38.800 109.750 -bv-aa-bw 38.800 109.750 -bx-ad-by 38.800 109.750 -bx-ad-bz 38.800 109.750 -by-ad-bz 38.800 109.750 -cb-ae-ci 38.800 109.750 -cj-af-ck 39.000 107.580 -cm-ah-cn 38.800 108.460 -dd-bb-de 38.800 108.460 - -DIHE -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ct 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bt-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bt-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bt-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bt-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bs-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bs-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bs-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bs-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-av-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-aw-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-ax-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bg-bh-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dh-bm-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bn-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-ct 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-cw 1.100000 180.000 2.0 -ao-aw-av-bt 1.100000 180.000 2.0 -av-ax-aw-da 1.100000 180.000 2.0 -aw-ay-ax-db 1.100000 180.000 2.0 -ax-az-ay-dc 1.100000 180.000 2.0 -ay-bb-az-bt 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-df 1.100000 180.000 2.0 -bg-bj-bh-dg 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bs 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-di 1.100000 180.000 2.0 -bn-bp-bo-dj 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bs-dk 1.100000 180.000 2.0 -av-az-bt-dl 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.70288 0.08320 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum.mol2 deleted file mode 100644 index 0d110c5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum.mol2 +++ /dev/null @@ -1,134 +0,0 @@ -@MOLECULE -LIG -61 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.372 31.222 46.664 aa 1 LIG -0.337122 - 2 N1 24.229 31.676 47.597 ab 1 LIG -0.026813 - 3 C2 24.160 30.825 48.881 ad 1 LIG -0.337122 - 4 C3 24.181 33.209 47.825 ae 1 LIG -0.030011 - 5 C4 25.404 33.808 48.565 af 1 LIG -0.070788 - 6 C5 25.449 33.618 50.093 ah 1 LIG 0.223165 - 7 O1 24.150 33.827 50.636 ai 1 LIG -0.411392 - 8 C6 23.971 33.672 51.993 aj 1 LIG 0.083240 - 9 C7 24.955 33.901 52.969 ak 1 LIG 0.214338 - 10 N2 24.719 33.745 54.298 an 1 LIG -0.552968 - 11 C8 23.464 33.351 54.661 ao 1 LIG 0.603584 - 12 N3 22.444 33.132 53.785 ap 1 LIG -0.552968 - 13 C9 22.713 33.299 52.467 aq 1 LIG 0.214338 - 14 C10 23.207 33.041 56.108 av 1 LIG -0.027065 - 15 C11 24.246 33.069 57.056 aw 1 LIG -0.165824 - 16 C12 24.033 32.678 58.375 ax 1 LIG -0.133660 - 17 C13 22.772 32.248 58.776 ay 1 LIG -0.186480 - 18 C14 21.712 32.236 57.873 az 1 LIG 0.092480 - 19 C15 20.320 31.811 58.328 bb 1 LIG 0.028000 - 20 N4 19.967 30.434 57.935 bc 1 LIG 0.041841 - 21 N5 19.420 30.285 56.658 bd 1 LIG -0.395405 - 22 C16 19.047 29.136 56.190 bf 1 LIG 0.215969 - 23 C17 19.294 27.983 57.043 bg 1 LIG -0.097154 - 24 C18 19.847 28.117 58.271 bh 1 LIG -0.194386 - 25 C19 20.207 29.408 58.828 bj 1 LIG 0.560211 - 26 O2 20.647 29.528 59.974 bk 1 LIG -0.623568 - 27 C20 18.392 28.988 54.865 bl 1 LIG 0.110035 - 28 C21 18.247 27.742 54.231 bm 1 LIG -0.195539 - 29 C22 17.589 27.634 53.005 bn 1 LIG -0.133487 - 30 C23 17.056 28.768 52.396 bo 1 LIG -0.202792 - 31 C24 17.191 30.012 53.006 bp 1 LIG 0.223307 - 32 F1 16.672 31.119 52.423 bq 1 LIG -0.169340 - 33 C25 17.857 30.121 54.225 bs 1 LIG -0.258576 - 34 C26 21.931 32.648 56.555 bt 1 LIG -0.225135 - 35 H1 25.308 31.811 45.747 bu 1 LIG 0.174864 - 36 H2 25.224 30.160 46.455 bv 1 LIG 0.174864 - 37 H3 26.319 31.388 47.176 bw 1 LIG 0.174864 - 38 H4 23.408 31.266 49.538 bx 1 LIG 0.174864 - 39 H5 25.145 30.811 49.344 by 1 LIG 0.174864 - 40 H6 23.871 29.821 48.575 bz 1 LIG 0.174864 - 41 H7 24.097 33.621 46.818 cb 1 LIG 0.123309 - 42 H8 23.236 33.413 48.336 ci 1 LIG 0.123309 - 43 H9 26.338 33.460 48.128 cj 1 LIG 0.053118 - 44 H10 25.394 34.882 48.378 ck 1 LIG 0.053118 - 45 H11 25.812 32.625 50.357 cm 1 LIG 0.032203 - 46 H12 26.166 34.327 50.507 cn 1 LIG 0.032203 - 47 H13 25.952 34.220 52.707 ct 1 LIG 0.068133 - 48 H14 21.887 33.126 51.788 cw 1 LIG 0.068133 - 49 H15 25.244 33.374 56.776 da 1 LIG 0.165958 - 50 H16 24.851 32.701 59.081 db 1 LIG 0.155381 - 51 H17 22.620 31.925 59.795 dc 1 LIG 0.156343 - 52 H18 20.223 31.963 59.407 dd 1 LIG 0.083830 - 53 H19 19.589 32.498 57.900 de 1 LIG 0.083830 - 54 H20 19.040 26.981 56.732 df 1 LIG 0.118972 - 55 H21 20.018 27.241 58.879 dg 1 LIG 0.136163 - 56 H22 18.647 26.835 54.659 dh 1 LIG 0.151747 - 57 H23 17.497 26.669 52.529 di 1 LIG 0.160493 - 58 H24 16.539 28.685 51.452 dj 1 LIG 0.170613 - 59 H25 17.934 31.100 54.676 dk 1 LIG 0.183749 - 60 H26 21.098 32.618 55.868 dl 1 LIG 0.199302 - 61 H27 23.373 31.468 47.097 dm 1 LIG 0.347993 -@BOND - 1 1 2 1 - 2 1 35 1 - 3 1 36 1 - 4 1 37 1 - 5 2 3 1 - 6 2 4 1 - 7 2 61 1 - 8 3 38 1 - 9 3 39 1 - 10 3 40 1 - 11 4 5 1 - 12 4 41 1 - 13 4 42 1 - 14 5 6 1 - 15 5 43 1 - 16 5 44 1 - 17 6 7 1 - 18 6 45 1 - 19 6 46 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 47 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 48 1 - 30 14 15 2 - 31 14 34 1 - 32 15 16 1 - 33 15 49 1 - 34 16 17 2 - 35 16 50 1 - 36 17 18 1 - 37 17 51 1 - 38 18 19 1 - 39 18 34 2 - 40 19 20 1 - 41 19 52 1 - 42 19 53 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 54 1 - 50 24 25 1 - 51 24 55 1 - 52 25 26 2 - 53 27 28 2 - 54 27 33 1 - 55 28 29 1 - 56 28 56 1 - 57 29 30 2 - 58 29 57 1 - 59 30 31 1 - 60 30 58 1 - 61 31 32 1 - 62 31 33 2 - 63 33 59 1 - 64 34 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum_gaff.frcmod deleted file mode 100644 index e9184ce..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum_gaff.frcmod +++ /dev/null @@ -1,483 +0,0 @@ -Force Field parameters of DNECYDMFUWXITK-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 18.988 -bs 12.011 -bt 12.011 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bu 386.500 1.091 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dm 482.900 1.030 -ad-bx 386.500 1.091 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ae-af 232.500 1.538 -ae-cb 386.500 1.091 -ae-ci 386.500 1.091 -af-ah 232.500 1.538 -af-cj 375.900 1.097 -af-ck 375.900 1.097 -ah-ai 284.800 1.432 -ah-cm 375.900 1.097 -ah-cn 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-ct 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-cw 390.100 1.089 -av-aw 368.400 1.406 -av-bt 368.400 1.406 -aw-ax 378.600 1.398 -aw-da 395.700 1.086 -ax-ay 378.600 1.398 -ax-db 395.700 1.086 -ay-az 378.600 1.398 -ay-dc 395.700 1.086 -az-bb 250.300 1.516 -az-bt 378.600 1.398 -bb-bc 263.800 1.462 -bb-dd 375.900 1.097 -bb-de 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-df 400.100 1.084 -bh-bj 295.400 1.468 -bh-dg 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bs 378.600 1.398 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-di 395.700 1.086 -bo-bp 378.600 1.398 -bo-dj 395.700 1.086 -bp-bq 353.600 1.349 -bp-bs 378.600 1.398 -bs-dk 395.700 1.086 -bt-dl 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dm 46.200 110.110 -ab-aa-bu 60.100 108.010 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-cb 60.100 108.010 -ab-ae-ci 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dm 46.200 110.110 -ae-ab-dm 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-cj 46.800 109.800 -ae-af-ck 46.800 109.800 -af-ae-cb 46.700 110.560 -af-ae-ci 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cm 46.900 109.560 -af-ah-cn 46.900 109.560 -ah-af-cj 46.800 109.800 -ah-af-ck 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cm 62.400 109.780 -ai-ah-cn 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-ct 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-cw 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-ct 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bt 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-cw 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-da 48.500 119.860 -av-bt-az 68.400 120.690 -av-bt-dl 48.500 119.860 -aw-av-bt 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-db 48.700 119.880 -ax-aw-da 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dc 48.700 119.880 -ay-ax-db 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bt 68.800 120.020 -az-ay-dc 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-dd 47.500 109.560 -az-bb-de 47.500 109.560 -az-bt-dl 48.700 119.880 -bb-az-bt 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-dd 61.500 108.880 -bc-bb-de 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-df 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bs 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dg 49.000 121.760 -bh-bg-df 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dg 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bl-bs-bp 68.800 120.020 -bl-bs-dk 48.700 119.880 -bm-bl-bs 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-di 48.700 119.880 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dj 48.700 119.880 -bo-bn-di 48.700 119.880 -bo-bp-bq 89.300 118.960 -bo-bp-bs 68.800 120.020 -bp-bo-dj 48.700 119.880 -bp-bs-dk 48.700 119.880 -bq-bp-bs 89.300 118.960 -bu-aa-bv 38.800 109.750 -bu-aa-bw 38.800 109.750 -bv-aa-bw 38.800 109.750 -bx-ad-by 38.800 109.750 -bx-ad-bz 38.800 109.750 -by-ad-bz 38.800 109.750 -cb-ae-ci 38.800 109.750 -cj-af-ck 39.000 107.580 -cm-ah-cn 38.800 108.460 -dd-bb-de 38.800 108.460 - -DIHE -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ct 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bt-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bt-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bt-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bt-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bt-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bs-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bs-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bs-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bs-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-av-aw-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ad-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ab-dm 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-aw-ax-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-ax-ay-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bg-bh-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dh-bm-bn-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bn-bo-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-ct 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-cw 1.100000 180.000 2.0 -ao-aw-av-bt 1.100000 180.000 2.0 -av-ax-aw-da 1.100000 180.000 2.0 -aw-ay-ax-db 1.100000 180.000 2.0 -ax-az-ay-dc 1.100000 180.000 2.0 -ay-bb-az-bt 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-df 1.100000 180.000 2.0 -bg-bj-bh-dg 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bs 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-di 1.100000 180.000 2.0 -bn-bp-bo-dj 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bs-dk 1.100000 180.000 2.0 -av-az-bt-dl 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.70288 0.08320 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum_stxat.mol2 deleted file mode 100644 index e0db9f8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum_stxat.mol2 +++ /dev/null @@ -1,134 +0,0 @@ -@MOLECULE -LIG -61 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.372 31.222 46.664 c3 1 LIG -0.337122 - 2 N1 24.229 31.676 47.597 nx 1 LIG -0.026813 - 3 C2 24.160 30.825 48.881 c3 1 LIG -0.337122 - 4 C3 24.181 33.209 47.825 c3 1 LIG -0.030011 - 5 C4 25.404 33.808 48.565 c3 1 LIG -0.070788 - 6 C5 25.449 33.618 50.093 c3 1 LIG 0.223165 - 7 O1 24.150 33.827 50.636 os 1 LIG -0.411392 - 8 C6 23.971 33.672 51.993 ca 1 LIG 0.083240 - 9 C7 24.955 33.901 52.969 ca 1 LIG 0.214338 - 10 N2 24.719 33.745 54.298 nb 1 LIG -0.552968 - 11 C8 23.464 33.351 54.661 cp 1 LIG 0.603584 - 12 N3 22.444 33.132 53.785 nb 1 LIG -0.552968 - 13 C9 22.713 33.299 52.467 ca 1 LIG 0.214338 - 14 C10 23.207 33.041 56.108 cp 1 LIG -0.027065 - 15 C11 24.246 33.069 57.056 ca 1 LIG -0.165824 - 16 C12 24.033 32.678 58.375 ca 1 LIG -0.133660 - 17 C13 22.772 32.248 58.776 ca 1 LIG -0.186480 - 18 C14 21.712 32.236 57.873 ca 1 LIG 0.092480 - 19 C15 20.320 31.811 58.328 c3 1 LIG 0.028000 - 20 N4 19.967 30.434 57.935 n 1 LIG 0.041841 - 21 N5 19.420 30.285 56.658 nc 1 LIG -0.395405 - 22 C16 19.047 29.136 56.190 cd 1 LIG 0.215969 - 23 C17 19.294 27.983 57.043 cd 1 LIG -0.097154 - 24 C18 19.847 28.117 58.271 cc 1 LIG -0.194386 - 25 C19 20.207 29.408 58.828 c 1 LIG 0.560211 - 26 O2 20.647 29.528 59.974 o 1 LIG -0.623568 - 27 C20 18.392 28.988 54.865 ca 1 LIG 0.110035 - 28 C21 18.247 27.742 54.231 ca 1 LIG -0.195539 - 29 C22 17.589 27.634 53.005 ca 1 LIG -0.133487 - 30 C23 17.056 28.768 52.396 ca 1 LIG -0.202792 - 31 C24 17.191 30.012 53.006 ca 1 LIG 0.223307 - 32 F1 16.672 31.119 52.423 f 1 LIG -0.169340 - 33 C25 17.857 30.121 54.225 ca 1 LIG -0.258576 - 34 C26 21.931 32.648 56.555 ca 1 LIG -0.225135 - 35 H1 25.308 31.811 45.747 hx 1 LIG 0.174864 - 36 H2 25.224 30.160 46.455 hx 1 LIG 0.174864 - 37 H3 26.319 31.388 47.176 hx 1 LIG 0.174864 - 38 H4 23.408 31.266 49.538 hx 1 LIG 0.174864 - 39 H5 25.145 30.811 49.344 hx 1 LIG 0.174864 - 40 H6 23.871 29.821 48.575 hx 1 LIG 0.174864 - 41 H7 24.097 33.621 46.818 hx 1 LIG 0.123309 - 42 H8 23.236 33.413 48.336 hx 1 LIG 0.123309 - 43 H9 26.338 33.460 48.128 hc 1 LIG 0.053118 - 44 H10 25.394 34.882 48.378 hc 1 LIG 0.053118 - 45 H11 25.812 32.625 50.357 h1 1 LIG 0.032203 - 46 H12 26.166 34.327 50.507 h1 1 LIG 0.032203 - 47 H13 25.952 34.220 52.707 h4 1 LIG 0.068133 - 48 H14 21.887 33.126 51.788 h4 1 LIG 0.068133 - 49 H15 25.244 33.374 56.776 ha 1 LIG 0.165958 - 50 H16 24.851 32.701 59.081 ha 1 LIG 0.155381 - 51 H17 22.620 31.925 59.795 ha 1 LIG 0.156343 - 52 H18 20.223 31.963 59.407 h1 1 LIG 0.083830 - 53 H19 19.589 32.498 57.900 h1 1 LIG 0.083830 - 54 H20 19.040 26.981 56.732 ha 1 LIG 0.118972 - 55 H21 20.018 27.241 58.879 ha 1 LIG 0.136163 - 56 H22 18.647 26.835 54.659 ha 1 LIG 0.151747 - 57 H23 17.497 26.669 52.529 ha 1 LIG 0.160493 - 58 H24 16.539 28.685 51.452 ha 1 LIG 0.170613 - 59 H25 17.934 31.100 54.676 ha 1 LIG 0.183749 - 60 H26 21.098 32.618 55.868 ha 1 LIG 0.199302 - 61 H27 23.373 31.468 47.097 hn 1 LIG 0.347993 -@BOND - 1 1 2 1 - 2 1 35 1 - 3 1 36 1 - 4 1 37 1 - 5 2 3 1 - 6 2 4 1 - 7 2 61 1 - 8 3 38 1 - 9 3 39 1 - 10 3 40 1 - 11 4 5 1 - 12 4 41 1 - 13 4 42 1 - 14 5 6 1 - 15 5 43 1 - 16 5 44 1 - 17 6 7 1 - 18 6 45 1 - 19 6 46 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 47 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 48 1 - 30 14 15 2 - 31 14 34 1 - 32 15 16 1 - 33 15 49 1 - 34 16 17 2 - 35 16 50 1 - 36 17 18 1 - 37 17 51 1 - 38 18 19 1 - 39 18 34 2 - 40 19 20 1 - 41 19 52 1 - 42 19 53 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 54 1 - 50 24 25 1 - 51 24 55 1 - 52 25 26 2 - 53 27 28 2 - 54 27 33 1 - 55 28 29 1 - 56 28 56 1 - 57 29 30 2 - 58 29 57 1 - 59 30 31 1 - 60 30 58 1 - 61 31 32 1 - 62 31 33 2 - 63 33 59 1 - 64 34 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum_sybyl.mol2 deleted file mode 100644 index c3227e9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402757-6.5/vacuum_sybyl.mol2 +++ /dev/null @@ -1,134 +0,0 @@ -@MOLECULE -LIG -61 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.372 31.222 46.664 C.aa 1 LIG -0.337122 - 2 N1 24.229 31.676 47.597 N.ab 1 LIG -0.026813 - 3 C2 24.160 30.825 48.881 C.ad 1 LIG -0.337122 - 4 C3 24.181 33.209 47.825 C.ae 1 LIG -0.030011 - 5 C4 25.404 33.808 48.565 C.af 1 LIG -0.070788 - 6 C5 25.449 33.618 50.093 C.ah 1 LIG 0.223165 - 7 O1 24.150 33.827 50.636 O.ai 1 LIG -0.411392 - 8 C6 23.971 33.672 51.993 C.aj 1 LIG 0.083240 - 9 C7 24.955 33.901 52.969 C.ak 1 LIG 0.214338 - 10 N2 24.719 33.745 54.298 N.an 1 LIG -0.552968 - 11 C8 23.464 33.351 54.661 C.ao 1 LIG 0.603584 - 12 N3 22.444 33.132 53.785 N.ap 1 LIG -0.552968 - 13 C9 22.713 33.299 52.467 C.aq 1 LIG 0.214338 - 14 C10 23.207 33.041 56.108 C.av 1 LIG -0.027065 - 15 C11 24.246 33.069 57.056 C.aw 1 LIG -0.165824 - 16 C12 24.033 32.678 58.375 C.ax 1 LIG -0.133660 - 17 C13 22.772 32.248 58.776 C.ay 1 LIG -0.186480 - 18 C14 21.712 32.236 57.873 C.az 1 LIG 0.092480 - 19 C15 20.320 31.811 58.328 C.bb 1 LIG 0.028000 - 20 N4 19.967 30.434 57.935 N.bc 1 LIG 0.041841 - 21 N5 19.420 30.285 56.658 N.bd 1 LIG -0.395405 - 22 C16 19.047 29.136 56.190 C.bf 1 LIG 0.215969 - 23 C17 19.294 27.983 57.043 C.bg 1 LIG -0.097154 - 24 C18 19.847 28.117 58.271 C.bh 1 LIG -0.194386 - 25 C19 20.207 29.408 58.828 C.bj 1 LIG 0.560211 - 26 O2 20.647 29.528 59.974 O.bk 1 LIG -0.623568 - 27 C20 18.392 28.988 54.865 C.bl 1 LIG 0.110035 - 28 C21 18.247 27.742 54.231 C.bm 1 LIG -0.195539 - 29 C22 17.589 27.634 53.005 C.bn 1 LIG -0.133487 - 30 C23 17.056 28.768 52.396 C.bo 1 LIG -0.202792 - 31 C24 17.191 30.012 53.006 C.bp 1 LIG 0.223307 - 32 F1 16.672 31.119 52.423 F.bq 1 LIG -0.169340 - 33 C25 17.857 30.121 54.225 C.bs 1 LIG -0.258576 - 34 C26 21.931 32.648 56.555 C.bt 1 LIG -0.225135 - 35 H1 25.308 31.811 45.747 H.bu 1 LIG 0.174864 - 36 H2 25.224 30.160 46.455 H.bv 1 LIG 0.174864 - 37 H3 26.319 31.388 47.176 H.bw 1 LIG 0.174864 - 38 H4 23.408 31.266 49.538 H.bx 1 LIG 0.174864 - 39 H5 25.145 30.811 49.344 H.by 1 LIG 0.174864 - 40 H6 23.871 29.821 48.575 H.bz 1 LIG 0.174864 - 41 H7 24.097 33.621 46.818 H.cb 1 LIG 0.123309 - 42 H8 23.236 33.413 48.336 H.ci 1 LIG 0.123309 - 43 H9 26.338 33.460 48.128 H.cj 1 LIG 0.053118 - 44 H10 25.394 34.882 48.378 H.ck 1 LIG 0.053118 - 45 H11 25.812 32.625 50.357 H.cm 1 LIG 0.032203 - 46 H12 26.166 34.327 50.507 H.cn 1 LIG 0.032203 - 47 H13 25.952 34.220 52.707 H.ct 1 LIG 0.068133 - 48 H14 21.887 33.126 51.788 H.cw 1 LIG 0.068133 - 49 H15 25.244 33.374 56.776 H.da 1 LIG 0.165958 - 50 H16 24.851 32.701 59.081 H.db 1 LIG 0.155381 - 51 H17 22.620 31.925 59.795 H.dc 1 LIG 0.156343 - 52 H18 20.223 31.963 59.407 H.dd 1 LIG 0.083830 - 53 H19 19.589 32.498 57.900 H.de 1 LIG 0.083830 - 54 H20 19.040 26.981 56.732 H.df 1 LIG 0.118972 - 55 H21 20.018 27.241 58.879 H.dg 1 LIG 0.136163 - 56 H22 18.647 26.835 54.659 H.dh 1 LIG 0.151747 - 57 H23 17.497 26.669 52.529 H.di 1 LIG 0.160493 - 58 H24 16.539 28.685 51.452 H.dj 1 LIG 0.170613 - 59 H25 17.934 31.100 54.676 H.dk 1 LIG 0.183749 - 60 H26 21.098 32.618 55.868 H.dl 1 LIG 0.199302 - 61 H27 23.373 31.468 47.097 H.dm 1 LIG 0.347993 -@BOND - 1 1 2 1 - 2 1 35 1 - 3 1 36 1 - 4 1 37 1 - 5 2 3 1 - 6 2 4 1 - 7 2 61 1 - 8 3 38 1 - 9 3 39 1 - 10 3 40 1 - 11 4 5 1 - 12 4 41 1 - 13 4 42 1 - 14 5 6 1 - 15 5 43 1 - 16 5 44 1 - 17 6 7 1 - 18 6 45 1 - 19 6 46 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 47 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 48 1 - 30 14 15 2 - 31 14 34 1 - 32 15 16 1 - 33 15 49 1 - 34 16 17 2 - 35 16 50 1 - 36 17 18 1 - 37 17 51 1 - 38 18 19 1 - 39 18 34 2 - 40 19 20 1 - 41 19 52 1 - 42 19 53 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 54 1 - 50 24 25 1 - 51 24 55 1 - 52 25 26 2 - 53 27 28 2 - 54 27 33 1 - 55 28 29 1 - 56 28 56 1 - 57 29 30 2 - 58 29 57 1 - 59 30 31 1 - 60 30 58 1 - 61 31 32 1 - 62 31 33 2 - 63 33 59 1 - 64 34 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L1.frcmod deleted file mode 100644 index de7dc0d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L1.frcmod +++ /dev/null @@ -1,473 +0,0 @@ -Force Field parameters of UTRKTKXZUOHEGE-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 14.007 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -aa-bv 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dl 482.900 1.030 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ad-by 386.500 1.091 -ae-af 232.500 1.538 -ae-bz 386.500 1.091 -ae-cb 386.500 1.091 -af-ah 232.500 1.538 -af-ci 375.900 1.097 -af-cj 375.900 1.097 -ah-ai 284.800 1.432 -ah-ck 375.900 1.097 -ah-cm 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cn 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-ct 390.100 1.089 -av-aw 368.400 1.406 -av-bs 368.400 1.406 -aw-ax 378.600 1.398 -aw-cw 395.700 1.086 -ax-ay 378.600 1.398 -ax-da 395.700 1.086 -ay-az 378.600 1.398 -ay-db 395.700 1.086 -az-bb 250.300 1.516 -az-bs 378.600 1.398 -bb-bc 263.800 1.462 -bb-dc 375.900 1.097 -bb-dd 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-de 400.100 1.084 -bh-bj 295.400 1.468 -bh-df 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-dg 395.700 1.086 -bn-bo 378.600 1.398 -bn-dh 395.700 1.086 -bo-bp 414.200 1.339 -bo-di 390.100 1.089 -bp-bq 414.200 1.339 -bq-dj 390.100 1.089 -bs-dk 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dl 46.200 110.110 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-aa-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-bz 60.100 108.010 -ab-ae-cb 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dl 46.200 110.110 -ae-ab-dl 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ci 46.800 109.800 -ae-af-cj 46.800 109.800 -af-ae-bz 46.700 110.560 -af-ae-cb 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-ck 46.900 109.560 -af-ah-cm 46.900 109.560 -ah-af-ci 46.800 109.800 -ah-af-cj 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-ck 62.400 109.780 -ai-ah-cm 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cn 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-ct 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cn 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bs 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-ct 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-cw 48.500 119.860 -av-bs-az 68.400 120.690 -av-bs-dk 48.500 119.860 -aw-av-bs 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-da 48.700 119.880 -ax-aw-cw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-db 48.700 119.880 -ay-ax-da 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bs 68.800 120.020 -az-ay-db 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-dc 47.500 109.560 -az-bb-dd 47.500 109.560 -az-bs-dk 48.700 119.880 -bb-az-bs 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-dc 61.500 108.880 -bc-bb-dd 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-de 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bq 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-df 49.000 121.760 -bh-bg-de 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-df 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-dg 48.700 119.880 -bl-bq-bp 86.800 122.940 -bl-bq-dj 48.600 120.340 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dh 48.700 119.880 -bn-bm-dg 48.700 119.880 -bn-bo-bp 86.800 122.940 -bn-bo-di 48.600 120.340 -bo-bn-dh 48.700 119.880 -bo-bp-bq 70.400 117.220 -bp-bo-di 64.100 116.030 -bp-bq-dj 64.100 116.030 -bt-aa-bu 38.800 109.750 -bt-aa-bv 38.800 109.750 -bu-aa-bv 38.800 109.750 -bw-ad-bx 38.800 109.750 -bw-ad-by 38.800 109.750 -bx-ad-by 38.800 109.750 -bz-ae-cb 38.800 109.750 -ci-af-cj 39.000 107.580 -ck-ah-cm 38.800 108.460 -dc-bb-dd 38.800 108.460 - -DIHE -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bs 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bs-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bs 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bs-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bs-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bs-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-df 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bq 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-df 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-di 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-aw-ax-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-ax-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bg-bh-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bm-bn-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dh-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cn 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-ct 1.100000 180.000 2.0 -ao-aw-av-bs 1.100000 180.000 2.0 -av-ax-aw-cw 1.100000 180.000 2.0 -aw-ay-ax-da 1.100000 180.000 2.0 -ax-az-ay-db 1.100000 180.000 2.0 -ay-bb-az-bs 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-de 1.100000 180.000 2.0 -bg-bj-bh-df 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-dg 1.100000 180.000 2.0 -bm-bo-bn-dh 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bl-bp-bq-dj 1.100000 180.000 2.0 -av-az-bs-dk 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.89931 0.09410 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.42350 0.01610 -dj 1.42350 0.01610 -dk 1.47351 0.01610 -dl 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L1.mol2 deleted file mode 100644 index f33bf22..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L1.mol2 +++ /dev/null @@ -1,132 +0,0 @@ -@MOLECULE -L1 -60 63 -SMALL -USER_CHARGES -@ATOM - 1 C1 22.915 29.893 48.156 aa 1 L1 -0.252156 - 2 N1 24.255 30.648 48.301 ab 1 L1 0.038868 - 3 C2 25.122 30.472 47.033 ad 1 L1 -0.252156 - 4 C3 24.043 32.132 48.686 ae 1 L1 0.114986 - 5 C4 25.306 32.676 49.376 af 1 L1 -0.077839 - 6 C5 25.155 34.080 49.960 ah 1 L1 0.218060 - 7 O1 23.939 34.177 50.686 ai 1 L1 -0.386811 - 8 C6 23.883 33.780 52.001 aj 1 L1 0.084797 - 9 C7 24.903 33.926 52.954 ak 1 L1 0.213580 - 10 N2 24.711 33.657 54.273 an 1 L1 -0.556165 - 11 C8 23.474 33.217 54.642 ao 1 L1 0.601593 - 12 N3 22.446 33.000 53.778 ap 1 L1 -0.556165 - 13 C9 22.671 33.281 52.473 aq 1 L1 0.213580 - 14 C10 23.218 32.927 56.093 av 1 L1 -0.026962 - 15 C11 24.248 32.970 57.045 aw 1 L1 -0.164892 - 16 C12 24.021 32.623 58.375 ax 1 L1 -0.133039 - 17 C13 22.753 32.219 58.779 ay 1 L1 -0.186659 - 18 C14 21.700 32.190 57.867 az 1 L1 0.091324 - 19 C15 20.300 31.782 58.313 bb 1 L1 0.028583 - 20 N4 19.956 30.400 57.932 bc 1 L1 0.042532 - 21 N5 19.438 30.230 56.646 bd 1 L1 -0.393784 - 22 C16 19.079 29.074 56.187 bf 1 L1 0.212288 - 23 C17 19.312 27.934 57.063 bg 1 L1 -0.098209 - 24 C18 19.846 28.086 58.296 bh 1 L1 -0.196356 - 25 C19 20.199 29.388 58.836 bj 1 L1 0.557977 - 26 O2 20.646 29.526 59.976 bk 1 L1 -0.628447 - 27 C20 18.468 28.902 54.848 bl 1 L1 0.021498 - 28 C21 18.247 27.643 54.263 bm 1 L1 -0.168875 - 29 C22 17.643 27.545 53.010 bn 1 L1 -0.219620 - 30 C23 17.258 28.719 52.361 bo 1 L1 0.277386 - 31 N6 17.453 29.950 52.894 bp 1 L1 -0.524088 - 32 C24 18.049 30.025 54.110 bq 1 L1 0.217100 - 33 C25 21.934 32.560 56.542 bs 1 L1 -0.225912 - 34 H1 22.384 29.973 49.106 bt 1 L1 0.150597 - 35 H2 23.145 28.848 47.936 bu 1 L1 0.150597 - 36 H3 22.349 30.357 47.345 bv 1 L1 0.150597 - 37 H4 26.067 30.996 47.179 bw 1 L1 0.150597 - 38 H5 24.571 30.890 46.188 bx 1 L1 0.150597 - 39 H6 25.298 29.403 46.901 by 1 L1 0.150597 - 40 H7 23.766 32.674 47.781 bz 1 L1 0.042763 - 41 H8 23.200 32.142 49.379 cb 1 L1 0.042763 - 42 H9 25.601 31.998 50.180 ci 1 L1 0.052383 - 43 H10 26.128 32.727 48.663 cj 1 L1 0.052383 - 44 H11 26.041 34.328 50.542 ck 1 L1 0.038513 - 45 H12 25.105 34.808 49.148 cm 1 L1 0.038513 - 46 H13 25.869 34.333 52.695 cn 1 L1 0.068537 - 47 H14 21.848 33.126 51.797 ct 1 L1 0.068537 - 48 H15 25.252 33.256 56.761 cw 1 L1 0.170123 - 49 H16 24.837 32.660 59.084 da 1 L1 0.156882 - 50 H17 22.587 31.926 59.804 db 1 L1 0.155189 - 51 H18 20.189 31.951 59.386 dc 1 L1 0.083759 - 52 H19 19.578 32.465 57.862 dd 1 L1 0.083759 - 53 H20 19.070 26.926 56.763 de 1 L1 0.117694 - 54 H21 20.013 27.220 58.920 df 1 L1 0.128928 - 55 H22 18.543 26.726 54.747 dg 1 L1 0.165050 - 56 H23 17.484 26.581 52.549 dh 1 L1 0.154734 - 57 H24 16.786 28.681 51.390 di 1 L1 0.070400 - 58 H25 18.175 31.026 54.493 dj 1 L1 0.060185 - 59 H26 21.107 32.521 55.850 dk 1 L1 0.195482 - 60 H27 24.758 30.220 49.069 dl 1 L1 0.263828 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 4 1 - 7 2 60 1 - 8 3 37 1 - 9 3 38 1 - 10 3 39 1 - 11 4 5 1 - 12 4 40 1 - 13 4 41 1 - 14 5 6 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 46 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 47 1 - 30 14 15 2 - 31 14 33 1 - 32 15 16 1 - 33 15 48 1 - 34 16 17 2 - 35 16 49 1 - 36 17 18 1 - 37 17 50 1 - 38 18 19 1 - 39 18 33 2 - 40 19 20 1 - 41 19 51 1 - 42 19 52 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 53 1 - 50 24 25 1 - 51 24 54 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 55 1 - 57 29 30 2 - 58 29 56 1 - 59 30 31 1 - 60 30 57 1 - 61 31 32 2 - 62 32 58 1 - 63 33 59 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L2.frcmod deleted file mode 100644 index de7dc0d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L2.frcmod +++ /dev/null @@ -1,473 +0,0 @@ -Force Field parameters of UTRKTKXZUOHEGE-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 14.007 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -aa-bv 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dl 482.900 1.030 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ad-by 386.500 1.091 -ae-af 232.500 1.538 -ae-bz 386.500 1.091 -ae-cb 386.500 1.091 -af-ah 232.500 1.538 -af-ci 375.900 1.097 -af-cj 375.900 1.097 -ah-ai 284.800 1.432 -ah-ck 375.900 1.097 -ah-cm 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cn 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-ct 390.100 1.089 -av-aw 368.400 1.406 -av-bs 368.400 1.406 -aw-ax 378.600 1.398 -aw-cw 395.700 1.086 -ax-ay 378.600 1.398 -ax-da 395.700 1.086 -ay-az 378.600 1.398 -ay-db 395.700 1.086 -az-bb 250.300 1.516 -az-bs 378.600 1.398 -bb-bc 263.800 1.462 -bb-dc 375.900 1.097 -bb-dd 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-de 400.100 1.084 -bh-bj 295.400 1.468 -bh-df 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-dg 395.700 1.086 -bn-bo 378.600 1.398 -bn-dh 395.700 1.086 -bo-bp 414.200 1.339 -bo-di 390.100 1.089 -bp-bq 414.200 1.339 -bq-dj 390.100 1.089 -bs-dk 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dl 46.200 110.110 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-aa-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-bz 60.100 108.010 -ab-ae-cb 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dl 46.200 110.110 -ae-ab-dl 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ci 46.800 109.800 -ae-af-cj 46.800 109.800 -af-ae-bz 46.700 110.560 -af-ae-cb 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-ck 46.900 109.560 -af-ah-cm 46.900 109.560 -ah-af-ci 46.800 109.800 -ah-af-cj 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-ck 62.400 109.780 -ai-ah-cm 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cn 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-ct 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cn 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bs 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-ct 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-cw 48.500 119.860 -av-bs-az 68.400 120.690 -av-bs-dk 48.500 119.860 -aw-av-bs 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-da 48.700 119.880 -ax-aw-cw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-db 48.700 119.880 -ay-ax-da 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bs 68.800 120.020 -az-ay-db 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-dc 47.500 109.560 -az-bb-dd 47.500 109.560 -az-bs-dk 48.700 119.880 -bb-az-bs 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-dc 61.500 108.880 -bc-bb-dd 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 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1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.89931 0.09410 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.42350 0.01610 -dj 1.42350 0.01610 -dk 1.47351 0.01610 -dl 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L2.mol2 deleted file mode 100644 index 4f5be09..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/L2.mol2 +++ /dev/null @@ -1,132 +0,0 @@ -@MOLECULE -L2 -60 63 -SMALL -USER_CHARGES -@ATOM - 1 C1 22.915 29.893 48.156 aa 1 L2 -0.252156 - 2 N1 24.255 30.648 48.301 ab 1 L2 0.038868 - 3 C2 25.122 30.472 47.033 ad 1 L2 -0.252156 - 4 C3 24.043 32.132 48.686 ae 1 L2 0.114986 - 5 C4 25.306 32.676 49.376 af 1 L2 -0.077839 - 6 C5 25.155 34.080 49.960 ah 1 L2 0.218060 - 7 O1 23.939 34.177 50.686 ai 1 L2 -0.386811 - 8 C6 23.883 33.780 52.001 aj 1 L2 0.084797 - 9 C7 24.903 33.926 52.954 ak 1 L2 0.213580 - 10 N2 24.711 33.657 54.273 an 1 L2 -0.556165 - 11 C8 23.474 33.217 54.642 ao 1 L2 0.601593 - 12 N3 22.446 33.000 53.778 ap 1 L2 -0.556165 - 13 C9 22.671 33.281 52.473 aq 1 L2 0.213580 - 14 C10 23.218 32.927 56.093 av 1 L2 -0.026962 - 15 C11 24.248 32.970 57.045 aw 1 L2 -0.164892 - 16 C12 24.021 32.623 58.375 ax 1 L2 -0.133039 - 17 C13 22.753 32.219 58.779 ay 1 L2 -0.186659 - 18 C14 21.700 32.190 57.867 az 1 L2 0.091324 - 19 C15 20.300 31.782 58.313 bb 1 L2 0.028583 - 20 N4 19.956 30.400 57.932 bc 1 L2 0.042532 - 21 N5 19.438 30.230 56.646 bd 1 L2 -0.393784 - 22 C16 19.079 29.074 56.187 bf 1 L2 0.212288 - 23 C17 19.312 27.934 57.063 bg 1 L2 -0.098209 - 24 C18 19.846 28.086 58.296 bh 1 L2 -0.196356 - 25 C19 20.199 29.388 58.836 bj 1 L2 0.557977 - 26 O2 20.646 29.526 59.976 bk 1 L2 -0.628447 - 27 C20 18.468 28.902 54.848 bl 1 L2 0.021498 - 28 C21 18.247 27.643 54.263 bm 1 L2 -0.168875 - 29 C22 17.643 27.545 53.010 bn 1 L2 -0.219620 - 30 C23 17.258 28.719 52.361 bo 1 L2 0.277386 - 31 N6 17.453 29.950 52.894 bp 1 L2 -0.524088 - 32 C24 18.049 30.025 54.110 bq 1 L2 0.217100 - 33 C25 21.934 32.560 56.542 bs 1 L2 -0.225912 - 34 H1 22.384 29.973 49.106 bt 1 L2 0.150597 - 35 H2 23.145 28.848 47.936 bu 1 L2 0.150597 - 36 H3 22.349 30.357 47.345 bv 1 L2 0.150597 - 37 H4 26.067 30.996 47.179 bw 1 L2 0.150597 - 38 H5 24.571 30.890 46.188 bx 1 L2 0.150597 - 39 H6 25.298 29.403 46.901 by 1 L2 0.150597 - 40 H7 23.766 32.674 47.781 bz 1 L2 0.042763 - 41 H8 23.200 32.142 49.379 cb 1 L2 0.042763 - 42 H9 25.601 31.998 50.180 ci 1 L2 0.052383 - 43 H10 26.128 32.727 48.663 cj 1 L2 0.052383 - 44 H11 26.041 34.328 50.542 ck 1 L2 0.038513 - 45 H12 25.105 34.808 49.148 cm 1 L2 0.038513 - 46 H13 25.869 34.333 52.695 cn 1 L2 0.068537 - 47 H14 21.848 33.126 51.797 ct 1 L2 0.068537 - 48 H15 25.252 33.256 56.761 cw 1 L2 0.170123 - 49 H16 24.837 32.660 59.084 da 1 L2 0.156882 - 50 H17 22.587 31.926 59.804 db 1 L2 0.155189 - 51 H18 20.189 31.951 59.386 dc 1 L2 0.083759 - 52 H19 19.578 32.465 57.862 dd 1 L2 0.083759 - 53 H20 19.070 26.926 56.763 de 1 L2 0.117694 - 54 H21 20.013 27.220 58.920 df 1 L2 0.128928 - 55 H22 18.543 26.726 54.747 dg 1 L2 0.165050 - 56 H23 17.484 26.581 52.549 dh 1 L2 0.154734 - 57 H24 16.786 28.681 51.390 di 1 L2 0.070400 - 58 H25 18.175 31.026 54.493 dj 1 L2 0.060185 - 59 H26 21.107 32.521 55.850 dk 1 L2 0.195482 - 60 H27 24.758 30.220 49.069 dl 1 L2 0.263828 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 4 1 - 7 2 60 1 - 8 3 37 1 - 9 3 38 1 - 10 3 39 1 - 11 4 5 1 - 12 4 40 1 - 13 4 41 1 - 14 5 6 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 46 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 47 1 - 30 14 15 2 - 31 14 33 1 - 32 15 16 1 - 33 15 48 1 - 34 16 17 2 - 35 16 49 1 - 36 17 18 1 - 37 17 50 1 - 38 18 19 1 - 39 18 33 2 - 40 19 20 1 - 41 19 51 1 - 42 19 52 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 53 1 - 50 24 25 1 - 51 24 54 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 55 1 - 57 29 30 2 - 58 29 56 1 - 59 30 31 1 - 60 30 57 1 - 61 31 32 2 - 62 32 58 1 - 63 33 59 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/leaprc_header deleted file mode 100644 index fd88c4f..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/leaprc_header +++ /dev/null @@ -1,63 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "O" "sp3" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "N" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp3" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "O" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "N" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp2" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/ligand.ac deleted file mode 100644 index 559bdf7..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/ligand.ac +++ /dev/null @@ -1,125 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H27 C25 N6 O2 -ATOM 1 C1 MOL 1 22.915 29.893 48.156 0.000000 c3 -ATOM 2 N1 MOL 1 24.255 30.648 48.301 0.000000 nx -ATOM 3 C2 MOL 1 25.122 30.472 47.033 0.000000 c3 -ATOM 4 C3 MOL 1 24.043 32.132 48.686 0.000000 c3 -ATOM 5 C4 MOL 1 25.306 32.676 49.376 0.000000 c3 -ATOM 6 C5 MOL 1 25.155 34.080 49.960 0.000000 c3 -ATOM 7 O1 MOL 1 23.939 34.177 50.686 0.000000 os -ATOM 8 C6 MOL 1 23.883 33.780 52.001 0.000000 ca -ATOM 9 C7 MOL 1 24.903 33.926 52.954 0.000000 ca -ATOM 10 N2 MOL 1 24.711 33.657 54.273 0.000000 nb -ATOM 11 C8 MOL 1 23.474 33.217 54.642 0.000000 cp -ATOM 12 N3 MOL 1 22.446 33.000 53.778 0.000000 nb -ATOM 13 C9 MOL 1 22.671 33.281 52.473 0.000000 ca -ATOM 14 C10 MOL 1 23.218 32.927 56.093 0.000000 cp -ATOM 15 C11 MOL 1 24.248 32.970 57.045 0.000000 ca -ATOM 16 C12 MOL 1 24.021 32.623 58.375 0.000000 ca -ATOM 17 C13 MOL 1 22.753 32.219 58.779 0.000000 ca -ATOM 18 C14 MOL 1 21.700 32.190 57.867 0.000000 ca -ATOM 19 C15 MOL 1 20.300 31.782 58.313 0.000000 c3 -ATOM 20 N4 MOL 1 19.956 30.400 57.932 0.000000 n -ATOM 21 N5 MOL 1 19.438 30.230 56.646 0.000000 nc -ATOM 22 C16 MOL 1 19.079 29.074 56.187 0.000000 cd -ATOM 23 C17 MOL 1 19.312 27.934 57.063 0.000000 cd -ATOM 24 C18 MOL 1 19.846 28.086 58.296 0.000000 cc -ATOM 25 C19 MOL 1 20.199 29.388 58.836 0.000000 c -ATOM 26 O2 MOL 1 20.646 29.526 59.976 0.000000 o -ATOM 27 C20 MOL 1 18.468 28.902 54.848 0.000000 ca -ATOM 28 C21 MOL 1 18.247 27.643 54.263 0.000000 ca -ATOM 29 C22 MOL 1 17.643 27.545 53.010 0.000000 ca -ATOM 30 C23 MOL 1 17.258 28.719 52.361 0.000000 ca -ATOM 31 N6 MOL 1 17.453 29.950 52.894 0.000000 nb -ATOM 32 C24 MOL 1 18.049 30.025 54.110 0.000000 ca -ATOM 33 C25 MOL 1 21.934 32.560 56.542 0.000000 ca -ATOM 34 H1 MOL 1 22.384 29.973 49.106 0.000000 hx -ATOM 35 H2 MOL 1 23.145 28.848 47.936 0.000000 hx -ATOM 36 H3 MOL 1 22.349 30.357 47.345 0.000000 hx -ATOM 37 H4 MOL 1 26.067 30.996 47.179 0.000000 hx -ATOM 38 H5 MOL 1 24.571 30.890 46.188 0.000000 hx -ATOM 39 H6 MOL 1 25.298 29.403 46.901 0.000000 hx -ATOM 40 H7 MOL 1 23.766 32.674 47.781 0.000000 hx -ATOM 41 H8 MOL 1 23.200 32.142 49.379 0.000000 hx -ATOM 42 H9 MOL 1 25.601 31.998 50.180 0.000000 hc -ATOM 43 H10 MOL 1 26.128 32.727 48.663 0.000000 hc -ATOM 44 H11 MOL 1 26.041 34.328 50.542 0.000000 h1 -ATOM 45 H12 MOL 1 25.105 34.808 49.148 0.000000 h1 -ATOM 46 H13 MOL 1 25.869 34.333 52.695 0.000000 h4 -ATOM 47 H14 MOL 1 21.848 33.126 51.797 0.000000 h4 -ATOM 48 H15 MOL 1 25.252 33.256 56.761 0.000000 ha -ATOM 49 H16 MOL 1 24.837 32.660 59.084 0.000000 ha -ATOM 50 H17 MOL 1 22.587 31.926 59.804 0.000000 ha -ATOM 51 H18 MOL 1 20.189 31.951 59.386 0.000000 h1 -ATOM 52 H19 MOL 1 19.578 32.465 57.862 0.000000 h1 -ATOM 53 H20 MOL 1 19.070 26.926 56.763 0.000000 ha -ATOM 54 H21 MOL 1 20.013 27.220 58.920 0.000000 ha -ATOM 55 H22 MOL 1 18.543 26.726 54.747 0.000000 ha -ATOM 56 H23 MOL 1 17.484 26.581 52.549 0.000000 ha -ATOM 57 H24 MOL 1 16.786 28.681 51.390 0.000000 h4 -ATOM 58 H25 MOL 1 18.175 31.026 54.493 0.000000 h4 -ATOM 59 H26 MOL 1 21.107 32.521 55.850 0.000000 ha -ATOM 60 H27 MOL 1 24.758 30.220 49.069 0.000000 hn -BOND 1 1 2 1 C1 N1 -BOND 2 1 34 1 C1 H1 -BOND 3 1 35 1 C1 H2 -BOND 4 1 36 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 4 1 N1 C3 -BOND 7 2 60 1 N1 H27 -BOND 8 3 37 1 C2 H4 -BOND 9 3 38 1 C2 H5 -BOND 10 3 39 1 C2 H6 -BOND 11 4 5 1 C3 C4 -BOND 12 4 40 1 C3 H7 -BOND 13 4 41 1 C3 H8 -BOND 14 5 6 1 C4 C5 -BOND 15 5 42 1 C4 H9 -BOND 16 5 43 1 C4 H10 -BOND 17 6 7 1 C5 O1 -BOND 18 6 44 1 C5 H11 -BOND 19 6 45 1 C5 H12 -BOND 20 7 8 1 O1 C6 -BOND 21 8 9 7 C6 C7 -BOND 22 8 13 8 C6 C9 -BOND 23 9 10 8 C7 N2 -BOND 24 9 46 1 C7 H13 -BOND 25 10 11 7 N2 C8 -BOND 26 11 12 8 C8 N3 -BOND 27 11 14 1 C8 C10 -BOND 28 12 13 7 N3 C9 -BOND 29 13 47 1 C9 H14 -BOND 30 14 15 7 C10 C11 -BOND 31 14 33 8 C10 C25 -BOND 32 15 16 8 C11 C12 -BOND 33 15 48 1 C11 H15 -BOND 34 16 17 7 C12 C13 -BOND 35 16 49 1 C12 H16 -BOND 36 17 18 8 C13 C14 -BOND 37 17 50 1 C13 H17 -BOND 38 18 19 1 C14 C15 -BOND 39 18 33 7 C14 C25 -BOND 40 19 20 1 C15 N4 -BOND 41 19 51 1 C15 H18 -BOND 42 19 52 1 C15 H19 -BOND 43 20 21 1 N4 N5 -BOND 44 20 25 1 N4 C19 -BOND 45 21 22 2 N5 C16 -BOND 46 22 23 1 C16 C17 -BOND 47 22 27 1 C16 C20 -BOND 48 23 24 2 C17 C18 -BOND 49 23 53 1 C17 H20 -BOND 50 24 25 1 C18 C19 -BOND 51 24 54 1 C18 H21 -BOND 52 25 26 2 C19 O2 -BOND 53 27 28 7 C20 C21 -BOND 54 27 32 8 C20 C24 -BOND 55 28 29 8 C21 C22 -BOND 56 28 55 1 C21 H22 -BOND 57 29 30 7 C22 C23 -BOND 58 29 56 1 C22 H23 -BOND 59 30 31 8 C23 N6 -BOND 60 30 57 1 C23 H24 -BOND 61 31 32 7 N6 C24 -BOND 62 32 58 1 C24 H25 -BOND 63 33 59 1 C25 H26 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/ligand.stxff deleted file mode 100644 index b5d0e47..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/ligand.stxff +++ /dev/null @@ -1,195 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan - -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan - -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm nb cp nb harmonic 125.790 110.000 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca nb ca harmonic 117.220 70.400 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm nb ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nb cp nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm cp nb cp nb amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum.frcmod deleted file mode 100644 index de7dc0d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum.frcmod +++ /dev/null @@ -1,473 +0,0 @@ -Force Field parameters of UTRKTKXZUOHEGE-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 14.007 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -aa-bv 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dl 482.900 1.030 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ad-by 386.500 1.091 -ae-af 232.500 1.538 -ae-bz 386.500 1.091 -ae-cb 386.500 1.091 -af-ah 232.500 1.538 -af-ci 375.900 1.097 -af-cj 375.900 1.097 -ah-ai 284.800 1.432 -ah-ck 375.900 1.097 -ah-cm 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cn 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-ct 390.100 1.089 -av-aw 368.400 1.406 -av-bs 368.400 1.406 -aw-ax 378.600 1.398 -aw-cw 395.700 1.086 -ax-ay 378.600 1.398 -ax-da 395.700 1.086 -ay-az 378.600 1.398 -ay-db 395.700 1.086 -az-bb 250.300 1.516 -az-bs 378.600 1.398 -bb-bc 263.800 1.462 -bb-dc 375.900 1.097 -bb-dd 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-de 400.100 1.084 -bh-bj 295.400 1.468 -bh-df 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-dg 395.700 1.086 -bn-bo 378.600 1.398 -bn-dh 395.700 1.086 -bo-bp 414.200 1.339 -bo-di 390.100 1.089 -bp-bq 414.200 1.339 -bq-dj 390.100 1.089 -bs-dk 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dl 46.200 110.110 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-aa-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-bz 60.100 108.010 -ab-ae-cb 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dl 46.200 110.110 -ae-ab-dl 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ci 46.800 109.800 -ae-af-cj 46.800 109.800 -af-ae-bz 46.700 110.560 -af-ae-cb 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-ck 46.900 109.560 -af-ah-cm 46.900 109.560 -ah-af-ci 46.800 109.800 -ah-af-cj 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-ck 62.400 109.780 -ai-ah-cm 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cn 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-ct 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cn 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bs 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-ct 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-cw 48.500 119.860 -av-bs-az 68.400 120.690 -av-bs-dk 48.500 119.860 -aw-av-bs 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-da 48.700 119.880 -ax-aw-cw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-db 48.700 119.880 -ay-ax-da 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bs 68.800 120.020 -az-ay-db 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-dc 47.500 109.560 -az-bb-dd 47.500 109.560 -az-bs-dk 48.700 119.880 -bb-az-bs 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-dc 61.500 108.880 -bc-bb-dd 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-de 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bq 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-df 49.000 121.760 -bh-bg-de 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-df 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-dg 48.700 119.880 -bl-bq-bp 86.800 122.940 -bl-bq-dj 48.600 120.340 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dh 48.700 119.880 -bn-bm-dg 48.700 119.880 -bn-bo-bp 86.800 122.940 -bn-bo-di 48.600 120.340 -bo-bn-dh 48.700 119.880 -bo-bp-bq 70.400 117.220 -bp-bo-di 64.100 116.030 -bp-bq-dj 64.100 116.030 -bt-aa-bu 38.800 109.750 -bt-aa-bv 38.800 109.750 -bu-aa-bv 38.800 109.750 -bw-ad-bx 38.800 109.750 -bw-ad-by 38.800 109.750 -bx-ad-by 38.800 109.750 -bz-ae-cb 38.800 109.750 -ci-af-cj 39.000 107.580 -ck-ah-cm 38.800 108.460 -dc-bb-dd 38.800 108.460 - -DIHE -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bs 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bs-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bs 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bs-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bs-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bs-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-df 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bq 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-df 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-di 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-aw-ax-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-ax-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bg-bh-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bm-bn-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dh-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cn 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-ct 1.100000 180.000 2.0 -ao-aw-av-bs 1.100000 180.000 2.0 -av-ax-aw-cw 1.100000 180.000 2.0 -aw-ay-ax-da 1.100000 180.000 2.0 -ax-az-ay-db 1.100000 180.000 2.0 -ay-bb-az-bs 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-de 1.100000 180.000 2.0 -bg-bj-bh-df 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-dg 1.100000 180.000 2.0 -bm-bo-bn-dh 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bl-bp-bq-dj 1.100000 180.000 2.0 -av-az-bs-dk 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.89931 0.09410 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.42350 0.01610 -dj 1.42350 0.01610 -dk 1.47351 0.01610 -dl 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum.mol2 deleted file mode 100644 index 7212f5c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum.mol2 +++ /dev/null @@ -1,132 +0,0 @@ -@MOLECULE -LIG -60 63 -SMALL -USER_CHARGES -@ATOM - 1 C1 22.915 29.893 48.156 aa 1 LIG -0.252156 - 2 N1 24.255 30.648 48.301 ab 1 LIG 0.038868 - 3 C2 25.122 30.472 47.033 ad 1 LIG -0.252156 - 4 C3 24.043 32.132 48.686 ae 1 LIG 0.114986 - 5 C4 25.306 32.676 49.376 af 1 LIG -0.077839 - 6 C5 25.155 34.080 49.960 ah 1 LIG 0.218060 - 7 O1 23.939 34.177 50.686 ai 1 LIG -0.386811 - 8 C6 23.883 33.780 52.001 aj 1 LIG 0.084797 - 9 C7 24.903 33.926 52.954 ak 1 LIG 0.213580 - 10 N2 24.711 33.657 54.273 an 1 LIG -0.556165 - 11 C8 23.474 33.217 54.642 ao 1 LIG 0.601593 - 12 N3 22.446 33.000 53.778 ap 1 LIG -0.556165 - 13 C9 22.671 33.281 52.473 aq 1 LIG 0.213580 - 14 C10 23.218 32.927 56.093 av 1 LIG -0.026962 - 15 C11 24.248 32.970 57.045 aw 1 LIG -0.164892 - 16 C12 24.021 32.623 58.375 ax 1 LIG -0.133039 - 17 C13 22.753 32.219 58.779 ay 1 LIG -0.186659 - 18 C14 21.700 32.190 57.867 az 1 LIG 0.091324 - 19 C15 20.300 31.782 58.313 bb 1 LIG 0.028583 - 20 N4 19.956 30.400 57.932 bc 1 LIG 0.042532 - 21 N5 19.438 30.230 56.646 bd 1 LIG -0.393784 - 22 C16 19.079 29.074 56.187 bf 1 LIG 0.212288 - 23 C17 19.312 27.934 57.063 bg 1 LIG -0.098209 - 24 C18 19.846 28.086 58.296 bh 1 LIG -0.196356 - 25 C19 20.199 29.388 58.836 bj 1 LIG 0.557977 - 26 O2 20.646 29.526 59.976 bk 1 LIG -0.628447 - 27 C20 18.468 28.902 54.848 bl 1 LIG 0.021498 - 28 C21 18.247 27.643 54.263 bm 1 LIG -0.168875 - 29 C22 17.643 27.545 53.010 bn 1 LIG -0.219620 - 30 C23 17.258 28.719 52.361 bo 1 LIG 0.277386 - 31 N6 17.453 29.950 52.894 bp 1 LIG -0.524088 - 32 C24 18.049 30.025 54.110 bq 1 LIG 0.217100 - 33 C25 21.934 32.560 56.542 bs 1 LIG -0.225912 - 34 H1 22.384 29.973 49.106 bt 1 LIG 0.150597 - 35 H2 23.145 28.848 47.936 bu 1 LIG 0.150597 - 36 H3 22.349 30.357 47.345 bv 1 LIG 0.150597 - 37 H4 26.067 30.996 47.179 bw 1 LIG 0.150597 - 38 H5 24.571 30.890 46.188 bx 1 LIG 0.150597 - 39 H6 25.298 29.403 46.901 by 1 LIG 0.150597 - 40 H7 23.766 32.674 47.781 bz 1 LIG 0.042763 - 41 H8 23.200 32.142 49.379 cb 1 LIG 0.042763 - 42 H9 25.601 31.998 50.180 ci 1 LIG 0.052383 - 43 H10 26.128 32.727 48.663 cj 1 LIG 0.052383 - 44 H11 26.041 34.328 50.542 ck 1 LIG 0.038513 - 45 H12 25.105 34.808 49.148 cm 1 LIG 0.038513 - 46 H13 25.869 34.333 52.695 cn 1 LIG 0.068537 - 47 H14 21.848 33.126 51.797 ct 1 LIG 0.068537 - 48 H15 25.252 33.256 56.761 cw 1 LIG 0.170123 - 49 H16 24.837 32.660 59.084 da 1 LIG 0.156882 - 50 H17 22.587 31.926 59.804 db 1 LIG 0.155189 - 51 H18 20.189 31.951 59.386 dc 1 LIG 0.083759 - 52 H19 19.578 32.465 57.862 dd 1 LIG 0.083759 - 53 H20 19.070 26.926 56.763 de 1 LIG 0.117694 - 54 H21 20.013 27.220 58.920 df 1 LIG 0.128928 - 55 H22 18.543 26.726 54.747 dg 1 LIG 0.165050 - 56 H23 17.484 26.581 52.549 dh 1 LIG 0.154734 - 57 H24 16.786 28.681 51.390 di 1 LIG 0.070400 - 58 H25 18.175 31.026 54.493 dj 1 LIG 0.060185 - 59 H26 21.107 32.521 55.850 dk 1 LIG 0.195482 - 60 H27 24.758 30.220 49.069 dl 1 LIG 0.263828 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 4 1 - 7 2 60 1 - 8 3 37 1 - 9 3 38 1 - 10 3 39 1 - 11 4 5 1 - 12 4 40 1 - 13 4 41 1 - 14 5 6 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 46 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 47 1 - 30 14 15 2 - 31 14 33 1 - 32 15 16 1 - 33 15 48 1 - 34 16 17 2 - 35 16 49 1 - 36 17 18 1 - 37 17 50 1 - 38 18 19 1 - 39 18 33 2 - 40 19 20 1 - 41 19 51 1 - 42 19 52 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 53 1 - 50 24 25 1 - 51 24 54 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 55 1 - 57 29 30 2 - 58 29 56 1 - 59 30 31 1 - 60 30 57 1 - 61 31 32 2 - 62 32 58 1 - 63 33 59 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum_gaff.frcmod deleted file mode 100644 index de7dc0d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum_gaff.frcmod +++ /dev/null @@ -1,473 +0,0 @@ -Force Field parameters of UTRKTKXZUOHEGE-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 14.007 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bt 386.500 1.091 -aa-bu 386.500 1.091 -aa-bv 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dl 482.900 1.030 -ad-bw 386.500 1.091 -ad-bx 386.500 1.091 -ad-by 386.500 1.091 -ae-af 232.500 1.538 -ae-bz 386.500 1.091 -ae-cb 386.500 1.091 -af-ah 232.500 1.538 -af-ci 375.900 1.097 -af-cj 375.900 1.097 -ah-ai 284.800 1.432 -ah-ck 375.900 1.097 -ah-cm 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cn 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-ct 390.100 1.089 -av-aw 368.400 1.406 -av-bs 368.400 1.406 -aw-ax 378.600 1.398 -aw-cw 395.700 1.086 -ax-ay 378.600 1.398 -ax-da 395.700 1.086 -ay-az 378.600 1.398 -ay-db 395.700 1.086 -az-bb 250.300 1.516 -az-bs 378.600 1.398 -bb-bc 263.800 1.462 -bb-dc 375.900 1.097 -bb-dd 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-de 400.100 1.084 -bh-bj 295.400 1.468 -bh-df 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-dg 395.700 1.086 -bn-bo 378.600 1.398 -bn-dh 395.700 1.086 -bo-bp 414.200 1.339 -bo-di 390.100 1.089 -bp-bq 414.200 1.339 -bq-dj 390.100 1.089 -bs-dk 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dl 46.200 110.110 -ab-aa-bt 60.100 108.010 -ab-aa-bu 60.100 108.010 -ab-aa-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ad-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-bz 60.100 108.010 -ab-ae-cb 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dl 46.200 110.110 -ae-ab-dl 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ci 46.800 109.800 -ae-af-cj 46.800 109.800 -af-ae-bz 46.700 110.560 -af-ae-cb 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-ck 46.900 109.560 -af-ah-cm 46.900 109.560 -ah-af-ci 46.800 109.800 -ah-af-cj 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-ck 62.400 109.780 -ai-ah-cm 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cn 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-ct 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cn 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bs 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-ct 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-cw 48.500 119.860 -av-bs-az 68.400 120.690 -av-bs-dk 48.500 119.860 -aw-av-bs 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-da 48.700 119.880 -ax-aw-cw 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-db 48.700 119.880 -ay-ax-da 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bs 68.800 120.020 -az-ay-db 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-dc 47.500 109.560 -az-bb-dd 47.500 109.560 -az-bs-dk 48.700 119.880 -bb-az-bs 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-dc 61.500 108.880 -bc-bb-dd 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-de 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bq 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-df 49.000 121.760 -bh-bg-de 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-df 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-dg 48.700 119.880 -bl-bq-bp 86.800 122.940 -bl-bq-dj 48.600 120.340 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dh 48.700 119.880 -bn-bm-dg 48.700 119.880 -bn-bo-bp 86.800 122.940 -bn-bo-di 48.600 120.340 -bo-bn-dh 48.700 119.880 -bo-bp-bq 70.400 117.220 -bp-bo-di 64.100 116.030 -bp-bq-dj 64.100 116.030 -bt-aa-bu 38.800 109.750 -bt-aa-bv 38.800 109.750 -bu-aa-bv 38.800 109.750 -bw-ad-bx 38.800 109.750 -bw-ad-by 38.800 109.750 -bx-ad-by 38.800 109.750 -bz-ae-cb 38.800 109.750 -ci-af-cj 39.000 107.580 -ck-ah-cm 38.800 108.460 -dc-bb-dd 38.800 108.460 - -DIHE -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ci 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bs 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bs-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bs 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bs-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bs-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bs-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bs-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-df 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bq 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-df 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-di 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-dc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-az-bb-dd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ad-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-ab-dl 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-af-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-aw-ax-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-ax-ay-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bg-bh-df 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bm-bn-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dh-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cn 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-ct 1.100000 180.000 2.0 -ao-aw-av-bs 1.100000 180.000 2.0 -av-ax-aw-cw 1.100000 180.000 2.0 -aw-ay-ax-da 1.100000 180.000 2.0 -ax-az-ay-db 1.100000 180.000 2.0 -ay-bb-az-bs 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-de 1.100000 180.000 2.0 -bg-bj-bh-df 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-dg 1.100000 180.000 2.0 -bm-bo-bn-dh 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bl-bp-bq-dj 1.100000 180.000 2.0 -av-az-bs-dk 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.89931 0.09410 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.42350 0.01610 -dj 1.42350 0.01610 -dk 1.47351 0.01610 -dl 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum_stxat.mol2 deleted file mode 100644 index 273d915..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum_stxat.mol2 +++ /dev/null @@ -1,132 +0,0 @@ -@MOLECULE -LIG -60 63 -SMALL -USER_CHARGES -@ATOM - 1 C1 22.915 29.893 48.156 c3 1 LIG -0.252156 - 2 N1 24.255 30.648 48.301 nx 1 LIG 0.038868 - 3 C2 25.122 30.472 47.033 c3 1 LIG -0.252156 - 4 C3 24.043 32.132 48.686 c3 1 LIG 0.114986 - 5 C4 25.306 32.676 49.376 c3 1 LIG -0.077839 - 6 C5 25.155 34.080 49.960 c3 1 LIG 0.218060 - 7 O1 23.939 34.177 50.686 os 1 LIG -0.386811 - 8 C6 23.883 33.780 52.001 ca 1 LIG 0.084797 - 9 C7 24.903 33.926 52.954 ca 1 LIG 0.213580 - 10 N2 24.711 33.657 54.273 nb 1 LIG -0.556165 - 11 C8 23.474 33.217 54.642 cp 1 LIG 0.601593 - 12 N3 22.446 33.000 53.778 nb 1 LIG -0.556165 - 13 C9 22.671 33.281 52.473 ca 1 LIG 0.213580 - 14 C10 23.218 32.927 56.093 cp 1 LIG -0.026962 - 15 C11 24.248 32.970 57.045 ca 1 LIG -0.164892 - 16 C12 24.021 32.623 58.375 ca 1 LIG -0.133039 - 17 C13 22.753 32.219 58.779 ca 1 LIG -0.186659 - 18 C14 21.700 32.190 57.867 ca 1 LIG 0.091324 - 19 C15 20.300 31.782 58.313 c3 1 LIG 0.028583 - 20 N4 19.956 30.400 57.932 n 1 LIG 0.042532 - 21 N5 19.438 30.230 56.646 nc 1 LIG -0.393784 - 22 C16 19.079 29.074 56.187 cd 1 LIG 0.212288 - 23 C17 19.312 27.934 57.063 cd 1 LIG -0.098209 - 24 C18 19.846 28.086 58.296 cc 1 LIG -0.196356 - 25 C19 20.199 29.388 58.836 c 1 LIG 0.557977 - 26 O2 20.646 29.526 59.976 o 1 LIG -0.628447 - 27 C20 18.468 28.902 54.848 ca 1 LIG 0.021498 - 28 C21 18.247 27.643 54.263 ca 1 LIG -0.168875 - 29 C22 17.643 27.545 53.010 ca 1 LIG -0.219620 - 30 C23 17.258 28.719 52.361 ca 1 LIG 0.277386 - 31 N6 17.453 29.950 52.894 nb 1 LIG -0.524088 - 32 C24 18.049 30.025 54.110 ca 1 LIG 0.217100 - 33 C25 21.934 32.560 56.542 ca 1 LIG -0.225912 - 34 H1 22.384 29.973 49.106 hx 1 LIG 0.150597 - 35 H2 23.145 28.848 47.936 hx 1 LIG 0.150597 - 36 H3 22.349 30.357 47.345 hx 1 LIG 0.150597 - 37 H4 26.067 30.996 47.179 hx 1 LIG 0.150597 - 38 H5 24.571 30.890 46.188 hx 1 LIG 0.150597 - 39 H6 25.298 29.403 46.901 hx 1 LIG 0.150597 - 40 H7 23.766 32.674 47.781 hx 1 LIG 0.042763 - 41 H8 23.200 32.142 49.379 hx 1 LIG 0.042763 - 42 H9 25.601 31.998 50.180 hc 1 LIG 0.052383 - 43 H10 26.128 32.727 48.663 hc 1 LIG 0.052383 - 44 H11 26.041 34.328 50.542 h1 1 LIG 0.038513 - 45 H12 25.105 34.808 49.148 h1 1 LIG 0.038513 - 46 H13 25.869 34.333 52.695 h4 1 LIG 0.068537 - 47 H14 21.848 33.126 51.797 h4 1 LIG 0.068537 - 48 H15 25.252 33.256 56.761 ha 1 LIG 0.170123 - 49 H16 24.837 32.660 59.084 ha 1 LIG 0.156882 - 50 H17 22.587 31.926 59.804 ha 1 LIG 0.155189 - 51 H18 20.189 31.951 59.386 h1 1 LIG 0.083759 - 52 H19 19.578 32.465 57.862 h1 1 LIG 0.083759 - 53 H20 19.070 26.926 56.763 ha 1 LIG 0.117694 - 54 H21 20.013 27.220 58.920 ha 1 LIG 0.128928 - 55 H22 18.543 26.726 54.747 ha 1 LIG 0.165050 - 56 H23 17.484 26.581 52.549 ha 1 LIG 0.154734 - 57 H24 16.786 28.681 51.390 h4 1 LIG 0.070400 - 58 H25 18.175 31.026 54.493 h4 1 LIG 0.060185 - 59 H26 21.107 32.521 55.850 ha 1 LIG 0.195482 - 60 H27 24.758 30.220 49.069 hn 1 LIG 0.263828 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 4 1 - 7 2 60 1 - 8 3 37 1 - 9 3 38 1 - 10 3 39 1 - 11 4 5 1 - 12 4 40 1 - 13 4 41 1 - 14 5 6 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 46 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 47 1 - 30 14 15 2 - 31 14 33 1 - 32 15 16 1 - 33 15 48 1 - 34 16 17 2 - 35 16 49 1 - 36 17 18 1 - 37 17 50 1 - 38 18 19 1 - 39 18 33 2 - 40 19 20 1 - 41 19 51 1 - 42 19 52 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 53 1 - 50 24 25 1 - 51 24 54 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 55 1 - 57 29 30 2 - 58 29 56 1 - 59 30 31 1 - 60 30 57 1 - 61 31 32 2 - 62 32 58 1 - 63 33 59 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum_sybyl.mol2 deleted file mode 100644 index 5916685..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402758-10/vacuum_sybyl.mol2 +++ /dev/null @@ -1,132 +0,0 @@ -@MOLECULE -LIG -60 63 -SMALL -USER_CHARGES -@ATOM - 1 C1 22.915 29.893 48.156 C.aa 1 LIG -0.252156 - 2 N1 24.255 30.648 48.301 N.ab 1 LIG 0.038868 - 3 C2 25.122 30.472 47.033 C.ad 1 LIG -0.252156 - 4 C3 24.043 32.132 48.686 C.ae 1 LIG 0.114986 - 5 C4 25.306 32.676 49.376 C.af 1 LIG -0.077839 - 6 C5 25.155 34.080 49.960 C.ah 1 LIG 0.218060 - 7 O1 23.939 34.177 50.686 O.ai 1 LIG -0.386811 - 8 C6 23.883 33.780 52.001 C.aj 1 LIG 0.084797 - 9 C7 24.903 33.926 52.954 C.ak 1 LIG 0.213580 - 10 N2 24.711 33.657 54.273 N.an 1 LIG -0.556165 - 11 C8 23.474 33.217 54.642 C.ao 1 LIG 0.601593 - 12 N3 22.446 33.000 53.778 N.ap 1 LIG -0.556165 - 13 C9 22.671 33.281 52.473 C.aq 1 LIG 0.213580 - 14 C10 23.218 32.927 56.093 C.av 1 LIG -0.026962 - 15 C11 24.248 32.970 57.045 C.aw 1 LIG -0.164892 - 16 C12 24.021 32.623 58.375 C.ax 1 LIG -0.133039 - 17 C13 22.753 32.219 58.779 C.ay 1 LIG -0.186659 - 18 C14 21.700 32.190 57.867 C.az 1 LIG 0.091324 - 19 C15 20.300 31.782 58.313 C.bb 1 LIG 0.028583 - 20 N4 19.956 30.400 57.932 N.bc 1 LIG 0.042532 - 21 N5 19.438 30.230 56.646 N.bd 1 LIG -0.393784 - 22 C16 19.079 29.074 56.187 C.bf 1 LIG 0.212288 - 23 C17 19.312 27.934 57.063 C.bg 1 LIG -0.098209 - 24 C18 19.846 28.086 58.296 C.bh 1 LIG -0.196356 - 25 C19 20.199 29.388 58.836 C.bj 1 LIG 0.557977 - 26 O2 20.646 29.526 59.976 O.bk 1 LIG -0.628447 - 27 C20 18.468 28.902 54.848 C.bl 1 LIG 0.021498 - 28 C21 18.247 27.643 54.263 C.bm 1 LIG -0.168875 - 29 C22 17.643 27.545 53.010 C.bn 1 LIG -0.219620 - 30 C23 17.258 28.719 52.361 C.bo 1 LIG 0.277386 - 31 N6 17.453 29.950 52.894 N.bp 1 LIG -0.524088 - 32 C24 18.049 30.025 54.110 C.bq 1 LIG 0.217100 - 33 C25 21.934 32.560 56.542 C.bs 1 LIG -0.225912 - 34 H1 22.384 29.973 49.106 H.bt 1 LIG 0.150597 - 35 H2 23.145 28.848 47.936 H.bu 1 LIG 0.150597 - 36 H3 22.349 30.357 47.345 H.bv 1 LIG 0.150597 - 37 H4 26.067 30.996 47.179 H.bw 1 LIG 0.150597 - 38 H5 24.571 30.890 46.188 H.bx 1 LIG 0.150597 - 39 H6 25.298 29.403 46.901 H.by 1 LIG 0.150597 - 40 H7 23.766 32.674 47.781 H.bz 1 LIG 0.042763 - 41 H8 23.200 32.142 49.379 H.cb 1 LIG 0.042763 - 42 H9 25.601 31.998 50.180 H.ci 1 LIG 0.052383 - 43 H10 26.128 32.727 48.663 H.cj 1 LIG 0.052383 - 44 H11 26.041 34.328 50.542 H.ck 1 LIG 0.038513 - 45 H12 25.105 34.808 49.148 H.cm 1 LIG 0.038513 - 46 H13 25.869 34.333 52.695 H.cn 1 LIG 0.068537 - 47 H14 21.848 33.126 51.797 H.ct 1 LIG 0.068537 - 48 H15 25.252 33.256 56.761 H.cw 1 LIG 0.170123 - 49 H16 24.837 32.660 59.084 H.da 1 LIG 0.156882 - 50 H17 22.587 31.926 59.804 H.db 1 LIG 0.155189 - 51 H18 20.189 31.951 59.386 H.dc 1 LIG 0.083759 - 52 H19 19.578 32.465 57.862 H.dd 1 LIG 0.083759 - 53 H20 19.070 26.926 56.763 H.de 1 LIG 0.117694 - 54 H21 20.013 27.220 58.920 H.df 1 LIG 0.128928 - 55 H22 18.543 26.726 54.747 H.dg 1 LIG 0.165050 - 56 H23 17.484 26.581 52.549 H.dh 1 LIG 0.154734 - 57 H24 16.786 28.681 51.390 H.di 1 LIG 0.070400 - 58 H25 18.175 31.026 54.493 H.dj 1 LIG 0.060185 - 59 H26 21.107 32.521 55.850 H.dk 1 LIG 0.195482 - 60 H27 24.758 30.220 49.069 H.dl 1 LIG 0.263828 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 4 1 - 7 2 60 1 - 8 3 37 1 - 9 3 38 1 - 10 3 39 1 - 11 4 5 1 - 12 4 40 1 - 13 4 41 1 - 14 5 6 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 46 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 47 1 - 30 14 15 2 - 31 14 33 1 - 32 15 16 1 - 33 15 48 1 - 34 16 17 2 - 35 16 49 1 - 36 17 18 1 - 37 17 50 1 - 38 18 19 1 - 39 18 33 2 - 40 19 20 1 - 41 19 51 1 - 42 19 52 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 53 1 - 50 24 25 1 - 51 24 54 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 55 1 - 57 29 30 2 - 58 29 56 1 - 59 30 31 1 - 60 30 57 1 - 61 31 32 2 - 62 32 58 1 - 63 33 59 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/L1.frcmod deleted file mode 100644 index 9130b40..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/L1.frcmod +++ /dev/null @@ -1,507 +0,0 @@ -Force Field parameters of RTKBHBAMZLAVKQ-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 14.007 -bq 12.011 -bs 15.999 -bt 12.011 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bv 375.900 1.097 -aa-bw 375.900 1.097 -aa-bx 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-aj 378.600 1.398 -ae-af 378.600 1.398 -ae-by 395.700 1.086 -af-ah 378.600 1.398 -af-bz 395.700 1.086 -ah-ai 378.600 1.398 -ah-cb 395.700 1.086 -ai-aj 378.600 1.398 -ai-ak 308.200 1.456 -aj-ci 395.700 1.086 -ak-an 450.700 1.317 -ak-bu 340.200 1.428 -an-ao 295.900 1.360 -ao-ap 263.800 1.462 -ao-bq 356.200 1.379 -ap-aq 250.300 1.516 -ap-cj 375.900 1.097 -ap-ck 375.900 1.097 -aq-av 378.600 1.398 -aq-az 378.600 1.398 -av-aw 378.600 1.398 -av-cm 395.700 1.086 -aw-ax 378.600 1.398 -aw-cn 395.700 1.086 -ax-ay 368.400 1.406 -ax-ct 395.700 1.086 -ay-az 368.400 1.406 -ay-bb 277.600 1.485 -az-cw 395.700 1.086 -bb-bc 414.700 1.339 -bb-bp 414.700 1.339 -bc-bd 414.200 1.339 -bd-bf 378.600 1.398 -bd-da 390.100 1.089 -bf-bg 357.500 1.370 -bf-bo 378.600 1.398 -bg-bh 284.800 1.432 -bh-bj 232.500 1.538 -bh-db 375.900 1.097 -bh-dc 375.900 1.097 -bj-bk 232.500 1.538 -bj-dd 375.900 1.097 -bj-de 375.900 1.097 -bk-bl 222.600 1.511 -bk-df 386.500 1.091 -bk-dg 386.500 1.091 -bl-bm 222.600 1.511 -bl-bn 222.600 1.511 -bl-dq 482.900 1.030 -bm-dh 386.500 1.091 -bm-di 386.500 1.091 -bm-dj 386.500 1.091 -bn-dk 386.500 1.091 -bn-dl 386.500 1.091 -bn-dm 386.500 1.091 -bo-bp 414.200 1.339 -bo-dn 390.100 1.089 -bq-bs 652.600 1.218 -bq-bt 295.400 1.468 -bt-bu 416.100 1.373 -bt-do 400.100 1.084 -bu-dp 400.100 1.084 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bv 62.400 109.780 -ab-aa-bw 62.400 109.780 -ab-aa-bx 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-aj 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-by 48.700 119.880 -ad-aj-ai 68.800 120.020 -ad-aj-ci 48.700 119.880 -ae-ad-aj 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bz 48.700 119.880 -af-ae-by 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-cb 48.700 119.880 -ah-af-bz 48.700 119.880 -ah-ai-aj 68.800 120.020 -ah-ai-ak 67.100 120.790 -ai-ah-cb 48.700 119.880 -ai-aj-ci 48.700 119.880 -ai-ak-an 85.300 123.240 -ai-ak-bu 69.300 111.040 -aj-ai-ak 67.100 120.790 -ak-an-ao 88.100 117.190 -ak-bu-bt 70.300 114.190 -ak-bu-dp 47.600 121.070 -an-ak-bu 90.300 112.560 -an-ao-ap 84.100 115.280 -an-ao-bq 83.500 124.860 -ao-ap-aq 83.500 112.380 -ao-ap-cj 61.500 108.880 -ao-ap-ck 61.500 108.880 -ao-bq-bs 113.800 123.050 -ao-bq-bt 87.100 112.700 -ap-ao-bq 65.300 120.690 -ap-aq-av 65.600 120.770 -ap-aq-az 65.600 120.770 -aq-ap-cj 47.500 109.560 -aq-ap-ck 47.500 109.560 -aq-av-aw 68.800 120.020 -aq-av-cm 48.700 119.880 -aq-az-ay 68.400 120.690 -aq-az-cw 48.700 119.880 -av-aq-az 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-cn 48.700 119.880 -aw-av-cm 48.700 119.880 -aw-ax-ay 68.400 120.690 -aw-ax-ct 48.700 119.880 -ax-aw-cn 48.700 119.880 -ax-ay-az 68.900 118.380 -ax-ay-bb 66.100 121.110 -ay-ax-ct 48.500 119.860 -ay-az-cw 48.500 119.860 -ay-bb-bc 86.100 116.610 -ay-bb-bp 86.100 116.610 -az-ay-bb 66.100 121.110 -bb-bc-bd 70.100 118.050 -bb-bp-bo 70.100 118.050 -bc-bb-bp 110.000 125.790 -bc-bd-bf 86.800 122.940 -bc-bd-da 64.100 116.030 -bd-bf-bg 87.300 119.200 -bd-bf-bo 68.800 120.020 -bf-bd-da 48.600 120.340 -bf-bg-bh 66.100 117.960 -bf-bo-bp 86.800 122.940 -bf-bo-dn 48.600 120.340 -bg-bf-bo 87.300 119.200 -bg-bh-bj 85.300 107.970 -bg-bh-db 62.400 109.780 -bg-bh-dc 62.400 109.780 -bh-bj-bk 64.900 111.510 -bh-bj-dd 46.800 109.800 -bh-bj-de 46.800 109.800 -bj-bh-db 46.900 109.560 -bj-bh-dc 46.900 109.560 -bj-bk-bl 81.000 114.210 -bj-bk-df 46.700 110.560 -bj-bk-dg 46.700 110.560 -bk-bj-dd 46.800 109.800 -bk-bj-de 46.800 109.800 -bk-bl-bm 64.500 109.660 -bk-bl-bn 64.500 109.660 -bk-bl-dq 46.200 110.110 -bl-bk-df 60.100 108.010 -bl-bk-dg 60.100 108.010 -bl-bm-dh 60.100 108.010 -bl-bm-di 60.100 108.010 -bl-bm-dj 60.100 108.010 -bl-bn-dk 60.100 108.010 -bl-bn-dl 60.100 108.010 -bl-bn-dm 60.100 108.010 -bm-bl-bn 64.500 109.660 -bm-bl-dq 46.200 110.110 -bn-bl-dq 46.200 110.110 -bp-bo-dn 64.100 116.030 -bq-bt-bu 67.200 121.350 -bq-bt-do 47.400 116.640 -bs-bq-bt 86.700 123.930 -bt-bu-dp 49.000 121.760 -bu-bt-do 49.000 121.760 -bv-aa-bw 38.800 108.460 -bv-aa-bx 38.800 108.460 -bw-aa-bx 38.800 108.460 -cj-ap-ck 38.800 108.460 -db-bh-dc 38.800 108.460 -dd-bj-de 39.000 107.580 -df-bk-dg 38.800 109.750 -dh-bm-di 38.800 109.750 -dh-bm-dj 38.800 109.750 -di-bm-dj 38.800 109.750 -dk-bn-dl 38.800 109.750 -dk-bn-dm 38.800 109.750 -dl-bn-dm 38.800 109.750 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-aj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-aj-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-aj-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ad-ae-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-do 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-do 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 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SCNB=2.0 -bd-bf-bg-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bo-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-de 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bf-bd-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bt-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-do 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-ae-af-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-af-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-av-aw-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aw-ax-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bh-bj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bh-bj-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bh-bj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bh-bj-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bj-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bj-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bj-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bj-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-bk-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bk-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bm-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -di-bm-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dj-bm-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dk-bn-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dl-bn-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dm-bn-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bt-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-aj 1.100000 180.000 2.0 -ad-af-ae-by 1.100000 180.000 2.0 -ae-ah-af-bz 1.100000 180.000 2.0 -af-ai-ah-cb 1.100000 180.000 2.0 -ah-aj-ai-ak 1.100000 180.000 2.0 -ad-ai-aj-ci 1.100000 180.000 2.0 -ai-an-ak-bu 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -aq-aw-av-cm 1.100000 180.000 2.0 -av-ax-aw-cn 1.100000 180.000 2.0 -aw-ay-ax-ct 1.100000 180.000 2.0 -ax-az-ay-bb 1.100000 180.000 2.0 -aq-ay-az-cw 1.100000 180.000 2.0 -ay-bc-bb-bp 10.500000 180.000 2.0 -bc-bf-bd-da 1.100000 180.000 2.0 -bd-bg-bf-bo 1.100000 180.000 2.0 -bf-bp-bo-dn 1.100000 180.000 2.0 -ao-bs-bq-bt 1.100000 180.000 2.0 -bq-bu-bt-do 1.100000 180.000 2.0 -ak-bt-bu-dp 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.78522 0.16360 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.77130 0.07260 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.45280 2.54530 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.86059 0.09880 -bp 1.89931 0.09410 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.42350 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.05932 0.02080 -dg 1.05932 0.02080 -dh 1.05932 0.02080 -di 1.05932 0.02080 -dj 1.05932 0.02080 -dk 1.05932 0.02080 -dl 1.05932 0.02080 -dm 1.05932 0.02080 -dn 1.42350 0.01610 -do 1.47351 0.01610 -dp 1.47351 0.01610 -dq 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/L1.mol2 deleted file mode 100644 index c08dccb..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/L1.mol2 +++ /dev/null @@ -1,142 +0,0 @@ -@MOLECULE -L1 -65 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 15.825 31.372 51.389 aa 1 L1 0.067539 - 2 O1 16.634 31.398 52.561 ab 1 L1 -0.360321 - 3 C2 17.160 30.211 53.033 ad 1 L1 0.269424 - 4 C3 17.041 28.971 52.386 ae 1 L1 -0.204232 - 5 C4 17.589 27.824 52.955 af 1 L1 -0.133890 - 6 C5 18.251 27.896 54.180 ah 1 L1 -0.198859 - 7 C6 18.395 29.122 54.847 ai 1 L1 0.104014 - 8 C7 17.848 30.270 54.246 aj 1 L1 -0.275132 - 9 C8 19.049 29.233 56.175 ak 1 L1 0.218109 - 10 N1 19.429 30.367 56.672 an 1 L1 -0.402806 - 11 N2 19.969 30.482 57.956 ao 1 L1 0.040819 - 12 C9 20.333 31.846 58.379 ap 1 L1 0.028294 - 13 C10 21.721 32.272 57.909 aq 1 L1 0.094228 - 14 C11 22.796 32.265 58.794 av 1 L1 -0.186447 - 15 C12 24.052 32.695 58.379 aw 1 L1 -0.134183 - 16 C13 24.247 33.098 57.060 ax 1 L1 -0.166716 - 17 C14 23.196 33.079 56.128 ay 1 L1 -0.027701 - 18 C15 21.924 32.694 56.593 az 1 L1 -0.224198 - 19 C16 23.433 33.380 54.677 bb 1 L1 0.603779 - 20 N3 24.680 33.779 54.296 bc 1 L1 -0.553496 - 21 C17 24.903 33.913 52.962 bd 1 L1 0.215265 - 22 C18 23.913 33.653 51.998 bf 1 L1 0.084553 - 23 O2 24.059 33.762 50.631 bg 1 L1 -0.395837 - 24 C19 25.368 33.894 50.096 bh 1 L1 0.224981 - 25 C20 25.291 34.184 48.590 bj 1 L1 -0.082776 - 26 C21 24.443 33.204 47.759 bk 1 L1 0.223355 - 27 N4 25.047 31.780 47.807 bl 1 L1 0.080287 - 28 C22 24.295 30.849 48.781 bm 1 L1 -0.253423 - 29 C23 25.164 31.133 46.410 bn 1 L1 -0.253423 - 30 C24 22.666 33.276 52.494 bo 1 L1 0.215265 - 31 N5 22.407 33.135 53.816 bp 1 L1 -0.553496 - 32 C25 20.200 29.436 58.824 bq 1 L1 0.560610 - 33 O3 20.647 29.526 59.970 bs 1 L1 -0.626610 - 34 C26 19.828 28.160 58.237 bt 1 L1 -0.195318 - 35 C27 19.282 28.058 57.003 bu 1 L1 -0.097575 - 36 H1 15.461 32.377 51.175 bv 1 L1 0.056093 - 37 H2 14.954 30.729 51.520 bw 1 L1 0.056093 - 38 H3 16.392 31.038 50.520 bx 1 L1 0.056093 - 39 H4 16.524 28.877 51.444 by 1 L1 0.163887 - 40 H5 17.500 26.873 52.450 bz 1 L1 0.154344 - 41 H6 18.651 26.978 54.583 cb 1 L1 0.161013 - 42 H7 17.923 31.231 54.733 ci 1 L1 0.147335 - 43 H8 20.254 31.974 59.461 cj 1 L1 0.084053 - 44 H9 19.600 32.548 57.977 ck 1 L1 0.084053 - 45 H10 22.655 31.926 59.810 cm 1 L1 0.155280 - 46 H11 24.882 32.707 59.070 cn 1 L1 0.153387 - 47 H12 25.244 33.396 56.768 ct 1 L1 0.162373 - 48 H13 21.082 32.675 55.916 cw 1 L1 0.199041 - 49 H14 25.901 34.223 52.693 da 1 L1 0.065482 - 50 H15 25.954 32.995 50.296 db 1 L1 0.010366 - 51 H16 25.872 34.726 50.576 dc 1 L1 0.010366 - 52 H17 26.302 34.234 48.183 dd 1 L1 0.077782 - 53 H18 24.876 35.184 48.458 de 1 L1 0.077782 - 54 H19 24.435 33.517 46.713 df 1 L1 0.013534 - 55 H20 23.405 33.145 48.094 dg 1 L1 0.013534 - 56 H21 24.322 31.296 49.775 dh 1 L1 0.145144 - 57 H22 24.829 29.900 48.776 di 1 L1 0.145144 - 58 H23 23.271 30.732 48.422 dj 1 L1 0.145144 - 59 H24 25.778 31.792 45.794 dk 1 L1 0.145144 - 60 H25 24.158 31.024 46.001 dl 1 L1 0.145144 - 61 H26 25.651 30.165 46.535 dm 1 L1 0.145144 - 62 H27 21.848 33.083 51.817 dn 1 L1 0.065482 - 63 H28 19.987 27.268 58.825 do 1 L1 0.134688 - 64 H29 19.020 27.067 56.666 dp 1 L1 0.115687 - 65 H30 25.997 31.866 48.164 dq 1 L1 0.207307 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 3 4 2 - 7 3 8 1 - 8 4 5 1 - 9 4 39 1 - 10 5 6 2 - 11 5 40 1 - 12 6 7 1 - 13 6 41 1 - 14 7 8 2 - 15 7 9 1 - 16 8 42 1 - 17 9 10 2 - 18 9 35 1 - 19 10 11 1 - 20 11 12 1 - 21 11 32 1 - 22 12 13 1 - 23 12 43 1 - 24 12 44 1 - 25 13 14 2 - 26 13 18 1 - 27 14 15 1 - 28 14 45 1 - 29 15 16 2 - 30 15 46 1 - 31 16 17 1 - 32 16 47 1 - 33 17 18 2 - 34 17 19 1 - 35 18 48 1 - 36 19 20 2 - 37 19 31 1 - 38 20 21 1 - 39 21 22 2 - 40 21 49 1 - 41 22 23 1 - 42 22 30 1 - 43 23 24 1 - 44 24 25 1 - 45 24 50 1 - 46 24 51 1 - 47 25 26 1 - 48 25 52 1 - 49 25 53 1 - 50 26 27 1 - 51 26 54 1 - 52 26 55 1 - 53 27 28 1 - 54 27 29 1 - 55 27 65 1 - 56 28 56 1 - 57 28 57 1 - 58 28 58 1 - 59 29 59 1 - 60 29 60 1 - 61 29 61 1 - 62 30 31 2 - 63 30 62 1 - 64 32 33 2 - 65 32 34 1 - 66 34 35 2 - 67 34 63 1 - 68 35 64 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/leaprc_header deleted file mode 100644 index 4a25161..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/leaprc_header +++ /dev/null @@ -1,68 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "N" "sp2" } - { "ao" "N" "sp3" } - { "ap" "C" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "N" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "O" "sp3" } - { "bh" "C" "sp3" } - { "bj" "C" "sp3" } - { "bk" "C" "sp3" } - { "bl" "N" "sp3" } - { "bm" "C" "sp3" } - { "bn" "C" "sp3" } - { "bo" "C" "sp2" } - { "bp" "N" "sp2" } - { "bq" "C" "sp2" } - { "bs" "O" "sp2" } - { "bt" "C" "sp2" } - { "bu" "C" "sp2" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } - { "dp" "H" "sp3" } - { "dq" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/ligand.ac deleted file mode 100644 index b23af55..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/ligand.ac +++ /dev/null @@ -1,135 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H30 C27 N5 O3 -ATOM 1 C1 MOL 1 15.825 31.372 51.389 0.000000 c3 -ATOM 2 O1 MOL 1 16.634 31.398 52.561 0.000000 os -ATOM 3 C2 MOL 1 17.160 30.211 53.033 0.000000 ca -ATOM 4 C3 MOL 1 17.041 28.971 52.386 0.000000 ca -ATOM 5 C4 MOL 1 17.589 27.824 52.955 0.000000 ca -ATOM 6 C5 MOL 1 18.251 27.896 54.180 0.000000 ca -ATOM 7 C6 MOL 1 18.395 29.122 54.847 0.000000 ca -ATOM 8 C7 MOL 1 17.848 30.270 54.246 0.000000 ca -ATOM 9 C8 MOL 1 19.049 29.233 56.175 0.000000 cc -ATOM 10 N1 MOL 1 19.429 30.367 56.672 0.000000 nd -ATOM 11 N2 MOL 1 19.969 30.482 57.956 0.000000 n -ATOM 12 C9 MOL 1 20.333 31.846 58.379 0.000000 c3 -ATOM 13 C10 MOL 1 21.721 32.272 57.909 0.000000 ca -ATOM 14 C11 MOL 1 22.796 32.265 58.794 0.000000 ca -ATOM 15 C12 MOL 1 24.052 32.695 58.379 0.000000 ca -ATOM 16 C13 MOL 1 24.247 33.098 57.060 0.000000 ca -ATOM 17 C14 MOL 1 23.196 33.079 56.128 0.000000 cp -ATOM 18 C15 MOL 1 21.924 32.694 56.593 0.000000 ca -ATOM 19 C16 MOL 1 23.433 33.380 54.677 0.000000 cp -ATOM 20 N3 MOL 1 24.680 33.779 54.296 0.000000 nb -ATOM 21 C17 MOL 1 24.903 33.913 52.962 0.000000 ca -ATOM 22 C18 MOL 1 23.913 33.653 51.998 0.000000 ca -ATOM 23 O2 MOL 1 24.059 33.762 50.631 0.000000 os -ATOM 24 C19 MOL 1 25.368 33.894 50.096 0.000000 c3 -ATOM 25 C20 MOL 1 25.291 34.184 48.590 0.000000 c3 -ATOM 26 C21 MOL 1 24.443 33.204 47.759 0.000000 c3 -ATOM 27 N4 MOL 1 25.047 31.780 47.807 0.000000 nx -ATOM 28 C22 MOL 1 24.295 30.849 48.781 0.000000 c3 -ATOM 29 C23 MOL 1 25.164 31.133 46.410 0.000000 c3 -ATOM 30 C24 MOL 1 22.666 33.276 52.494 0.000000 ca -ATOM 31 N5 MOL 1 22.407 33.135 53.816 0.000000 nb -ATOM 32 C25 MOL 1 20.200 29.436 58.824 0.000000 c -ATOM 33 O3 MOL 1 20.647 29.526 59.970 0.000000 o -ATOM 34 C26 MOL 1 19.828 28.160 58.237 0.000000 cd -ATOM 35 C27 MOL 1 19.282 28.058 57.003 0.000000 cc -ATOM 36 H1 MOL 1 15.461 32.377 51.175 0.000000 h1 -ATOM 37 H2 MOL 1 14.954 30.729 51.520 0.000000 h1 -ATOM 38 H3 MOL 1 16.392 31.038 50.520 0.000000 h1 -ATOM 39 H4 MOL 1 16.524 28.877 51.444 0.000000 ha -ATOM 40 H5 MOL 1 17.500 26.873 52.450 0.000000 ha -ATOM 41 H6 MOL 1 18.651 26.978 54.583 0.000000 ha -ATOM 42 H7 MOL 1 17.923 31.231 54.733 0.000000 ha -ATOM 43 H8 MOL 1 20.254 31.974 59.461 0.000000 h1 -ATOM 44 H9 MOL 1 19.600 32.548 57.977 0.000000 h1 -ATOM 45 H10 MOL 1 22.655 31.926 59.810 0.000000 ha -ATOM 46 H11 MOL 1 24.882 32.707 59.070 0.000000 ha -ATOM 47 H12 MOL 1 25.244 33.396 56.768 0.000000 ha -ATOM 48 H13 MOL 1 21.082 32.675 55.916 0.000000 ha -ATOM 49 H14 MOL 1 25.901 34.223 52.693 0.000000 h4 -ATOM 50 H15 MOL 1 25.954 32.995 50.296 0.000000 h1 -ATOM 51 H16 MOL 1 25.872 34.726 50.576 0.000000 h1 -ATOM 52 H17 MOL 1 26.302 34.234 48.183 0.000000 hc -ATOM 53 H18 MOL 1 24.876 35.184 48.458 0.000000 hc -ATOM 54 H19 MOL 1 24.435 33.517 46.713 0.000000 hx -ATOM 55 H20 MOL 1 23.405 33.145 48.094 0.000000 hx -ATOM 56 H21 MOL 1 24.322 31.296 49.775 0.000000 hx -ATOM 57 H22 MOL 1 24.829 29.900 48.776 0.000000 hx -ATOM 58 H23 MOL 1 23.271 30.732 48.422 0.000000 hx -ATOM 59 H24 MOL 1 25.778 31.792 45.794 0.000000 hx -ATOM 60 H25 MOL 1 24.158 31.024 46.001 0.000000 hx -ATOM 61 H26 MOL 1 25.651 30.165 46.535 0.000000 hx -ATOM 62 H27 MOL 1 21.848 33.083 51.817 0.000000 h4 -ATOM 63 H28 MOL 1 19.987 27.268 58.825 0.000000 ha -ATOM 64 H29 MOL 1 19.020 27.067 56.666 0.000000 ha -ATOM 65 H30 MOL 1 25.997 31.866 48.164 0.000000 hn -BOND 1 1 2 1 C1 O1 -BOND 2 1 36 1 C1 H1 -BOND 3 1 37 1 C1 H2 -BOND 4 1 38 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 8 8 C2 C7 -BOND 8 4 5 8 C3 C4 -BOND 9 4 39 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 40 1 C4 H5 -BOND 12 6 7 8 C5 C6 -BOND 13 6 41 1 C5 H6 -BOND 14 7 8 7 C6 C7 -BOND 15 7 9 1 C6 C8 -BOND 16 8 42 1 C7 H7 -BOND 17 9 10 2 C8 N1 -BOND 18 9 35 1 C8 C27 -BOND 19 10 11 1 N1 N2 -BOND 20 11 12 1 N2 C9 -BOND 21 11 32 1 N2 C25 -BOND 22 12 13 1 C9 C10 -BOND 23 12 43 1 C9 H8 -BOND 24 12 44 1 C9 H9 -BOND 25 13 14 7 C10 C11 -BOND 26 13 18 8 C10 C15 -BOND 27 14 15 8 C11 C12 -BOND 28 14 45 1 C11 H10 -BOND 29 15 16 7 C12 C13 -BOND 30 15 46 1 C12 H11 -BOND 31 16 17 8 C13 C14 -BOND 32 16 47 1 C13 H12 -BOND 33 17 18 7 C14 C15 -BOND 34 17 19 1 C14 C16 -BOND 35 18 48 1 C15 H13 -BOND 36 19 20 7 C16 N3 -BOND 37 19 31 8 C16 N5 -BOND 38 20 21 8 N3 C17 -BOND 39 21 22 7 C17 C18 -BOND 40 21 49 1 C17 H14 -BOND 41 22 23 1 C18 O2 -BOND 42 22 30 8 C18 C24 -BOND 43 23 24 1 O2 C19 -BOND 44 24 25 1 C19 C20 -BOND 45 24 50 1 C19 H15 -BOND 46 24 51 1 C19 H16 -BOND 47 25 26 1 C20 C21 -BOND 48 25 52 1 C20 H17 -BOND 49 25 53 1 C20 H18 -BOND 50 26 27 1 C21 N4 -BOND 51 26 54 1 C21 H19 -BOND 52 26 55 1 C21 H20 -BOND 53 27 28 1 N4 C22 -BOND 54 27 29 1 N4 C23 -BOND 55 27 65 1 N4 H30 -BOND 56 28 56 1 C22 H21 -BOND 57 28 57 1 C22 H22 -BOND 58 28 58 1 C22 H23 -BOND 59 29 59 1 C23 H24 -BOND 60 29 60 1 C23 H25 -BOND 61 29 61 1 C23 H26 -BOND 62 30 31 7 C24 N5 -BOND 63 30 62 1 C24 H27 -BOND 64 32 33 2 C25 O3 -BOND 65 32 34 1 C25 C26 -BOND 66 34 35 2 C26 C27 -BOND 67 34 63 1 C26 H28 -BOND 68 35 64 1 C27 H29 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/ligand.stxff deleted file mode 100644 index 1d9b57a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/ligand.stxff +++ /dev/null @@ -1,190 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm n nd harmonic 1.360 295.90 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c cd harmonic 1.468 295.40 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc nd n harmonic 117.190 88.100 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cc cc ha harmonic 121.070 47.600 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm c3 n nd harmonic 115.280 84.100 gaff nan nan -angleterm c n nd harmonic 124.860 83.500 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm cd c n harmonic 112.700 87.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm nb cp nb harmonic 125.790 110.000 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c cd cc harmonic 121.350 67.200 gaff nan nan -angleterm c cd ha harmonic 116.640 47.400 gaff nan nan -angleterm cd c o harmonic 123.930 86.700 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm c n nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nd amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd c n nd amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cd cc amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm n c cd ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm nb cp nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm nb ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm h4 ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd c amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd c amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c cd cc amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cd ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm cc cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca cc cc nd amber 1.1 gaff nan nan -improperterm c c3 n nd amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm cp nb cp nb amber 10.5 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm cd n c o amber 10.5 gaff nan nan -improperterm c cc cd ha amber 1.1 gaff nan nan -improperterm cc cd cc ha amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum.frcmod deleted file mode 100644 index 9130b40..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum.frcmod +++ /dev/null @@ -1,507 +0,0 @@ -Force Field parameters of RTKBHBAMZLAVKQ-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 14.007 -bq 12.011 -bs 15.999 -bt 12.011 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bv 375.900 1.097 -aa-bw 375.900 1.097 -aa-bx 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-aj 378.600 1.398 -ae-af 378.600 1.398 -ae-by 395.700 1.086 -af-ah 378.600 1.398 -af-bz 395.700 1.086 -ah-ai 378.600 1.398 -ah-cb 395.700 1.086 -ai-aj 378.600 1.398 -ai-ak 308.200 1.456 -aj-ci 395.700 1.086 -ak-an 450.700 1.317 -ak-bu 340.200 1.428 -an-ao 295.900 1.360 -ao-ap 263.800 1.462 -ao-bq 356.200 1.379 -ap-aq 250.300 1.516 -ap-cj 375.900 1.097 -ap-ck 375.900 1.097 -aq-av 378.600 1.398 -aq-az 378.600 1.398 -av-aw 378.600 1.398 -av-cm 395.700 1.086 -aw-ax 378.600 1.398 -aw-cn 395.700 1.086 -ax-ay 368.400 1.406 -ax-ct 395.700 1.086 -ay-az 368.400 1.406 -ay-bb 277.600 1.485 -az-cw 395.700 1.086 -bb-bc 414.700 1.339 -bb-bp 414.700 1.339 -bc-bd 414.200 1.339 -bd-bf 378.600 1.398 -bd-da 390.100 1.089 -bf-bg 357.500 1.370 -bf-bo 378.600 1.398 -bg-bh 284.800 1.432 -bh-bj 232.500 1.538 -bh-db 375.900 1.097 -bh-dc 375.900 1.097 -bj-bk 232.500 1.538 -bj-dd 375.900 1.097 -bj-de 375.900 1.097 -bk-bl 222.600 1.511 -bk-df 386.500 1.091 -bk-dg 386.500 1.091 -bl-bm 222.600 1.511 -bl-bn 222.600 1.511 -bl-dq 482.900 1.030 -bm-dh 386.500 1.091 -bm-di 386.500 1.091 -bm-dj 386.500 1.091 -bn-dk 386.500 1.091 -bn-dl 386.500 1.091 -bn-dm 386.500 1.091 -bo-bp 414.200 1.339 -bo-dn 390.100 1.089 -bq-bs 652.600 1.218 -bq-bt 295.400 1.468 -bt-bu 416.100 1.373 -bt-do 400.100 1.084 -bu-dp 400.100 1.084 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bv 62.400 109.780 -ab-aa-bw 62.400 109.780 -ab-aa-bx 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-aj 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-by 48.700 119.880 -ad-aj-ai 68.800 120.020 -ad-aj-ci 48.700 119.880 -ae-ad-aj 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bz 48.700 119.880 -af-ae-by 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-cb 48.700 119.880 -ah-af-bz 48.700 119.880 -ah-ai-aj 68.800 120.020 -ah-ai-ak 67.100 120.790 -ai-ah-cb 48.700 119.880 -ai-aj-ci 48.700 119.880 -ai-ak-an 85.300 123.240 -ai-ak-bu 69.300 111.040 -aj-ai-ak 67.100 120.790 -ak-an-ao 88.100 117.190 -ak-bu-bt 70.300 114.190 -ak-bu-dp 47.600 121.070 -an-ak-bu 90.300 112.560 -an-ao-ap 84.100 115.280 -an-ao-bq 83.500 124.860 -ao-ap-aq 83.500 112.380 -ao-ap-cj 61.500 108.880 -ao-ap-ck 61.500 108.880 -ao-bq-bs 113.800 123.050 -ao-bq-bt 87.100 112.700 -ap-ao-bq 65.300 120.690 -ap-aq-av 65.600 120.770 -ap-aq-az 65.600 120.770 -aq-ap-cj 47.500 109.560 -aq-ap-ck 47.500 109.560 -aq-av-aw 68.800 120.020 -aq-av-cm 48.700 119.880 -aq-az-ay 68.400 120.690 -aq-az-cw 48.700 119.880 -av-aq-az 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-cn 48.700 119.880 -aw-av-cm 48.700 119.880 -aw-ax-ay 68.400 120.690 -aw-ax-ct 48.700 119.880 -ax-aw-cn 48.700 119.880 -ax-ay-az 68.900 118.380 -ax-ay-bb 66.100 121.110 -ay-ax-ct 48.500 119.860 -ay-az-cw 48.500 119.860 -ay-bb-bc 86.100 116.610 -ay-bb-bp 86.100 116.610 -az-ay-bb 66.100 121.110 -bb-bc-bd 70.100 118.050 -bb-bp-bo 70.100 118.050 -bc-bb-bp 110.000 125.790 -bc-bd-bf 86.800 122.940 -bc-bd-da 64.100 116.030 -bd-bf-bg 87.300 119.200 -bd-bf-bo 68.800 120.020 -bf-bd-da 48.600 120.340 -bf-bg-bh 66.100 117.960 -bf-bo-bp 86.800 122.940 -bf-bo-dn 48.600 120.340 -bg-bf-bo 87.300 119.200 -bg-bh-bj 85.300 107.970 -bg-bh-db 62.400 109.780 -bg-bh-dc 62.400 109.780 -bh-bj-bk 64.900 111.510 -bh-bj-dd 46.800 109.800 -bh-bj-de 46.800 109.800 -bj-bh-db 46.900 109.560 -bj-bh-dc 46.900 109.560 -bj-bk-bl 81.000 114.210 -bj-bk-df 46.700 110.560 -bj-bk-dg 46.700 110.560 -bk-bj-dd 46.800 109.800 -bk-bj-de 46.800 109.800 -bk-bl-bm 64.500 109.660 -bk-bl-bn 64.500 109.660 -bk-bl-dq 46.200 110.110 -bl-bk-df 60.100 108.010 -bl-bk-dg 60.100 108.010 -bl-bm-dh 60.100 108.010 -bl-bm-di 60.100 108.010 -bl-bm-dj 60.100 108.010 -bl-bn-dk 60.100 108.010 -bl-bn-dl 60.100 108.010 -bl-bn-dm 60.100 108.010 -bm-bl-bn 64.500 109.660 -bm-bl-dq 46.200 110.110 -bn-bl-dq 46.200 110.110 -bp-bo-dn 64.100 116.030 -bq-bt-bu 67.200 121.350 -bq-bt-do 47.400 116.640 -bs-bq-bt 86.700 123.930 -bt-bu-dp 49.000 121.760 -bu-bt-do 49.000 121.760 -bv-aa-bw 38.800 108.460 -bv-aa-bx 38.800 108.460 -bw-aa-bx 38.800 108.460 -cj-ap-ck 38.800 108.460 -db-bh-dc 38.800 108.460 -dd-bj-de 39.000 107.580 -df-bk-dg 38.800 109.750 -dh-bm-di 38.800 109.750 -dh-bm-dj 38.800 109.750 -di-bm-dj 38.800 109.750 -dk-bn-dl 38.800 109.750 -dk-bn-dm 38.800 109.750 -dl-bn-dm 38.800 109.750 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-aj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-aj-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-aj-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ad-ae-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-do 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-do 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bb-bc 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bb-bp 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bb-bc-bd 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-bb-bp-bo 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bb-bc 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bb-bp 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ay-ax-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bp-bo-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bp-bo-dn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bp-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bp 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bo-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-de 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bf-bd-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bt-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-do 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-ae-af-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-af-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-av-aw-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aw-ax-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bh-bj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bh-bj-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bh-bj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bh-bj-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bj-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bj-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bj-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bj-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-bk-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bk-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bm-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -di-bm-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dj-bm-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dk-bn-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dl-bn-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dm-bn-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bt-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-aj 1.100000 180.000 2.0 -ad-af-ae-by 1.100000 180.000 2.0 -ae-ah-af-bz 1.100000 180.000 2.0 -af-ai-ah-cb 1.100000 180.000 2.0 -ah-aj-ai-ak 1.100000 180.000 2.0 -ad-ai-aj-ci 1.100000 180.000 2.0 -ai-an-ak-bu 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -aq-aw-av-cm 1.100000 180.000 2.0 -av-ax-aw-cn 1.100000 180.000 2.0 -aw-ay-ax-ct 1.100000 180.000 2.0 -ax-az-ay-bb 1.100000 180.000 2.0 -aq-ay-az-cw 1.100000 180.000 2.0 -ay-bc-bb-bp 10.500000 180.000 2.0 -bc-bf-bd-da 1.100000 180.000 2.0 -bd-bg-bf-bo 1.100000 180.000 2.0 -bf-bp-bo-dn 1.100000 180.000 2.0 -ao-bs-bq-bt 1.100000 180.000 2.0 -bq-bu-bt-do 1.100000 180.000 2.0 -ak-bt-bu-dp 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.78522 0.16360 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.77130 0.07260 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.45280 2.54530 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.86059 0.09880 -bp 1.89931 0.09410 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.42350 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.05932 0.02080 -dg 1.05932 0.02080 -dh 1.05932 0.02080 -di 1.05932 0.02080 -dj 1.05932 0.02080 -dk 1.05932 0.02080 -dl 1.05932 0.02080 -dm 1.05932 0.02080 -dn 1.42350 0.01610 -do 1.47351 0.01610 -dp 1.47351 0.01610 -dq 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum.mol2 deleted file mode 100644 index b4a0097..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum.mol2 +++ /dev/null @@ -1,142 +0,0 @@ -@MOLECULE -LIG -65 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 15.825 31.372 51.389 aa 1 LIG 0.067539 - 2 O1 16.634 31.398 52.561 ab 1 LIG -0.360321 - 3 C2 17.160 30.211 53.033 ad 1 LIG 0.269424 - 4 C3 17.041 28.971 52.386 ae 1 LIG -0.204232 - 5 C4 17.589 27.824 52.955 af 1 LIG -0.133890 - 6 C5 18.251 27.896 54.180 ah 1 LIG -0.198859 - 7 C6 18.395 29.122 54.847 ai 1 LIG 0.104014 - 8 C7 17.848 30.270 54.246 aj 1 LIG -0.275132 - 9 C8 19.049 29.233 56.175 ak 1 LIG 0.218109 - 10 N1 19.429 30.367 56.672 an 1 LIG -0.402806 - 11 N2 19.969 30.482 57.956 ao 1 LIG 0.040819 - 12 C9 20.333 31.846 58.379 ap 1 LIG 0.028294 - 13 C10 21.721 32.272 57.909 aq 1 LIG 0.094228 - 14 C11 22.796 32.265 58.794 av 1 LIG -0.186447 - 15 C12 24.052 32.695 58.379 aw 1 LIG -0.134183 - 16 C13 24.247 33.098 57.060 ax 1 LIG -0.166716 - 17 C14 23.196 33.079 56.128 ay 1 LIG -0.027701 - 18 C15 21.924 32.694 56.593 az 1 LIG -0.224198 - 19 C16 23.433 33.380 54.677 bb 1 LIG 0.603779 - 20 N3 24.680 33.779 54.296 bc 1 LIG -0.553496 - 21 C17 24.903 33.913 52.962 bd 1 LIG 0.215265 - 22 C18 23.913 33.653 51.998 bf 1 LIG 0.084553 - 23 O2 24.059 33.762 50.631 bg 1 LIG -0.395837 - 24 C19 25.368 33.894 50.096 bh 1 LIG 0.224981 - 25 C20 25.291 34.184 48.590 bj 1 LIG -0.082776 - 26 C21 24.443 33.204 47.759 bk 1 LIG 0.223355 - 27 N4 25.047 31.780 47.807 bl 1 LIG 0.080287 - 28 C22 24.295 30.849 48.781 bm 1 LIG -0.253423 - 29 C23 25.164 31.133 46.410 bn 1 LIG -0.253423 - 30 C24 22.666 33.276 52.494 bo 1 LIG 0.215265 - 31 N5 22.407 33.135 53.816 bp 1 LIG -0.553496 - 32 C25 20.200 29.436 58.824 bq 1 LIG 0.560610 - 33 O3 20.647 29.526 59.970 bs 1 LIG -0.626610 - 34 C26 19.828 28.160 58.237 bt 1 LIG -0.195318 - 35 C27 19.282 28.058 57.003 bu 1 LIG -0.097575 - 36 H1 15.461 32.377 51.175 bv 1 LIG 0.056093 - 37 H2 14.954 30.729 51.520 bw 1 LIG 0.056093 - 38 H3 16.392 31.038 50.520 bx 1 LIG 0.056093 - 39 H4 16.524 28.877 51.444 by 1 LIG 0.163887 - 40 H5 17.500 26.873 52.450 bz 1 LIG 0.154344 - 41 H6 18.651 26.978 54.583 cb 1 LIG 0.161013 - 42 H7 17.923 31.231 54.733 ci 1 LIG 0.147335 - 43 H8 20.254 31.974 59.461 cj 1 LIG 0.084053 - 44 H9 19.600 32.548 57.977 ck 1 LIG 0.084053 - 45 H10 22.655 31.926 59.810 cm 1 LIG 0.155280 - 46 H11 24.882 32.707 59.070 cn 1 LIG 0.153387 - 47 H12 25.244 33.396 56.768 ct 1 LIG 0.162373 - 48 H13 21.082 32.675 55.916 cw 1 LIG 0.199041 - 49 H14 25.901 34.223 52.693 da 1 LIG 0.065482 - 50 H15 25.954 32.995 50.296 db 1 LIG 0.010366 - 51 H16 25.872 34.726 50.576 dc 1 LIG 0.010366 - 52 H17 26.302 34.234 48.183 dd 1 LIG 0.077782 - 53 H18 24.876 35.184 48.458 de 1 LIG 0.077782 - 54 H19 24.435 33.517 46.713 df 1 LIG 0.013534 - 55 H20 23.405 33.145 48.094 dg 1 LIG 0.013534 - 56 H21 24.322 31.296 49.775 dh 1 LIG 0.145144 - 57 H22 24.829 29.900 48.776 di 1 LIG 0.145144 - 58 H23 23.271 30.732 48.422 dj 1 LIG 0.145144 - 59 H24 25.778 31.792 45.794 dk 1 LIG 0.145144 - 60 H25 24.158 31.024 46.001 dl 1 LIG 0.145144 - 61 H26 25.651 30.165 46.535 dm 1 LIG 0.145144 - 62 H27 21.848 33.083 51.817 dn 1 LIG 0.065482 - 63 H28 19.987 27.268 58.825 do 1 LIG 0.134688 - 64 H29 19.020 27.067 56.666 dp 1 LIG 0.115687 - 65 H30 25.997 31.866 48.164 dq 1 LIG 0.207307 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 3 4 2 - 7 3 8 1 - 8 4 5 1 - 9 4 39 1 - 10 5 6 2 - 11 5 40 1 - 12 6 7 1 - 13 6 41 1 - 14 7 8 2 - 15 7 9 1 - 16 8 42 1 - 17 9 10 2 - 18 9 35 1 - 19 10 11 1 - 20 11 12 1 - 21 11 32 1 - 22 12 13 1 - 23 12 43 1 - 24 12 44 1 - 25 13 14 2 - 26 13 18 1 - 27 14 15 1 - 28 14 45 1 - 29 15 16 2 - 30 15 46 1 - 31 16 17 1 - 32 16 47 1 - 33 17 18 2 - 34 17 19 1 - 35 18 48 1 - 36 19 20 2 - 37 19 31 1 - 38 20 21 1 - 39 21 22 2 - 40 21 49 1 - 41 22 23 1 - 42 22 30 1 - 43 23 24 1 - 44 24 25 1 - 45 24 50 1 - 46 24 51 1 - 47 25 26 1 - 48 25 52 1 - 49 25 53 1 - 50 26 27 1 - 51 26 54 1 - 52 26 55 1 - 53 27 28 1 - 54 27 29 1 - 55 27 65 1 - 56 28 56 1 - 57 28 57 1 - 58 28 58 1 - 59 29 59 1 - 60 29 60 1 - 61 29 61 1 - 62 30 31 2 - 63 30 62 1 - 64 32 33 2 - 65 32 34 1 - 66 34 35 2 - 67 34 63 1 - 68 35 64 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum_gaff.frcmod deleted file mode 100644 index 9130b40..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum_gaff.frcmod +++ /dev/null @@ -1,507 +0,0 @@ -Force Field parameters of RTKBHBAMZLAVKQ-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 14.007 -bq 12.011 -bs 15.999 -bt 12.011 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bv 375.900 1.097 -aa-bw 375.900 1.097 -aa-bx 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-aj 378.600 1.398 -ae-af 378.600 1.398 -ae-by 395.700 1.086 -af-ah 378.600 1.398 -af-bz 395.700 1.086 -ah-ai 378.600 1.398 -ah-cb 395.700 1.086 -ai-aj 378.600 1.398 -ai-ak 308.200 1.456 -aj-ci 395.700 1.086 -ak-an 450.700 1.317 -ak-bu 340.200 1.428 -an-ao 295.900 1.360 -ao-ap 263.800 1.462 -ao-bq 356.200 1.379 -ap-aq 250.300 1.516 -ap-cj 375.900 1.097 -ap-ck 375.900 1.097 -aq-av 378.600 1.398 -aq-az 378.600 1.398 -av-aw 378.600 1.398 -av-cm 395.700 1.086 -aw-ax 378.600 1.398 -aw-cn 395.700 1.086 -ax-ay 368.400 1.406 -ax-ct 395.700 1.086 -ay-az 368.400 1.406 -ay-bb 277.600 1.485 -az-cw 395.700 1.086 -bb-bc 414.700 1.339 -bb-bp 414.700 1.339 -bc-bd 414.200 1.339 -bd-bf 378.600 1.398 -bd-da 390.100 1.089 -bf-bg 357.500 1.370 -bf-bo 378.600 1.398 -bg-bh 284.800 1.432 -bh-bj 232.500 1.538 -bh-db 375.900 1.097 -bh-dc 375.900 1.097 -bj-bk 232.500 1.538 -bj-dd 375.900 1.097 -bj-de 375.900 1.097 -bk-bl 222.600 1.511 -bk-df 386.500 1.091 -bk-dg 386.500 1.091 -bl-bm 222.600 1.511 -bl-bn 222.600 1.511 -bl-dq 482.900 1.030 -bm-dh 386.500 1.091 -bm-di 386.500 1.091 -bm-dj 386.500 1.091 -bn-dk 386.500 1.091 -bn-dl 386.500 1.091 -bn-dm 386.500 1.091 -bo-bp 414.200 1.339 -bo-dn 390.100 1.089 -bq-bs 652.600 1.218 -bq-bt 295.400 1.468 -bt-bu 416.100 1.373 -bt-do 400.100 1.084 -bu-dp 400.100 1.084 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bv 62.400 109.780 -ab-aa-bw 62.400 109.780 -ab-aa-bx 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-aj 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-by 48.700 119.880 -ad-aj-ai 68.800 120.020 -ad-aj-ci 48.700 119.880 -ae-ad-aj 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bz 48.700 119.880 -af-ae-by 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-cb 48.700 119.880 -ah-af-bz 48.700 119.880 -ah-ai-aj 68.800 120.020 -ah-ai-ak 67.100 120.790 -ai-ah-cb 48.700 119.880 -ai-aj-ci 48.700 119.880 -ai-ak-an 85.300 123.240 -ai-ak-bu 69.300 111.040 -aj-ai-ak 67.100 120.790 -ak-an-ao 88.100 117.190 -ak-bu-bt 70.300 114.190 -ak-bu-dp 47.600 121.070 -an-ak-bu 90.300 112.560 -an-ao-ap 84.100 115.280 -an-ao-bq 83.500 124.860 -ao-ap-aq 83.500 112.380 -ao-ap-cj 61.500 108.880 -ao-ap-ck 61.500 108.880 -ao-bq-bs 113.800 123.050 -ao-bq-bt 87.100 112.700 -ap-ao-bq 65.300 120.690 -ap-aq-av 65.600 120.770 -ap-aq-az 65.600 120.770 -aq-ap-cj 47.500 109.560 -aq-ap-ck 47.500 109.560 -aq-av-aw 68.800 120.020 -aq-av-cm 48.700 119.880 -aq-az-ay 68.400 120.690 -aq-az-cw 48.700 119.880 -av-aq-az 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-cn 48.700 119.880 -aw-av-cm 48.700 119.880 -aw-ax-ay 68.400 120.690 -aw-ax-ct 48.700 119.880 -ax-aw-cn 48.700 119.880 -ax-ay-az 68.900 118.380 -ax-ay-bb 66.100 121.110 -ay-ax-ct 48.500 119.860 -ay-az-cw 48.500 119.860 -ay-bb-bc 86.100 116.610 -ay-bb-bp 86.100 116.610 -az-ay-bb 66.100 121.110 -bb-bc-bd 70.100 118.050 -bb-bp-bo 70.100 118.050 -bc-bb-bp 110.000 125.790 -bc-bd-bf 86.800 122.940 -bc-bd-da 64.100 116.030 -bd-bf-bg 87.300 119.200 -bd-bf-bo 68.800 120.020 -bf-bd-da 48.600 120.340 -bf-bg-bh 66.100 117.960 -bf-bo-bp 86.800 122.940 -bf-bo-dn 48.600 120.340 -bg-bf-bo 87.300 119.200 -bg-bh-bj 85.300 107.970 -bg-bh-db 62.400 109.780 -bg-bh-dc 62.400 109.780 -bh-bj-bk 64.900 111.510 -bh-bj-dd 46.800 109.800 -bh-bj-de 46.800 109.800 -bj-bh-db 46.900 109.560 -bj-bh-dc 46.900 109.560 -bj-bk-bl 81.000 114.210 -bj-bk-df 46.700 110.560 -bj-bk-dg 46.700 110.560 -bk-bj-dd 46.800 109.800 -bk-bj-de 46.800 109.800 -bk-bl-bm 64.500 109.660 -bk-bl-bn 64.500 109.660 -bk-bl-dq 46.200 110.110 -bl-bk-df 60.100 108.010 -bl-bk-dg 60.100 108.010 -bl-bm-dh 60.100 108.010 -bl-bm-di 60.100 108.010 -bl-bm-dj 60.100 108.010 -bl-bn-dk 60.100 108.010 -bl-bn-dl 60.100 108.010 -bl-bn-dm 60.100 108.010 -bm-bl-bn 64.500 109.660 -bm-bl-dq 46.200 110.110 -bn-bl-dq 46.200 110.110 -bp-bo-dn 64.100 116.030 -bq-bt-bu 67.200 121.350 -bq-bt-do 47.400 116.640 -bs-bq-bt 86.700 123.930 -bt-bu-dp 49.000 121.760 -bu-bt-do 49.000 121.760 -bv-aa-bw 38.800 108.460 -bv-aa-bx 38.800 108.460 -bw-aa-bx 38.800 108.460 -cj-ap-ck 38.800 108.460 -db-bh-dc 38.800 108.460 -dd-bj-de 39.000 107.580 -df-bk-dg 38.800 109.750 -dh-bm-di 38.800 109.750 -dh-bm-dj 38.800 109.750 -di-bm-dj 38.800 109.750 -dk-bn-dl 38.800 109.750 -dk-bn-dm 38.800 109.750 -dl-bn-dm 38.800 109.750 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-aj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-aj-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-aj-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ad-ae-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-aj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-do 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-do 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-az-ay-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bb-bc 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bb-bp 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bb-bc-bd 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ay-bb-bp-bo 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bb-bc 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bb-bp 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ay-ax-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bp-bo-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bp-bo-dn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bp-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bp 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bo-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-de 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dk 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dl 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-dm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bl-bm-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bf-bd-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bt-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-do 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-ae-af-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-af-ah-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-av-aw-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aw-ax-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bh-bj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bh-bj-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bh-bj-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bh-bj-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bj-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bj-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bj-bk-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bj-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-bk-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bk-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bm-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -di-bm-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dj-bm-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dk-bn-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dl-bn-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dm-bn-bl-dq 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bt-bu-dp 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-aj 1.100000 180.000 2.0 -ad-af-ae-by 1.100000 180.000 2.0 -ae-ah-af-bz 1.100000 180.000 2.0 -af-ai-ah-cb 1.100000 180.000 2.0 -ah-aj-ai-ak 1.100000 180.000 2.0 -ad-ai-aj-ci 1.100000 180.000 2.0 -ai-an-ak-bu 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ap-av-aq-az 1.100000 180.000 2.0 -aq-aw-av-cm 1.100000 180.000 2.0 -av-ax-aw-cn 1.100000 180.000 2.0 -aw-ay-ax-ct 1.100000 180.000 2.0 -ax-az-ay-bb 1.100000 180.000 2.0 -aq-ay-az-cw 1.100000 180.000 2.0 -ay-bc-bb-bp 10.500000 180.000 2.0 -bc-bf-bd-da 1.100000 180.000 2.0 -bd-bg-bf-bo 1.100000 180.000 2.0 -bf-bp-bo-dn 1.100000 180.000 2.0 -ao-bs-bq-bt 1.100000 180.000 2.0 -bq-bu-bt-do 1.100000 180.000 2.0 -ak-bt-bu-dp 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.78522 0.16360 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.77130 0.07260 -bh 1.90689 0.10780 -bj 1.90689 0.10780 -bk 1.90689 0.10780 -bl 1.45280 2.54530 -bm 1.90689 0.10780 -bn 1.90689 0.10780 -bo 1.86059 0.09880 -bp 1.89931 0.09410 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.42350 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.45931 0.02080 -de 1.45931 0.02080 -df 1.05932 0.02080 -dg 1.05932 0.02080 -dh 1.05932 0.02080 -di 1.05932 0.02080 -dj 1.05932 0.02080 -dk 1.05932 0.02080 -dl 1.05932 0.02080 -dm 1.05932 0.02080 -dn 1.42350 0.01610 -do 1.47351 0.01610 -dp 1.47351 0.01610 -dq 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum_stxat.mol2 deleted file mode 100644 index 7a05bdb..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum_stxat.mol2 +++ /dev/null @@ -1,142 +0,0 @@ -@MOLECULE -LIG -65 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 15.825 31.372 51.389 c3 1 LIG 0.067539 - 2 O1 16.634 31.398 52.561 os 1 LIG -0.360321 - 3 C2 17.160 30.211 53.033 ca 1 LIG 0.269424 - 4 C3 17.041 28.971 52.386 ca 1 LIG -0.204232 - 5 C4 17.589 27.824 52.955 ca 1 LIG -0.133890 - 6 C5 18.251 27.896 54.180 ca 1 LIG -0.198859 - 7 C6 18.395 29.122 54.847 ca 1 LIG 0.104014 - 8 C7 17.848 30.270 54.246 ca 1 LIG -0.275132 - 9 C8 19.049 29.233 56.175 cc 1 LIG 0.218109 - 10 N1 19.429 30.367 56.672 nd 1 LIG -0.402806 - 11 N2 19.969 30.482 57.956 n 1 LIG 0.040819 - 12 C9 20.333 31.846 58.379 c3 1 LIG 0.028294 - 13 C10 21.721 32.272 57.909 ca 1 LIG 0.094228 - 14 C11 22.796 32.265 58.794 ca 1 LIG -0.186447 - 15 C12 24.052 32.695 58.379 ca 1 LIG -0.134183 - 16 C13 24.247 33.098 57.060 ca 1 LIG -0.166716 - 17 C14 23.196 33.079 56.128 cp 1 LIG -0.027701 - 18 C15 21.924 32.694 56.593 ca 1 LIG -0.224198 - 19 C16 23.433 33.380 54.677 cp 1 LIG 0.603779 - 20 N3 24.680 33.779 54.296 nb 1 LIG -0.553496 - 21 C17 24.903 33.913 52.962 ca 1 LIG 0.215265 - 22 C18 23.913 33.653 51.998 ca 1 LIG 0.084553 - 23 O2 24.059 33.762 50.631 os 1 LIG -0.395837 - 24 C19 25.368 33.894 50.096 c3 1 LIG 0.224981 - 25 C20 25.291 34.184 48.590 c3 1 LIG -0.082776 - 26 C21 24.443 33.204 47.759 c3 1 LIG 0.223355 - 27 N4 25.047 31.780 47.807 nx 1 LIG 0.080287 - 28 C22 24.295 30.849 48.781 c3 1 LIG -0.253423 - 29 C23 25.164 31.133 46.410 c3 1 LIG -0.253423 - 30 C24 22.666 33.276 52.494 ca 1 LIG 0.215265 - 31 N5 22.407 33.135 53.816 nb 1 LIG -0.553496 - 32 C25 20.200 29.436 58.824 c 1 LIG 0.560610 - 33 O3 20.647 29.526 59.970 o 1 LIG -0.626610 - 34 C26 19.828 28.160 58.237 cd 1 LIG -0.195318 - 35 C27 19.282 28.058 57.003 cc 1 LIG -0.097575 - 36 H1 15.461 32.377 51.175 h1 1 LIG 0.056093 - 37 H2 14.954 30.729 51.520 h1 1 LIG 0.056093 - 38 H3 16.392 31.038 50.520 h1 1 LIG 0.056093 - 39 H4 16.524 28.877 51.444 ha 1 LIG 0.163887 - 40 H5 17.500 26.873 52.450 ha 1 LIG 0.154344 - 41 H6 18.651 26.978 54.583 ha 1 LIG 0.161013 - 42 H7 17.923 31.231 54.733 ha 1 LIG 0.147335 - 43 H8 20.254 31.974 59.461 h1 1 LIG 0.084053 - 44 H9 19.600 32.548 57.977 h1 1 LIG 0.084053 - 45 H10 22.655 31.926 59.810 ha 1 LIG 0.155280 - 46 H11 24.882 32.707 59.070 ha 1 LIG 0.153387 - 47 H12 25.244 33.396 56.768 ha 1 LIG 0.162373 - 48 H13 21.082 32.675 55.916 ha 1 LIG 0.199041 - 49 H14 25.901 34.223 52.693 h4 1 LIG 0.065482 - 50 H15 25.954 32.995 50.296 h1 1 LIG 0.010366 - 51 H16 25.872 34.726 50.576 h1 1 LIG 0.010366 - 52 H17 26.302 34.234 48.183 hc 1 LIG 0.077782 - 53 H18 24.876 35.184 48.458 hc 1 LIG 0.077782 - 54 H19 24.435 33.517 46.713 hx 1 LIG 0.013534 - 55 H20 23.405 33.145 48.094 hx 1 LIG 0.013534 - 56 H21 24.322 31.296 49.775 hx 1 LIG 0.145144 - 57 H22 24.829 29.900 48.776 hx 1 LIG 0.145144 - 58 H23 23.271 30.732 48.422 hx 1 LIG 0.145144 - 59 H24 25.778 31.792 45.794 hx 1 LIG 0.145144 - 60 H25 24.158 31.024 46.001 hx 1 LIG 0.145144 - 61 H26 25.651 30.165 46.535 hx 1 LIG 0.145144 - 62 H27 21.848 33.083 51.817 h4 1 LIG 0.065482 - 63 H28 19.987 27.268 58.825 ha 1 LIG 0.134688 - 64 H29 19.020 27.067 56.666 ha 1 LIG 0.115687 - 65 H30 25.997 31.866 48.164 hn 1 LIG 0.207307 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 3 4 2 - 7 3 8 1 - 8 4 5 1 - 9 4 39 1 - 10 5 6 2 - 11 5 40 1 - 12 6 7 1 - 13 6 41 1 - 14 7 8 2 - 15 7 9 1 - 16 8 42 1 - 17 9 10 2 - 18 9 35 1 - 19 10 11 1 - 20 11 12 1 - 21 11 32 1 - 22 12 13 1 - 23 12 43 1 - 24 12 44 1 - 25 13 14 2 - 26 13 18 1 - 27 14 15 1 - 28 14 45 1 - 29 15 16 2 - 30 15 46 1 - 31 16 17 1 - 32 16 47 1 - 33 17 18 2 - 34 17 19 1 - 35 18 48 1 - 36 19 20 2 - 37 19 31 1 - 38 20 21 1 - 39 21 22 2 - 40 21 49 1 - 41 22 23 1 - 42 22 30 1 - 43 23 24 1 - 44 24 25 1 - 45 24 50 1 - 46 24 51 1 - 47 25 26 1 - 48 25 52 1 - 49 25 53 1 - 50 26 27 1 - 51 26 54 1 - 52 26 55 1 - 53 27 28 1 - 54 27 29 1 - 55 27 65 1 - 56 28 56 1 - 57 28 57 1 - 58 28 58 1 - 59 29 59 1 - 60 29 60 1 - 61 29 61 1 - 62 30 31 2 - 63 30 62 1 - 64 32 33 2 - 65 32 34 1 - 66 34 35 2 - 67 34 63 1 - 68 35 64 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum_sybyl.mol2 deleted file mode 100644 index d5117f1..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402759-5.7/vacuum_sybyl.mol2 +++ /dev/null @@ -1,142 +0,0 @@ -@MOLECULE -LIG -65 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 15.825 31.372 51.389 C.aa 1 LIG 0.067539 - 2 O1 16.634 31.398 52.561 O.ab 1 LIG -0.360321 - 3 C2 17.160 30.211 53.033 C.ad 1 LIG 0.269424 - 4 C3 17.041 28.971 52.386 C.ae 1 LIG -0.204232 - 5 C4 17.589 27.824 52.955 C.af 1 LIG -0.133890 - 6 C5 18.251 27.896 54.180 C.ah 1 LIG -0.198859 - 7 C6 18.395 29.122 54.847 C.ai 1 LIG 0.104014 - 8 C7 17.848 30.270 54.246 C.aj 1 LIG -0.275132 - 9 C8 19.049 29.233 56.175 C.ak 1 LIG 0.218109 - 10 N1 19.429 30.367 56.672 N.an 1 LIG -0.402806 - 11 N2 19.969 30.482 57.956 N.ao 1 LIG 0.040819 - 12 C9 20.333 31.846 58.379 C.ap 1 LIG 0.028294 - 13 C10 21.721 32.272 57.909 C.aq 1 LIG 0.094228 - 14 C11 22.796 32.265 58.794 C.av 1 LIG -0.186447 - 15 C12 24.052 32.695 58.379 C.aw 1 LIG -0.134183 - 16 C13 24.247 33.098 57.060 C.ax 1 LIG -0.166716 - 17 C14 23.196 33.079 56.128 C.ay 1 LIG -0.027701 - 18 C15 21.924 32.694 56.593 C.az 1 LIG -0.224198 - 19 C16 23.433 33.380 54.677 C.bb 1 LIG 0.603779 - 20 N3 24.680 33.779 54.296 N.bc 1 LIG -0.553496 - 21 C17 24.903 33.913 52.962 C.bd 1 LIG 0.215265 - 22 C18 23.913 33.653 51.998 C.bf 1 LIG 0.084553 - 23 O2 24.059 33.762 50.631 O.bg 1 LIG -0.395837 - 24 C19 25.368 33.894 50.096 C.bh 1 LIG 0.224981 - 25 C20 25.291 34.184 48.590 C.bj 1 LIG -0.082776 - 26 C21 24.443 33.204 47.759 C.bk 1 LIG 0.223355 - 27 N4 25.047 31.780 47.807 N.bl 1 LIG 0.080287 - 28 C22 24.295 30.849 48.781 C.bm 1 LIG -0.253423 - 29 C23 25.164 31.133 46.410 C.bn 1 LIG -0.253423 - 30 C24 22.666 33.276 52.494 C.bo 1 LIG 0.215265 - 31 N5 22.407 33.135 53.816 N.bp 1 LIG -0.553496 - 32 C25 20.200 29.436 58.824 C.bq 1 LIG 0.560610 - 33 O3 20.647 29.526 59.970 O.bs 1 LIG -0.626610 - 34 C26 19.828 28.160 58.237 C.bt 1 LIG -0.195318 - 35 C27 19.282 28.058 57.003 C.bu 1 LIG -0.097575 - 36 H1 15.461 32.377 51.175 H.bv 1 LIG 0.056093 - 37 H2 14.954 30.729 51.520 H.bw 1 LIG 0.056093 - 38 H3 16.392 31.038 50.520 H.bx 1 LIG 0.056093 - 39 H4 16.524 28.877 51.444 H.by 1 LIG 0.163887 - 40 H5 17.500 26.873 52.450 H.bz 1 LIG 0.154344 - 41 H6 18.651 26.978 54.583 H.cb 1 LIG 0.161013 - 42 H7 17.923 31.231 54.733 H.ci 1 LIG 0.147335 - 43 H8 20.254 31.974 59.461 H.cj 1 LIG 0.084053 - 44 H9 19.600 32.548 57.977 H.ck 1 LIG 0.084053 - 45 H10 22.655 31.926 59.810 H.cm 1 LIG 0.155280 - 46 H11 24.882 32.707 59.070 H.cn 1 LIG 0.153387 - 47 H12 25.244 33.396 56.768 H.ct 1 LIG 0.162373 - 48 H13 21.082 32.675 55.916 H.cw 1 LIG 0.199041 - 49 H14 25.901 34.223 52.693 H.da 1 LIG 0.065482 - 50 H15 25.954 32.995 50.296 H.db 1 LIG 0.010366 - 51 H16 25.872 34.726 50.576 H.dc 1 LIG 0.010366 - 52 H17 26.302 34.234 48.183 H.dd 1 LIG 0.077782 - 53 H18 24.876 35.184 48.458 H.de 1 LIG 0.077782 - 54 H19 24.435 33.517 46.713 H.df 1 LIG 0.013534 - 55 H20 23.405 33.145 48.094 H.dg 1 LIG 0.013534 - 56 H21 24.322 31.296 49.775 H.dh 1 LIG 0.145144 - 57 H22 24.829 29.900 48.776 H.di 1 LIG 0.145144 - 58 H23 23.271 30.732 48.422 H.dj 1 LIG 0.145144 - 59 H24 25.778 31.792 45.794 H.dk 1 LIG 0.145144 - 60 H25 24.158 31.024 46.001 H.dl 1 LIG 0.145144 - 61 H26 25.651 30.165 46.535 H.dm 1 LIG 0.145144 - 62 H27 21.848 33.083 51.817 H.dn 1 LIG 0.065482 - 63 H28 19.987 27.268 58.825 H.do 1 LIG 0.134688 - 64 H29 19.020 27.067 56.666 H.dp 1 LIG 0.115687 - 65 H30 25.997 31.866 48.164 H.dq 1 LIG 0.207307 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 3 4 2 - 7 3 8 1 - 8 4 5 1 - 9 4 39 1 - 10 5 6 2 - 11 5 40 1 - 12 6 7 1 - 13 6 41 1 - 14 7 8 2 - 15 7 9 1 - 16 8 42 1 - 17 9 10 2 - 18 9 35 1 - 19 10 11 1 - 20 11 12 1 - 21 11 32 1 - 22 12 13 1 - 23 12 43 1 - 24 12 44 1 - 25 13 14 2 - 26 13 18 1 - 27 14 15 1 - 28 14 45 1 - 29 15 16 2 - 30 15 46 1 - 31 16 17 1 - 32 16 47 1 - 33 17 18 2 - 34 17 19 1 - 35 18 48 1 - 36 19 20 2 - 37 19 31 1 - 38 20 21 1 - 39 21 22 2 - 40 21 49 1 - 41 22 23 1 - 42 22 30 1 - 43 23 24 1 - 44 24 25 1 - 45 24 50 1 - 46 24 51 1 - 47 25 26 1 - 48 25 52 1 - 49 25 53 1 - 50 26 27 1 - 51 26 54 1 - 52 26 55 1 - 53 27 28 1 - 54 27 29 1 - 55 27 65 1 - 56 28 56 1 - 57 28 57 1 - 58 28 58 1 - 59 29 59 1 - 60 29 60 1 - 61 29 61 1 - 62 30 31 2 - 63 30 62 1 - 64 32 33 2 - 65 32 34 1 - 66 34 35 2 - 67 34 63 1 - 68 35 64 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L2.frcmod deleted file mode 100644 index 0bf9bdc..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L2.frcmod +++ /dev/null @@ -1,489 +0,0 @@ -Force Field parameters of PPCTYYSLBWDGHQ-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -aa-bx 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dn 482.900 1.030 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ad-cb 386.500 1.091 -ae-af 232.500 1.538 -ae-ci 386.500 1.091 -ae-cj 386.500 1.091 -af-ah 232.500 1.538 -af-ck 375.900 1.097 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 378.600 1.398 -bn-dj 395.700 1.086 -bo-bp 378.600 1.398 -bo-dk 395.700 1.086 -bp-bq 378.600 1.398 -bp-bs 334.100 1.433 -bq-dl 395.700 1.086 -bs-bt 879.300 1.157 -bu-dm 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dn 46.200 110.110 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-aa-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ad-cb 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-ci 60.100 108.010 -ab-ae-cj 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dn 46.200 110.110 -ae-ab-dn 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ck 46.800 109.800 -ae-af-cm 46.800 109.800 -af-ae-ci 46.700 110.560 -af-ae-cj 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -ah-af-ck 46.800 109.800 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bu 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-da 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-db 48.500 119.860 -av-bu-az 68.400 120.690 -av-bu-dm 48.500 119.860 -aw-av-bu 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-dc 48.700 119.880 -ax-aw-db 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dd 48.700 119.880 -ay-ax-dc 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bu 68.800 120.020 -az-ay-dd 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-de 47.500 109.560 -az-bb-df 47.500 109.560 -az-bu-dm 48.700 119.880 -bb-az-bu 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-de 61.500 108.880 -bc-bb-df 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-dg 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bq 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dh 49.000 121.760 -bh-bg-dg 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dh 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-di 48.700 119.880 -bl-bq-bp 68.800 120.020 -bl-bq-dl 48.700 119.880 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dj 48.700 119.880 -bn-bm-di 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dk 48.700 119.880 -bo-bn-dj 48.700 119.880 -bo-bp-bq 68.800 120.020 -bo-bp-bs 67.800 120.270 -bp-bo-dk 48.700 119.880 -bp-bq-dl 48.700 119.880 -bp-bs-bt 74.300 179.490 -bq-bp-bs 67.800 120.270 -bv-aa-bw 38.800 109.750 -bv-aa-bx 38.800 109.750 -bw-aa-bx 38.800 109.750 -by-ad-bz 38.800 109.750 -by-ad-cb 38.800 109.750 -bz-ad-cb 38.800 109.750 -ci-ae-cj 38.800 109.750 -ck-af-cm 39.000 107.580 -cn-ah-ct 38.800 108.460 -de-bb-df 38.800 108.460 - -DIHE -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 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1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-dj 1.100000 180.000 2.0 -bn-bp-bo-dk 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bq-dl 1.100000 180.000 2.0 -av-az-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.95252 0.15960 -bt 1.83719 0.10980 -bu 1.86059 0.09880 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.05932 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L2.mol2 deleted file mode 100644 index cbf07f8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/L2.mol2 +++ /dev/null @@ -1,136 +0,0 @@ -@MOLECULE -L2 -62 65 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.514 29.695 47.959 aa 1 L2 -0.332433 - 2 N1 25.048 30.991 47.312 ab 1 L2 -0.092533 - 3 C2 25.035 30.872 45.771 ad 1 L2 -0.332433 - 4 C3 24.281 32.246 47.792 ae 1 L2 0.024298 - 5 C4 24.689 32.625 49.227 af 1 L2 -0.077741 - 6 C5 24.070 33.961 49.666 ah 1 L2 0.220488 - 7 O1 24.699 34.378 50.870 ai 1 L2 -0.416234 - 8 C6 24.268 33.926 52.099 aj 1 L2 0.078956 - 9 C7 25.096 34.182 53.192 ak 1 L2 0.213430 - 10 N2 24.750 33.888 54.468 an 1 L2 -0.555453 - 11 C8 23.528 33.315 54.660 ao 1 L2 0.605095 - 12 N3 22.656 33.007 53.656 ap 1 L2 -0.555453 - 13 C9 23.038 33.316 52.387 aq 1 L2 0.213430 - 14 C10 23.144 32.950 56.066 av 1 L2 -0.025152 - 15 C11 24.101 32.952 57.094 aw 1 L2 -0.165257 - 16 C12 23.781 32.546 58.386 ax 1 L2 -0.132112 - 17 C13 22.487 32.132 58.683 ay 1 L2 -0.186110 - 18 C14 21.503 32.139 57.694 az 1 L2 0.097765 - 19 C15 20.076 31.726 58.042 bb 1 L2 0.027336 - 20 N4 19.779 30.326 57.697 bc 1 L2 0.041248 - 21 N5 19.322 30.106 56.397 bd 1 L2 -0.401844 - 22 C16 19.058 28.923 55.940 bf 1 L2 0.214121 - 23 C17 19.264 27.819 56.863 bg 1 L2 -0.097404 - 24 C18 19.725 28.023 58.120 bh 1 L2 -0.191880 - 25 C19 20.027 29.347 58.640 bj 1 L2 0.559838 - 26 O2 20.453 29.526 59.783 bk 1 L2 -0.621772 - 27 C20 18.586 28.695 54.554 bl 1 L2 0.109171 - 28 C21 18.837 29.671 53.572 bm 1 L2 -0.182024 - 29 C22 18.413 29.491 52.257 bn 1 L2 -0.130244 - 30 C23 17.733 28.332 51.895 bo 1 L2 -0.174489 - 31 C24 17.479 27.345 52.851 bp 1 L2 0.195673 - 32 C25 17.905 27.525 54.172 bq 1 L2 -0.232709 - 33 C26 16.789 26.124 52.458 bs 1 L2 0.205862 - 34 N6 16.247 25.152 52.143 bt 1 L2 -0.385145 - 35 C27 21.835 32.551 56.397 bu 1 L2 -0.220806 - 36 H1 25.098 28.854 47.579 bv 1 L2 0.176125 - 37 H2 23.460 29.588 47.700 bw 1 L2 0.176125 - 38 H3 24.646 29.807 49.032 bx 1 L2 0.176125 - 39 H4 25.621 29.993 45.498 by 1 L2 0.176125 - 40 H5 25.492 31.776 45.365 bz 1 L2 0.176125 - 41 H6 23.998 30.773 45.445 cb 1 L2 0.176125 - 42 H7 23.214 32.044 47.675 ci 1 L2 0.115620 - 43 H8 24.564 33.045 47.105 cj 1 L2 0.115620 - 44 H9 25.777 32.718 49.282 ck 1 L2 0.070672 - 45 H10 24.410 31.854 49.945 cm 1 L2 0.070672 - 46 H11 22.977 33.926 49.709 cn 1 L2 0.021900 - 47 H12 24.318 34.724 48.925 ct 1 L2 0.021900 - 48 H13 26.043 34.682 53.047 cw 1 L2 0.067657 - 49 H14 22.299 33.119 51.622 da 1 L2 0.067657 - 50 H15 25.120 33.249 56.894 db 1 L2 0.167840 - 51 H16 24.543 32.545 59.152 dc 1 L2 0.156323 - 52 H17 22.248 31.803 59.684 dd 1 L2 0.163424 - 53 H18 19.380 32.370 57.502 de 1 L2 0.090295 - 54 H19 19.873 31.941 59.095 df 1 L2 0.090295 - 55 H20 19.082 26.795 56.570 dg 1 L2 0.120753 - 56 H21 19.886 27.180 58.773 dh 1 L2 0.140753 - 57 H22 19.371 30.578 53.819 di 1 L2 0.167101 - 58 H23 18.616 30.252 51.517 dj 1 L2 0.156414 - 59 H24 17.417 28.206 50.869 dk 1 L2 0.157531 - 60 H25 17.698 26.747 54.894 dl 1 L2 0.152254 - 61 H26 21.068 32.537 55.634 dm 1 L2 0.171950 - 62 H27 26.012 31.109 47.616 dn 1 L2 0.359136 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 2 4 1 - 7 2 62 1 - 8 3 39 1 - 9 3 40 1 - 10 3 41 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 6 1 - 15 5 44 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 2 - 58 29 58 1 - 59 30 31 1 - 60 30 59 1 - 61 31 32 2 - 62 31 33 1 - 63 32 60 1 - 64 33 34 3 - 65 35 61 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/leaprc_header deleted file mode 100644 index 53566b3..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/leaprc_header +++ /dev/null @@ -1,65 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "O" "sp3" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "N" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp3" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "O" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp" } - { "bt" "N" "sp" } - { "bu" "C" "sp2" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/ligand.ac deleted file mode 100644 index 579408d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/ligand.ac +++ /dev/null @@ -1,129 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H27 C27 N6 O2 -ATOM 1 C1 MOL 1 24.514 29.695 47.959 0.000000 c3 -ATOM 2 N1 MOL 1 25.048 30.991 47.312 0.000000 nx -ATOM 3 C2 MOL 1 25.035 30.872 45.771 0.000000 c3 -ATOM 4 C3 MOL 1 24.281 32.246 47.792 0.000000 c3 -ATOM 5 C4 MOL 1 24.689 32.625 49.227 0.000000 c3 -ATOM 6 C5 MOL 1 24.070 33.961 49.666 0.000000 c3 -ATOM 7 O1 MOL 1 24.699 34.378 50.870 0.000000 os -ATOM 8 C6 MOL 1 24.268 33.926 52.099 0.000000 ca -ATOM 9 C7 MOL 1 25.096 34.182 53.192 0.000000 ca -ATOM 10 N2 MOL 1 24.750 33.888 54.468 0.000000 nb -ATOM 11 C8 MOL 1 23.528 33.315 54.660 0.000000 cp -ATOM 12 N3 MOL 1 22.656 33.007 53.656 0.000000 nb -ATOM 13 C9 MOL 1 23.038 33.316 52.387 0.000000 ca -ATOM 14 C10 MOL 1 23.144 32.950 56.066 0.000000 cp -ATOM 15 C11 MOL 1 24.101 32.952 57.094 0.000000 ca -ATOM 16 C12 MOL 1 23.781 32.546 58.386 0.000000 ca -ATOM 17 C13 MOL 1 22.487 32.132 58.683 0.000000 ca -ATOM 18 C14 MOL 1 21.503 32.139 57.694 0.000000 ca -ATOM 19 C15 MOL 1 20.076 31.726 58.042 0.000000 c3 -ATOM 20 N4 MOL 1 19.779 30.326 57.697 0.000000 n -ATOM 21 N5 MOL 1 19.322 30.106 56.397 0.000000 nc -ATOM 22 C16 MOL 1 19.058 28.923 55.940 0.000000 cd -ATOM 23 C17 MOL 1 19.264 27.819 56.863 0.000000 cd -ATOM 24 C18 MOL 1 19.725 28.023 58.120 0.000000 cc -ATOM 25 C19 MOL 1 20.027 29.347 58.640 0.000000 c -ATOM 26 O2 MOL 1 20.453 29.526 59.783 0.000000 o -ATOM 27 C20 MOL 1 18.586 28.695 54.554 0.000000 ca -ATOM 28 C21 MOL 1 18.837 29.671 53.572 0.000000 ca -ATOM 29 C22 MOL 1 18.413 29.491 52.257 0.000000 ca -ATOM 30 C23 MOL 1 17.733 28.332 51.895 0.000000 ca -ATOM 31 C24 MOL 1 17.479 27.345 52.851 0.000000 ca -ATOM 32 C25 MOL 1 17.905 27.525 54.172 0.000000 ca -ATOM 33 C26 MOL 1 16.789 26.124 52.458 0.000000 cg -ATOM 34 N6 MOL 1 16.247 25.152 52.143 0.000000 n1 -ATOM 35 C27 MOL 1 21.835 32.551 56.397 0.000000 ca -ATOM 36 H1 MOL 1 25.098 28.854 47.579 0.000000 hx -ATOM 37 H2 MOL 1 23.460 29.588 47.700 0.000000 hx -ATOM 38 H3 MOL 1 24.646 29.807 49.032 0.000000 hx -ATOM 39 H4 MOL 1 25.621 29.993 45.498 0.000000 hx -ATOM 40 H5 MOL 1 25.492 31.776 45.365 0.000000 hx -ATOM 41 H6 MOL 1 23.998 30.773 45.445 0.000000 hx -ATOM 42 H7 MOL 1 23.214 32.044 47.675 0.000000 hx -ATOM 43 H8 MOL 1 24.564 33.045 47.105 0.000000 hx -ATOM 44 H9 MOL 1 25.777 32.718 49.282 0.000000 hc -ATOM 45 H10 MOL 1 24.410 31.854 49.945 0.000000 hc -ATOM 46 H11 MOL 1 22.977 33.926 49.709 0.000000 h1 -ATOM 47 H12 MOL 1 24.318 34.724 48.925 0.000000 h1 -ATOM 48 H13 MOL 1 26.043 34.682 53.047 0.000000 h4 -ATOM 49 H14 MOL 1 22.299 33.119 51.622 0.000000 h4 -ATOM 50 H15 MOL 1 25.120 33.249 56.894 0.000000 ha -ATOM 51 H16 MOL 1 24.543 32.545 59.152 0.000000 ha -ATOM 52 H17 MOL 1 22.248 31.803 59.684 0.000000 ha -ATOM 53 H18 MOL 1 19.380 32.370 57.502 0.000000 h1 -ATOM 54 H19 MOL 1 19.873 31.941 59.095 0.000000 h1 -ATOM 55 H20 MOL 1 19.082 26.795 56.570 0.000000 ha -ATOM 56 H21 MOL 1 19.886 27.180 58.773 0.000000 ha -ATOM 57 H22 MOL 1 19.371 30.578 53.819 0.000000 ha -ATOM 58 H23 MOL 1 18.616 30.252 51.517 0.000000 ha -ATOM 59 H24 MOL 1 17.417 28.206 50.869 0.000000 ha -ATOM 60 H25 MOL 1 17.698 26.747 54.894 0.000000 ha -ATOM 61 H26 MOL 1 21.068 32.537 55.634 0.000000 ha -ATOM 62 H27 MOL 1 26.012 31.109 47.616 0.000000 hn -BOND 1 1 2 1 C1 N1 -BOND 2 1 36 1 C1 H1 -BOND 3 1 37 1 C1 H2 -BOND 4 1 38 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 4 1 N1 C3 -BOND 7 2 62 1 N1 H27 -BOND 8 3 39 1 C2 H4 -BOND 9 3 40 1 C2 H5 -BOND 10 3 41 1 C2 H6 -BOND 11 4 5 1 C3 C4 -BOND 12 4 42 1 C3 H7 -BOND 13 4 43 1 C3 H8 -BOND 14 5 6 1 C4 C5 -BOND 15 5 44 1 C4 H9 -BOND 16 5 45 1 C4 H10 -BOND 17 6 7 1 C5 O1 -BOND 18 6 46 1 C5 H11 -BOND 19 6 47 1 C5 H12 -BOND 20 7 8 1 O1 C6 -BOND 21 8 9 7 C6 C7 -BOND 22 8 13 8 C6 C9 -BOND 23 9 10 8 C7 N2 -BOND 24 9 48 1 C7 H13 -BOND 25 10 11 7 N2 C8 -BOND 26 11 12 8 C8 N3 -BOND 27 11 14 1 C8 C10 -BOND 28 12 13 7 N3 C9 -BOND 29 13 49 1 C9 H14 -BOND 30 14 15 7 C10 C11 -BOND 31 14 35 8 C10 C27 -BOND 32 15 16 8 C11 C12 -BOND 33 15 50 1 C11 H15 -BOND 34 16 17 7 C12 C13 -BOND 35 16 51 1 C12 H16 -BOND 36 17 18 8 C13 C14 -BOND 37 17 52 1 C13 H17 -BOND 38 18 19 1 C14 C15 -BOND 39 18 35 7 C14 C27 -BOND 40 19 20 1 C15 N4 -BOND 41 19 53 1 C15 H18 -BOND 42 19 54 1 C15 H19 -BOND 43 20 21 1 N4 N5 -BOND 44 20 25 1 N4 C19 -BOND 45 21 22 2 N5 C16 -BOND 46 22 23 1 C16 C17 -BOND 47 22 27 1 C16 C20 -BOND 48 23 24 2 C17 C18 -BOND 49 23 55 1 C17 H20 -BOND 50 24 25 1 C18 C19 -BOND 51 24 56 1 C18 H21 -BOND 52 25 26 2 C19 O2 -BOND 53 27 28 7 C20 C21 -BOND 54 27 32 8 C20 C25 -BOND 55 28 29 8 C21 C22 -BOND 56 28 57 1 C21 H22 -BOND 57 29 30 7 C22 C23 -BOND 58 29 58 1 C22 H23 -BOND 59 30 31 8 C23 C24 -BOND 60 30 59 1 C23 H24 -BOND 61 31 32 7 C24 C25 -BOND 62 31 33 1 C24 C26 -BOND 63 32 60 1 C25 H25 -BOND 64 33 34 3 C26 N6 -BOND 65 35 61 1 C27 H26 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/ligand.stxff deleted file mode 100644 index c49efe0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/ligand.stxff +++ /dev/null @@ -1,198 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cg LJ12_6 12.010 3.4790 0.1596 gaff nan nan -atomtype n1 LJ12_6 14.010 3.2735 0.1098 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan - -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca cg harmonic 1.433 334.10 gaff nan nan -bondterm cg n1 harmonic 1.157 879.30 gaff nan nan - -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm nb cp nb harmonic 125.790 110.000 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca cg harmonic 120.270 67.800 gaff nan nan -angleterm ca cg n1 harmonic 179.490 74.300 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm nb ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nb cp nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cg amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cg n1 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cg ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm cp nb cp nb amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cg amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum.frcmod deleted file mode 100644 index 0bf9bdc..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum.frcmod +++ /dev/null @@ -1,489 +0,0 @@ -Force Field parameters of PPCTYYSLBWDGHQ-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -aa-bx 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dn 482.900 1.030 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ad-cb 386.500 1.091 -ae-af 232.500 1.538 -ae-ci 386.500 1.091 -ae-cj 386.500 1.091 -af-ah 232.500 1.538 -af-ck 375.900 1.097 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 378.600 1.398 -bn-dj 395.700 1.086 -bo-bp 378.600 1.398 -bo-dk 395.700 1.086 -bp-bq 378.600 1.398 -bp-bs 334.100 1.433 -bq-dl 395.700 1.086 -bs-bt 879.300 1.157 -bu-dm 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dn 46.200 110.110 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-aa-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ad-cb 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-ci 60.100 108.010 -ab-ae-cj 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dn 46.200 110.110 -ae-ab-dn 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ck 46.800 109.800 -ae-af-cm 46.800 109.800 -af-ae-ci 46.700 110.560 -af-ae-cj 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -ah-af-ck 46.800 109.800 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bu 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-da 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-db 48.500 119.860 -av-bu-az 68.400 120.690 -av-bu-dm 48.500 119.860 -aw-av-bu 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-dc 48.700 119.880 -ax-aw-db 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dd 48.700 119.880 -ay-ax-dc 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bu 68.800 120.020 -az-ay-dd 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-de 47.500 109.560 -az-bb-df 47.500 109.560 -az-bu-dm 48.700 119.880 -bb-az-bu 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-de 61.500 108.880 -bc-bb-df 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-dg 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bq 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dh 49.000 121.760 -bh-bg-dg 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dh 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-di 48.700 119.880 -bl-bq-bp 68.800 120.020 -bl-bq-dl 48.700 119.880 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dj 48.700 119.880 -bn-bm-di 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dk 48.700 119.880 -bo-bn-dj 48.700 119.880 -bo-bp-bq 68.800 120.020 -bo-bp-bs 67.800 120.270 -bp-bo-dk 48.700 119.880 -bp-bq-dl 48.700 119.880 -bp-bs-bt 74.300 179.490 -bq-bp-bs 67.800 120.270 -bv-aa-bw 38.800 109.750 -bv-aa-bx 38.800 109.750 -bw-aa-bx 38.800 109.750 -by-ad-bz 38.800 109.750 -by-ad-cb 38.800 109.750 -bz-ad-cb 38.800 109.750 -ci-ae-cj 38.800 109.750 -ck-af-cm 39.000 107.580 -cn-ah-ct 38.800 108.460 -de-bb-df 38.800 108.460 - -DIHE -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bq 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ad-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cw 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-da 1.100000 180.000 2.0 -ao-aw-av-bu 1.100000 180.000 2.0 -av-ax-aw-db 1.100000 180.000 2.0 -aw-ay-ax-dc 1.100000 180.000 2.0 -ax-az-ay-dd 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-dj 1.100000 180.000 2.0 -bn-bp-bo-dk 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bq-dl 1.100000 180.000 2.0 -av-az-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.95252 0.15960 -bt 1.83719 0.10980 -bu 1.86059 0.09880 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.05932 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum.mol2 deleted file mode 100644 index ce8f8fd..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum.mol2 +++ /dev/null @@ -1,136 +0,0 @@ -@MOLECULE -LIG -62 65 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.514 29.695 47.959 aa 1 LIG -0.332433 - 2 N1 25.048 30.991 47.312 ab 1 LIG -0.092533 - 3 C2 25.035 30.872 45.771 ad 1 LIG -0.332433 - 4 C3 24.281 32.246 47.792 ae 1 LIG 0.024298 - 5 C4 24.689 32.625 49.227 af 1 LIG -0.077741 - 6 C5 24.070 33.961 49.666 ah 1 LIG 0.220488 - 7 O1 24.699 34.378 50.870 ai 1 LIG -0.416234 - 8 C6 24.268 33.926 52.099 aj 1 LIG 0.078956 - 9 C7 25.096 34.182 53.192 ak 1 LIG 0.213430 - 10 N2 24.750 33.888 54.468 an 1 LIG -0.555453 - 11 C8 23.528 33.315 54.660 ao 1 LIG 0.605095 - 12 N3 22.656 33.007 53.656 ap 1 LIG -0.555453 - 13 C9 23.038 33.316 52.387 aq 1 LIG 0.213430 - 14 C10 23.144 32.950 56.066 av 1 LIG -0.025152 - 15 C11 24.101 32.952 57.094 aw 1 LIG -0.165257 - 16 C12 23.781 32.546 58.386 ax 1 LIG -0.132112 - 17 C13 22.487 32.132 58.683 ay 1 LIG -0.186110 - 18 C14 21.503 32.139 57.694 az 1 LIG 0.097765 - 19 C15 20.076 31.726 58.042 bb 1 LIG 0.027336 - 20 N4 19.779 30.326 57.697 bc 1 LIG 0.041248 - 21 N5 19.322 30.106 56.397 bd 1 LIG -0.401844 - 22 C16 19.058 28.923 55.940 bf 1 LIG 0.214121 - 23 C17 19.264 27.819 56.863 bg 1 LIG -0.097404 - 24 C18 19.725 28.023 58.120 bh 1 LIG -0.191880 - 25 C19 20.027 29.347 58.640 bj 1 LIG 0.559838 - 26 O2 20.453 29.526 59.783 bk 1 LIG -0.621772 - 27 C20 18.586 28.695 54.554 bl 1 LIG 0.109171 - 28 C21 18.837 29.671 53.572 bm 1 LIG -0.182024 - 29 C22 18.413 29.491 52.257 bn 1 LIG -0.130244 - 30 C23 17.733 28.332 51.895 bo 1 LIG -0.174489 - 31 C24 17.479 27.345 52.851 bp 1 LIG 0.195673 - 32 C25 17.905 27.525 54.172 bq 1 LIG -0.232709 - 33 C26 16.789 26.124 52.458 bs 1 LIG 0.205862 - 34 N6 16.247 25.152 52.143 bt 1 LIG -0.385145 - 35 C27 21.835 32.551 56.397 bu 1 LIG -0.220806 - 36 H1 25.098 28.854 47.579 bv 1 LIG 0.176125 - 37 H2 23.460 29.588 47.700 bw 1 LIG 0.176125 - 38 H3 24.646 29.807 49.032 bx 1 LIG 0.176125 - 39 H4 25.621 29.993 45.498 by 1 LIG 0.176125 - 40 H5 25.492 31.776 45.365 bz 1 LIG 0.176125 - 41 H6 23.998 30.773 45.445 cb 1 LIG 0.176125 - 42 H7 23.214 32.044 47.675 ci 1 LIG 0.115620 - 43 H8 24.564 33.045 47.105 cj 1 LIG 0.115620 - 44 H9 25.777 32.718 49.282 ck 1 LIG 0.070672 - 45 H10 24.410 31.854 49.945 cm 1 LIG 0.070672 - 46 H11 22.977 33.926 49.709 cn 1 LIG 0.021900 - 47 H12 24.318 34.724 48.925 ct 1 LIG 0.021900 - 48 H13 26.043 34.682 53.047 cw 1 LIG 0.067657 - 49 H14 22.299 33.119 51.622 da 1 LIG 0.067657 - 50 H15 25.120 33.249 56.894 db 1 LIG 0.167840 - 51 H16 24.543 32.545 59.152 dc 1 LIG 0.156323 - 52 H17 22.248 31.803 59.684 dd 1 LIG 0.163424 - 53 H18 19.380 32.370 57.502 de 1 LIG 0.090295 - 54 H19 19.873 31.941 59.095 df 1 LIG 0.090295 - 55 H20 19.082 26.795 56.570 dg 1 LIG 0.120753 - 56 H21 19.886 27.180 58.773 dh 1 LIG 0.140753 - 57 H22 19.371 30.578 53.819 di 1 LIG 0.167101 - 58 H23 18.616 30.252 51.517 dj 1 LIG 0.156414 - 59 H24 17.417 28.206 50.869 dk 1 LIG 0.157531 - 60 H25 17.698 26.747 54.894 dl 1 LIG 0.152254 - 61 H26 21.068 32.537 55.634 dm 1 LIG 0.171950 - 62 H27 26.012 31.109 47.616 dn 1 LIG 0.359136 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 2 4 1 - 7 2 62 1 - 8 3 39 1 - 9 3 40 1 - 10 3 41 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 6 1 - 15 5 44 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 2 - 58 29 58 1 - 59 30 31 1 - 60 30 59 1 - 61 31 32 2 - 62 31 33 1 - 63 32 60 1 - 64 33 34 3 - 65 35 61 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum_gaff.frcmod deleted file mode 100644 index 0bf9bdc..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum_gaff.frcmod +++ /dev/null @@ -1,489 +0,0 @@ -Force Field parameters of PPCTYYSLBWDGHQ-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bv 386.500 1.091 -aa-bw 386.500 1.091 -aa-bx 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-dn 482.900 1.030 -ad-by 386.500 1.091 -ad-bz 386.500 1.091 -ad-cb 386.500 1.091 -ae-af 232.500 1.538 -ae-ci 386.500 1.091 -ae-cj 386.500 1.091 -af-ah 232.500 1.538 -af-ck 375.900 1.097 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 378.600 1.398 -bn-dj 395.700 1.086 -bo-bp 378.600 1.398 -bo-dk 395.700 1.086 -bp-bq 378.600 1.398 -bp-bs 334.100 1.433 -bq-dl 395.700 1.086 -bs-bt 879.300 1.157 -bu-dm 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-dn 46.200 110.110 -ab-aa-bv 60.100 108.010 -ab-aa-bw 60.100 108.010 -ab-aa-bx 60.100 108.010 -ab-ad-by 60.100 108.010 -ab-ad-bz 60.100 108.010 -ab-ad-cb 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-ci 60.100 108.010 -ab-ae-cj 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-dn 46.200 110.110 -ae-ab-dn 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-ck 46.800 109.800 -ae-af-cm 46.800 109.800 -af-ae-ci 46.700 110.560 -af-ae-cj 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -ah-af-ck 46.800 109.800 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bu 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-da 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-db 48.500 119.860 -av-bu-az 68.400 120.690 -av-bu-dm 48.500 119.860 -aw-av-bu 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-dc 48.700 119.880 -ax-aw-db 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dd 48.700 119.880 -ay-ax-dc 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bu 68.800 120.020 -az-ay-dd 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-de 47.500 109.560 -az-bb-df 47.500 109.560 -az-bu-dm 48.700 119.880 -bb-az-bu 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-de 61.500 108.880 -bc-bb-df 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-dg 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bq 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dh 49.000 121.760 -bh-bg-dg 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dh 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-di 48.700 119.880 -bl-bq-bp 68.800 120.020 -bl-bq-dl 48.700 119.880 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dj 48.700 119.880 -bn-bm-di 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dk 48.700 119.880 -bo-bn-dj 48.700 119.880 -bo-bp-bq 68.800 120.020 -bo-bp-bs 67.800 120.270 -bp-bo-dk 48.700 119.880 -bp-bq-dl 48.700 119.880 -bp-bs-bt 74.300 179.490 -bq-bp-bs 67.800 120.270 -bv-aa-bw 38.800 109.750 -bv-aa-bx 38.800 109.750 -bw-aa-bx 38.800 109.750 -by-ad-bz 38.800 109.750 -by-ad-cb 38.800 109.750 -bz-ad-cb 38.800 109.750 -ci-ae-cj 38.800 109.750 -ck-af-cm 39.000 107.580 -cn-ah-ct 38.800 108.460 -de-bb-df 38.800 108.460 - -DIHE -aa-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bq 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-aa-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ad-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ad-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-ab-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cw 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-da 1.100000 180.000 2.0 -ao-aw-av-bu 1.100000 180.000 2.0 -av-ax-aw-db 1.100000 180.000 2.0 -aw-ay-ax-dc 1.100000 180.000 2.0 -ax-az-ay-dd 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-dj 1.100000 180.000 2.0 -bn-bp-bo-dk 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bq-dl 1.100000 180.000 2.0 -av-az-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.95252 0.15960 -bt 1.83719 0.10980 -bu 1.86059 0.09880 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.05932 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum_stxat.mol2 deleted file mode 100644 index 9061a12..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum_stxat.mol2 +++ /dev/null @@ -1,136 +0,0 @@ -@MOLECULE -LIG -62 65 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.514 29.695 47.959 c3 1 LIG -0.332433 - 2 N1 25.048 30.991 47.312 nx 1 LIG -0.092533 - 3 C2 25.035 30.872 45.771 c3 1 LIG -0.332433 - 4 C3 24.281 32.246 47.792 c3 1 LIG 0.024298 - 5 C4 24.689 32.625 49.227 c3 1 LIG -0.077741 - 6 C5 24.070 33.961 49.666 c3 1 LIG 0.220488 - 7 O1 24.699 34.378 50.870 os 1 LIG -0.416234 - 8 C6 24.268 33.926 52.099 ca 1 LIG 0.078956 - 9 C7 25.096 34.182 53.192 ca 1 LIG 0.213430 - 10 N2 24.750 33.888 54.468 nb 1 LIG -0.555453 - 11 C8 23.528 33.315 54.660 cp 1 LIG 0.605095 - 12 N3 22.656 33.007 53.656 nb 1 LIG -0.555453 - 13 C9 23.038 33.316 52.387 ca 1 LIG 0.213430 - 14 C10 23.144 32.950 56.066 cp 1 LIG -0.025152 - 15 C11 24.101 32.952 57.094 ca 1 LIG -0.165257 - 16 C12 23.781 32.546 58.386 ca 1 LIG -0.132112 - 17 C13 22.487 32.132 58.683 ca 1 LIG -0.186110 - 18 C14 21.503 32.139 57.694 ca 1 LIG 0.097765 - 19 C15 20.076 31.726 58.042 c3 1 LIG 0.027336 - 20 N4 19.779 30.326 57.697 n 1 LIG 0.041248 - 21 N5 19.322 30.106 56.397 nc 1 LIG -0.401844 - 22 C16 19.058 28.923 55.940 cd 1 LIG 0.214121 - 23 C17 19.264 27.819 56.863 cd 1 LIG -0.097404 - 24 C18 19.725 28.023 58.120 cc 1 LIG -0.191880 - 25 C19 20.027 29.347 58.640 c 1 LIG 0.559838 - 26 O2 20.453 29.526 59.783 o 1 LIG -0.621772 - 27 C20 18.586 28.695 54.554 ca 1 LIG 0.109171 - 28 C21 18.837 29.671 53.572 ca 1 LIG -0.182024 - 29 C22 18.413 29.491 52.257 ca 1 LIG -0.130244 - 30 C23 17.733 28.332 51.895 ca 1 LIG -0.174489 - 31 C24 17.479 27.345 52.851 ca 1 LIG 0.195673 - 32 C25 17.905 27.525 54.172 ca 1 LIG -0.232709 - 33 C26 16.789 26.124 52.458 cg 1 LIG 0.205862 - 34 N6 16.247 25.152 52.143 n1 1 LIG -0.385145 - 35 C27 21.835 32.551 56.397 ca 1 LIG -0.220806 - 36 H1 25.098 28.854 47.579 hx 1 LIG 0.176125 - 37 H2 23.460 29.588 47.700 hx 1 LIG 0.176125 - 38 H3 24.646 29.807 49.032 hx 1 LIG 0.176125 - 39 H4 25.621 29.993 45.498 hx 1 LIG 0.176125 - 40 H5 25.492 31.776 45.365 hx 1 LIG 0.176125 - 41 H6 23.998 30.773 45.445 hx 1 LIG 0.176125 - 42 H7 23.214 32.044 47.675 hx 1 LIG 0.115620 - 43 H8 24.564 33.045 47.105 hx 1 LIG 0.115620 - 44 H9 25.777 32.718 49.282 hc 1 LIG 0.070672 - 45 H10 24.410 31.854 49.945 hc 1 LIG 0.070672 - 46 H11 22.977 33.926 49.709 h1 1 LIG 0.021900 - 47 H12 24.318 34.724 48.925 h1 1 LIG 0.021900 - 48 H13 26.043 34.682 53.047 h4 1 LIG 0.067657 - 49 H14 22.299 33.119 51.622 h4 1 LIG 0.067657 - 50 H15 25.120 33.249 56.894 ha 1 LIG 0.167840 - 51 H16 24.543 32.545 59.152 ha 1 LIG 0.156323 - 52 H17 22.248 31.803 59.684 ha 1 LIG 0.163424 - 53 H18 19.380 32.370 57.502 h1 1 LIG 0.090295 - 54 H19 19.873 31.941 59.095 h1 1 LIG 0.090295 - 55 H20 19.082 26.795 56.570 ha 1 LIG 0.120753 - 56 H21 19.886 27.180 58.773 ha 1 LIG 0.140753 - 57 H22 19.371 30.578 53.819 ha 1 LIG 0.167101 - 58 H23 18.616 30.252 51.517 ha 1 LIG 0.156414 - 59 H24 17.417 28.206 50.869 ha 1 LIG 0.157531 - 60 H25 17.698 26.747 54.894 ha 1 LIG 0.152254 - 61 H26 21.068 32.537 55.634 ha 1 LIG 0.171950 - 62 H27 26.012 31.109 47.616 hn 1 LIG 0.359136 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 2 4 1 - 7 2 62 1 - 8 3 39 1 - 9 3 40 1 - 10 3 41 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 6 1 - 15 5 44 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 2 - 58 29 58 1 - 59 30 31 1 - 60 30 59 1 - 61 31 32 2 - 62 31 33 1 - 63 32 60 1 - 64 33 34 3 - 65 35 61 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum_sybyl.mol2 deleted file mode 100644 index 0a471a3..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402760-1/vacuum_sybyl.mol2 +++ /dev/null @@ -1,136 +0,0 @@ -@MOLECULE -LIG -62 65 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.514 29.695 47.959 C.aa 1 LIG -0.332433 - 2 N1 25.048 30.991 47.312 N.ab 1 LIG -0.092533 - 3 C2 25.035 30.872 45.771 C.ad 1 LIG -0.332433 - 4 C3 24.281 32.246 47.792 C.ae 1 LIG 0.024298 - 5 C4 24.689 32.625 49.227 C.af 1 LIG -0.077741 - 6 C5 24.070 33.961 49.666 C.ah 1 LIG 0.220488 - 7 O1 24.699 34.378 50.870 O.ai 1 LIG -0.416234 - 8 C6 24.268 33.926 52.099 C.aj 1 LIG 0.078956 - 9 C7 25.096 34.182 53.192 C.ak 1 LIG 0.213430 - 10 N2 24.750 33.888 54.468 N.an 1 LIG -0.555453 - 11 C8 23.528 33.315 54.660 C.ao 1 LIG 0.605095 - 12 N3 22.656 33.007 53.656 N.ap 1 LIG -0.555453 - 13 C9 23.038 33.316 52.387 C.aq 1 LIG 0.213430 - 14 C10 23.144 32.950 56.066 C.av 1 LIG -0.025152 - 15 C11 24.101 32.952 57.094 C.aw 1 LIG -0.165257 - 16 C12 23.781 32.546 58.386 C.ax 1 LIG -0.132112 - 17 C13 22.487 32.132 58.683 C.ay 1 LIG -0.186110 - 18 C14 21.503 32.139 57.694 C.az 1 LIG 0.097765 - 19 C15 20.076 31.726 58.042 C.bb 1 LIG 0.027336 - 20 N4 19.779 30.326 57.697 N.bc 1 LIG 0.041248 - 21 N5 19.322 30.106 56.397 N.bd 1 LIG -0.401844 - 22 C16 19.058 28.923 55.940 C.bf 1 LIG 0.214121 - 23 C17 19.264 27.819 56.863 C.bg 1 LIG -0.097404 - 24 C18 19.725 28.023 58.120 C.bh 1 LIG -0.191880 - 25 C19 20.027 29.347 58.640 C.bj 1 LIG 0.559838 - 26 O2 20.453 29.526 59.783 O.bk 1 LIG -0.621772 - 27 C20 18.586 28.695 54.554 C.bl 1 LIG 0.109171 - 28 C21 18.837 29.671 53.572 C.bm 1 LIG -0.182024 - 29 C22 18.413 29.491 52.257 C.bn 1 LIG -0.130244 - 30 C23 17.733 28.332 51.895 C.bo 1 LIG -0.174489 - 31 C24 17.479 27.345 52.851 C.bp 1 LIG 0.195673 - 32 C25 17.905 27.525 54.172 C.bq 1 LIG -0.232709 - 33 C26 16.789 26.124 52.458 C.bs 1 LIG 0.205862 - 34 N6 16.247 25.152 52.143 N.bt 1 LIG -0.385145 - 35 C27 21.835 32.551 56.397 C.bu 1 LIG -0.220806 - 36 H1 25.098 28.854 47.579 H.bv 1 LIG 0.176125 - 37 H2 23.460 29.588 47.700 H.bw 1 LIG 0.176125 - 38 H3 24.646 29.807 49.032 H.bx 1 LIG 0.176125 - 39 H4 25.621 29.993 45.498 H.by 1 LIG 0.176125 - 40 H5 25.492 31.776 45.365 H.bz 1 LIG 0.176125 - 41 H6 23.998 30.773 45.445 H.cb 1 LIG 0.176125 - 42 H7 23.214 32.044 47.675 H.ci 1 LIG 0.115620 - 43 H8 24.564 33.045 47.105 H.cj 1 LIG 0.115620 - 44 H9 25.777 32.718 49.282 H.ck 1 LIG 0.070672 - 45 H10 24.410 31.854 49.945 H.cm 1 LIG 0.070672 - 46 H11 22.977 33.926 49.709 H.cn 1 LIG 0.021900 - 47 H12 24.318 34.724 48.925 H.ct 1 LIG 0.021900 - 48 H13 26.043 34.682 53.047 H.cw 1 LIG 0.067657 - 49 H14 22.299 33.119 51.622 H.da 1 LIG 0.067657 - 50 H15 25.120 33.249 56.894 H.db 1 LIG 0.167840 - 51 H16 24.543 32.545 59.152 H.dc 1 LIG 0.156323 - 52 H17 22.248 31.803 59.684 H.dd 1 LIG 0.163424 - 53 H18 19.380 32.370 57.502 H.de 1 LIG 0.090295 - 54 H19 19.873 31.941 59.095 H.df 1 LIG 0.090295 - 55 H20 19.082 26.795 56.570 H.dg 1 LIG 0.120753 - 56 H21 19.886 27.180 58.773 H.dh 1 LIG 0.140753 - 57 H22 19.371 30.578 53.819 H.di 1 LIG 0.167101 - 58 H23 18.616 30.252 51.517 H.dj 1 LIG 0.156414 - 59 H24 17.417 28.206 50.869 H.dk 1 LIG 0.157531 - 60 H25 17.698 26.747 54.894 H.dl 1 LIG 0.152254 - 61 H26 21.068 32.537 55.634 H.dm 1 LIG 0.171950 - 62 H27 26.012 31.109 47.616 H.dn 1 LIG 0.359136 -@BOND - 1 1 2 1 - 2 1 36 1 - 3 1 37 1 - 4 1 38 1 - 5 2 3 1 - 6 2 4 1 - 7 2 62 1 - 8 3 39 1 - 9 3 40 1 - 10 3 41 1 - 11 4 5 1 - 12 4 42 1 - 13 4 43 1 - 14 5 6 1 - 15 5 44 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 2 - 58 29 58 1 - 59 30 31 1 - 60 30 59 1 - 61 31 32 2 - 62 31 33 1 - 63 32 60 1 - 64 33 34 3 - 65 35 61 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L1.frcmod deleted file mode 100644 index 699052d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L1.frcmod +++ /dev/null @@ -1,511 +0,0 @@ -Force Field parameters of QWPIOCUTERMEOV-UHFFFAOYSA-N from ffengine -MASS -aa 15.999 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 14.007 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 14.007 -bg 12.011 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 12.011 -bu 12.011 -bv 12.011 -bw 14.007 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 652.600 1.218 -ab-ad 295.400 1.468 -ab-ai 356.200 1.379 -ad-ae 416.100 1.373 -ad-bx 400.100 1.084 -ae-af 340.200 1.428 -ae-by 400.100 1.084 -af-ah 450.700 1.317 -af-bo 308.200 1.456 -ah-ai 295.900 1.360 -ai-aj 263.800 1.462 -aj-ak 250.300 1.516 -aj-bz 375.900 1.097 -aj-cb 375.900 1.097 -ak-an 378.600 1.398 -ak-av 378.600 1.398 -an-ao 378.600 1.398 -an-ci 395.700 1.086 -ao-ap 378.600 1.398 -ao-cj 395.700 1.086 -ap-aq 368.400 1.406 -ap-ck 395.700 1.086 -aq-av 368.400 1.406 -aq-aw 277.600 1.485 -av-cm 395.700 1.086 -aw-ax 414.700 1.339 -aw-bn 414.700 1.339 -ax-ay 414.200 1.339 -ay-az 378.600 1.398 -ay-cn 390.100 1.089 -az-bb 357.500 1.370 -az-bm 378.600 1.398 -bb-bc 284.800 1.432 -bc-bd 232.500 1.538 -bc-ct 375.900 1.097 -bc-cw 375.900 1.097 -bd-bf 261.200 1.465 -bd-da 375.900 1.097 -bd-db 375.900 1.097 -bf-bg 261.200 1.465 -bf-bl 261.200 1.465 -bg-bh 232.500 1.538 -bg-dc 375.900 1.097 -bg-dd 375.900 1.097 -bh-bj 284.800 1.432 -bh-de 375.900 1.097 -bh-df 375.900 1.097 -bj-bk 284.800 1.432 -bk-bl 232.500 1.538 -bk-dg 375.900 1.097 -bk-dh 375.900 1.097 -bl-di 375.900 1.097 -bl-dj 375.900 1.097 -bm-bn 414.200 1.339 -bm-dk 390.100 1.089 -bo-bp 378.600 1.398 -bo-bu 378.600 1.398 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-bs 378.600 1.398 -bq-dm 395.700 1.086 -bs-bt 378.600 1.398 -bs-dn 395.700 1.086 -bt-bu 378.600 1.398 -bt-bv 334.100 1.433 -bu-do 395.700 1.086 -bv-bw 879.300 1.157 - -ANGLE -aa-ab-ad 86.700 123.930 -aa-ab-ai 113.800 123.050 -ab-ad-ae 67.200 121.350 -ab-ad-bx 47.400 116.640 -ab-ai-ah 83.500 124.860 -ab-ai-aj 65.300 120.690 -ad-ab-ai 87.100 112.700 -ad-ae-af 70.300 114.190 -ad-ae-by 49.000 121.760 -ae-ad-bx 49.000 121.760 -ae-af-ah 90.300 112.560 -ae-af-bo 69.300 111.040 -af-ae-by 47.600 121.070 -af-ah-ai 88.100 117.190 -af-bo-bp 67.100 120.790 -af-bo-bu 67.100 120.790 -ah-af-bo 85.300 123.240 -ah-ai-aj 84.100 115.280 -ai-aj-ak 83.500 112.380 -ai-aj-bz 61.500 108.880 -ai-aj-cb 61.500 108.880 -aj-ak-an 65.600 120.770 -aj-ak-av 65.600 120.770 -ak-aj-bz 47.500 109.560 -ak-aj-cb 47.500 109.560 -ak-an-ao 68.800 120.020 -ak-an-ci 48.700 119.880 -ak-av-aq 68.400 120.690 -ak-av-cm 48.700 119.880 -an-ak-av 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-cj 48.700 119.880 -ao-an-ci 48.700 119.880 -ao-ap-aq 68.400 120.690 -ao-ap-ck 48.700 119.880 -ap-ao-cj 48.700 119.880 -ap-aq-av 68.900 118.380 -ap-aq-aw 66.100 121.110 -aq-ap-ck 48.500 119.860 -aq-av-cm 48.500 119.860 -aq-aw-ax 86.100 116.610 -aq-aw-bn 86.100 116.610 -av-aq-aw 66.100 121.110 -aw-ax-ay 70.100 118.050 -aw-bn-bm 70.100 118.050 -ax-aw-bn 110.000 125.790 -ax-ay-az 86.800 122.940 -ax-ay-cn 64.100 116.030 -ay-az-bb 87.300 119.200 -ay-az-bm 68.800 120.020 -az-ay-cn 48.600 120.340 -az-bb-bc 66.100 117.960 -az-bm-bn 86.800 122.940 -az-bm-dk 48.600 120.340 -bb-az-bm 87.300 119.200 -bb-bc-bd 85.300 107.970 -bb-bc-ct 62.400 109.780 -bb-bc-cw 62.400 109.780 -bc-bd-bf 83.300 111.040 -bc-bd-da 46.900 109.560 -bc-bd-db 46.900 109.560 -bd-bc-ct 46.900 109.560 -bd-bc-cw 46.900 109.560 -bd-bf-bg 65.700 112.350 -bd-bf-bl 65.700 112.350 -bf-bd-da 61.200 109.880 -bf-bd-db 61.200 109.880 -bf-bg-bh 83.300 111.040 -bf-bg-dc 61.200 109.880 -bf-bg-dd 61.200 109.880 -bf-bl-bk 83.300 111.040 -bf-bl-di 61.200 109.880 -bf-bl-dj 61.200 109.880 -bg-bf-bl 65.700 112.350 -bg-bh-bj 85.300 107.970 -bg-bh-de 46.900 109.560 -bg-bh-df 46.900 109.560 -bh-bg-dc 46.900 109.560 -bh-bg-dd 46.900 109.560 -bh-bj-bk 66.300 112.480 -bj-bh-de 62.400 109.780 -bj-bh-df 62.400 109.780 -bj-bk-bl 85.300 107.970 -bj-bk-dg 62.400 109.780 -bj-bk-dh 62.400 109.780 -bk-bl-di 46.900 109.560 -bk-bl-dj 46.900 109.560 -bl-bk-dg 46.900 109.560 -bl-bk-dh 46.900 109.560 -bn-bm-dk 64.100 116.030 -bo-bp-bq 68.800 120.020 -bo-bp-dl 48.700 119.880 -bo-bu-bt 68.800 120.020 -bo-bu-do 48.700 119.880 -bp-bo-bu 68.800 120.020 -bp-bq-bs 68.800 120.020 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bq-bs-bt 68.800 120.020 -bq-bs-dn 48.700 119.880 -bs-bq-dm 48.700 119.880 -bs-bt-bu 68.800 120.020 -bs-bt-bv 67.800 120.270 -bt-bs-dn 48.700 119.880 -bt-bu-do 48.700 119.880 -bt-bv-bw 74.300 179.490 -bu-bt-bv 67.800 120.270 -bz-aj-cb 38.800 108.460 -ct-bc-cw 38.800 108.460 -da-bd-db 38.800 108.460 -dc-bg-dd 38.800 108.460 -de-bh-df 38.800 108.460 -dg-bk-dh 38.800 108.460 -di-bl-dj 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-aj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-aj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bo-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bo-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bo-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bo-bu 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cb 1 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180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bv-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bv-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bt-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bt-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ao-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bc-bd-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bc-bd-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bc-bd-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bc-bd-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 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180.000 2.0 -az-bn-bm-dk 1.100000 180.000 2.0 -af-bp-bo-bu 1.100000 180.000 2.0 -bo-bq-bp-dl 1.100000 180.000 2.0 -bp-bs-bq-dm 1.100000 180.000 2.0 -bq-bt-bs-dn 1.100000 180.000 2.0 -bs-bu-bt-bv 1.100000 180.000 2.0 -bo-bt-bu-do 1.100000 180.000 2.0 - -NONB -aa 1.71069 0.14630 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.78522 0.16360 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.77130 0.07260 -bc 1.90689 0.10780 -bd 1.90689 0.10780 -bf 1.88860 0.08580 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.77130 0.07260 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.86059 0.09880 -bn 1.89931 0.09410 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.95252 0.15960 -bw 1.83719 0.10980 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.42350 0.01610 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.42350 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L1.mol2 deleted file mode 100644 index 2d4aca5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L1.mol2 +++ /dev/null @@ -1,139 +0,0 @@ -@MOLECULE -L1 -63 67 -SMALL -USER_CHARGES -@ATOM - 1 O1 20.627 29.526 59.940 aa 1 L1 -0.642917 - 2 C1 20.183 29.365 58.800 ab 1 L1 0.587834 - 3 C2 19.851 28.046 58.290 ad 1 L1 -0.192577 - 4 C3 19.375 27.849 57.040 ae 1 L1 -0.098319 - 5 C4 19.177 28.953 56.118 af 1 L1 0.208874 - 6 N1 19.450 30.137 56.571 ah 1 L1 -0.394752 - 7 N2 19.929 30.353 57.869 ai 1 L1 0.043546 - 8 C5 20.227 31.754 58.220 aj 1 L1 0.030244 - 9 C6 21.634 32.220 57.830 ak 1 L1 0.087846 - 10 C7 22.656 32.234 58.776 an 1 L1 -0.191530 - 11 C8 23.925 32.695 58.430 ao 1 L1 -0.135905 - 12 C9 24.181 33.126 57.129 ap 1 L1 -0.166613 - 13 C10 23.180 33.119 56.146 aq 1 L1 -0.021092 - 14 C11 21.898 32.676 56.534 av 1 L1 -0.225905 - 15 C12 23.487 33.489 54.719 aw 1 L1 0.589746 - 16 N3 24.773 33.794 54.376 ax 1 L1 -0.539934 - 17 C13 25.046 33.926 53.047 ay 1 L1 0.193586 - 18 C14 24.079 33.751 52.053 az 1 L1 0.094531 - 19 O2 24.462 33.804 50.721 bb 1 L1 -0.394709 - 20 C15 23.517 33.565 49.667 bc 1 L1 0.215283 - 21 C16 22.820 32.176 49.707 bd 1 L1 0.191152 - 22 N4 23.141 31.320 48.562 bf 1 L1 -0.857430 - 23 C17 22.218 30.178 48.505 bg 1 L1 0.203161 - 24 C18 22.569 29.246 47.324 bh 1 L1 0.216211 - 25 O3 23.928 28.825 47.394 bj 1 L1 -0.463202 - 26 C19 24.850 29.910 47.454 bk 1 L1 0.216211 - 27 C20 24.532 30.852 48.632 bl 1 L1 0.203161 - 28 C21 22.776 33.518 52.515 bm 1 L1 0.193586 - 29 N5 22.465 33.379 53.827 bn 1 L1 -0.539934 - 30 C22 18.703 28.710 54.736 bo 1 L1 0.114160 - 31 C23 18.990 29.655 53.735 bp 1 L1 -0.184517 - 32 C24 18.580 29.453 52.420 bq 1 L1 -0.132110 - 33 C25 17.871 28.303 52.079 bs 1 L1 -0.176961 - 34 C26 17.575 27.349 53.053 bt 1 L1 0.184669 - 35 C27 17.998 27.547 54.373 bu 1 L1 -0.230384 - 36 C28 16.835 26.153 52.679 bv 1 L1 0.216403 - 37 N6 16.247 25.203 52.374 bw 1 L1 -0.391527 - 38 H1 20.005 27.198 58.941 bx 1 L1 0.137671 - 39 H2 19.175 26.827 56.747 by 1 L1 0.115248 - 40 H3 20.062 31.942 59.283 bz 1 L1 0.080606 - 41 H4 19.500 32.401 57.726 cb 1 L1 0.080606 - 42 H5 22.470 31.895 59.784 ci 1 L1 0.146688 - 43 H6 24.716 32.708 59.165 cj 1 L1 0.148669 - 44 H7 25.181 33.458 56.889 ck 1 L1 0.165257 - 45 H8 21.094 32.645 55.812 cm 1 L1 0.195224 - 46 H9 26.073 34.125 52.775 cn 1 L1 0.071309 - 47 H10 24.062 33.689 48.729 ct 1 L1 0.019359 - 48 H11 22.768 34.354 49.629 cw 1 L1 0.019359 - 49 H12 21.745 32.345 49.737 da 1 L1 0.053530 - 50 H13 23.071 31.643 50.626 db 1 L1 0.053530 - 51 H14 22.239 29.609 49.436 dc 1 L1 0.030560 - 52 H15 21.194 30.535 48.386 dd 1 L1 0.030560 - 53 H16 21.928 28.364 47.341 de 1 L1 0.020980 - 54 H17 22.376 29.743 46.370 df 1 L1 0.020980 - 55 H18 25.851 29.505 47.570 dg 1 L1 0.020980 - 56 H19 24.853 30.460 46.511 dh 1 L1 0.020980 - 57 H20 24.714 30.337 49.575 di 1 L1 0.030560 - 58 H21 25.220 31.699 48.608 dj 1 L1 0.030560 - 59 H22 21.944 33.388 51.847 dk 1 L1 0.071309 - 60 H23 19.545 30.554 53.966 dl 1 L1 0.149308 - 61 H24 18.817 30.184 51.660 dm 1 L1 0.152159 - 62 H25 17.565 28.159 51.052 dn 1 L1 0.152919 - 63 H26 17.761 26.795 55.113 do 1 L1 0.171198 -@BOND - 1 1 2 2 - 2 2 3 1 - 3 2 7 1 - 4 3 4 2 - 5 3 38 1 - 6 4 5 1 - 7 4 39 1 - 8 5 6 2 - 9 5 30 1 - 10 6 7 1 - 11 7 8 1 - 12 8 9 1 - 13 8 40 1 - 14 8 41 1 - 15 9 10 2 - 16 9 14 1 - 17 10 11 1 - 18 10 42 1 - 19 11 12 2 - 20 11 43 1 - 21 12 13 1 - 22 12 44 1 - 23 13 14 2 - 24 13 15 1 - 25 14 45 1 - 26 15 16 2 - 27 15 29 1 - 28 16 17 1 - 29 17 18 2 - 30 17 46 1 - 31 18 19 1 - 32 18 28 1 - 33 19 20 1 - 34 20 21 1 - 35 20 47 1 - 36 20 48 1 - 37 21 22 1 - 38 21 49 1 - 39 21 50 1 - 40 22 23 1 - 41 22 27 1 - 42 23 24 1 - 43 23 51 1 - 44 23 52 1 - 45 24 25 1 - 46 24 53 1 - 47 24 54 1 - 48 25 26 1 - 49 26 27 1 - 50 26 55 1 - 51 26 56 1 - 52 27 57 1 - 53 27 58 1 - 54 28 29 2 - 55 28 59 1 - 56 30 31 2 - 57 30 35 1 - 58 31 32 1 - 59 31 60 1 - 60 32 33 2 - 61 32 61 1 - 62 33 34 1 - 63 33 62 1 - 64 34 35 2 - 65 34 36 1 - 66 35 63 1 - 67 36 37 3 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L2.frcmod deleted file mode 100644 index 699052d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L2.frcmod +++ /dev/null @@ -1,511 +0,0 @@ -Force Field parameters of QWPIOCUTERMEOV-UHFFFAOYSA-N from ffengine -MASS -aa 15.999 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 14.007 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 14.007 -bg 12.011 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 12.011 -bu 12.011 -bv 12.011 -bw 14.007 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 652.600 1.218 -ab-ad 295.400 1.468 -ab-ai 356.200 1.379 -ad-ae 416.100 1.373 -ad-bx 400.100 1.084 -ae-af 340.200 1.428 -ae-by 400.100 1.084 -af-ah 450.700 1.317 -af-bo 308.200 1.456 -ah-ai 295.900 1.360 -ai-aj 263.800 1.462 -aj-ak 250.300 1.516 -aj-bz 375.900 1.097 -aj-cb 375.900 1.097 -ak-an 378.600 1.398 -ak-av 378.600 1.398 -an-ao 378.600 1.398 -an-ci 395.700 1.086 -ao-ap 378.600 1.398 -ao-cj 395.700 1.086 -ap-aq 368.400 1.406 -ap-ck 395.700 1.086 -aq-av 368.400 1.406 -aq-aw 277.600 1.485 -av-cm 395.700 1.086 -aw-ax 414.700 1.339 -aw-bn 414.700 1.339 -ax-ay 414.200 1.339 -ay-az 378.600 1.398 -ay-cn 390.100 1.089 -az-bb 357.500 1.370 -az-bm 378.600 1.398 -bb-bc 284.800 1.432 -bc-bd 232.500 1.538 -bc-ct 375.900 1.097 -bc-cw 375.900 1.097 -bd-bf 261.200 1.465 -bd-da 375.900 1.097 -bd-db 375.900 1.097 -bf-bg 261.200 1.465 -bf-bl 261.200 1.465 -bg-bh 232.500 1.538 -bg-dc 375.900 1.097 -bg-dd 375.900 1.097 -bh-bj 284.800 1.432 -bh-de 375.900 1.097 -bh-df 375.900 1.097 -bj-bk 284.800 1.432 -bk-bl 232.500 1.538 -bk-dg 375.900 1.097 -bk-dh 375.900 1.097 -bl-di 375.900 1.097 -bl-dj 375.900 1.097 -bm-bn 414.200 1.339 -bm-dk 390.100 1.089 -bo-bp 378.600 1.398 -bo-bu 378.600 1.398 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-bs 378.600 1.398 -bq-dm 395.700 1.086 -bs-bt 378.600 1.398 -bs-dn 395.700 1.086 -bt-bu 378.600 1.398 -bt-bv 334.100 1.433 -bu-do 395.700 1.086 -bv-bw 879.300 1.157 - -ANGLE -aa-ab-ad 86.700 123.930 -aa-ab-ai 113.800 123.050 -ab-ad-ae 67.200 121.350 -ab-ad-bx 47.400 116.640 -ab-ai-ah 83.500 124.860 -ab-ai-aj 65.300 120.690 -ad-ab-ai 87.100 112.700 -ad-ae-af 70.300 114.190 -ad-ae-by 49.000 121.760 -ae-ad-bx 49.000 121.760 -ae-af-ah 90.300 112.560 -ae-af-bo 69.300 111.040 -af-ae-by 47.600 121.070 -af-ah-ai 88.100 117.190 -af-bo-bp 67.100 120.790 -af-bo-bu 67.100 120.790 -ah-af-bo 85.300 123.240 -ah-ai-aj 84.100 115.280 -ai-aj-ak 83.500 112.380 -ai-aj-bz 61.500 108.880 -ai-aj-cb 61.500 108.880 -aj-ak-an 65.600 120.770 -aj-ak-av 65.600 120.770 -ak-aj-bz 47.500 109.560 -ak-aj-cb 47.500 109.560 -ak-an-ao 68.800 120.020 -ak-an-ci 48.700 119.880 -ak-av-aq 68.400 120.690 -ak-av-cm 48.700 119.880 -an-ak-av 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-cj 48.700 119.880 -ao-an-ci 48.700 119.880 -ao-ap-aq 68.400 120.690 -ao-ap-ck 48.700 119.880 -ap-ao-cj 48.700 119.880 -ap-aq-av 68.900 118.380 -ap-aq-aw 66.100 121.110 -aq-ap-ck 48.500 119.860 -aq-av-cm 48.500 119.860 -aq-aw-ax 86.100 116.610 -aq-aw-bn 86.100 116.610 -av-aq-aw 66.100 121.110 -aw-ax-ay 70.100 118.050 -aw-bn-bm 70.100 118.050 -ax-aw-bn 110.000 125.790 -ax-ay-az 86.800 122.940 -ax-ay-cn 64.100 116.030 -ay-az-bb 87.300 119.200 -ay-az-bm 68.800 120.020 -az-ay-cn 48.600 120.340 -az-bb-bc 66.100 117.960 -az-bm-bn 86.800 122.940 -az-bm-dk 48.600 120.340 -bb-az-bm 87.300 119.200 -bb-bc-bd 85.300 107.970 -bb-bc-ct 62.400 109.780 -bb-bc-cw 62.400 109.780 -bc-bd-bf 83.300 111.040 -bc-bd-da 46.900 109.560 -bc-bd-db 46.900 109.560 -bd-bc-ct 46.900 109.560 -bd-bc-cw 46.900 109.560 -bd-bf-bg 65.700 112.350 -bd-bf-bl 65.700 112.350 -bf-bd-da 61.200 109.880 -bf-bd-db 61.200 109.880 -bf-bg-bh 83.300 111.040 -bf-bg-dc 61.200 109.880 -bf-bg-dd 61.200 109.880 -bf-bl-bk 83.300 111.040 -bf-bl-di 61.200 109.880 -bf-bl-dj 61.200 109.880 -bg-bf-bl 65.700 112.350 -bg-bh-bj 85.300 107.970 -bg-bh-de 46.900 109.560 -bg-bh-df 46.900 109.560 -bh-bg-dc 46.900 109.560 -bh-bg-dd 46.900 109.560 -bh-bj-bk 66.300 112.480 -bj-bh-de 62.400 109.780 -bj-bh-df 62.400 109.780 -bj-bk-bl 85.300 107.970 -bj-bk-dg 62.400 109.780 -bj-bk-dh 62.400 109.780 -bk-bl-di 46.900 109.560 -bk-bl-dj 46.900 109.560 -bl-bk-dg 46.900 109.560 -bl-bk-dh 46.900 109.560 -bn-bm-dk 64.100 116.030 -bo-bp-bq 68.800 120.020 -bo-bp-dl 48.700 119.880 -bo-bu-bt 68.800 120.020 -bo-bu-do 48.700 119.880 -bp-bo-bu 68.800 120.020 -bp-bq-bs 68.800 120.020 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bq-bs-bt 68.800 120.020 -bq-bs-dn 48.700 119.880 -bs-bq-dm 48.700 119.880 -bs-bt-bu 68.800 120.020 -bs-bt-bv 67.800 120.270 -bt-bs-dn 48.700 119.880 -bt-bu-do 48.700 119.880 -bt-bv-bw 74.300 179.490 -bu-bt-bv 67.800 120.270 -bz-aj-cb 38.800 108.460 -ct-bc-cw 38.800 108.460 -da-bd-db 38.800 108.460 -dc-bg-dd 38.800 108.460 -de-bh-df 38.800 108.460 -dg-bk-dh 38.800 108.460 -di-bl-dj 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-aj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-aj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bo-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bo-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bo-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bo-bu 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bo 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-av-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-av-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-av-aq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-av-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-aw-ax 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-aw-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aw-ax-ay 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-aw-bn-bm 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-ak-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-ak-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-aw-ax 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-aw-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-aq-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bn-bm-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bn-bm-dk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bn-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-da 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dc 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dd 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bk 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bk 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-di 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-dj 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bl-bk-bj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bl-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bl-bk-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-da 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-db 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bk 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bk 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-di 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-dj 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dg 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dh 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dc 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-di 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-de 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-df 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bd-da 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bd-db 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dc 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dd 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-az-ay-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-af-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bu-bt-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bu-bt-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bv-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bv-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bt-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bt-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ao-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bc-bd-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bc-bd-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bc-bd-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bc-bd-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bg-bh-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bg-bh-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bg-bh-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bg-bh-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bk-bl-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bk-bl-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bk-bl-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bk-bl-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dl-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dm-bq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-by 1.100000 180.000 2.0 -ae-ah-af-bo 1.100000 180.000 2.0 -ab-ah-ai-aj 1.100000 180.000 2.0 -aj-an-ak-av 1.100000 180.000 2.0 -ak-ao-an-ci 1.100000 180.000 2.0 -an-ap-ao-cj 1.100000 180.000 2.0 -ao-aq-ap-ck 1.100000 180.000 2.0 -ap-av-aq-aw 1.100000 180.000 2.0 -ak-aq-av-cm 1.100000 180.000 2.0 -aq-ax-aw-bn 10.500000 180.000 2.0 -ax-az-ay-cn 1.100000 180.000 2.0 -ay-bb-az-bm 1.100000 180.000 2.0 -az-bn-bm-dk 1.100000 180.000 2.0 -af-bp-bo-bu 1.100000 180.000 2.0 -bo-bq-bp-dl 1.100000 180.000 2.0 -bp-bs-bq-dm 1.100000 180.000 2.0 -bq-bt-bs-dn 1.100000 180.000 2.0 -bs-bu-bt-bv 1.100000 180.000 2.0 -bo-bt-bu-do 1.100000 180.000 2.0 - -NONB -aa 1.71069 0.14630 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.78522 0.16360 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.77130 0.07260 -bc 1.90689 0.10780 -bd 1.90689 0.10780 -bf 1.88860 0.08580 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.77130 0.07260 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.86059 0.09880 -bn 1.89931 0.09410 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.95252 0.15960 -bw 1.83719 0.10980 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.42350 0.01610 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.42350 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L2.mol2 deleted file mode 100644 index c006073..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/L2.mol2 +++ /dev/null @@ -1,139 +0,0 @@ -@MOLECULE -L2 -63 67 -SMALL -USER_CHARGES -@ATOM - 1 O1 20.627 29.526 59.940 aa 1 L2 -0.642917 - 2 C1 20.183 29.365 58.800 ab 1 L2 0.587834 - 3 C2 19.851 28.046 58.290 ad 1 L2 -0.192577 - 4 C3 19.375 27.849 57.040 ae 1 L2 -0.098319 - 5 C4 19.177 28.953 56.118 af 1 L2 0.208874 - 6 N1 19.450 30.137 56.571 ah 1 L2 -0.394752 - 7 N2 19.929 30.353 57.869 ai 1 L2 0.043546 - 8 C5 20.227 31.754 58.220 aj 1 L2 0.030244 - 9 C6 21.634 32.220 57.830 ak 1 L2 0.087846 - 10 C7 22.656 32.234 58.776 an 1 L2 -0.191530 - 11 C8 23.925 32.695 58.430 ao 1 L2 -0.135905 - 12 C9 24.181 33.126 57.129 ap 1 L2 -0.166613 - 13 C10 23.180 33.119 56.146 aq 1 L2 -0.021092 - 14 C11 21.898 32.676 56.534 av 1 L2 -0.225905 - 15 C12 23.487 33.489 54.719 aw 1 L2 0.589746 - 16 N3 24.773 33.794 54.376 ax 1 L2 -0.539934 - 17 C13 25.046 33.926 53.047 ay 1 L2 0.193586 - 18 C14 24.079 33.751 52.053 az 1 L2 0.094531 - 19 O2 24.462 33.804 50.721 bb 1 L2 -0.394709 - 20 C15 23.517 33.565 49.667 bc 1 L2 0.215283 - 21 C16 22.820 32.176 49.707 bd 1 L2 0.191152 - 22 N4 23.141 31.320 48.562 bf 1 L2 -0.857430 - 23 C17 22.218 30.178 48.505 bg 1 L2 0.203161 - 24 C18 22.569 29.246 47.324 bh 1 L2 0.216211 - 25 O3 23.928 28.825 47.394 bj 1 L2 -0.463202 - 26 C19 24.850 29.910 47.454 bk 1 L2 0.216211 - 27 C20 24.532 30.852 48.632 bl 1 L2 0.203161 - 28 C21 22.776 33.518 52.515 bm 1 L2 0.193586 - 29 N5 22.465 33.379 53.827 bn 1 L2 -0.539934 - 30 C22 18.703 28.710 54.736 bo 1 L2 0.114160 - 31 C23 18.990 29.655 53.735 bp 1 L2 -0.184517 - 32 C24 18.580 29.453 52.420 bq 1 L2 -0.132110 - 33 C25 17.871 28.303 52.079 bs 1 L2 -0.176961 - 34 C26 17.575 27.349 53.053 bt 1 L2 0.184669 - 35 C27 17.998 27.547 54.373 bu 1 L2 -0.230384 - 36 C28 16.835 26.153 52.679 bv 1 L2 0.216403 - 37 N6 16.247 25.203 52.374 bw 1 L2 -0.391527 - 38 H1 20.005 27.198 58.941 bx 1 L2 0.137671 - 39 H2 19.175 26.827 56.747 by 1 L2 0.115248 - 40 H3 20.062 31.942 59.283 bz 1 L2 0.080606 - 41 H4 19.500 32.401 57.726 cb 1 L2 0.080606 - 42 H5 22.470 31.895 59.784 ci 1 L2 0.146688 - 43 H6 24.716 32.708 59.165 cj 1 L2 0.148669 - 44 H7 25.181 33.458 56.889 ck 1 L2 0.165257 - 45 H8 21.094 32.645 55.812 cm 1 L2 0.195224 - 46 H9 26.073 34.125 52.775 cn 1 L2 0.071309 - 47 H10 24.062 33.689 48.729 ct 1 L2 0.019359 - 48 H11 22.768 34.354 49.629 cw 1 L2 0.019359 - 49 H12 21.745 32.345 49.737 da 1 L2 0.053530 - 50 H13 23.071 31.643 50.626 db 1 L2 0.053530 - 51 H14 22.239 29.609 49.436 dc 1 L2 0.030560 - 52 H15 21.194 30.535 48.386 dd 1 L2 0.030560 - 53 H16 21.928 28.364 47.341 de 1 L2 0.020980 - 54 H17 22.376 29.743 46.370 df 1 L2 0.020980 - 55 H18 25.851 29.505 47.570 dg 1 L2 0.020980 - 56 H19 24.853 30.460 46.511 dh 1 L2 0.020980 - 57 H20 24.714 30.337 49.575 di 1 L2 0.030560 - 58 H21 25.220 31.699 48.608 dj 1 L2 0.030560 - 59 H22 21.944 33.388 51.847 dk 1 L2 0.071309 - 60 H23 19.545 30.554 53.966 dl 1 L2 0.149308 - 61 H24 18.817 30.184 51.660 dm 1 L2 0.152159 - 62 H25 17.565 28.159 51.052 dn 1 L2 0.152919 - 63 H26 17.761 26.795 55.113 do 1 L2 0.171198 -@BOND - 1 1 2 2 - 2 2 3 1 - 3 2 7 1 - 4 3 4 2 - 5 3 38 1 - 6 4 5 1 - 7 4 39 1 - 8 5 6 2 - 9 5 30 1 - 10 6 7 1 - 11 7 8 1 - 12 8 9 1 - 13 8 40 1 - 14 8 41 1 - 15 9 10 2 - 16 9 14 1 - 17 10 11 1 - 18 10 42 1 - 19 11 12 2 - 20 11 43 1 - 21 12 13 1 - 22 12 44 1 - 23 13 14 2 - 24 13 15 1 - 25 14 45 1 - 26 15 16 2 - 27 15 29 1 - 28 16 17 1 - 29 17 18 2 - 30 17 46 1 - 31 18 19 1 - 32 18 28 1 - 33 19 20 1 - 34 20 21 1 - 35 20 47 1 - 36 20 48 1 - 37 21 22 1 - 38 21 49 1 - 39 21 50 1 - 40 22 23 1 - 41 22 27 1 - 42 23 24 1 - 43 23 51 1 - 44 23 52 1 - 45 24 25 1 - 46 24 53 1 - 47 24 54 1 - 48 25 26 1 - 49 26 27 1 - 50 26 55 1 - 51 26 56 1 - 52 27 57 1 - 53 27 58 1 - 54 28 29 2 - 55 28 59 1 - 56 30 31 2 - 57 30 35 1 - 58 31 32 1 - 59 31 60 1 - 60 32 33 2 - 61 32 61 1 - 62 33 34 1 - 63 33 62 1 - 64 34 35 2 - 65 34 36 1 - 66 35 63 1 - 67 36 37 3 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/leaprc_header deleted file mode 100644 index e83bbbf..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/leaprc_header +++ /dev/null @@ -1,66 +0,0 @@ -addAtomTypes { - { "aa" "O" "sp2" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "N" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp3" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "N" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "O" "sp3" } - { "bc" "C" "sp3" } - { "bd" "C" "sp3" } - { "bf" "N" "sp3" } - { "bg" "C" "sp3" } - { "bh" "C" "sp3" } - { "bj" "O" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "C" "sp2" } - { "bn" "N" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp2" } - { "bt" "C" "sp2" } - { "bu" "C" "sp2" } - { "bv" "C" "sp" } - { "bw" "N" "sp" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/ligand.ac deleted file mode 100644 index a1b783d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/ligand.ac +++ /dev/null @@ -1,132 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H26 C28 N6 O3 -ATOM 1 O1 MOL 1 20.627 29.526 59.940 0.000000 o -ATOM 2 C1 MOL 1 20.183 29.365 58.800 0.000000 c -ATOM 3 C2 MOL 1 19.851 28.046 58.290 0.000000 cc -ATOM 4 C3 MOL 1 19.375 27.849 57.040 0.000000 cd -ATOM 5 C4 MOL 1 19.177 28.953 56.118 0.000000 cd -ATOM 6 N1 MOL 1 19.450 30.137 56.571 0.000000 nc -ATOM 7 N2 MOL 1 19.929 30.353 57.869 0.000000 n -ATOM 8 C5 MOL 1 20.227 31.754 58.220 0.000000 c3 -ATOM 9 C6 MOL 1 21.634 32.220 57.830 0.000000 ca -ATOM 10 C7 MOL 1 22.656 32.234 58.776 0.000000 ca -ATOM 11 C8 MOL 1 23.925 32.695 58.430 0.000000 ca -ATOM 12 C9 MOL 1 24.181 33.126 57.129 0.000000 ca -ATOM 13 C10 MOL 1 23.180 33.119 56.146 0.000000 cp -ATOM 14 C11 MOL 1 21.898 32.676 56.534 0.000000 ca -ATOM 15 C12 MOL 1 23.487 33.489 54.719 0.000000 cp -ATOM 16 N3 MOL 1 24.773 33.794 54.376 0.000000 nb -ATOM 17 C13 MOL 1 25.046 33.926 53.047 0.000000 ca -ATOM 18 C14 MOL 1 24.079 33.751 52.053 0.000000 ca -ATOM 19 O2 MOL 1 24.462 33.804 50.721 0.000000 os -ATOM 20 C15 MOL 1 23.517 33.565 49.667 0.000000 c3 -ATOM 21 C16 MOL 1 22.820 32.176 49.707 0.000000 c3 -ATOM 22 N4 MOL 1 23.141 31.320 48.562 0.000000 n3 -ATOM 23 C17 MOL 1 22.218 30.178 48.505 0.000000 c3 -ATOM 24 C18 MOL 1 22.569 29.246 47.324 0.000000 c3 -ATOM 25 O3 MOL 1 23.928 28.825 47.394 0.000000 os -ATOM 26 C19 MOL 1 24.850 29.910 47.454 0.000000 c3 -ATOM 27 C20 MOL 1 24.532 30.852 48.632 0.000000 c3 -ATOM 28 C21 MOL 1 22.776 33.518 52.515 0.000000 ca -ATOM 29 N5 MOL 1 22.465 33.379 53.827 0.000000 nb -ATOM 30 C22 MOL 1 18.703 28.710 54.736 0.000000 ca -ATOM 31 C23 MOL 1 18.990 29.655 53.735 0.000000 ca -ATOM 32 C24 MOL 1 18.580 29.453 52.420 0.000000 ca -ATOM 33 C25 MOL 1 17.871 28.303 52.079 0.000000 ca -ATOM 34 C26 MOL 1 17.575 27.349 53.053 0.000000 ca -ATOM 35 C27 MOL 1 17.998 27.547 54.373 0.000000 ca -ATOM 36 C28 MOL 1 16.835 26.153 52.679 0.000000 cg -ATOM 37 N6 MOL 1 16.247 25.203 52.374 0.000000 n1 -ATOM 38 H1 MOL 1 20.005 27.198 58.941 0.000000 ha -ATOM 39 H2 MOL 1 19.175 26.827 56.747 0.000000 ha -ATOM 40 H3 MOL 1 20.062 31.942 59.283 0.000000 h1 -ATOM 41 H4 MOL 1 19.500 32.401 57.726 0.000000 h1 -ATOM 42 H5 MOL 1 22.470 31.895 59.784 0.000000 ha -ATOM 43 H6 MOL 1 24.716 32.708 59.165 0.000000 ha -ATOM 44 H7 MOL 1 25.181 33.458 56.889 0.000000 ha -ATOM 45 H8 MOL 1 21.094 32.645 55.812 0.000000 ha -ATOM 46 H9 MOL 1 26.073 34.125 52.775 0.000000 h4 -ATOM 47 H10 MOL 1 24.062 33.689 48.729 0.000000 h1 -ATOM 48 H11 MOL 1 22.768 34.354 49.629 0.000000 h1 -ATOM 49 H12 MOL 1 21.745 32.345 49.737 0.000000 h1 -ATOM 50 H13 MOL 1 23.071 31.643 50.626 0.000000 h1 -ATOM 51 H14 MOL 1 22.239 29.609 49.436 0.000000 h1 -ATOM 52 H15 MOL 1 21.194 30.535 48.386 0.000000 h1 -ATOM 53 H16 MOL 1 21.928 28.364 47.341 0.000000 h1 -ATOM 54 H17 MOL 1 22.376 29.743 46.370 0.000000 h1 -ATOM 55 H18 MOL 1 25.851 29.505 47.570 0.000000 h1 -ATOM 56 H19 MOL 1 24.853 30.460 46.511 0.000000 h1 -ATOM 57 H20 MOL 1 24.714 30.337 49.575 0.000000 h1 -ATOM 58 H21 MOL 1 25.220 31.699 48.608 0.000000 h1 -ATOM 59 H22 MOL 1 21.944 33.388 51.847 0.000000 h4 -ATOM 60 H23 MOL 1 19.545 30.554 53.966 0.000000 ha -ATOM 61 H24 MOL 1 18.817 30.184 51.660 0.000000 ha -ATOM 62 H25 MOL 1 17.565 28.159 51.052 0.000000 ha -ATOM 63 H26 MOL 1 17.761 26.795 55.113 0.000000 ha -BOND 1 1 2 2 O1 C1 -BOND 2 2 3 1 C1 C2 -BOND 3 2 7 1 C1 N2 -BOND 4 3 4 2 C2 C3 -BOND 5 3 38 1 C2 H1 -BOND 6 4 5 1 C3 C4 -BOND 7 4 39 1 C3 H2 -BOND 8 5 6 2 C4 N1 -BOND 9 5 30 1 C4 C22 -BOND 10 6 7 1 N1 N2 -BOND 11 7 8 1 N2 C5 -BOND 12 8 9 1 C5 C6 -BOND 13 8 40 1 C5 H3 -BOND 14 8 41 1 C5 H4 -BOND 15 9 10 7 C6 C7 -BOND 16 9 14 8 C6 C11 -BOND 17 10 11 8 C7 C8 -BOND 18 10 42 1 C7 H5 -BOND 19 11 12 7 C8 C9 -BOND 20 11 43 1 C8 H6 -BOND 21 12 13 8 C9 C10 -BOND 22 12 44 1 C9 H7 -BOND 23 13 14 7 C10 C11 -BOND 24 13 15 1 C10 C12 -BOND 25 14 45 1 C11 H8 -BOND 26 15 16 7 C12 N3 -BOND 27 15 29 8 C12 N5 -BOND 28 16 17 8 N3 C13 -BOND 29 17 18 7 C13 C14 -BOND 30 17 46 1 C13 H9 -BOND 31 18 19 1 C14 O2 -BOND 32 18 28 8 C14 C21 -BOND 33 19 20 1 O2 C15 -BOND 34 20 21 1 C15 C16 -BOND 35 20 47 1 C15 H10 -BOND 36 20 48 1 C15 H11 -BOND 37 21 22 1 C16 N4 -BOND 38 21 49 1 C16 H12 -BOND 39 21 50 1 C16 H13 -BOND 40 22 23 1 N4 C17 -BOND 41 22 27 1 N4 C20 -BOND 42 23 24 1 C17 C18 -BOND 43 23 51 1 C17 H14 -BOND 44 23 52 1 C17 H15 -BOND 45 24 25 1 C18 O3 -BOND 46 24 53 1 C18 H16 -BOND 47 24 54 1 C18 H17 -BOND 48 25 26 1 O3 C19 -BOND 49 26 27 1 C19 C20 -BOND 50 26 55 1 C19 H18 -BOND 51 26 56 1 C19 H19 -BOND 52 27 57 1 C20 H20 -BOND 53 27 58 1 C20 H21 -BOND 54 28 29 7 C21 N5 -BOND 55 28 59 1 C21 H22 -BOND 56 30 31 7 C22 C23 -BOND 57 30 35 8 C22 C27 -BOND 58 31 32 8 C23 C24 -BOND 59 31 60 1 C23 H23 -BOND 60 32 33 7 C24 C25 -BOND 61 32 61 1 C24 H24 -BOND 62 33 34 8 C25 C26 -BOND 63 33 62 1 C25 H25 -BOND 64 34 35 7 C26 C27 -BOND 65 34 36 1 C26 C28 -BOND 66 35 63 1 C27 H26 -BOND 67 36 37 3 C28 N6 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/ligand.stxff deleted file mode 100644 index d148660..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/ligand.stxff +++ /dev/null @@ -1,183 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype n3 LJ12_6 14.010 3.3651 0.0858 gaff nan nan -atomtype cg LJ12_6 12.010 3.4790 0.1596 gaff nan nan -atomtype n1 LJ12_6 14.010 3.2735 0.1098 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 n3 harmonic 1.465 261.20 gaff nan nan -bondterm ca cg harmonic 1.433 334.10 gaff nan nan -bondterm cg n1 harmonic 1.157 879.30 gaff nan nan - -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm nb cp nb harmonic 125.790 110.000 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm c3 c3 n3 harmonic 111.040 83.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 n3 c3 harmonic 112.350 65.700 gaff nan nan -angleterm h1 c3 n3 harmonic 109.880 61.200 gaff nan nan -angleterm c3 os c3 harmonic 112.480 66.300 gaff nan nan -angleterm ca ca cg harmonic 120.270 67.800 gaff nan nan -angleterm ca cg n1 harmonic 179.490 74.300 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm nb cp nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm nb ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm h4 ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 n3 c3 amber 0.0000 0.2800 0.5800 0.0000 gaff nan nan -dihedralterm h1 c3 n3 c3 amber 0.0000 0.0000 0.2250 0.0000 gaff nan nan -dihedralterm h1 c3 c3 n3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os c3 amber 0.0000 -1.0000 0.2400 0.0000 gaff nan nan -dihedralterm h1 c3 os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cg amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cg n1 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cg ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm cc n c o amber 10.5 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm cp nb cp nb amber 10.5 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cg amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum.frcmod deleted file mode 100644 index 699052d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum.frcmod +++ /dev/null @@ -1,511 +0,0 @@ -Force Field parameters of QWPIOCUTERMEOV-UHFFFAOYSA-N from ffengine -MASS -aa 15.999 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 14.007 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 14.007 -bg 12.011 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 12.011 -bu 12.011 -bv 12.011 -bw 14.007 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 652.600 1.218 -ab-ad 295.400 1.468 -ab-ai 356.200 1.379 -ad-ae 416.100 1.373 -ad-bx 400.100 1.084 -ae-af 340.200 1.428 -ae-by 400.100 1.084 -af-ah 450.700 1.317 -af-bo 308.200 1.456 -ah-ai 295.900 1.360 -ai-aj 263.800 1.462 -aj-ak 250.300 1.516 -aj-bz 375.900 1.097 -aj-cb 375.900 1.097 -ak-an 378.600 1.398 -ak-av 378.600 1.398 -an-ao 378.600 1.398 -an-ci 395.700 1.086 -ao-ap 378.600 1.398 -ao-cj 395.700 1.086 -ap-aq 368.400 1.406 -ap-ck 395.700 1.086 -aq-av 368.400 1.406 -aq-aw 277.600 1.485 -av-cm 395.700 1.086 -aw-ax 414.700 1.339 -aw-bn 414.700 1.339 -ax-ay 414.200 1.339 -ay-az 378.600 1.398 -ay-cn 390.100 1.089 -az-bb 357.500 1.370 -az-bm 378.600 1.398 -bb-bc 284.800 1.432 -bc-bd 232.500 1.538 -bc-ct 375.900 1.097 -bc-cw 375.900 1.097 -bd-bf 261.200 1.465 -bd-da 375.900 1.097 -bd-db 375.900 1.097 -bf-bg 261.200 1.465 -bf-bl 261.200 1.465 -bg-bh 232.500 1.538 -bg-dc 375.900 1.097 -bg-dd 375.900 1.097 -bh-bj 284.800 1.432 -bh-de 375.900 1.097 -bh-df 375.900 1.097 -bj-bk 284.800 1.432 -bk-bl 232.500 1.538 -bk-dg 375.900 1.097 -bk-dh 375.900 1.097 -bl-di 375.900 1.097 -bl-dj 375.900 1.097 -bm-bn 414.200 1.339 -bm-dk 390.100 1.089 -bo-bp 378.600 1.398 -bo-bu 378.600 1.398 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-bs 378.600 1.398 -bq-dm 395.700 1.086 -bs-bt 378.600 1.398 -bs-dn 395.700 1.086 -bt-bu 378.600 1.398 -bt-bv 334.100 1.433 -bu-do 395.700 1.086 -bv-bw 879.300 1.157 - -ANGLE -aa-ab-ad 86.700 123.930 -aa-ab-ai 113.800 123.050 -ab-ad-ae 67.200 121.350 -ab-ad-bx 47.400 116.640 -ab-ai-ah 83.500 124.860 -ab-ai-aj 65.300 120.690 -ad-ab-ai 87.100 112.700 -ad-ae-af 70.300 114.190 -ad-ae-by 49.000 121.760 -ae-ad-bx 49.000 121.760 -ae-af-ah 90.300 112.560 -ae-af-bo 69.300 111.040 -af-ae-by 47.600 121.070 -af-ah-ai 88.100 117.190 -af-bo-bp 67.100 120.790 -af-bo-bu 67.100 120.790 -ah-af-bo 85.300 123.240 -ah-ai-aj 84.100 115.280 -ai-aj-ak 83.500 112.380 -ai-aj-bz 61.500 108.880 -ai-aj-cb 61.500 108.880 -aj-ak-an 65.600 120.770 -aj-ak-av 65.600 120.770 -ak-aj-bz 47.500 109.560 -ak-aj-cb 47.500 109.560 -ak-an-ao 68.800 120.020 -ak-an-ci 48.700 119.880 -ak-av-aq 68.400 120.690 -ak-av-cm 48.700 119.880 -an-ak-av 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-cj 48.700 119.880 -ao-an-ci 48.700 119.880 -ao-ap-aq 68.400 120.690 -ao-ap-ck 48.700 119.880 -ap-ao-cj 48.700 119.880 -ap-aq-av 68.900 118.380 -ap-aq-aw 66.100 121.110 -aq-ap-ck 48.500 119.860 -aq-av-cm 48.500 119.860 -aq-aw-ax 86.100 116.610 -aq-aw-bn 86.100 116.610 -av-aq-aw 66.100 121.110 -aw-ax-ay 70.100 118.050 -aw-bn-bm 70.100 118.050 -ax-aw-bn 110.000 125.790 -ax-ay-az 86.800 122.940 -ax-ay-cn 64.100 116.030 -ay-az-bb 87.300 119.200 -ay-az-bm 68.800 120.020 -az-ay-cn 48.600 120.340 -az-bb-bc 66.100 117.960 -az-bm-bn 86.800 122.940 -az-bm-dk 48.600 120.340 -bb-az-bm 87.300 119.200 -bb-bc-bd 85.300 107.970 -bb-bc-ct 62.400 109.780 -bb-bc-cw 62.400 109.780 -bc-bd-bf 83.300 111.040 -bc-bd-da 46.900 109.560 -bc-bd-db 46.900 109.560 -bd-bc-ct 46.900 109.560 -bd-bc-cw 46.900 109.560 -bd-bf-bg 65.700 112.350 -bd-bf-bl 65.700 112.350 -bf-bd-da 61.200 109.880 -bf-bd-db 61.200 109.880 -bf-bg-bh 83.300 111.040 -bf-bg-dc 61.200 109.880 -bf-bg-dd 61.200 109.880 -bf-bl-bk 83.300 111.040 -bf-bl-di 61.200 109.880 -bf-bl-dj 61.200 109.880 -bg-bf-bl 65.700 112.350 -bg-bh-bj 85.300 107.970 -bg-bh-de 46.900 109.560 -bg-bh-df 46.900 109.560 -bh-bg-dc 46.900 109.560 -bh-bg-dd 46.900 109.560 -bh-bj-bk 66.300 112.480 -bj-bh-de 62.400 109.780 -bj-bh-df 62.400 109.780 -bj-bk-bl 85.300 107.970 -bj-bk-dg 62.400 109.780 -bj-bk-dh 62.400 109.780 -bk-bl-di 46.900 109.560 -bk-bl-dj 46.900 109.560 -bl-bk-dg 46.900 109.560 -bl-bk-dh 46.900 109.560 -bn-bm-dk 64.100 116.030 -bo-bp-bq 68.800 120.020 -bo-bp-dl 48.700 119.880 -bo-bu-bt 68.800 120.020 -bo-bu-do 48.700 119.880 -bp-bo-bu 68.800 120.020 -bp-bq-bs 68.800 120.020 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bq-bs-bt 68.800 120.020 -bq-bs-dn 48.700 119.880 -bs-bq-dm 48.700 119.880 -bs-bt-bu 68.800 120.020 -bs-bt-bv 67.800 120.270 -bt-bs-dn 48.700 119.880 -bt-bu-do 48.700 119.880 -bt-bv-bw 74.300 179.490 -bu-bt-bv 67.800 120.270 -bz-aj-cb 38.800 108.460 -ct-bc-cw 38.800 108.460 -da-bd-db 38.800 108.460 -dc-bg-dd 38.800 108.460 -de-bh-df 38.800 108.460 -dg-bk-dh 38.800 108.460 -di-bl-dj 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-aj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-aj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bo-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bo-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bo-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bo-bu 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bo 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-av-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-av-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-av-aq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-av-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-aw-ax 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-aw-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aw-ax-ay 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-aw-bn-bm 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-ak-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-ak-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-aw-ax 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-aw-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-aq-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bn-bm-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bn-bm-dk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bn-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-da 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dc 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dd 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bk 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bk 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-di 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-dj 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bl-bk-bj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bl-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bl-bk-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-da 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-db 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bk 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bk 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-di 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-dj 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dg 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dh 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dc 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-di 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-de 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-df 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bd-da 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bd-db 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dc 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dd 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-az-ay-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-af-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bu-bt-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bu-bt-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bv-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bv-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bt-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bt-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ao-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bc-bd-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bc-bd-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bc-bd-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bc-bd-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bg-bh-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bg-bh-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bg-bh-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bg-bh-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bk-bl-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bk-bl-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bk-bl-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bk-bl-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dl-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dm-bq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-by 1.100000 180.000 2.0 -ae-ah-af-bo 1.100000 180.000 2.0 -ab-ah-ai-aj 1.100000 180.000 2.0 -aj-an-ak-av 1.100000 180.000 2.0 -ak-ao-an-ci 1.100000 180.000 2.0 -an-ap-ao-cj 1.100000 180.000 2.0 -ao-aq-ap-ck 1.100000 180.000 2.0 -ap-av-aq-aw 1.100000 180.000 2.0 -ak-aq-av-cm 1.100000 180.000 2.0 -aq-ax-aw-bn 10.500000 180.000 2.0 -ax-az-ay-cn 1.100000 180.000 2.0 -ay-bb-az-bm 1.100000 180.000 2.0 -az-bn-bm-dk 1.100000 180.000 2.0 -af-bp-bo-bu 1.100000 180.000 2.0 -bo-bq-bp-dl 1.100000 180.000 2.0 -bp-bs-bq-dm 1.100000 180.000 2.0 -bq-bt-bs-dn 1.100000 180.000 2.0 -bs-bu-bt-bv 1.100000 180.000 2.0 -bo-bt-bu-do 1.100000 180.000 2.0 - -NONB -aa 1.71069 0.14630 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.78522 0.16360 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.77130 0.07260 -bc 1.90689 0.10780 -bd 1.90689 0.10780 -bf 1.88860 0.08580 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.77130 0.07260 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.86059 0.09880 -bn 1.89931 0.09410 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.95252 0.15960 -bw 1.83719 0.10980 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.42350 0.01610 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.42350 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum.mol2 deleted file mode 100644 index 419090a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum.mol2 +++ /dev/null @@ -1,139 +0,0 @@ -@MOLECULE -LIG -63 67 -SMALL -USER_CHARGES -@ATOM - 1 O1 20.627 29.526 59.940 aa 1 LIG -0.642917 - 2 C1 20.183 29.365 58.800 ab 1 LIG 0.587834 - 3 C2 19.851 28.046 58.290 ad 1 LIG -0.192577 - 4 C3 19.375 27.849 57.040 ae 1 LIG -0.098319 - 5 C4 19.177 28.953 56.118 af 1 LIG 0.208874 - 6 N1 19.450 30.137 56.571 ah 1 LIG -0.394752 - 7 N2 19.929 30.353 57.869 ai 1 LIG 0.043546 - 8 C5 20.227 31.754 58.220 aj 1 LIG 0.030244 - 9 C6 21.634 32.220 57.830 ak 1 LIG 0.087846 - 10 C7 22.656 32.234 58.776 an 1 LIG -0.191530 - 11 C8 23.925 32.695 58.430 ao 1 LIG -0.135905 - 12 C9 24.181 33.126 57.129 ap 1 LIG -0.166613 - 13 C10 23.180 33.119 56.146 aq 1 LIG -0.021092 - 14 C11 21.898 32.676 56.534 av 1 LIG -0.225905 - 15 C12 23.487 33.489 54.719 aw 1 LIG 0.589746 - 16 N3 24.773 33.794 54.376 ax 1 LIG -0.539934 - 17 C13 25.046 33.926 53.047 ay 1 LIG 0.193586 - 18 C14 24.079 33.751 52.053 az 1 LIG 0.094531 - 19 O2 24.462 33.804 50.721 bb 1 LIG -0.394709 - 20 C15 23.517 33.565 49.667 bc 1 LIG 0.215283 - 21 C16 22.820 32.176 49.707 bd 1 LIG 0.191152 - 22 N4 23.141 31.320 48.562 bf 1 LIG -0.857430 - 23 C17 22.218 30.178 48.505 bg 1 LIG 0.203161 - 24 C18 22.569 29.246 47.324 bh 1 LIG 0.216211 - 25 O3 23.928 28.825 47.394 bj 1 LIG -0.463202 - 26 C19 24.850 29.910 47.454 bk 1 LIG 0.216211 - 27 C20 24.532 30.852 48.632 bl 1 LIG 0.203161 - 28 C21 22.776 33.518 52.515 bm 1 LIG 0.193586 - 29 N5 22.465 33.379 53.827 bn 1 LIG -0.539934 - 30 C22 18.703 28.710 54.736 bo 1 LIG 0.114160 - 31 C23 18.990 29.655 53.735 bp 1 LIG -0.184517 - 32 C24 18.580 29.453 52.420 bq 1 LIG -0.132110 - 33 C25 17.871 28.303 52.079 bs 1 LIG -0.176961 - 34 C26 17.575 27.349 53.053 bt 1 LIG 0.184669 - 35 C27 17.998 27.547 54.373 bu 1 LIG -0.230384 - 36 C28 16.835 26.153 52.679 bv 1 LIG 0.216403 - 37 N6 16.247 25.203 52.374 bw 1 LIG -0.391527 - 38 H1 20.005 27.198 58.941 bx 1 LIG 0.137671 - 39 H2 19.175 26.827 56.747 by 1 LIG 0.115248 - 40 H3 20.062 31.942 59.283 bz 1 LIG 0.080606 - 41 H4 19.500 32.401 57.726 cb 1 LIG 0.080606 - 42 H5 22.470 31.895 59.784 ci 1 LIG 0.146688 - 43 H6 24.716 32.708 59.165 cj 1 LIG 0.148669 - 44 H7 25.181 33.458 56.889 ck 1 LIG 0.165257 - 45 H8 21.094 32.645 55.812 cm 1 LIG 0.195224 - 46 H9 26.073 34.125 52.775 cn 1 LIG 0.071309 - 47 H10 24.062 33.689 48.729 ct 1 LIG 0.019359 - 48 H11 22.768 34.354 49.629 cw 1 LIG 0.019359 - 49 H12 21.745 32.345 49.737 da 1 LIG 0.053530 - 50 H13 23.071 31.643 50.626 db 1 LIG 0.053530 - 51 H14 22.239 29.609 49.436 dc 1 LIG 0.030560 - 52 H15 21.194 30.535 48.386 dd 1 LIG 0.030560 - 53 H16 21.928 28.364 47.341 de 1 LIG 0.020980 - 54 H17 22.376 29.743 46.370 df 1 LIG 0.020980 - 55 H18 25.851 29.505 47.570 dg 1 LIG 0.020980 - 56 H19 24.853 30.460 46.511 dh 1 LIG 0.020980 - 57 H20 24.714 30.337 49.575 di 1 LIG 0.030560 - 58 H21 25.220 31.699 48.608 dj 1 LIG 0.030560 - 59 H22 21.944 33.388 51.847 dk 1 LIG 0.071309 - 60 H23 19.545 30.554 53.966 dl 1 LIG 0.149308 - 61 H24 18.817 30.184 51.660 dm 1 LIG 0.152159 - 62 H25 17.565 28.159 51.052 dn 1 LIG 0.152919 - 63 H26 17.761 26.795 55.113 do 1 LIG 0.171198 -@BOND - 1 1 2 2 - 2 2 3 1 - 3 2 7 1 - 4 3 4 2 - 5 3 38 1 - 6 4 5 1 - 7 4 39 1 - 8 5 6 2 - 9 5 30 1 - 10 6 7 1 - 11 7 8 1 - 12 8 9 1 - 13 8 40 1 - 14 8 41 1 - 15 9 10 2 - 16 9 14 1 - 17 10 11 1 - 18 10 42 1 - 19 11 12 2 - 20 11 43 1 - 21 12 13 1 - 22 12 44 1 - 23 13 14 2 - 24 13 15 1 - 25 14 45 1 - 26 15 16 2 - 27 15 29 1 - 28 16 17 1 - 29 17 18 2 - 30 17 46 1 - 31 18 19 1 - 32 18 28 1 - 33 19 20 1 - 34 20 21 1 - 35 20 47 1 - 36 20 48 1 - 37 21 22 1 - 38 21 49 1 - 39 21 50 1 - 40 22 23 1 - 41 22 27 1 - 42 23 24 1 - 43 23 51 1 - 44 23 52 1 - 45 24 25 1 - 46 24 53 1 - 47 24 54 1 - 48 25 26 1 - 49 26 27 1 - 50 26 55 1 - 51 26 56 1 - 52 27 57 1 - 53 27 58 1 - 54 28 29 2 - 55 28 59 1 - 56 30 31 2 - 57 30 35 1 - 58 31 32 1 - 59 31 60 1 - 60 32 33 2 - 61 32 61 1 - 62 33 34 1 - 63 33 62 1 - 64 34 35 2 - 65 34 36 1 - 66 35 63 1 - 67 36 37 3 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum_gaff.frcmod deleted file mode 100644 index 699052d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum_gaff.frcmod +++ /dev/null @@ -1,511 +0,0 @@ -Force Field parameters of QWPIOCUTERMEOV-UHFFFAOYSA-N from ffengine -MASS -aa 15.999 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 14.007 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 15.999 -bc 12.011 -bd 12.011 -bf 14.007 -bg 12.011 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 12.011 -bu 12.011 -bv 12.011 -bw 14.007 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 652.600 1.218 -ab-ad 295.400 1.468 -ab-ai 356.200 1.379 -ad-ae 416.100 1.373 -ad-bx 400.100 1.084 -ae-af 340.200 1.428 -ae-by 400.100 1.084 -af-ah 450.700 1.317 -af-bo 308.200 1.456 -ah-ai 295.900 1.360 -ai-aj 263.800 1.462 -aj-ak 250.300 1.516 -aj-bz 375.900 1.097 -aj-cb 375.900 1.097 -ak-an 378.600 1.398 -ak-av 378.600 1.398 -an-ao 378.600 1.398 -an-ci 395.700 1.086 -ao-ap 378.600 1.398 -ao-cj 395.700 1.086 -ap-aq 368.400 1.406 -ap-ck 395.700 1.086 -aq-av 368.400 1.406 -aq-aw 277.600 1.485 -av-cm 395.700 1.086 -aw-ax 414.700 1.339 -aw-bn 414.700 1.339 -ax-ay 414.200 1.339 -ay-az 378.600 1.398 -ay-cn 390.100 1.089 -az-bb 357.500 1.370 -az-bm 378.600 1.398 -bb-bc 284.800 1.432 -bc-bd 232.500 1.538 -bc-ct 375.900 1.097 -bc-cw 375.900 1.097 -bd-bf 261.200 1.465 -bd-da 375.900 1.097 -bd-db 375.900 1.097 -bf-bg 261.200 1.465 -bf-bl 261.200 1.465 -bg-bh 232.500 1.538 -bg-dc 375.900 1.097 -bg-dd 375.900 1.097 -bh-bj 284.800 1.432 -bh-de 375.900 1.097 -bh-df 375.900 1.097 -bj-bk 284.800 1.432 -bk-bl 232.500 1.538 -bk-dg 375.900 1.097 -bk-dh 375.900 1.097 -bl-di 375.900 1.097 -bl-dj 375.900 1.097 -bm-bn 414.200 1.339 -bm-dk 390.100 1.089 -bo-bp 378.600 1.398 -bo-bu 378.600 1.398 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-bs 378.600 1.398 -bq-dm 395.700 1.086 -bs-bt 378.600 1.398 -bs-dn 395.700 1.086 -bt-bu 378.600 1.398 -bt-bv 334.100 1.433 -bu-do 395.700 1.086 -bv-bw 879.300 1.157 - -ANGLE -aa-ab-ad 86.700 123.930 -aa-ab-ai 113.800 123.050 -ab-ad-ae 67.200 121.350 -ab-ad-bx 47.400 116.640 -ab-ai-ah 83.500 124.860 -ab-ai-aj 65.300 120.690 -ad-ab-ai 87.100 112.700 -ad-ae-af 70.300 114.190 -ad-ae-by 49.000 121.760 -ae-ad-bx 49.000 121.760 -ae-af-ah 90.300 112.560 -ae-af-bo 69.300 111.040 -af-ae-by 47.600 121.070 -af-ah-ai 88.100 117.190 -af-bo-bp 67.100 120.790 -af-bo-bu 67.100 120.790 -ah-af-bo 85.300 123.240 -ah-ai-aj 84.100 115.280 -ai-aj-ak 83.500 112.380 -ai-aj-bz 61.500 108.880 -ai-aj-cb 61.500 108.880 -aj-ak-an 65.600 120.770 -aj-ak-av 65.600 120.770 -ak-aj-bz 47.500 109.560 -ak-aj-cb 47.500 109.560 -ak-an-ao 68.800 120.020 -ak-an-ci 48.700 119.880 -ak-av-aq 68.400 120.690 -ak-av-cm 48.700 119.880 -an-ak-av 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-cj 48.700 119.880 -ao-an-ci 48.700 119.880 -ao-ap-aq 68.400 120.690 -ao-ap-ck 48.700 119.880 -ap-ao-cj 48.700 119.880 -ap-aq-av 68.900 118.380 -ap-aq-aw 66.100 121.110 -aq-ap-ck 48.500 119.860 -aq-av-cm 48.500 119.860 -aq-aw-ax 86.100 116.610 -aq-aw-bn 86.100 116.610 -av-aq-aw 66.100 121.110 -aw-ax-ay 70.100 118.050 -aw-bn-bm 70.100 118.050 -ax-aw-bn 110.000 125.790 -ax-ay-az 86.800 122.940 -ax-ay-cn 64.100 116.030 -ay-az-bb 87.300 119.200 -ay-az-bm 68.800 120.020 -az-ay-cn 48.600 120.340 -az-bb-bc 66.100 117.960 -az-bm-bn 86.800 122.940 -az-bm-dk 48.600 120.340 -bb-az-bm 87.300 119.200 -bb-bc-bd 85.300 107.970 -bb-bc-ct 62.400 109.780 -bb-bc-cw 62.400 109.780 -bc-bd-bf 83.300 111.040 -bc-bd-da 46.900 109.560 -bc-bd-db 46.900 109.560 -bd-bc-ct 46.900 109.560 -bd-bc-cw 46.900 109.560 -bd-bf-bg 65.700 112.350 -bd-bf-bl 65.700 112.350 -bf-bd-da 61.200 109.880 -bf-bd-db 61.200 109.880 -bf-bg-bh 83.300 111.040 -bf-bg-dc 61.200 109.880 -bf-bg-dd 61.200 109.880 -bf-bl-bk 83.300 111.040 -bf-bl-di 61.200 109.880 -bf-bl-dj 61.200 109.880 -bg-bf-bl 65.700 112.350 -bg-bh-bj 85.300 107.970 -bg-bh-de 46.900 109.560 -bg-bh-df 46.900 109.560 -bh-bg-dc 46.900 109.560 -bh-bg-dd 46.900 109.560 -bh-bj-bk 66.300 112.480 -bj-bh-de 62.400 109.780 -bj-bh-df 62.400 109.780 -bj-bk-bl 85.300 107.970 -bj-bk-dg 62.400 109.780 -bj-bk-dh 62.400 109.780 -bk-bl-di 46.900 109.560 -bk-bl-dj 46.900 109.560 -bl-bk-dg 46.900 109.560 -bl-bk-dh 46.900 109.560 -bn-bm-dk 64.100 116.030 -bo-bp-bq 68.800 120.020 -bo-bp-dl 48.700 119.880 -bo-bu-bt 68.800 120.020 -bo-bu-do 48.700 119.880 -bp-bo-bu 68.800 120.020 -bp-bq-bs 68.800 120.020 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bq-bs-bt 68.800 120.020 -bq-bs-dn 48.700 119.880 -bs-bq-dm 48.700 119.880 -bs-bt-bu 68.800 120.020 -bs-bt-bv 67.800 120.270 -bt-bs-dn 48.700 119.880 -bt-bu-do 48.700 119.880 -bt-bv-bw 74.300 179.490 -bu-bt-bv 67.800 120.270 -bz-aj-cb 38.800 108.460 -ct-bc-cw 38.800 108.460 -da-bd-db 38.800 108.460 -dc-bg-dd 38.800 108.460 -de-bh-df 38.800 108.460 -dg-bk-dh 38.800 108.460 -di-bl-dj 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-aj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-aj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bo-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bo-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bo-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bo-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bo-bu 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bx 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bo 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-av-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-av-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-av-aq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-av-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-aw-ax 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-aw-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aw-ax-ay 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aq-aw-bn-bm 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-ak-aj-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-ak-aj-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-aw-ax 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-aw-bn 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-aq-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-aq-av-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bn-bm-az 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bn-bm-dk 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bn-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-da 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dc 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dd 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bk 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bk 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-di 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-dj 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bl-bk-bj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bl-bk-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bl-bk-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-da 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-db 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bk 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bk 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-di 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-dj 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 0.280000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 0.580000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dg 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dh 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dc 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dd 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-di 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dj 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-de 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-df 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bd-da 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bd-db 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dc 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dd 1 0.225000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-az-ay-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-af-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bu-bt-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bu-bt-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bv-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bv-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bt-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bt-bu-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ao-ap-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bc-bd-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bc-bd-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bc-bd-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bc-bd-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bg-bh-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bg-bh-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bg-bh-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bg-bh-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bk-bl-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bk-bl-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bk-bl-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bk-bl-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dl-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dm-bq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-by 1.100000 180.000 2.0 -ae-ah-af-bo 1.100000 180.000 2.0 -ab-ah-ai-aj 1.100000 180.000 2.0 -aj-an-ak-av 1.100000 180.000 2.0 -ak-ao-an-ci 1.100000 180.000 2.0 -an-ap-ao-cj 1.100000 180.000 2.0 -ao-aq-ap-ck 1.100000 180.000 2.0 -ap-av-aq-aw 1.100000 180.000 2.0 -ak-aq-av-cm 1.100000 180.000 2.0 -aq-ax-aw-bn 10.500000 180.000 2.0 -ax-az-ay-cn 1.100000 180.000 2.0 -ay-bb-az-bm 1.100000 180.000 2.0 -az-bn-bm-dk 1.100000 180.000 2.0 -af-bp-bo-bu 1.100000 180.000 2.0 -bo-bq-bp-dl 1.100000 180.000 2.0 -bp-bs-bq-dm 1.100000 180.000 2.0 -bq-bt-bs-dn 1.100000 180.000 2.0 -bs-bu-bt-bv 1.100000 180.000 2.0 -bo-bt-bu-do 1.100000 180.000 2.0 - -NONB -aa 1.71069 0.14630 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.89931 0.09410 -ai 1.78522 0.16360 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.77130 0.07260 -bc 1.90689 0.10780 -bd 1.90689 0.10780 -bf 1.88860 0.08580 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.77130 0.07260 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.86059 0.09880 -bn 1.89931 0.09410 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.95252 0.15960 -bw 1.83719 0.10980 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.42350 0.01610 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.42350 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 1.47351 0.01610 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum_stxat.mol2 deleted file mode 100644 index 4d59510..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum_stxat.mol2 +++ /dev/null @@ -1,139 +0,0 @@ -@MOLECULE -LIG -63 67 -SMALL -USER_CHARGES -@ATOM - 1 O1 20.627 29.526 59.940 o 1 LIG -0.642917 - 2 C1 20.183 29.365 58.800 c 1 LIG 0.587834 - 3 C2 19.851 28.046 58.290 cc 1 LIG -0.192577 - 4 C3 19.375 27.849 57.040 cd 1 LIG -0.098319 - 5 C4 19.177 28.953 56.118 cd 1 LIG 0.208874 - 6 N1 19.450 30.137 56.571 nc 1 LIG -0.394752 - 7 N2 19.929 30.353 57.869 n 1 LIG 0.043546 - 8 C5 20.227 31.754 58.220 c3 1 LIG 0.030244 - 9 C6 21.634 32.220 57.830 ca 1 LIG 0.087846 - 10 C7 22.656 32.234 58.776 ca 1 LIG -0.191530 - 11 C8 23.925 32.695 58.430 ca 1 LIG -0.135905 - 12 C9 24.181 33.126 57.129 ca 1 LIG -0.166613 - 13 C10 23.180 33.119 56.146 cp 1 LIG -0.021092 - 14 C11 21.898 32.676 56.534 ca 1 LIG -0.225905 - 15 C12 23.487 33.489 54.719 cp 1 LIG 0.589746 - 16 N3 24.773 33.794 54.376 nb 1 LIG -0.539934 - 17 C13 25.046 33.926 53.047 ca 1 LIG 0.193586 - 18 C14 24.079 33.751 52.053 ca 1 LIG 0.094531 - 19 O2 24.462 33.804 50.721 os 1 LIG -0.394709 - 20 C15 23.517 33.565 49.667 c3 1 LIG 0.215283 - 21 C16 22.820 32.176 49.707 c3 1 LIG 0.191152 - 22 N4 23.141 31.320 48.562 n3 1 LIG -0.857430 - 23 C17 22.218 30.178 48.505 c3 1 LIG 0.203161 - 24 C18 22.569 29.246 47.324 c3 1 LIG 0.216211 - 25 O3 23.928 28.825 47.394 os 1 LIG -0.463202 - 26 C19 24.850 29.910 47.454 c3 1 LIG 0.216211 - 27 C20 24.532 30.852 48.632 c3 1 LIG 0.203161 - 28 C21 22.776 33.518 52.515 ca 1 LIG 0.193586 - 29 N5 22.465 33.379 53.827 nb 1 LIG -0.539934 - 30 C22 18.703 28.710 54.736 ca 1 LIG 0.114160 - 31 C23 18.990 29.655 53.735 ca 1 LIG -0.184517 - 32 C24 18.580 29.453 52.420 ca 1 LIG -0.132110 - 33 C25 17.871 28.303 52.079 ca 1 LIG -0.176961 - 34 C26 17.575 27.349 53.053 ca 1 LIG 0.184669 - 35 C27 17.998 27.547 54.373 ca 1 LIG -0.230384 - 36 C28 16.835 26.153 52.679 cg 1 LIG 0.216403 - 37 N6 16.247 25.203 52.374 n1 1 LIG -0.391527 - 38 H1 20.005 27.198 58.941 ha 1 LIG 0.137671 - 39 H2 19.175 26.827 56.747 ha 1 LIG 0.115248 - 40 H3 20.062 31.942 59.283 h1 1 LIG 0.080606 - 41 H4 19.500 32.401 57.726 h1 1 LIG 0.080606 - 42 H5 22.470 31.895 59.784 ha 1 LIG 0.146688 - 43 H6 24.716 32.708 59.165 ha 1 LIG 0.148669 - 44 H7 25.181 33.458 56.889 ha 1 LIG 0.165257 - 45 H8 21.094 32.645 55.812 ha 1 LIG 0.195224 - 46 H9 26.073 34.125 52.775 h4 1 LIG 0.071309 - 47 H10 24.062 33.689 48.729 h1 1 LIG 0.019359 - 48 H11 22.768 34.354 49.629 h1 1 LIG 0.019359 - 49 H12 21.745 32.345 49.737 h1 1 LIG 0.053530 - 50 H13 23.071 31.643 50.626 h1 1 LIG 0.053530 - 51 H14 22.239 29.609 49.436 h1 1 LIG 0.030560 - 52 H15 21.194 30.535 48.386 h1 1 LIG 0.030560 - 53 H16 21.928 28.364 47.341 h1 1 LIG 0.020980 - 54 H17 22.376 29.743 46.370 h1 1 LIG 0.020980 - 55 H18 25.851 29.505 47.570 h1 1 LIG 0.020980 - 56 H19 24.853 30.460 46.511 h1 1 LIG 0.020980 - 57 H20 24.714 30.337 49.575 h1 1 LIG 0.030560 - 58 H21 25.220 31.699 48.608 h1 1 LIG 0.030560 - 59 H22 21.944 33.388 51.847 h4 1 LIG 0.071309 - 60 H23 19.545 30.554 53.966 ha 1 LIG 0.149308 - 61 H24 18.817 30.184 51.660 ha 1 LIG 0.152159 - 62 H25 17.565 28.159 51.052 ha 1 LIG 0.152919 - 63 H26 17.761 26.795 55.113 ha 1 LIG 0.171198 -@BOND - 1 1 2 2 - 2 2 3 1 - 3 2 7 1 - 4 3 4 2 - 5 3 38 1 - 6 4 5 1 - 7 4 39 1 - 8 5 6 2 - 9 5 30 1 - 10 6 7 1 - 11 7 8 1 - 12 8 9 1 - 13 8 40 1 - 14 8 41 1 - 15 9 10 2 - 16 9 14 1 - 17 10 11 1 - 18 10 42 1 - 19 11 12 2 - 20 11 43 1 - 21 12 13 1 - 22 12 44 1 - 23 13 14 2 - 24 13 15 1 - 25 14 45 1 - 26 15 16 2 - 27 15 29 1 - 28 16 17 1 - 29 17 18 2 - 30 17 46 1 - 31 18 19 1 - 32 18 28 1 - 33 19 20 1 - 34 20 21 1 - 35 20 47 1 - 36 20 48 1 - 37 21 22 1 - 38 21 49 1 - 39 21 50 1 - 40 22 23 1 - 41 22 27 1 - 42 23 24 1 - 43 23 51 1 - 44 23 52 1 - 45 24 25 1 - 46 24 53 1 - 47 24 54 1 - 48 25 26 1 - 49 26 27 1 - 50 26 55 1 - 51 26 56 1 - 52 27 57 1 - 53 27 58 1 - 54 28 29 2 - 55 28 59 1 - 56 30 31 2 - 57 30 35 1 - 58 31 32 1 - 59 31 60 1 - 60 32 33 2 - 61 32 61 1 - 62 33 34 1 - 63 33 62 1 - 64 34 35 2 - 65 34 36 1 - 66 35 63 1 - 67 36 37 3 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum_sybyl.mol2 deleted file mode 100644 index af4817c..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402761-1/vacuum_sybyl.mol2 +++ /dev/null @@ -1,139 +0,0 @@ -@MOLECULE -LIG -63 67 -SMALL -USER_CHARGES -@ATOM - 1 O1 20.627 29.526 59.940 O.aa 1 LIG -0.642917 - 2 C1 20.183 29.365 58.800 C.ab 1 LIG 0.587834 - 3 C2 19.851 28.046 58.290 C.ad 1 LIG -0.192577 - 4 C3 19.375 27.849 57.040 C.ae 1 LIG -0.098319 - 5 C4 19.177 28.953 56.118 C.af 1 LIG 0.208874 - 6 N1 19.450 30.137 56.571 N.ah 1 LIG -0.394752 - 7 N2 19.929 30.353 57.869 N.ai 1 LIG 0.043546 - 8 C5 20.227 31.754 58.220 C.aj 1 LIG 0.030244 - 9 C6 21.634 32.220 57.830 C.ak 1 LIG 0.087846 - 10 C7 22.656 32.234 58.776 C.an 1 LIG -0.191530 - 11 C8 23.925 32.695 58.430 C.ao 1 LIG -0.135905 - 12 C9 24.181 33.126 57.129 C.ap 1 LIG -0.166613 - 13 C10 23.180 33.119 56.146 C.aq 1 LIG -0.021092 - 14 C11 21.898 32.676 56.534 C.av 1 LIG -0.225905 - 15 C12 23.487 33.489 54.719 C.aw 1 LIG 0.589746 - 16 N3 24.773 33.794 54.376 N.ax 1 LIG -0.539934 - 17 C13 25.046 33.926 53.047 C.ay 1 LIG 0.193586 - 18 C14 24.079 33.751 52.053 C.az 1 LIG 0.094531 - 19 O2 24.462 33.804 50.721 O.bb 1 LIG -0.394709 - 20 C15 23.517 33.565 49.667 C.bc 1 LIG 0.215283 - 21 C16 22.820 32.176 49.707 C.bd 1 LIG 0.191152 - 22 N4 23.141 31.320 48.562 N.bf 1 LIG -0.857430 - 23 C17 22.218 30.178 48.505 C.bg 1 LIG 0.203161 - 24 C18 22.569 29.246 47.324 C.bh 1 LIG 0.216211 - 25 O3 23.928 28.825 47.394 O.bj 1 LIG -0.463202 - 26 C19 24.850 29.910 47.454 C.bk 1 LIG 0.216211 - 27 C20 24.532 30.852 48.632 C.bl 1 LIG 0.203161 - 28 C21 22.776 33.518 52.515 C.bm 1 LIG 0.193586 - 29 N5 22.465 33.379 53.827 N.bn 1 LIG -0.539934 - 30 C22 18.703 28.710 54.736 C.bo 1 LIG 0.114160 - 31 C23 18.990 29.655 53.735 C.bp 1 LIG -0.184517 - 32 C24 18.580 29.453 52.420 C.bq 1 LIG -0.132110 - 33 C25 17.871 28.303 52.079 C.bs 1 LIG -0.176961 - 34 C26 17.575 27.349 53.053 C.bt 1 LIG 0.184669 - 35 C27 17.998 27.547 54.373 C.bu 1 LIG -0.230384 - 36 C28 16.835 26.153 52.679 C.bv 1 LIG 0.216403 - 37 N6 16.247 25.203 52.374 N.bw 1 LIG -0.391527 - 38 H1 20.005 27.198 58.941 H.bx 1 LIG 0.137671 - 39 H2 19.175 26.827 56.747 H.by 1 LIG 0.115248 - 40 H3 20.062 31.942 59.283 H.bz 1 LIG 0.080606 - 41 H4 19.500 32.401 57.726 H.cb 1 LIG 0.080606 - 42 H5 22.470 31.895 59.784 H.ci 1 LIG 0.146688 - 43 H6 24.716 32.708 59.165 H.cj 1 LIG 0.148669 - 44 H7 25.181 33.458 56.889 H.ck 1 LIG 0.165257 - 45 H8 21.094 32.645 55.812 H.cm 1 LIG 0.195224 - 46 H9 26.073 34.125 52.775 H.cn 1 LIG 0.071309 - 47 H10 24.062 33.689 48.729 H.ct 1 LIG 0.019359 - 48 H11 22.768 34.354 49.629 H.cw 1 LIG 0.019359 - 49 H12 21.745 32.345 49.737 H.da 1 LIG 0.053530 - 50 H13 23.071 31.643 50.626 H.db 1 LIG 0.053530 - 51 H14 22.239 29.609 49.436 H.dc 1 LIG 0.030560 - 52 H15 21.194 30.535 48.386 H.dd 1 LIG 0.030560 - 53 H16 21.928 28.364 47.341 H.de 1 LIG 0.020980 - 54 H17 22.376 29.743 46.370 H.df 1 LIG 0.020980 - 55 H18 25.851 29.505 47.570 H.dg 1 LIG 0.020980 - 56 H19 24.853 30.460 46.511 H.dh 1 LIG 0.020980 - 57 H20 24.714 30.337 49.575 H.di 1 LIG 0.030560 - 58 H21 25.220 31.699 48.608 H.dj 1 LIG 0.030560 - 59 H22 21.944 33.388 51.847 H.dk 1 LIG 0.071309 - 60 H23 19.545 30.554 53.966 H.dl 1 LIG 0.149308 - 61 H24 18.817 30.184 51.660 H.dm 1 LIG 0.152159 - 62 H25 17.565 28.159 51.052 H.dn 1 LIG 0.152919 - 63 H26 17.761 26.795 55.113 H.do 1 LIG 0.171198 -@BOND - 1 1 2 2 - 2 2 3 1 - 3 2 7 1 - 4 3 4 2 - 5 3 38 1 - 6 4 5 1 - 7 4 39 1 - 8 5 6 2 - 9 5 30 1 - 10 6 7 1 - 11 7 8 1 - 12 8 9 1 - 13 8 40 1 - 14 8 41 1 - 15 9 10 2 - 16 9 14 1 - 17 10 11 1 - 18 10 42 1 - 19 11 12 2 - 20 11 43 1 - 21 12 13 1 - 22 12 44 1 - 23 13 14 2 - 24 13 15 1 - 25 14 45 1 - 26 15 16 2 - 27 15 29 1 - 28 16 17 1 - 29 17 18 2 - 30 17 46 1 - 31 18 19 1 - 32 18 28 1 - 33 19 20 1 - 34 20 21 1 - 35 20 47 1 - 36 20 48 1 - 37 21 22 1 - 38 21 49 1 - 39 21 50 1 - 40 22 23 1 - 41 22 27 1 - 42 23 24 1 - 43 23 51 1 - 44 23 52 1 - 45 24 25 1 - 46 24 53 1 - 47 24 54 1 - 48 25 26 1 - 49 26 27 1 - 50 26 55 1 - 51 26 56 1 - 52 27 57 1 - 53 27 58 1 - 54 28 29 2 - 55 28 59 1 - 56 30 31 2 - 57 30 35 1 - 58 31 32 1 - 59 31 60 1 - 60 32 33 2 - 61 32 61 1 - 62 33 34 1 - 63 33 62 1 - 64 34 35 2 - 65 34 36 1 - 66 35 63 1 - 67 36 37 3 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L1.frcmod deleted file mode 100644 index e2b6ab0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L1.frcmod +++ /dev/null @@ -1,549 +0,0 @@ -Force Field parameters of AHYMHWXQRWRBKT-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 12.011 -bv 12.011 -bw 12.011 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 -dr 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bx 386.500 1.091 -aa-by 386.500 1.091 -aa-bz 386.500 1.091 -ab-ad 222.600 1.511 -ab-bw 222.600 1.511 -ab-dr 482.900 1.030 -ad-ae 232.500 1.538 -ad-cb 386.500 1.091 -ad-ci 386.500 1.091 -ae-af 232.500 1.538 -ae-cj 375.900 1.097 -ae-ck 375.900 1.097 -af-ah 232.500 1.538 -af-bv 232.500 1.538 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 378.600 1.398 -bn-dj 395.700 1.086 -bo-bp 378.600 1.398 -bo-dk 395.700 1.086 -bp-bq 378.600 1.398 -bp-bs 334.100 1.433 -bq-dl 395.700 1.086 -bs-bt 879.300 1.157 -bu-dm 395.700 1.086 -bv-bw 232.500 1.538 -bv-dn 375.900 1.097 -bv-do 375.900 1.097 -bw-dp 386.500 1.091 -bw-dq 386.500 1.091 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-bw 64.500 109.660 -aa-ab-dr 46.200 110.110 -ab-aa-bx 60.100 108.010 -ab-aa-by 60.100 108.010 -ab-aa-bz 60.100 108.010 -ab-ad-ae 81.000 114.210 -ab-ad-cb 60.100 108.010 -ab-ad-ci 60.100 108.010 -ab-bw-bv 81.000 114.210 -ab-bw-dp 60.100 108.010 -ab-bw-dq 60.100 108.010 -ad-ab-bw 64.500 109.660 -ad-ab-dr 46.200 110.110 -ad-ae-af 64.900 111.510 -ad-ae-cj 46.800 109.800 -ad-ae-ck 46.800 109.800 -ae-ad-cb 46.700 110.560 -ae-ad-ci 46.700 110.560 -ae-af-ah 64.900 111.510 -ae-af-bv 64.900 111.510 -ae-af-cm 46.800 109.800 -af-ae-cj 46.800 109.800 -af-ae-ck 46.800 109.800 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -af-bv-bw 64.900 111.510 -af-bv-dn 46.800 109.800 -af-bv-do 46.800 109.800 -ah-af-bv 64.900 111.510 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bu 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-da 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-db 48.500 119.860 -av-bu-az 68.400 120.690 -av-bu-dm 48.500 119.860 -aw-av-bu 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-dc 48.700 119.880 -ax-aw-db 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dd 48.700 119.880 -ay-ax-dc 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bu 68.800 120.020 -az-ay-dd 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-de 47.500 109.560 -az-bb-df 47.500 109.560 -az-bu-dm 48.700 119.880 -bb-az-bu 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-de 61.500 108.880 -bc-bb-df 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-dg 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bq 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dh 49.000 121.760 -bh-bg-dg 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dh 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-di 48.700 119.880 -bl-bq-bp 68.800 120.020 -bl-bq-dl 48.700 119.880 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dj 48.700 119.880 -bn-bm-di 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dk 48.700 119.880 -bo-bn-dj 48.700 119.880 -bo-bp-bq 68.800 120.020 -bo-bp-bs 67.800 120.270 -bp-bo-dk 48.700 119.880 -bp-bq-dl 48.700 119.880 -bp-bs-bt 74.300 179.490 -bq-bp-bs 67.800 120.270 -bv-af-cm 46.800 109.800 -bv-bw-dp 46.700 110.560 -bv-bw-dq 46.700 110.560 -bw-ab-dr 46.200 110.110 -bw-bv-dn 46.800 109.800 -bw-bv-do 46.800 109.800 -bx-aa-by 38.800 109.750 -bx-aa-bz 38.800 109.750 -by-aa-bz 38.800 109.750 -cb-ad-ci 38.800 109.750 -cj-ae-ck 39.000 107.580 -cn-ah-ct 38.800 108.460 -de-bb-df 38.800 108.460 -dn-bv-do 39.000 107.580 -dp-bw-dq 38.800 109.750 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-bv 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-bv 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bw 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-dr 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-dn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-do 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-dn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-do 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bq 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-af-ae-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ae-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-ab-dr 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-af-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-bv-dn 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-bv-do 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dn-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dn-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dp-bw-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dq-bw-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cw 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-da 1.100000 180.000 2.0 -ao-aw-av-bu 1.100000 180.000 2.0 -av-ax-aw-db 1.100000 180.000 2.0 -aw-ay-ax-dc 1.100000 180.000 2.0 -ax-az-ay-dd 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-dj 1.100000 180.000 2.0 -bn-bp-bo-dk 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bq-dl 1.100000 180.000 2.0 -av-az-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.95252 0.15960 -bt 1.83719 0.10980 -bu 1.86059 0.09880 -bv 1.90689 0.10780 -bw 1.90689 0.10780 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.45931 0.02080 -do 1.45931 0.02080 -dp 1.05932 0.02080 -dq 1.05932 0.02080 -dr 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L1.mol2 deleted file mode 100644 index b6bebe5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L1.mol2 +++ /dev/null @@ -1,145 +0,0 @@ -@MOLECULE -L1 -66 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.297 29.365 46.702 aa 1 L1 -0.228639 - 2 N1 25.047 30.546 47.665 ab 1 L1 0.040225 - 3 C2 23.634 30.443 48.282 ad 1 L1 0.014886 - 4 C3 23.440 31.592 49.283 ae 1 L1 -0.079049 - 5 C4 23.681 32.977 48.643 af 1 L1 0.062243 - 6 C5 23.502 34.124 49.660 ah 1 L1 0.199044 - 7 O1 24.471 34.034 50.709 ai 1 L1 -0.405395 - 8 C6 24.094 33.759 52.011 aj 1 L1 0.084805 - 9 C7 25.046 33.933 53.016 ak 1 L1 0.215026 - 10 N2 24.779 33.742 54.334 an 1 L1 -0.556715 - 11 C8 23.518 33.336 54.658 ao 1 L1 0.603112 - 12 N3 22.528 33.116 53.749 ap 1 L1 -0.556715 - 13 C9 22.830 33.325 52.440 aq 1 L1 0.215026 - 14 C10 23.224 33.031 56.103 av 1 L1 -0.024036 - 15 C11 24.241 33.044 57.071 aw 1 L1 -0.165958 - 16 C12 23.995 32.664 58.390 ax 1 L1 -0.132509 - 17 C13 22.723 32.255 58.774 ay 1 L1 -0.185789 - 18 C14 21.681 32.251 57.843 az 1 L1 0.097480 - 19 C15 20.278 31.822 58.263 bb 1 L1 0.027044 - 20 N4 19.960 30.428 57.906 bc 1 L1 0.041936 - 21 N5 19.506 30.220 56.599 bd 1 L1 -0.401490 - 22 C16 19.247 29.039 56.135 bf 1 L1 0.213823 - 23 C17 19.436 27.926 57.049 bg 1 L1 -0.097662 - 24 C18 19.887 28.118 58.310 bh 1 L1 -0.191372 - 25 C19 20.207 29.435 58.832 bj 1 L1 0.560133 - 26 O2 20.645 29.597 59.973 bk 1 L1 -0.618700 - 27 C20 18.791 28.811 54.746 bl 1 L1 0.109771 - 28 C21 19.108 29.754 53.752 bm 1 L1 -0.182337 - 29 C22 18.704 29.565 52.433 bn 1 L1 -0.130691 - 30 C23 17.973 28.435 52.081 bo 1 L1 -0.174995 - 31 C24 17.645 27.486 53.054 bp 1 L1 0.194504 - 32 C25 18.063 27.667 54.375 bq 1 L1 -0.232451 - 33 C26 16.866 26.314 52.678 bs 1 L1 0.206892 - 34 N6 16.247 25.383 52.377 bt 1 L1 -0.385984 - 35 C27 21.932 32.661 56.528 bu 1 L1 -0.222948 - 36 C28 25.062 33.030 47.954 bv 1 L1 -0.079049 - 37 C29 25.264 31.892 46.939 bw 1 L1 0.014886 - 38 H1 25.179 28.442 47.275 bx 1 L1 0.136550 - 39 H2 26.319 29.453 46.328 by 1 L1 0.136550 - 40 H3 24.569 29.422 45.888 bz 1 L1 0.136550 - 41 H4 22.912 30.481 47.461 cb 1 L1 0.081988 - 42 H5 23.564 29.478 48.776 ci 1 L1 0.081988 - 43 H6 24.118 31.444 50.126 cj 1 L1 0.069004 - 44 H7 22.431 31.542 49.692 ck 1 L1 0.069004 - 45 H8 22.923 33.122 47.869 cm 1 L1 0.004716 - 46 H9 23.673 35.075 49.155 cn 1 L1 0.027205 - 47 H10 22.465 34.181 49.984 ct 1 L1 0.027205 - 48 H11 26.045 34.263 52.764 cw 1 L1 0.067945 - 49 H12 22.020 33.130 51.754 da 1 L1 0.067945 - 50 H13 25.250 33.325 56.803 db 1 L1 0.167622 - 51 H14 24.805 32.672 59.108 dc 1 L1 0.154348 - 52 H15 22.547 31.926 59.788 dd 1 L1 0.155205 - 53 H16 20.142 32.007 59.331 de 1 L1 0.091058 - 54 H17 19.551 32.482 57.786 df 1 L1 0.091058 - 55 H18 19.248 26.908 56.741 dg 1 L1 0.119920 - 56 H19 20.032 27.266 58.959 dh 1 L1 0.141322 - 57 H20 19.676 30.640 53.993 di 1 L1 0.167128 - 58 H21 18.959 30.300 51.679 dj 1 L1 0.154532 - 59 H22 17.667 28.304 51.052 dk 1 L1 0.156287 - 60 H23 17.799 26.921 55.113 dl 1 L1 0.152830 - 61 H24 21.116 32.644 55.821 dm 1 L1 0.169328 - 62 H25 25.851 32.982 48.706 dn 1 L1 0.069004 - 63 H26 25.191 33.989 47.449 do 1 L1 0.069004 - 64 H27 24.553 31.941 46.111 dp 1 L1 0.081988 - 65 H28 26.281 31.890 46.544 dq 1 L1 0.081988 - 66 H29 25.736 30.509 48.410 dr 1 L1 0.222375 -@BOND - 1 1 2 1 - 2 1 38 1 - 3 1 39 1 - 4 1 40 1 - 5 2 3 1 - 6 2 37 1 - 7 2 66 1 - 8 3 4 1 - 9 3 41 1 - 10 3 42 1 - 11 4 5 1 - 12 4 43 1 - 13 4 44 1 - 14 5 6 1 - 15 5 36 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 2 - 58 29 58 1 - 59 30 31 1 - 60 30 59 1 - 61 31 32 2 - 62 31 33 1 - 63 32 60 1 - 64 33 34 3 - 65 35 61 1 - 66 36 37 1 - 67 36 62 1 - 68 36 63 1 - 69 37 64 1 - 70 37 65 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L2.frcmod deleted file mode 100644 index e2b6ab0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L2.frcmod +++ /dev/null @@ -1,549 +0,0 @@ -Force Field parameters of AHYMHWXQRWRBKT-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 12.011 -bv 12.011 -bw 12.011 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 -dr 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bx 386.500 1.091 -aa-by 386.500 1.091 -aa-bz 386.500 1.091 -ab-ad 222.600 1.511 -ab-bw 222.600 1.511 -ab-dr 482.900 1.030 -ad-ae 232.500 1.538 -ad-cb 386.500 1.091 -ad-ci 386.500 1.091 -ae-af 232.500 1.538 -ae-cj 375.900 1.097 -ae-ck 375.900 1.097 -af-ah 232.500 1.538 -af-bv 232.500 1.538 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 378.600 1.398 -bn-dj 395.700 1.086 -bo-bp 378.600 1.398 -bo-dk 395.700 1.086 -bp-bq 378.600 1.398 -bp-bs 334.100 1.433 -bq-dl 395.700 1.086 -bs-bt 879.300 1.157 -bu-dm 395.700 1.086 -bv-bw 232.500 1.538 -bv-dn 375.900 1.097 -bv-do 375.900 1.097 -bw-dp 386.500 1.091 -bw-dq 386.500 1.091 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-bw 64.500 109.660 -aa-ab-dr 46.200 110.110 -ab-aa-bx 60.100 108.010 -ab-aa-by 60.100 108.010 -ab-aa-bz 60.100 108.010 -ab-ad-ae 81.000 114.210 -ab-ad-cb 60.100 108.010 -ab-ad-ci 60.100 108.010 -ab-bw-bv 81.000 114.210 -ab-bw-dp 60.100 108.010 -ab-bw-dq 60.100 108.010 -ad-ab-bw 64.500 109.660 -ad-ab-dr 46.200 110.110 -ad-ae-af 64.900 111.510 -ad-ae-cj 46.800 109.800 -ad-ae-ck 46.800 109.800 -ae-ad-cb 46.700 110.560 -ae-ad-ci 46.700 110.560 -ae-af-ah 64.900 111.510 -ae-af-bv 64.900 111.510 -ae-af-cm 46.800 109.800 -af-ae-cj 46.800 109.800 -af-ae-ck 46.800 109.800 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -af-bv-bw 64.900 111.510 -af-bv-dn 46.800 109.800 -af-bv-do 46.800 109.800 -ah-af-bv 64.900 111.510 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bu 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-da 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-db 48.500 119.860 -av-bu-az 68.400 120.690 -av-bu-dm 48.500 119.860 -aw-av-bu 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-dc 48.700 119.880 -ax-aw-db 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dd 48.700 119.880 -ay-ax-dc 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bu 68.800 120.020 -az-ay-dd 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-de 47.500 109.560 -az-bb-df 47.500 109.560 -az-bu-dm 48.700 119.880 -bb-az-bu 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-de 61.500 108.880 -bc-bb-df 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-dg 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bq 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dh 49.000 121.760 -bh-bg-dg 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dh 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-di 48.700 119.880 -bl-bq-bp 68.800 120.020 -bl-bq-dl 48.700 119.880 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dj 48.700 119.880 -bn-bm-di 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dk 48.700 119.880 -bo-bn-dj 48.700 119.880 -bo-bp-bq 68.800 120.020 -bo-bp-bs 67.800 120.270 -bp-bo-dk 48.700 119.880 -bp-bq-dl 48.700 119.880 -bp-bs-bt 74.300 179.490 -bq-bp-bs 67.800 120.270 -bv-af-cm 46.800 109.800 -bv-bw-dp 46.700 110.560 -bv-bw-dq 46.700 110.560 -bw-ab-dr 46.200 110.110 -bw-bv-dn 46.800 109.800 -bw-bv-do 46.800 109.800 -bx-aa-by 38.800 109.750 -bx-aa-bz 38.800 109.750 -by-aa-bz 38.800 109.750 -cb-ad-ci 38.800 109.750 -cj-ae-ck 39.000 107.580 -cn-ah-ct 38.800 108.460 -de-bb-df 38.800 108.460 -dn-bv-do 39.000 107.580 -dp-bw-dq 38.800 109.750 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-bv 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-bv 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bw 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-dr 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-dn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-do 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-dn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-do 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bq 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-af-ae-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ae-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-ab-dr 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-af-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-bv-dn 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-bv-do 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dn-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dn-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dp-bw-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dq-bw-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cw 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-da 1.100000 180.000 2.0 -ao-aw-av-bu 1.100000 180.000 2.0 -av-ax-aw-db 1.100000 180.000 2.0 -aw-ay-ax-dc 1.100000 180.000 2.0 -ax-az-ay-dd 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-dj 1.100000 180.000 2.0 -bn-bp-bo-dk 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bq-dl 1.100000 180.000 2.0 -av-az-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.95252 0.15960 -bt 1.83719 0.10980 -bu 1.86059 0.09880 -bv 1.90689 0.10780 -bw 1.90689 0.10780 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.45931 0.02080 -do 1.45931 0.02080 -dp 1.05932 0.02080 -dq 1.05932 0.02080 -dr 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L2.mol2 deleted file mode 100644 index ddc68c8..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/L2.mol2 +++ /dev/null @@ -1,145 +0,0 @@ -@MOLECULE -L2 -66 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.297 29.365 46.702 aa 1 L2 -0.228639 - 2 N1 25.047 30.546 47.665 ab 1 L2 0.040225 - 3 C2 23.634 30.443 48.282 ad 1 L2 0.014886 - 4 C3 23.440 31.592 49.283 ae 1 L2 -0.079049 - 5 C4 23.681 32.977 48.643 af 1 L2 0.062243 - 6 C5 23.502 34.124 49.660 ah 1 L2 0.199044 - 7 O1 24.471 34.034 50.709 ai 1 L2 -0.405395 - 8 C6 24.094 33.759 52.011 aj 1 L2 0.084805 - 9 C7 25.046 33.933 53.016 ak 1 L2 0.215026 - 10 N2 24.779 33.742 54.334 an 1 L2 -0.556715 - 11 C8 23.518 33.336 54.658 ao 1 L2 0.603112 - 12 N3 22.528 33.116 53.749 ap 1 L2 -0.556715 - 13 C9 22.830 33.325 52.440 aq 1 L2 0.215026 - 14 C10 23.224 33.031 56.103 av 1 L2 -0.024036 - 15 C11 24.241 33.044 57.071 aw 1 L2 -0.165958 - 16 C12 23.995 32.664 58.390 ax 1 L2 -0.132509 - 17 C13 22.723 32.255 58.774 ay 1 L2 -0.185789 - 18 C14 21.681 32.251 57.843 az 1 L2 0.097480 - 19 C15 20.278 31.822 58.263 bb 1 L2 0.027044 - 20 N4 19.960 30.428 57.906 bc 1 L2 0.041936 - 21 N5 19.506 30.220 56.599 bd 1 L2 -0.401490 - 22 C16 19.247 29.039 56.135 bf 1 L2 0.213823 - 23 C17 19.436 27.926 57.049 bg 1 L2 -0.097662 - 24 C18 19.887 28.118 58.310 bh 1 L2 -0.191372 - 25 C19 20.207 29.435 58.832 bj 1 L2 0.560133 - 26 O2 20.645 29.597 59.973 bk 1 L2 -0.618700 - 27 C20 18.791 28.811 54.746 bl 1 L2 0.109771 - 28 C21 19.108 29.754 53.752 bm 1 L2 -0.182337 - 29 C22 18.704 29.565 52.433 bn 1 L2 -0.130691 - 30 C23 17.973 28.435 52.081 bo 1 L2 -0.174995 - 31 C24 17.645 27.486 53.054 bp 1 L2 0.194504 - 32 C25 18.063 27.667 54.375 bq 1 L2 -0.232451 - 33 C26 16.866 26.314 52.678 bs 1 L2 0.206892 - 34 N6 16.247 25.383 52.377 bt 1 L2 -0.385984 - 35 C27 21.932 32.661 56.528 bu 1 L2 -0.222948 - 36 C28 25.062 33.030 47.954 bv 1 L2 -0.079049 - 37 C29 25.264 31.892 46.939 bw 1 L2 0.014886 - 38 H1 25.179 28.442 47.275 bx 1 L2 0.136550 - 39 H2 26.319 29.453 46.328 by 1 L2 0.136550 - 40 H3 24.569 29.422 45.888 bz 1 L2 0.136550 - 41 H4 22.912 30.481 47.461 cb 1 L2 0.081988 - 42 H5 23.564 29.478 48.776 ci 1 L2 0.081988 - 43 H6 24.118 31.444 50.126 cj 1 L2 0.069004 - 44 H7 22.431 31.542 49.692 ck 1 L2 0.069004 - 45 H8 22.923 33.122 47.869 cm 1 L2 0.004716 - 46 H9 23.673 35.075 49.155 cn 1 L2 0.027205 - 47 H10 22.465 34.181 49.984 ct 1 L2 0.027205 - 48 H11 26.045 34.263 52.764 cw 1 L2 0.067945 - 49 H12 22.020 33.130 51.754 da 1 L2 0.067945 - 50 H13 25.250 33.325 56.803 db 1 L2 0.167622 - 51 H14 24.805 32.672 59.108 dc 1 L2 0.154348 - 52 H15 22.547 31.926 59.788 dd 1 L2 0.155205 - 53 H16 20.142 32.007 59.331 de 1 L2 0.091058 - 54 H17 19.551 32.482 57.786 df 1 L2 0.091058 - 55 H18 19.248 26.908 56.741 dg 1 L2 0.119920 - 56 H19 20.032 27.266 58.959 dh 1 L2 0.141322 - 57 H20 19.676 30.640 53.993 di 1 L2 0.167128 - 58 H21 18.959 30.300 51.679 dj 1 L2 0.154532 - 59 H22 17.667 28.304 51.052 dk 1 L2 0.156287 - 60 H23 17.799 26.921 55.113 dl 1 L2 0.152830 - 61 H24 21.116 32.644 55.821 dm 1 L2 0.169328 - 62 H25 25.851 32.982 48.706 dn 1 L2 0.069004 - 63 H26 25.191 33.989 47.449 do 1 L2 0.069004 - 64 H27 24.553 31.941 46.111 dp 1 L2 0.081988 - 65 H28 26.281 31.890 46.544 dq 1 L2 0.081988 - 66 H29 25.736 30.509 48.410 dr 1 L2 0.222375 -@BOND - 1 1 2 1 - 2 1 38 1 - 3 1 39 1 - 4 1 40 1 - 5 2 3 1 - 6 2 37 1 - 7 2 66 1 - 8 3 4 1 - 9 3 41 1 - 10 3 42 1 - 11 4 5 1 - 12 4 43 1 - 13 4 44 1 - 14 5 6 1 - 15 5 36 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 2 - 58 29 58 1 - 59 30 31 1 - 60 30 59 1 - 61 31 32 2 - 62 31 33 1 - 63 32 60 1 - 64 33 34 3 - 65 35 61 1 - 66 36 37 1 - 67 36 62 1 - 68 36 63 1 - 69 37 64 1 - 70 37 65 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/leaprc_header deleted file mode 100644 index 8968748..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/leaprc_header +++ /dev/null @@ -1,69 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "O" "sp3" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "N" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp3" } - { "bc" "N" "sp3" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "O" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp" } - { "bt" "N" "sp" } - { "bu" "C" "sp2" } - { "bv" "C" "sp3" } - { "bw" "C" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } - { "dp" "H" "sp3" } - { "dq" "H" "sp3" } - { "dr" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/ligand.ac deleted file mode 100644 index 9c60fba..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/ligand.ac +++ /dev/null @@ -1,138 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H29 C29 N6 O2 -ATOM 1 C1 MOL 1 25.297 29.365 46.702 0.000000 c3 -ATOM 2 N1 MOL 1 25.047 30.546 47.665 0.000000 nx -ATOM 3 C2 MOL 1 23.634 30.443 48.282 0.000000 c3 -ATOM 4 C3 MOL 1 23.440 31.592 49.283 0.000000 c3 -ATOM 5 C4 MOL 1 23.681 32.977 48.643 0.000000 c3 -ATOM 6 C5 MOL 1 23.502 34.124 49.660 0.000000 c3 -ATOM 7 O1 MOL 1 24.471 34.034 50.709 0.000000 os -ATOM 8 C6 MOL 1 24.094 33.759 52.011 0.000000 ca -ATOM 9 C7 MOL 1 25.046 33.933 53.016 0.000000 ca -ATOM 10 N2 MOL 1 24.779 33.742 54.334 0.000000 nb -ATOM 11 C8 MOL 1 23.518 33.336 54.658 0.000000 cp -ATOM 12 N3 MOL 1 22.528 33.116 53.749 0.000000 nb -ATOM 13 C9 MOL 1 22.830 33.325 52.440 0.000000 ca -ATOM 14 C10 MOL 1 23.224 33.031 56.103 0.000000 cp -ATOM 15 C11 MOL 1 24.241 33.044 57.071 0.000000 ca -ATOM 16 C12 MOL 1 23.995 32.664 58.390 0.000000 ca -ATOM 17 C13 MOL 1 22.723 32.255 58.774 0.000000 ca -ATOM 18 C14 MOL 1 21.681 32.251 57.843 0.000000 ca -ATOM 19 C15 MOL 1 20.278 31.822 58.263 0.000000 c3 -ATOM 20 N4 MOL 1 19.960 30.428 57.906 0.000000 n -ATOM 21 N5 MOL 1 19.506 30.220 56.599 0.000000 nc -ATOM 22 C16 MOL 1 19.247 29.039 56.135 0.000000 cd -ATOM 23 C17 MOL 1 19.436 27.926 57.049 0.000000 cd -ATOM 24 C18 MOL 1 19.887 28.118 58.310 0.000000 cc -ATOM 25 C19 MOL 1 20.207 29.435 58.832 0.000000 c -ATOM 26 O2 MOL 1 20.645 29.597 59.973 0.000000 o -ATOM 27 C20 MOL 1 18.791 28.811 54.746 0.000000 ca -ATOM 28 C21 MOL 1 19.108 29.754 53.752 0.000000 ca -ATOM 29 C22 MOL 1 18.704 29.565 52.433 0.000000 ca -ATOM 30 C23 MOL 1 17.973 28.435 52.081 0.000000 ca -ATOM 31 C24 MOL 1 17.645 27.486 53.054 0.000000 ca -ATOM 32 C25 MOL 1 18.063 27.667 54.375 0.000000 ca -ATOM 33 C26 MOL 1 16.866 26.314 52.678 0.000000 cg -ATOM 34 N6 MOL 1 16.247 25.383 52.377 0.000000 n1 -ATOM 35 C27 MOL 1 21.932 32.661 56.528 0.000000 ca -ATOM 36 C28 MOL 1 25.062 33.030 47.954 0.000000 c3 -ATOM 37 C29 MOL 1 25.264 31.892 46.939 0.000000 c3 -ATOM 38 H1 MOL 1 25.179 28.442 47.275 0.000000 hx -ATOM 39 H2 MOL 1 26.319 29.453 46.328 0.000000 hx -ATOM 40 H3 MOL 1 24.569 29.422 45.888 0.000000 hx -ATOM 41 H4 MOL 1 22.912 30.481 47.461 0.000000 hx -ATOM 42 H5 MOL 1 23.564 29.478 48.776 0.000000 hx -ATOM 43 H6 MOL 1 24.118 31.444 50.126 0.000000 hc -ATOM 44 H7 MOL 1 22.431 31.542 49.692 0.000000 hc -ATOM 45 H8 MOL 1 22.923 33.122 47.869 0.000000 hc -ATOM 46 H9 MOL 1 23.673 35.075 49.155 0.000000 h1 -ATOM 47 H10 MOL 1 22.465 34.181 49.984 0.000000 h1 -ATOM 48 H11 MOL 1 26.045 34.263 52.764 0.000000 h4 -ATOM 49 H12 MOL 1 22.020 33.130 51.754 0.000000 h4 -ATOM 50 H13 MOL 1 25.250 33.325 56.803 0.000000 ha -ATOM 51 H14 MOL 1 24.805 32.672 59.108 0.000000 ha -ATOM 52 H15 MOL 1 22.547 31.926 59.788 0.000000 ha -ATOM 53 H16 MOL 1 20.142 32.007 59.331 0.000000 h1 -ATOM 54 H17 MOL 1 19.551 32.482 57.786 0.000000 h1 -ATOM 55 H18 MOL 1 19.248 26.908 56.741 0.000000 ha -ATOM 56 H19 MOL 1 20.032 27.266 58.959 0.000000 ha -ATOM 57 H20 MOL 1 19.676 30.640 53.993 0.000000 ha -ATOM 58 H21 MOL 1 18.959 30.300 51.679 0.000000 ha -ATOM 59 H22 MOL 1 17.667 28.304 51.052 0.000000 ha -ATOM 60 H23 MOL 1 17.799 26.921 55.113 0.000000 ha -ATOM 61 H24 MOL 1 21.116 32.644 55.821 0.000000 ha -ATOM 62 H25 MOL 1 25.851 32.982 48.706 0.000000 hc -ATOM 63 H26 MOL 1 25.191 33.989 47.449 0.000000 hc -ATOM 64 H27 MOL 1 24.553 31.941 46.111 0.000000 hx -ATOM 65 H28 MOL 1 26.281 31.890 46.544 0.000000 hx -ATOM 66 H29 MOL 1 25.736 30.509 48.410 0.000000 hn -BOND 1 1 2 1 C1 N1 -BOND 2 1 38 1 C1 H1 -BOND 3 1 39 1 C1 H2 -BOND 4 1 40 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 37 1 N1 C29 -BOND 7 2 66 1 N1 H29 -BOND 8 3 4 1 C2 C3 -BOND 9 3 41 1 C2 H4 -BOND 10 3 42 1 C2 H5 -BOND 11 4 5 1 C3 C4 -BOND 12 4 43 1 C3 H6 -BOND 13 4 44 1 C3 H7 -BOND 14 5 6 1 C4 C5 -BOND 15 5 36 1 C4 C28 -BOND 16 5 45 1 C4 H8 -BOND 17 6 7 1 C5 O1 -BOND 18 6 46 1 C5 H9 -BOND 19 6 47 1 C5 H10 -BOND 20 7 8 1 O1 C6 -BOND 21 8 9 7 C6 C7 -BOND 22 8 13 8 C6 C9 -BOND 23 9 10 8 C7 N2 -BOND 24 9 48 1 C7 H11 -BOND 25 10 11 7 N2 C8 -BOND 26 11 12 8 C8 N3 -BOND 27 11 14 1 C8 C10 -BOND 28 12 13 7 N3 C9 -BOND 29 13 49 1 C9 H12 -BOND 30 14 15 7 C10 C11 -BOND 31 14 35 8 C10 C27 -BOND 32 15 16 8 C11 C12 -BOND 33 15 50 1 C11 H13 -BOND 34 16 17 7 C12 C13 -BOND 35 16 51 1 C12 H14 -BOND 36 17 18 8 C13 C14 -BOND 37 17 52 1 C13 H15 -BOND 38 18 19 1 C14 C15 -BOND 39 18 35 7 C14 C27 -BOND 40 19 20 1 C15 N4 -BOND 41 19 53 1 C15 H16 -BOND 42 19 54 1 C15 H17 -BOND 43 20 21 1 N4 N5 -BOND 44 20 25 1 N4 C19 -BOND 45 21 22 2 N5 C16 -BOND 46 22 23 1 C16 C17 -BOND 47 22 27 1 C16 C20 -BOND 48 23 24 2 C17 C18 -BOND 49 23 55 1 C17 H18 -BOND 50 24 25 1 C18 C19 -BOND 51 24 56 1 C18 H19 -BOND 52 25 26 2 C19 O2 -BOND 53 27 28 7 C20 C21 -BOND 54 27 32 8 C20 C25 -BOND 55 28 29 8 C21 C22 -BOND 56 28 57 1 C21 H20 -BOND 57 29 30 7 C22 C23 -BOND 58 29 58 1 C22 H21 -BOND 59 30 31 8 C23 C24 -BOND 60 30 59 1 C23 H22 -BOND 61 31 32 7 C24 C25 -BOND 62 31 33 1 C24 C26 -BOND 63 32 60 1 C25 H23 -BOND 64 33 34 3 C26 N6 -BOND 65 35 61 1 C27 H24 -BOND 66 36 37 1 C28 C29 -BOND 67 36 62 1 C28 H25 -BOND 68 36 63 1 C28 H26 -BOND 69 37 64 1 C29 H27 -BOND 70 37 65 1 C29 H28 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/ligand.stxff deleted file mode 100644 index 81e4b67..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/ligand.stxff +++ /dev/null @@ -1,201 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nb LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cp LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype cg LJ12_6 12.010 3.4790 0.1596 gaff nan nan -atomtype n1 LJ12_6 14.010 3.2735 0.1098 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan - -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca nb harmonic 1.339 414.20 gaff nan nan -bondterm ca h4 harmonic 1.089 390.10 gaff nan nan -bondterm cp nb harmonic 1.339 414.70 gaff nan nan -bondterm cp cp harmonic 1.485 277.60 gaff nan nan -bondterm ca cp harmonic 1.406 368.40 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm ca cg harmonic 1.433 334.10 gaff nan nan -bondterm cg n1 harmonic 1.157 879.30 gaff nan nan - -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca nb harmonic 122.940 86.800 gaff nan nan -angleterm ca ca h4 harmonic 120.340 48.600 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca nb cp harmonic 118.050 70.100 gaff nan nan -angleterm h4 ca nb harmonic 116.030 64.100 gaff nan nan -angleterm nb cp nb harmonic 125.790 110.000 gaff nan nan -angleterm cp cp nb harmonic 116.610 86.100 gaff nan nan -angleterm ca cp cp harmonic 121.110 66.100 gaff nan nan -angleterm ca ca cp harmonic 120.690 68.400 gaff nan nan -angleterm cp ca ha harmonic 119.860 48.500 gaff nan nan -angleterm ca cp ca harmonic 118.380 68.900 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca cg harmonic 120.270 67.800 gaff nan nan -angleterm ca cg n1 harmonic 179.490 74.300 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm nb ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nb amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca h4 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nb cp nb ca amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cp cp nb ca amber 0.0000 0.0000 0.4950 0.0000 gaff nan nan -dihedralterm ca cp cp nb amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 ca nb cp amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cp ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca cp ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cp amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cg amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cg n1 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cg ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hc amber 0.0000 0.0000 0.1200 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca h4 ca nb amber 1.1 gaff nan nan -improperterm cp nb cp nb amber 1.1 gaff nan nan -improperterm ca ca cp cp amber 1.1 gaff nan nan -improperterm ca cp ca ha amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cg amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum.frcmod deleted file mode 100644 index e2b6ab0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum.frcmod +++ /dev/null @@ -1,549 +0,0 @@ -Force Field parameters of AHYMHWXQRWRBKT-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 12.011 -bv 12.011 -bw 12.011 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 -dr 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bx 386.500 1.091 -aa-by 386.500 1.091 -aa-bz 386.500 1.091 -ab-ad 222.600 1.511 -ab-bw 222.600 1.511 -ab-dr 482.900 1.030 -ad-ae 232.500 1.538 -ad-cb 386.500 1.091 -ad-ci 386.500 1.091 -ae-af 232.500 1.538 -ae-cj 375.900 1.097 -ae-ck 375.900 1.097 -af-ah 232.500 1.538 -af-bv 232.500 1.538 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 378.600 1.398 -bn-dj 395.700 1.086 -bo-bp 378.600 1.398 -bo-dk 395.700 1.086 -bp-bq 378.600 1.398 -bp-bs 334.100 1.433 -bq-dl 395.700 1.086 -bs-bt 879.300 1.157 -bu-dm 395.700 1.086 -bv-bw 232.500 1.538 -bv-dn 375.900 1.097 -bv-do 375.900 1.097 -bw-dp 386.500 1.091 -bw-dq 386.500 1.091 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-bw 64.500 109.660 -aa-ab-dr 46.200 110.110 -ab-aa-bx 60.100 108.010 -ab-aa-by 60.100 108.010 -ab-aa-bz 60.100 108.010 -ab-ad-ae 81.000 114.210 -ab-ad-cb 60.100 108.010 -ab-ad-ci 60.100 108.010 -ab-bw-bv 81.000 114.210 -ab-bw-dp 60.100 108.010 -ab-bw-dq 60.100 108.010 -ad-ab-bw 64.500 109.660 -ad-ab-dr 46.200 110.110 -ad-ae-af 64.900 111.510 -ad-ae-cj 46.800 109.800 -ad-ae-ck 46.800 109.800 -ae-ad-cb 46.700 110.560 -ae-ad-ci 46.700 110.560 -ae-af-ah 64.900 111.510 -ae-af-bv 64.900 111.510 -ae-af-cm 46.800 109.800 -af-ae-cj 46.800 109.800 -af-ae-ck 46.800 109.800 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -af-bv-bw 64.900 111.510 -af-bv-dn 46.800 109.800 -af-bv-do 46.800 109.800 -ah-af-bv 64.900 111.510 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 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SCEE=1.2 SCNB=2.0 -aa-ab-bw-bv 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-bv 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bw 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-dr 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-dn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-do 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-dn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-do 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bq 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-af-ae-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ae-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-ab-dr 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-af-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-bv-dn 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-bv-do 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dn-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dn-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dp-bw-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dq-bw-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cw 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-da 1.100000 180.000 2.0 -ao-aw-av-bu 1.100000 180.000 2.0 -av-ax-aw-db 1.100000 180.000 2.0 -aw-ay-ax-dc 1.100000 180.000 2.0 -ax-az-ay-dd 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-dj 1.100000 180.000 2.0 -bn-bp-bo-dk 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bq-dl 1.100000 180.000 2.0 -av-az-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.95252 0.15960 -bt 1.83719 0.10980 -bu 1.86059 0.09880 -bv 1.90689 0.10780 -bw 1.90689 0.10780 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.45931 0.02080 -do 1.45931 0.02080 -dp 1.05932 0.02080 -dq 1.05932 0.02080 -dr 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum.mol2 deleted file mode 100644 index d3d0ed9..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum.mol2 +++ /dev/null @@ -1,145 +0,0 @@ -@MOLECULE -LIG -66 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.297 29.365 46.702 aa 1 LIG -0.228639 - 2 N1 25.047 30.546 47.665 ab 1 LIG 0.040225 - 3 C2 23.634 30.443 48.282 ad 1 LIG 0.014886 - 4 C3 23.440 31.592 49.283 ae 1 LIG -0.079049 - 5 C4 23.681 32.977 48.643 af 1 LIG 0.062243 - 6 C5 23.502 34.124 49.660 ah 1 LIG 0.199044 - 7 O1 24.471 34.034 50.709 ai 1 LIG -0.405395 - 8 C6 24.094 33.759 52.011 aj 1 LIG 0.084805 - 9 C7 25.046 33.933 53.016 ak 1 LIG 0.215026 - 10 N2 24.779 33.742 54.334 an 1 LIG -0.556715 - 11 C8 23.518 33.336 54.658 ao 1 LIG 0.603112 - 12 N3 22.528 33.116 53.749 ap 1 LIG -0.556715 - 13 C9 22.830 33.325 52.440 aq 1 LIG 0.215026 - 14 C10 23.224 33.031 56.103 av 1 LIG -0.024036 - 15 C11 24.241 33.044 57.071 aw 1 LIG -0.165958 - 16 C12 23.995 32.664 58.390 ax 1 LIG -0.132509 - 17 C13 22.723 32.255 58.774 ay 1 LIG -0.185789 - 18 C14 21.681 32.251 57.843 az 1 LIG 0.097480 - 19 C15 20.278 31.822 58.263 bb 1 LIG 0.027044 - 20 N4 19.960 30.428 57.906 bc 1 LIG 0.041936 - 21 N5 19.506 30.220 56.599 bd 1 LIG -0.401490 - 22 C16 19.247 29.039 56.135 bf 1 LIG 0.213823 - 23 C17 19.436 27.926 57.049 bg 1 LIG -0.097662 - 24 C18 19.887 28.118 58.310 bh 1 LIG -0.191372 - 25 C19 20.207 29.435 58.832 bj 1 LIG 0.560133 - 26 O2 20.645 29.597 59.973 bk 1 LIG -0.618700 - 27 C20 18.791 28.811 54.746 bl 1 LIG 0.109771 - 28 C21 19.108 29.754 53.752 bm 1 LIG -0.182337 - 29 C22 18.704 29.565 52.433 bn 1 LIG -0.130691 - 30 C23 17.973 28.435 52.081 bo 1 LIG -0.174995 - 31 C24 17.645 27.486 53.054 bp 1 LIG 0.194504 - 32 C25 18.063 27.667 54.375 bq 1 LIG -0.232451 - 33 C26 16.866 26.314 52.678 bs 1 LIG 0.206892 - 34 N6 16.247 25.383 52.377 bt 1 LIG -0.385984 - 35 C27 21.932 32.661 56.528 bu 1 LIG -0.222948 - 36 C28 25.062 33.030 47.954 bv 1 LIG -0.079049 - 37 C29 25.264 31.892 46.939 bw 1 LIG 0.014886 - 38 H1 25.179 28.442 47.275 bx 1 LIG 0.136550 - 39 H2 26.319 29.453 46.328 by 1 LIG 0.136550 - 40 H3 24.569 29.422 45.888 bz 1 LIG 0.136550 - 41 H4 22.912 30.481 47.461 cb 1 LIG 0.081988 - 42 H5 23.564 29.478 48.776 ci 1 LIG 0.081988 - 43 H6 24.118 31.444 50.126 cj 1 LIG 0.069004 - 44 H7 22.431 31.542 49.692 ck 1 LIG 0.069004 - 45 H8 22.923 33.122 47.869 cm 1 LIG 0.004716 - 46 H9 23.673 35.075 49.155 cn 1 LIG 0.027205 - 47 H10 22.465 34.181 49.984 ct 1 LIG 0.027205 - 48 H11 26.045 34.263 52.764 cw 1 LIG 0.067945 - 49 H12 22.020 33.130 51.754 da 1 LIG 0.067945 - 50 H13 25.250 33.325 56.803 db 1 LIG 0.167622 - 51 H14 24.805 32.672 59.108 dc 1 LIG 0.154348 - 52 H15 22.547 31.926 59.788 dd 1 LIG 0.155205 - 53 H16 20.142 32.007 59.331 de 1 LIG 0.091058 - 54 H17 19.551 32.482 57.786 df 1 LIG 0.091058 - 55 H18 19.248 26.908 56.741 dg 1 LIG 0.119920 - 56 H19 20.032 27.266 58.959 dh 1 LIG 0.141322 - 57 H20 19.676 30.640 53.993 di 1 LIG 0.167128 - 58 H21 18.959 30.300 51.679 dj 1 LIG 0.154532 - 59 H22 17.667 28.304 51.052 dk 1 LIG 0.156287 - 60 H23 17.799 26.921 55.113 dl 1 LIG 0.152830 - 61 H24 21.116 32.644 55.821 dm 1 LIG 0.169328 - 62 H25 25.851 32.982 48.706 dn 1 LIG 0.069004 - 63 H26 25.191 33.989 47.449 do 1 LIG 0.069004 - 64 H27 24.553 31.941 46.111 dp 1 LIG 0.081988 - 65 H28 26.281 31.890 46.544 dq 1 LIG 0.081988 - 66 H29 25.736 30.509 48.410 dr 1 LIG 0.222375 -@BOND - 1 1 2 1 - 2 1 38 1 - 3 1 39 1 - 4 1 40 1 - 5 2 3 1 - 6 2 37 1 - 7 2 66 1 - 8 3 4 1 - 9 3 41 1 - 10 3 42 1 - 11 4 5 1 - 12 4 43 1 - 13 4 44 1 - 14 5 6 1 - 15 5 36 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 2 - 58 29 58 1 - 59 30 31 1 - 60 30 59 1 - 61 31 32 2 - 62 31 33 1 - 63 32 60 1 - 64 33 34 3 - 65 35 61 1 - 66 36 37 1 - 67 36 62 1 - 68 36 63 1 - 69 37 64 1 - 70 37 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum_gaff.frcmod deleted file mode 100644 index e2b6ab0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum_gaff.frcmod +++ /dev/null @@ -1,549 +0,0 @@ -Force Field parameters of AHYMHWXQRWRBKT-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 12.011 -bv 12.011 -bw 12.011 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 -dr 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bx 386.500 1.091 -aa-by 386.500 1.091 -aa-bz 386.500 1.091 -ab-ad 222.600 1.511 -ab-bw 222.600 1.511 -ab-dr 482.900 1.030 -ad-ae 232.500 1.538 -ad-cb 386.500 1.091 -ad-ci 386.500 1.091 -ae-af 232.500 1.538 -ae-cj 375.900 1.097 -ae-ck 375.900 1.097 -af-ah 232.500 1.538 -af-bv 232.500 1.538 -af-cm 375.900 1.097 -ah-ai 284.800 1.432 -ah-cn 375.900 1.097 -ah-ct 375.900 1.097 -ai-aj 357.500 1.370 -aj-ak 378.600 1.398 -aj-aq 378.600 1.398 -ak-an 414.200 1.339 -ak-cw 390.100 1.089 -an-ao 414.700 1.339 -ao-ap 414.700 1.339 -ao-av 277.600 1.485 -ap-aq 414.200 1.339 -aq-da 390.100 1.089 -av-aw 368.400 1.406 -av-bu 368.400 1.406 -aw-ax 378.600 1.398 -aw-db 395.700 1.086 -ax-ay 378.600 1.398 -ax-dc 395.700 1.086 -ay-az 378.600 1.398 -ay-dd 395.700 1.086 -az-bb 250.300 1.516 -az-bu 378.600 1.398 -bb-bc 263.800 1.462 -bb-de 375.900 1.097 -bb-df 375.900 1.097 -bc-bd 295.900 1.360 -bc-bj 356.200 1.379 -bd-bf 450.700 1.317 -bf-bg 340.200 1.428 -bf-bl 308.200 1.456 -bg-bh 416.100 1.373 -bg-dg 400.100 1.084 -bh-bj 295.400 1.468 -bh-dh 400.100 1.084 -bj-bk 652.600 1.218 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-di 395.700 1.086 -bn-bo 378.600 1.398 -bn-dj 395.700 1.086 -bo-bp 378.600 1.398 -bo-dk 395.700 1.086 -bp-bq 378.600 1.398 -bp-bs 334.100 1.433 -bq-dl 395.700 1.086 -bs-bt 879.300 1.157 -bu-dm 395.700 1.086 -bv-bw 232.500 1.538 -bv-dn 375.900 1.097 -bv-do 375.900 1.097 -bw-dp 386.500 1.091 -bw-dq 386.500 1.091 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-bw 64.500 109.660 -aa-ab-dr 46.200 110.110 -ab-aa-bx 60.100 108.010 -ab-aa-by 60.100 108.010 -ab-aa-bz 60.100 108.010 -ab-ad-ae 81.000 114.210 -ab-ad-cb 60.100 108.010 -ab-ad-ci 60.100 108.010 -ab-bw-bv 81.000 114.210 -ab-bw-dp 60.100 108.010 -ab-bw-dq 60.100 108.010 -ad-ab-bw 64.500 109.660 -ad-ab-dr 46.200 110.110 -ad-ae-af 64.900 111.510 -ad-ae-cj 46.800 109.800 -ad-ae-ck 46.800 109.800 -ae-ad-cb 46.700 110.560 -ae-ad-ci 46.700 110.560 -ae-af-ah 64.900 111.510 -ae-af-bv 64.900 111.510 -ae-af-cm 46.800 109.800 -af-ae-cj 46.800 109.800 -af-ae-ck 46.800 109.800 -af-ah-ai 85.300 107.970 -af-ah-cn 46.900 109.560 -af-ah-ct 46.900 109.560 -af-bv-bw 64.900 111.510 -af-bv-dn 46.800 109.800 -af-bv-do 46.800 109.800 -ah-af-bv 64.900 111.510 -ah-af-cm 46.800 109.800 -ah-ai-aj 66.100 117.960 -ai-ah-cn 62.400 109.780 -ai-ah-ct 62.400 109.780 -ai-aj-ak 87.300 119.200 -ai-aj-aq 87.300 119.200 -aj-ak-an 86.800 122.940 -aj-ak-cw 48.600 120.340 -aj-aq-ap 86.800 122.940 -aj-aq-da 48.600 120.340 -ak-aj-aq 68.800 120.020 -ak-an-ao 70.100 118.050 -an-ak-cw 64.100 116.030 -an-ao-ap 110.000 125.790 -an-ao-av 86.100 116.610 -ao-ap-aq 70.100 118.050 -ao-av-aw 66.100 121.110 -ao-av-bu 66.100 121.110 -ap-ao-av 86.100 116.610 -ap-aq-da 64.100 116.030 -av-aw-ax 68.400 120.690 -av-aw-db 48.500 119.860 -av-bu-az 68.400 120.690 -av-bu-dm 48.500 119.860 -aw-av-bu 68.900 118.380 -aw-ax-ay 68.800 120.020 -aw-ax-dc 48.700 119.880 -ax-aw-db 48.700 119.880 -ax-ay-az 68.800 120.020 -ax-ay-dd 48.700 119.880 -ay-ax-dc 48.700 119.880 -ay-az-bb 65.600 120.770 -ay-az-bu 68.800 120.020 -az-ay-dd 48.700 119.880 -az-bb-bc 83.500 112.380 -az-bb-de 47.500 109.560 -az-bb-df 47.500 109.560 -az-bu-dm 48.700 119.880 -bb-az-bu 65.600 120.770 -bb-bc-bd 84.100 115.280 -bb-bc-bj 65.300 120.690 -bc-bb-de 61.500 108.880 -bc-bb-df 61.500 108.880 -bc-bd-bf 88.100 117.190 -bc-bj-bh 87.100 112.700 -bc-bj-bk 113.800 123.050 -bd-bc-bj 83.500 124.860 -bd-bf-bg 90.300 112.560 -bd-bf-bl 85.300 123.240 -bf-bg-bh 70.300 114.190 -bf-bg-dg 47.600 121.070 -bf-bl-bm 67.100 120.790 -bf-bl-bq 67.100 120.790 -bg-bf-bl 69.300 111.040 -bg-bh-bj 67.200 121.350 -bg-bh-dh 49.000 121.760 -bh-bg-dg 49.000 121.760 -bh-bj-bk 86.700 123.930 -bj-bh-dh 47.400 116.640 -bl-bm-bn 68.800 120.020 -bl-bm-di 48.700 119.880 -bl-bq-bp 68.800 120.020 -bl-bq-dl 48.700 119.880 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dj 48.700 119.880 -bn-bm-di 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dk 48.700 119.880 -bo-bn-dj 48.700 119.880 -bo-bp-bq 68.800 120.020 -bo-bp-bs 67.800 120.270 -bp-bo-dk 48.700 119.880 -bp-bq-dl 48.700 119.880 -bp-bs-bt 74.300 179.490 -bq-bp-bs 67.800 120.270 -bv-af-cm 46.800 109.800 -bv-bw-dp 46.700 110.560 -bv-bw-dq 46.700 110.560 -bw-ab-dr 46.200 110.110 -bw-bv-dn 46.800 109.800 -bw-bv-do 46.800 109.800 -bx-aa-by 38.800 109.750 -bx-aa-bz 38.800 109.750 -by-aa-bz 38.800 109.750 -cb-ad-ci 38.800 109.750 -cj-ae-ck 39.000 107.580 -cn-ah-ct 38.800 108.460 -de-bb-df 38.800 108.460 -dn-bv-do 39.000 107.580 -dp-bw-dq 38.800 109.750 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-bv 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-bw-bv-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-bv 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bw 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-dr 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-bw 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-dn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-bv-do 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-bw 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-dn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-bv-do 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-aq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-aq-ap-ao 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aq-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-aw 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-av-bu 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-aj-ak-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-av 1 0.495000 0.000 3.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bu-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bu-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bl-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bl-bq 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dh 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bf-bg-dg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bs-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bp-bq-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-av-aw-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-de 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-af-ae-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ae-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-ab-dr 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-af-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-aa-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ae-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ad-ae-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-cm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-ah-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-bv-dn 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-af-bv-do 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-aw-ax-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-ax-ay-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bg-bh-dh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bm-bn-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bn-bo-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dn-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dn-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bv-bw-dp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -do-bv-bw-dq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dp-bw-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dq-bw-ab-dr 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-aq 1.100000 180.000 2.0 -aj-an-ak-cw 1.100000 180.000 2.0 -an-ap-ao-av 1.100000 180.000 2.0 -aj-ap-aq-da 1.100000 180.000 2.0 -ao-aw-av-bu 1.100000 180.000 2.0 -av-ax-aw-db 1.100000 180.000 2.0 -aw-ay-ax-dc 1.100000 180.000 2.0 -ax-az-ay-dd 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bd-bg-bf-bl 1.100000 180.000 2.0 -bf-bh-bg-dg 1.100000 180.000 2.0 -bg-bj-bh-dh 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -bf-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-di 1.100000 180.000 2.0 -bm-bo-bn-dj 1.100000 180.000 2.0 -bn-bp-bo-dk 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bl-bp-bq-dl 1.100000 180.000 2.0 -av-az-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.90689 0.10780 -bc 1.78522 0.16360 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.95252 0.15960 -bt 1.83719 0.10980 -bu 1.86059 0.09880 -bv 1.90689 0.10780 -bw 1.90689 0.10780 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.05932 0.02080 -ci 1.05932 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.45931 0.02080 -do 1.45931 0.02080 -dp 1.05932 0.02080 -dq 1.05932 0.02080 -dr 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum_stxat.mol2 deleted file mode 100644 index aaffbbd..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum_stxat.mol2 +++ /dev/null @@ -1,145 +0,0 @@ -@MOLECULE -LIG -66 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.297 29.365 46.702 c3 1 LIG -0.228639 - 2 N1 25.047 30.546 47.665 nx 1 LIG 0.040225 - 3 C2 23.634 30.443 48.282 c3 1 LIG 0.014886 - 4 C3 23.440 31.592 49.283 c3 1 LIG -0.079049 - 5 C4 23.681 32.977 48.643 c3 1 LIG 0.062243 - 6 C5 23.502 34.124 49.660 c3 1 LIG 0.199044 - 7 O1 24.471 34.034 50.709 os 1 LIG -0.405395 - 8 C6 24.094 33.759 52.011 ca 1 LIG 0.084805 - 9 C7 25.046 33.933 53.016 ca 1 LIG 0.215026 - 10 N2 24.779 33.742 54.334 nb 1 LIG -0.556715 - 11 C8 23.518 33.336 54.658 cp 1 LIG 0.603112 - 12 N3 22.528 33.116 53.749 nb 1 LIG -0.556715 - 13 C9 22.830 33.325 52.440 ca 1 LIG 0.215026 - 14 C10 23.224 33.031 56.103 cp 1 LIG -0.024036 - 15 C11 24.241 33.044 57.071 ca 1 LIG -0.165958 - 16 C12 23.995 32.664 58.390 ca 1 LIG -0.132509 - 17 C13 22.723 32.255 58.774 ca 1 LIG -0.185789 - 18 C14 21.681 32.251 57.843 ca 1 LIG 0.097480 - 19 C15 20.278 31.822 58.263 c3 1 LIG 0.027044 - 20 N4 19.960 30.428 57.906 n 1 LIG 0.041936 - 21 N5 19.506 30.220 56.599 nc 1 LIG -0.401490 - 22 C16 19.247 29.039 56.135 cd 1 LIG 0.213823 - 23 C17 19.436 27.926 57.049 cd 1 LIG -0.097662 - 24 C18 19.887 28.118 58.310 cc 1 LIG -0.191372 - 25 C19 20.207 29.435 58.832 c 1 LIG 0.560133 - 26 O2 20.645 29.597 59.973 o 1 LIG -0.618700 - 27 C20 18.791 28.811 54.746 ca 1 LIG 0.109771 - 28 C21 19.108 29.754 53.752 ca 1 LIG -0.182337 - 29 C22 18.704 29.565 52.433 ca 1 LIG -0.130691 - 30 C23 17.973 28.435 52.081 ca 1 LIG -0.174995 - 31 C24 17.645 27.486 53.054 ca 1 LIG 0.194504 - 32 C25 18.063 27.667 54.375 ca 1 LIG -0.232451 - 33 C26 16.866 26.314 52.678 cg 1 LIG 0.206892 - 34 N6 16.247 25.383 52.377 n1 1 LIG -0.385984 - 35 C27 21.932 32.661 56.528 ca 1 LIG -0.222948 - 36 C28 25.062 33.030 47.954 c3 1 LIG -0.079049 - 37 C29 25.264 31.892 46.939 c3 1 LIG 0.014886 - 38 H1 25.179 28.442 47.275 hx 1 LIG 0.136550 - 39 H2 26.319 29.453 46.328 hx 1 LIG 0.136550 - 40 H3 24.569 29.422 45.888 hx 1 LIG 0.136550 - 41 H4 22.912 30.481 47.461 hx 1 LIG 0.081988 - 42 H5 23.564 29.478 48.776 hx 1 LIG 0.081988 - 43 H6 24.118 31.444 50.126 hc 1 LIG 0.069004 - 44 H7 22.431 31.542 49.692 hc 1 LIG 0.069004 - 45 H8 22.923 33.122 47.869 hc 1 LIG 0.004716 - 46 H9 23.673 35.075 49.155 h1 1 LIG 0.027205 - 47 H10 22.465 34.181 49.984 h1 1 LIG 0.027205 - 48 H11 26.045 34.263 52.764 h4 1 LIG 0.067945 - 49 H12 22.020 33.130 51.754 h4 1 LIG 0.067945 - 50 H13 25.250 33.325 56.803 ha 1 LIG 0.167622 - 51 H14 24.805 32.672 59.108 ha 1 LIG 0.154348 - 52 H15 22.547 31.926 59.788 ha 1 LIG 0.155205 - 53 H16 20.142 32.007 59.331 h1 1 LIG 0.091058 - 54 H17 19.551 32.482 57.786 h1 1 LIG 0.091058 - 55 H18 19.248 26.908 56.741 ha 1 LIG 0.119920 - 56 H19 20.032 27.266 58.959 ha 1 LIG 0.141322 - 57 H20 19.676 30.640 53.993 ha 1 LIG 0.167128 - 58 H21 18.959 30.300 51.679 ha 1 LIG 0.154532 - 59 H22 17.667 28.304 51.052 ha 1 LIG 0.156287 - 60 H23 17.799 26.921 55.113 ha 1 LIG 0.152830 - 61 H24 21.116 32.644 55.821 ha 1 LIG 0.169328 - 62 H25 25.851 32.982 48.706 hc 1 LIG 0.069004 - 63 H26 25.191 33.989 47.449 hc 1 LIG 0.069004 - 64 H27 24.553 31.941 46.111 hx 1 LIG 0.081988 - 65 H28 26.281 31.890 46.544 hx 1 LIG 0.081988 - 66 H29 25.736 30.509 48.410 hn 1 LIG 0.222375 -@BOND - 1 1 2 1 - 2 1 38 1 - 3 1 39 1 - 4 1 40 1 - 5 2 3 1 - 6 2 37 1 - 7 2 66 1 - 8 3 4 1 - 9 3 41 1 - 10 3 42 1 - 11 4 5 1 - 12 4 43 1 - 13 4 44 1 - 14 5 6 1 - 15 5 36 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 2 - 58 29 58 1 - 59 30 31 1 - 60 30 59 1 - 61 31 32 2 - 62 31 33 1 - 63 32 60 1 - 64 33 34 3 - 65 35 61 1 - 66 36 37 1 - 67 36 62 1 - 68 36 63 1 - 69 37 64 1 - 70 37 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum_sybyl.mol2 deleted file mode 100644 index 32e189d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402762-1/vacuum_sybyl.mol2 +++ /dev/null @@ -1,145 +0,0 @@ -@MOLECULE -LIG -66 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 25.297 29.365 46.702 C.aa 1 LIG -0.228639 - 2 N1 25.047 30.546 47.665 N.ab 1 LIG 0.040225 - 3 C2 23.634 30.443 48.282 C.ad 1 LIG 0.014886 - 4 C3 23.440 31.592 49.283 C.ae 1 LIG -0.079049 - 5 C4 23.681 32.977 48.643 C.af 1 LIG 0.062243 - 6 C5 23.502 34.124 49.660 C.ah 1 LIG 0.199044 - 7 O1 24.471 34.034 50.709 O.ai 1 LIG -0.405395 - 8 C6 24.094 33.759 52.011 C.aj 1 LIG 0.084805 - 9 C7 25.046 33.933 53.016 C.ak 1 LIG 0.215026 - 10 N2 24.779 33.742 54.334 N.an 1 LIG -0.556715 - 11 C8 23.518 33.336 54.658 C.ao 1 LIG 0.603112 - 12 N3 22.528 33.116 53.749 N.ap 1 LIG -0.556715 - 13 C9 22.830 33.325 52.440 C.aq 1 LIG 0.215026 - 14 C10 23.224 33.031 56.103 C.av 1 LIG -0.024036 - 15 C11 24.241 33.044 57.071 C.aw 1 LIG -0.165958 - 16 C12 23.995 32.664 58.390 C.ax 1 LIG -0.132509 - 17 C13 22.723 32.255 58.774 C.ay 1 LIG -0.185789 - 18 C14 21.681 32.251 57.843 C.az 1 LIG 0.097480 - 19 C15 20.278 31.822 58.263 C.bb 1 LIG 0.027044 - 20 N4 19.960 30.428 57.906 N.bc 1 LIG 0.041936 - 21 N5 19.506 30.220 56.599 N.bd 1 LIG -0.401490 - 22 C16 19.247 29.039 56.135 C.bf 1 LIG 0.213823 - 23 C17 19.436 27.926 57.049 C.bg 1 LIG -0.097662 - 24 C18 19.887 28.118 58.310 C.bh 1 LIG -0.191372 - 25 C19 20.207 29.435 58.832 C.bj 1 LIG 0.560133 - 26 O2 20.645 29.597 59.973 O.bk 1 LIG -0.618700 - 27 C20 18.791 28.811 54.746 C.bl 1 LIG 0.109771 - 28 C21 19.108 29.754 53.752 C.bm 1 LIG -0.182337 - 29 C22 18.704 29.565 52.433 C.bn 1 LIG -0.130691 - 30 C23 17.973 28.435 52.081 C.bo 1 LIG -0.174995 - 31 C24 17.645 27.486 53.054 C.bp 1 LIG 0.194504 - 32 C25 18.063 27.667 54.375 C.bq 1 LIG -0.232451 - 33 C26 16.866 26.314 52.678 C.bs 1 LIG 0.206892 - 34 N6 16.247 25.383 52.377 N.bt 1 LIG -0.385984 - 35 C27 21.932 32.661 56.528 C.bu 1 LIG -0.222948 - 36 C28 25.062 33.030 47.954 C.bv 1 LIG -0.079049 - 37 C29 25.264 31.892 46.939 C.bw 1 LIG 0.014886 - 38 H1 25.179 28.442 47.275 H.bx 1 LIG 0.136550 - 39 H2 26.319 29.453 46.328 H.by 1 LIG 0.136550 - 40 H3 24.569 29.422 45.888 H.bz 1 LIG 0.136550 - 41 H4 22.912 30.481 47.461 H.cb 1 LIG 0.081988 - 42 H5 23.564 29.478 48.776 H.ci 1 LIG 0.081988 - 43 H6 24.118 31.444 50.126 H.cj 1 LIG 0.069004 - 44 H7 22.431 31.542 49.692 H.ck 1 LIG 0.069004 - 45 H8 22.923 33.122 47.869 H.cm 1 LIG 0.004716 - 46 H9 23.673 35.075 49.155 H.cn 1 LIG 0.027205 - 47 H10 22.465 34.181 49.984 H.ct 1 LIG 0.027205 - 48 H11 26.045 34.263 52.764 H.cw 1 LIG 0.067945 - 49 H12 22.020 33.130 51.754 H.da 1 LIG 0.067945 - 50 H13 25.250 33.325 56.803 H.db 1 LIG 0.167622 - 51 H14 24.805 32.672 59.108 H.dc 1 LIG 0.154348 - 52 H15 22.547 31.926 59.788 H.dd 1 LIG 0.155205 - 53 H16 20.142 32.007 59.331 H.de 1 LIG 0.091058 - 54 H17 19.551 32.482 57.786 H.df 1 LIG 0.091058 - 55 H18 19.248 26.908 56.741 H.dg 1 LIG 0.119920 - 56 H19 20.032 27.266 58.959 H.dh 1 LIG 0.141322 - 57 H20 19.676 30.640 53.993 H.di 1 LIG 0.167128 - 58 H21 18.959 30.300 51.679 H.dj 1 LIG 0.154532 - 59 H22 17.667 28.304 51.052 H.dk 1 LIG 0.156287 - 60 H23 17.799 26.921 55.113 H.dl 1 LIG 0.152830 - 61 H24 21.116 32.644 55.821 H.dm 1 LIG 0.169328 - 62 H25 25.851 32.982 48.706 H.dn 1 LIG 0.069004 - 63 H26 25.191 33.989 47.449 H.do 1 LIG 0.069004 - 64 H27 24.553 31.941 46.111 H.dp 1 LIG 0.081988 - 65 H28 26.281 31.890 46.544 H.dq 1 LIG 0.081988 - 66 H29 25.736 30.509 48.410 H.dr 1 LIG 0.222375 -@BOND - 1 1 2 1 - 2 1 38 1 - 3 1 39 1 - 4 1 40 1 - 5 2 3 1 - 6 2 37 1 - 7 2 66 1 - 8 3 4 1 - 9 3 41 1 - 10 3 42 1 - 11 4 5 1 - 12 4 43 1 - 13 4 44 1 - 14 5 6 1 - 15 5 36 1 - 16 5 45 1 - 17 6 7 1 - 18 6 46 1 - 19 6 47 1 - 20 7 8 1 - 21 8 9 2 - 22 8 13 1 - 23 9 10 1 - 24 9 48 1 - 25 10 11 2 - 26 11 12 1 - 27 11 14 1 - 28 12 13 2 - 29 13 49 1 - 30 14 15 2 - 31 14 35 1 - 32 15 16 1 - 33 15 50 1 - 34 16 17 2 - 35 16 51 1 - 36 17 18 1 - 37 17 52 1 - 38 18 19 1 - 39 18 35 2 - 40 19 20 1 - 41 19 53 1 - 42 19 54 1 - 43 20 21 1 - 44 20 25 1 - 45 21 22 2 - 46 22 23 1 - 47 22 27 1 - 48 23 24 2 - 49 23 55 1 - 50 24 25 1 - 51 24 56 1 - 52 25 26 2 - 53 27 28 2 - 54 27 32 1 - 55 28 29 1 - 56 28 57 1 - 57 29 30 2 - 58 29 58 1 - 59 30 31 1 - 60 30 59 1 - 61 31 32 2 - 62 31 33 1 - 63 32 60 1 - 64 33 34 3 - 65 35 61 1 - 66 36 37 1 - 67 36 62 1 - 68 36 63 1 - 69 37 64 1 - 70 37 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L1.frcmod deleted file mode 100644 index 345f9c5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L1.frcmod +++ /dev/null @@ -1,497 +0,0 @@ -Force Field parameters of XSINRHAIBWWSLP-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 15.999 -an 12.011 -ao 15.999 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 14.007 -bc 14.007 -bd 12.011 -bf 12.011 -bg 32.060 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 35.453 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 222.600 1.511 -ab-bw 386.500 1.091 -ab-bx 386.500 1.091 -ad-ae 222.600 1.511 -ad-ah 222.600 1.511 -ad-do 482.900 1.030 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -af-cj 375.900 1.097 -ah-ai 232.500 1.538 -ah-ck 386.500 1.091 -ah-cm 386.500 1.091 -ai-aj 232.500 1.538 -ai-cn 375.900 1.097 -ai-ct 375.900 1.097 -aj-ak 284.800 1.432 -aj-cw 375.900 1.097 -aj-da 375.900 1.097 -ak-an 372.900 1.358 -an-ao 652.600 1.218 -an-ap 356.200 1.379 -ap-aq 315.200 1.412 -ap-db 527.300 1.013 -aq-av 378.600 1.398 -aq-bs 378.600 1.398 -av-aw 378.600 1.398 -av-dc 395.700 1.086 -aw-ax 378.600 1.398 -aw-dd 395.700 1.086 -ax-ay 378.600 1.398 -ax-de 395.700 1.086 -ay-az 250.300 1.516 -ay-bs 378.600 1.398 -az-bb 263.800 1.462 -az-df 375.900 1.097 -az-dg 375.900 1.097 -bb-bc 295.300 1.360 -bb-bh 356.200 1.379 -bc-bd 507.000 1.287 -bd-bf 250.100 1.516 -bd-bk 286.500 1.476 -bf-bg 183.000 1.839 -bf-dh 375.900 1.097 -bf-di 375.900 1.097 -bg-bh 204.400 1.800 -bh-bj 652.600 1.218 -bk-bl 378.600 1.398 -bk-bq 378.600 1.398 -bl-bm 378.600 1.398 -bl-dj 395.700 1.086 -bm-bn 378.600 1.398 -bm-dk 395.700 1.086 -bn-bo 182.000 1.750 -bn-bp 378.600 1.398 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-dm 395.700 1.086 -bs-dn 395.700 1.086 - -ANGLE -aa-ab-ad 81.000 114.210 -aa-ab-bw 46.700 110.560 -aa-ab-bx 46.700 110.560 -ab-aa-bt 46.800 109.800 -ab-aa-bu 46.800 109.800 -ab-aa-bv 46.800 109.800 -ab-ad-ae 64.500 109.660 -ab-ad-ah 64.500 109.660 -ab-ad-do 46.200 110.110 -ad-ab-bw 60.100 108.010 -ad-ab-bx 60.100 108.010 -ad-ae-af 81.000 114.210 -ad-ae-by 60.100 108.010 -ad-ae-bz 60.100 108.010 -ad-ah-ai 81.000 114.210 -ad-ah-ck 60.100 108.010 -ad-ah-cm 60.100 108.010 -ae-ad-ah 64.500 109.660 -ae-ad-do 46.200 110.110 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -ae-af-cj 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -ah-ad-do 46.200 110.110 -ah-ai-aj 64.900 111.510 -ah-ai-cn 46.800 109.800 -ah-ai-ct 46.800 109.800 -ai-ah-ck 46.700 110.560 -ai-ah-cm 46.700 110.560 -ai-aj-ak 85.300 107.970 -ai-aj-cw 46.900 109.560 -ai-aj-da 46.900 109.560 -aj-ai-cn 46.800 109.800 -aj-ai-ct 46.800 109.800 -aj-ak-an 66.900 115.980 -ak-aj-cw 62.400 109.780 -ak-aj-da 62.400 109.780 -ak-an-ao 114.800 123.250 -ak-an-ap 115.500 109.220 -an-ap-aq 65.700 123.710 -an-ap-db 48.700 117.550 -ao-an-ap 113.800 123.050 -ap-aq-av 85.600 120.190 -ap-aq-bs 85.600 120.190 -aq-ap-db 48.000 116.000 -aq-av-aw 68.800 120.020 -aq-av-dc 48.700 119.880 -aq-bs-ay 68.800 120.020 -aq-bs-dn 48.700 119.880 -av-aq-bs 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-dd 48.700 119.880 -aw-av-dc 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-de 48.700 119.880 -ax-aw-dd 48.700 119.880 -ax-ay-az 65.600 120.770 -ax-ay-bs 68.800 120.020 -ay-ax-de 48.700 119.880 -ay-az-bb 83.500 112.380 -ay-az-df 47.500 109.560 -ay-az-dg 47.500 109.560 -ay-bs-dn 48.700 119.880 -az-ay-bs 65.600 120.770 -az-bb-bc 81.800 121.710 -az-bb-bh 65.300 120.690 -bb-az-df 61.500 108.880 -bb-az-dg 61.500 108.880 -bb-bc-bd 88.700 117.980 -bb-bh-bg 82.500 110.290 -bb-bh-bj 113.800 123.050 -bc-bb-bh 85.200 119.910 -bc-bd-bf 83.800 122.730 -bc-bd-bk 86.100 120.720 -bd-bf-bg 63.300 110.720 -bd-bf-dh 47.500 109.540 -bd-bf-di 47.500 109.540 -bd-bk-bl 66.600 120.820 -bd-bk-bq 66.600 120.820 -bf-bd-bk 64.500 119.240 -bf-bg-bh 71.800 99.160 -bg-bf-dh 42.500 108.760 -bg-bf-di 42.500 108.760 -bg-bh-bj 79.000 123.320 -bk-bl-bm 68.800 120.020 -bk-bl-dj 48.700 119.880 -bk-bq-bp 68.800 120.020 -bk-bq-dm 48.700 119.880 -bl-bk-bq 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dk 48.700 119.880 -bm-bl-dj 48.700 119.880 -bm-bn-bo 72.100 119.390 -bm-bn-bp 68.800 120.020 -bn-bm-dk 48.700 119.880 -bn-bp-bq 68.800 120.020 -bn-bp-dl 48.700 119.880 -bo-bn-bp 72.100 119.390 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bt-aa-bu 39.000 107.580 -bt-aa-bv 39.000 107.580 -bu-aa-bv 39.000 107.580 -bw-ab-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cb-af-cj 39.000 107.580 -ci-af-cj 39.000 107.580 -ck-ah-cm 38.800 109.750 -cn-ai-ct 39.000 107.580 -cw-aj-da 38.800 108.460 -df-az-dg 38.800 108.460 -dh-bf-di 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-aj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-ct 1 0.155600 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0.09880 -bs 1.86059 0.09880 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.05932 0.02080 -cm 1.05932 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L1.mol2 deleted file mode 100644 index cd452ec..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L1.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -L1 -63 65 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.473 31.002 48.004 aa 1 L1 -0.289438 - 2 C2 24.530 32.442 47.462 ab 1 L1 0.226762 - 3 N1 25.847 33.126 47.917 ad 1 L1 -0.640419 - 4 C3 26.558 33.824 46.727 ae 1 L1 0.226762 - 5 C4 27.968 34.313 47.098 af 1 L1 -0.289438 - 6 C5 25.704 34.057 49.151 ah 1 L1 0.161695 - 7 C6 25.020 33.369 50.341 ai 1 L1 -0.073947 - 8 C7 25.121 34.220 51.610 aj 1 L1 0.213218 - 9 O1 24.209 33.707 52.569 ak 1 L1 -0.497884 - 10 C8 24.427 33.843 53.882 an 1 L1 0.850841 - 11 O2 25.447 34.326 54.376 ao 1 L1 -0.601922 - 12 N2 23.314 33.349 54.543 ap 1 L1 -0.500888 - 13 C9 23.120 33.098 55.909 aq 1 L1 0.210683 - 14 C10 24.141 33.126 56.869 av 1 L1 -0.211409 - 15 C11 23.870 32.766 58.190 aw 1 L1 -0.131144 - 16 C12 22.588 32.361 58.557 ax 1 L1 -0.195841 - 17 C13 21.564 32.320 57.608 ay 1 L1 0.096206 - 18 C14 20.156 31.885 58.008 az 1 L1 0.040090 - 19 N3 19.864 30.472 57.694 bb 1 L1 -0.105187 - 20 N4 19.389 30.228 56.440 bc 1 L1 -0.425685 - 21 C15 19.044 29.092 55.952 bd 1 L1 0.184681 - 22 C16 19.213 27.746 56.682 bf 1 L1 -0.052734 - 23 S1 19.899 27.756 58.376 bg 1 L1 -0.219267 - 24 C17 20.183 29.532 58.686 bh 1 L1 0.683079 - 25 O3 20.647 29.822 59.792 bj 1 L1 -0.568211 - 26 C18 18.416 29.039 54.600 bk 1 L1 0.126137 - 27 C19 17.946 30.214 53.982 bl 1 L1 -0.184567 - 28 C20 17.344 30.169 52.726 bm 1 L1 -0.193124 - 29 C21 17.205 28.951 52.070 bn 1 L1 0.170836 - 30 Cl1 16.474 28.898 50.507 bo 1 L1 -0.119336 - 31 C22 17.653 27.776 52.664 bp 1 L1 -0.193124 - 32 C23 18.247 27.819 53.922 bq 1 L1 -0.184567 - 33 C24 21.833 32.706 56.291 bs 1 L1 -0.266902 - 34 H1 23.597 30.481 47.610 bt 1 L1 0.111278 - 35 H2 24.403 30.961 49.089 bu 1 L1 0.111278 - 36 H3 25.353 30.426 47.709 bv 1 L1 0.111278 - 37 H4 24.518 32.425 46.370 bw 1 L1 0.067250 - 38 H5 23.698 33.069 47.788 bx 1 L1 0.067250 - 39 H6 26.620 33.066 45.942 by 1 L1 0.067250 - 40 H7 25.900 34.632 46.400 bz 1 L1 0.067250 - 41 H8 28.506 34.632 46.205 cb 1 L1 0.111278 - 42 H9 28.557 33.528 47.573 ci 1 L1 0.111278 - 43 H10 27.942 35.173 47.769 cj 1 L1 0.111278 - 44 H11 26.722 34.326 49.428 ck 1 L1 0.080535 - 45 H12 25.169 34.948 48.814 cm 1 L1 0.080535 - 46 H13 23.968 33.204 50.112 cn 1 L1 0.053485 - 47 H14 25.467 32.394 50.532 ct 1 L1 0.053485 - 48 H15 26.150 34.216 51.975 cw 1 L1 0.051348 - 49 H16 24.858 35.257 51.397 da 1 L1 0.051348 - 50 H17 22.540 33.108 53.944 db 1 L1 0.311654 - 51 H18 25.154 33.409 56.620 dc 1 L1 0.190357 - 52 H19 24.663 32.789 58.924 dd 1 L1 0.158851 - 53 H20 22.396 32.066 59.576 de 1 L1 0.163593 - 54 H21 19.979 32.118 59.061 df 1 L1 0.078145 - 55 H22 19.435 32.517 57.489 dg 1 L1 0.078145 - 56 H23 18.247 27.243 56.752 dh 1 L1 0.109790 - 57 H24 19.877 27.100 56.107 di 1 L1 0.109790 - 58 H25 18.035 31.173 54.471 dj 1 L1 0.167714 - 59 H26 16.990 31.077 52.261 dk 1 L1 0.173278 - 60 H27 17.549 26.830 52.150 dl 1 L1 0.173278 - 61 H28 18.579 26.880 54.337 dm 1 L1 0.167714 - 62 H29 21.038 32.661 55.559 dn 1 L1 0.138057 - 63 H30 26.466 32.374 48.211 do 1 L1 0.426275 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 37 1 - 7 2 38 1 - 8 3 4 1 - 9 3 6 1 - 10 3 63 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 41 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 7 46 1 - 22 7 47 1 - 23 8 9 1 - 24 8 48 1 - 25 8 49 1 - 26 9 10 1 - 27 10 11 2 - 28 10 12 1 - 29 12 13 1 - 30 12 50 1 - 31 13 14 2 - 32 13 33 1 - 33 14 15 1 - 34 14 51 1 - 35 15 16 2 - 36 15 52 1 - 37 16 17 1 - 38 16 53 1 - 39 17 18 1 - 40 17 33 2 - 41 18 19 1 - 42 18 54 1 - 43 18 55 1 - 44 19 20 1 - 45 19 24 1 - 46 20 21 2 - 47 21 22 1 - 48 21 26 1 - 49 22 23 1 - 50 22 56 1 - 51 22 57 1 - 52 23 24 1 - 53 24 25 2 - 54 26 27 2 - 55 26 32 1 - 56 27 28 1 - 57 27 58 1 - 58 28 29 2 - 59 28 59 1 - 60 29 30 1 - 61 29 31 1 - 62 31 32 2 - 63 31 60 1 - 64 32 61 1 - 65 33 62 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L2.frcmod deleted file mode 100644 index 345f9c5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L2.frcmod +++ /dev/null @@ -1,497 +0,0 @@ -Force Field parameters of XSINRHAIBWWSLP-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 15.999 -an 12.011 -ao 15.999 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 14.007 -bc 14.007 -bd 12.011 -bf 12.011 -bg 32.060 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 35.453 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 222.600 1.511 -ab-bw 386.500 1.091 -ab-bx 386.500 1.091 -ad-ae 222.600 1.511 -ad-ah 222.600 1.511 -ad-do 482.900 1.030 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -af-cj 375.900 1.097 -ah-ai 232.500 1.538 -ah-ck 386.500 1.091 -ah-cm 386.500 1.091 -ai-aj 232.500 1.538 -ai-cn 375.900 1.097 -ai-ct 375.900 1.097 -aj-ak 284.800 1.432 -aj-cw 375.900 1.097 -aj-da 375.900 1.097 -ak-an 372.900 1.358 -an-ao 652.600 1.218 -an-ap 356.200 1.379 -ap-aq 315.200 1.412 -ap-db 527.300 1.013 -aq-av 378.600 1.398 -aq-bs 378.600 1.398 -av-aw 378.600 1.398 -av-dc 395.700 1.086 -aw-ax 378.600 1.398 -aw-dd 395.700 1.086 -ax-ay 378.600 1.398 -ax-de 395.700 1.086 -ay-az 250.300 1.516 -ay-bs 378.600 1.398 -az-bb 263.800 1.462 -az-df 375.900 1.097 -az-dg 375.900 1.097 -bb-bc 295.300 1.360 -bb-bh 356.200 1.379 -bc-bd 507.000 1.287 -bd-bf 250.100 1.516 -bd-bk 286.500 1.476 -bf-bg 183.000 1.839 -bf-dh 375.900 1.097 -bf-di 375.900 1.097 -bg-bh 204.400 1.800 -bh-bj 652.600 1.218 -bk-bl 378.600 1.398 -bk-bq 378.600 1.398 -bl-bm 378.600 1.398 -bl-dj 395.700 1.086 -bm-bn 378.600 1.398 -bm-dk 395.700 1.086 -bn-bo 182.000 1.750 -bn-bp 378.600 1.398 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-dm 395.700 1.086 -bs-dn 395.700 1.086 - -ANGLE -aa-ab-ad 81.000 114.210 -aa-ab-bw 46.700 110.560 -aa-ab-bx 46.700 110.560 -ab-aa-bt 46.800 109.800 -ab-aa-bu 46.800 109.800 -ab-aa-bv 46.800 109.800 -ab-ad-ae 64.500 109.660 -ab-ad-ah 64.500 109.660 -ab-ad-do 46.200 110.110 -ad-ab-bw 60.100 108.010 -ad-ab-bx 60.100 108.010 -ad-ae-af 81.000 114.210 -ad-ae-by 60.100 108.010 -ad-ae-bz 60.100 108.010 -ad-ah-ai 81.000 114.210 -ad-ah-ck 60.100 108.010 -ad-ah-cm 60.100 108.010 -ae-ad-ah 64.500 109.660 -ae-ad-do 46.200 110.110 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -ae-af-cj 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -ah-ad-do 46.200 110.110 -ah-ai-aj 64.900 111.510 -ah-ai-cn 46.800 109.800 -ah-ai-ct 46.800 109.800 -ai-ah-ck 46.700 110.560 -ai-ah-cm 46.700 110.560 -ai-aj-ak 85.300 107.970 -ai-aj-cw 46.900 109.560 -ai-aj-da 46.900 109.560 -aj-ai-cn 46.800 109.800 -aj-ai-ct 46.800 109.800 -aj-ak-an 66.900 115.980 -ak-aj-cw 62.400 109.780 -ak-aj-da 62.400 109.780 -ak-an-ao 114.800 123.250 -ak-an-ap 115.500 109.220 -an-ap-aq 65.700 123.710 -an-ap-db 48.700 117.550 -ao-an-ap 113.800 123.050 -ap-aq-av 85.600 120.190 -ap-aq-bs 85.600 120.190 -aq-ap-db 48.000 116.000 -aq-av-aw 68.800 120.020 -aq-av-dc 48.700 119.880 -aq-bs-ay 68.800 120.020 -aq-bs-dn 48.700 119.880 -av-aq-bs 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-dd 48.700 119.880 -aw-av-dc 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-de 48.700 119.880 -ax-aw-dd 48.700 119.880 -ax-ay-az 65.600 120.770 -ax-ay-bs 68.800 120.020 -ay-ax-de 48.700 119.880 -ay-az-bb 83.500 112.380 -ay-az-df 47.500 109.560 -ay-az-dg 47.500 109.560 -ay-bs-dn 48.700 119.880 -az-ay-bs 65.600 120.770 -az-bb-bc 81.800 121.710 -az-bb-bh 65.300 120.690 -bb-az-df 61.500 108.880 -bb-az-dg 61.500 108.880 -bb-bc-bd 88.700 117.980 -bb-bh-bg 82.500 110.290 -bb-bh-bj 113.800 123.050 -bc-bb-bh 85.200 119.910 -bc-bd-bf 83.800 122.730 -bc-bd-bk 86.100 120.720 -bd-bf-bg 63.300 110.720 -bd-bf-dh 47.500 109.540 -bd-bf-di 47.500 109.540 -bd-bk-bl 66.600 120.820 -bd-bk-bq 66.600 120.820 -bf-bd-bk 64.500 119.240 -bf-bg-bh 71.800 99.160 -bg-bf-dh 42.500 108.760 -bg-bf-di 42.500 108.760 -bg-bh-bj 79.000 123.320 -bk-bl-bm 68.800 120.020 -bk-bl-dj 48.700 119.880 -bk-bq-bp 68.800 120.020 -bk-bq-dm 48.700 119.880 -bl-bk-bq 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dk 48.700 119.880 -bm-bl-dj 48.700 119.880 -bm-bn-bo 72.100 119.390 -bm-bn-bp 68.800 120.020 -bn-bm-dk 48.700 119.880 -bn-bp-bq 68.800 120.020 -bn-bp-dl 48.700 119.880 -bo-bn-bp 72.100 119.390 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bt-aa-bu 39.000 107.580 -bt-aa-bv 39.000 107.580 -bu-aa-bv 39.000 107.580 -bw-ab-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cb-af-cj 39.000 107.580 -ci-af-cj 39.000 107.580 -ck-ah-cm 38.800 109.750 -cn-ai-ct 39.000 107.580 -cw-aj-da 38.800 108.460 -df-az-dg 38.800 108.460 -dh-bf-di 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-aj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ap 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bs 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-db 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bs-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bs-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bs-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-db 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bs-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bg-bf 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bl 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bq 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dh 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-di 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dh 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dh 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-di 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-di 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bq-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bq-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bk-bl-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-ap-db 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-av-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ay-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ay-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ay-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ab-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ah-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ah-ai-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ah-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ah-ai-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ai-aj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ai-aj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ai-aj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ai-aj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-av-aw-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-aw-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bl-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ak-ao-an-ap 1.100000 180.000 2.0 -ap-av-aq-bs 1.100000 180.000 2.0 -aq-aw-av-dc 1.100000 180.000 2.0 -av-ax-aw-dd 1.100000 180.000 2.0 -aw-ay-ax-de 1.100000 180.000 2.0 -ax-az-ay-bs 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bb-bg-bh-bj 1.100000 180.000 2.0 -bd-bl-bk-bq 1.100000 180.000 2.0 -bk-bm-bl-dj 1.100000 180.000 2.0 -bl-bn-bm-dk 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bn-bq-bp-dl 1.100000 180.000 2.0 -bk-bp-bq-dm 1.100000 180.000 2.0 -aq-ay-bs-dn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.45280 2.54530 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.77130 0.07260 -an 1.86059 0.09880 -ao 1.71069 0.14630 -ap 1.83522 0.11740 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.90689 0.10780 -bb 1.78522 0.16360 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.90689 0.10780 -bg 1.98249 0.28240 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.94522 0.26380 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.05932 0.02080 -cm 1.05932 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L2.mol2 deleted file mode 100644 index 6ae9cb0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/L2.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -L2 -63 65 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.473 31.002 48.004 aa 1 L2 -0.289438 - 2 C2 24.530 32.442 47.462 ab 1 L2 0.226762 - 3 N1 25.847 33.126 47.917 ad 1 L2 -0.640419 - 4 C3 26.558 33.824 46.727 ae 1 L2 0.226762 - 5 C4 27.968 34.313 47.098 af 1 L2 -0.289438 - 6 C5 25.704 34.057 49.151 ah 1 L2 0.161695 - 7 C6 25.020 33.369 50.341 ai 1 L2 -0.073947 - 8 C7 25.121 34.220 51.610 aj 1 L2 0.213218 - 9 O1 24.209 33.707 52.569 ak 1 L2 -0.497884 - 10 C8 24.427 33.843 53.882 an 1 L2 0.850841 - 11 O2 25.447 34.326 54.376 ao 1 L2 -0.601922 - 12 N2 23.314 33.349 54.543 ap 1 L2 -0.500888 - 13 C9 23.120 33.098 55.909 aq 1 L2 0.210683 - 14 C10 24.141 33.126 56.869 av 1 L2 -0.211409 - 15 C11 23.870 32.766 58.190 aw 1 L2 -0.131144 - 16 C12 22.588 32.361 58.557 ax 1 L2 -0.195841 - 17 C13 21.564 32.320 57.608 ay 1 L2 0.096206 - 18 C14 20.156 31.885 58.008 az 1 L2 0.040090 - 19 N3 19.864 30.472 57.694 bb 1 L2 -0.105187 - 20 N4 19.389 30.228 56.440 bc 1 L2 -0.425685 - 21 C15 19.044 29.092 55.952 bd 1 L2 0.184681 - 22 C16 19.213 27.746 56.682 bf 1 L2 -0.052734 - 23 S1 19.899 27.756 58.376 bg 1 L2 -0.219267 - 24 C17 20.183 29.532 58.686 bh 1 L2 0.683079 - 25 O3 20.647 29.822 59.792 bj 1 L2 -0.568211 - 26 C18 18.416 29.039 54.600 bk 1 L2 0.126137 - 27 C19 17.946 30.214 53.982 bl 1 L2 -0.184567 - 28 C20 17.344 30.169 52.726 bm 1 L2 -0.193124 - 29 C21 17.205 28.951 52.070 bn 1 L2 0.170836 - 30 Cl1 16.474 28.898 50.507 bo 1 L2 -0.119336 - 31 C22 17.653 27.776 52.664 bp 1 L2 -0.193124 - 32 C23 18.247 27.819 53.922 bq 1 L2 -0.184567 - 33 C24 21.833 32.706 56.291 bs 1 L2 -0.266902 - 34 H1 23.597 30.481 47.610 bt 1 L2 0.111278 - 35 H2 24.403 30.961 49.089 bu 1 L2 0.111278 - 36 H3 25.353 30.426 47.709 bv 1 L2 0.111278 - 37 H4 24.518 32.425 46.370 bw 1 L2 0.067250 - 38 H5 23.698 33.069 47.788 bx 1 L2 0.067250 - 39 H6 26.620 33.066 45.942 by 1 L2 0.067250 - 40 H7 25.900 34.632 46.400 bz 1 L2 0.067250 - 41 H8 28.506 34.632 46.205 cb 1 L2 0.111278 - 42 H9 28.557 33.528 47.573 ci 1 L2 0.111278 - 43 H10 27.942 35.173 47.769 cj 1 L2 0.111278 - 44 H11 26.722 34.326 49.428 ck 1 L2 0.080535 - 45 H12 25.169 34.948 48.814 cm 1 L2 0.080535 - 46 H13 23.968 33.204 50.112 cn 1 L2 0.053485 - 47 H14 25.467 32.394 50.532 ct 1 L2 0.053485 - 48 H15 26.150 34.216 51.975 cw 1 L2 0.051348 - 49 H16 24.858 35.257 51.397 da 1 L2 0.051348 - 50 H17 22.540 33.108 53.944 db 1 L2 0.311654 - 51 H18 25.154 33.409 56.620 dc 1 L2 0.190357 - 52 H19 24.663 32.789 58.924 dd 1 L2 0.158851 - 53 H20 22.396 32.066 59.576 de 1 L2 0.163593 - 54 H21 19.979 32.118 59.061 df 1 L2 0.078145 - 55 H22 19.435 32.517 57.489 dg 1 L2 0.078145 - 56 H23 18.247 27.243 56.752 dh 1 L2 0.109790 - 57 H24 19.877 27.100 56.107 di 1 L2 0.109790 - 58 H25 18.035 31.173 54.471 dj 1 L2 0.167714 - 59 H26 16.990 31.077 52.261 dk 1 L2 0.173278 - 60 H27 17.549 26.830 52.150 dl 1 L2 0.173278 - 61 H28 18.579 26.880 54.337 dm 1 L2 0.167714 - 62 H29 21.038 32.661 55.559 dn 1 L2 0.138057 - 63 H30 26.466 32.374 48.211 do 1 L2 0.426275 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 37 1 - 7 2 38 1 - 8 3 4 1 - 9 3 6 1 - 10 3 63 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 41 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 7 46 1 - 22 7 47 1 - 23 8 9 1 - 24 8 48 1 - 25 8 49 1 - 26 9 10 1 - 27 10 11 2 - 28 10 12 1 - 29 12 13 1 - 30 12 50 1 - 31 13 14 2 - 32 13 33 1 - 33 14 15 1 - 34 14 51 1 - 35 15 16 2 - 36 15 52 1 - 37 16 17 1 - 38 16 53 1 - 39 17 18 1 - 40 17 33 2 - 41 18 19 1 - 42 18 54 1 - 43 18 55 1 - 44 19 20 1 - 45 19 24 1 - 46 20 21 2 - 47 21 22 1 - 48 21 26 1 - 49 22 23 1 - 50 22 56 1 - 51 22 57 1 - 52 23 24 1 - 53 24 25 2 - 54 26 27 2 - 55 26 32 1 - 56 27 28 1 - 57 27 58 1 - 58 28 29 2 - 59 28 59 1 - 60 29 30 1 - 61 29 31 1 - 62 31 32 2 - 63 31 60 1 - 64 32 61 1 - 65 33 62 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/leaprc_header deleted file mode 100644 index 95c8a07..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/leaprc_header +++ /dev/null @@ -1,66 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "N" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "C" "sp3" } - { "aj" "C" "sp3" } - { "ak" "O" "sp3" } - { "an" "C" "sp2" } - { "ao" "O" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp3" } - { "bb" "N" "sp3" } - { "bc" "N" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp3" } - { "bg" "S" "sp3" } - { "bh" "C" "sp2" } - { "bj" "O" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "Cl" "sp3" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp2" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/ligand.ac deleted file mode 100644 index b9e9edb..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/ligand.ac +++ /dev/null @@ -1,130 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H30 C24 N4 O3 S1 Cl1 -ATOM 1 C1 MOL 1 24.473 31.002 48.004 0.000000 c3 -ATOM 2 C2 MOL 1 24.530 32.442 47.462 0.000000 c3 -ATOM 3 N1 MOL 1 25.847 33.126 47.917 0.000000 nx -ATOM 4 C3 MOL 1 26.558 33.824 46.727 0.000000 c3 -ATOM 5 C4 MOL 1 27.968 34.313 47.098 0.000000 c3 -ATOM 6 C5 MOL 1 25.704 34.057 49.151 0.000000 c3 -ATOM 7 C6 MOL 1 25.020 33.369 50.341 0.000000 c3 -ATOM 8 C7 MOL 1 25.121 34.220 51.610 0.000000 c3 -ATOM 9 O1 MOL 1 24.209 33.707 52.569 0.000000 os -ATOM 10 C8 MOL 1 24.427 33.843 53.882 0.000000 c -ATOM 11 O2 MOL 1 25.447 34.326 54.376 0.000000 o -ATOM 12 N2 MOL 1 23.314 33.349 54.543 0.000000 ns -ATOM 13 C9 MOL 1 23.120 33.098 55.909 0.000000 ca -ATOM 14 C10 MOL 1 24.141 33.126 56.869 0.000000 ca -ATOM 15 C11 MOL 1 23.870 32.766 58.190 0.000000 ca -ATOM 16 C12 MOL 1 22.588 32.361 58.557 0.000000 ca -ATOM 17 C13 MOL 1 21.564 32.320 57.608 0.000000 ca -ATOM 18 C14 MOL 1 20.156 31.885 58.008 0.000000 c3 -ATOM 19 N3 MOL 1 19.864 30.472 57.694 0.000000 n -ATOM 20 N4 MOL 1 19.389 30.228 56.440 0.000000 n2 -ATOM 21 C15 MOL 1 19.044 29.092 55.952 0.000000 ce -ATOM 22 C16 MOL 1 19.213 27.746 56.682 0.000000 c3 -ATOM 23 S1 MOL 1 19.899 27.756 58.376 0.000000 ss -ATOM 24 C17 MOL 1 20.183 29.532 58.686 0.000000 c -ATOM 25 O3 MOL 1 20.647 29.822 59.792 0.000000 o -ATOM 26 C18 MOL 1 18.416 29.039 54.600 0.000000 ca -ATOM 27 C19 MOL 1 17.946 30.214 53.982 0.000000 ca -ATOM 28 C20 MOL 1 17.344 30.169 52.726 0.000000 ca -ATOM 29 C21 MOL 1 17.205 28.951 52.070 0.000000 ca -ATOM 30 Cl1 MOL 1 16.474 28.898 50.507 0.000000 cl -ATOM 31 C22 MOL 1 17.653 27.776 52.664 0.000000 ca -ATOM 32 C23 MOL 1 18.247 27.819 53.922 0.000000 ca -ATOM 33 C24 MOL 1 21.833 32.706 56.291 0.000000 ca -ATOM 34 H1 MOL 1 23.597 30.481 47.610 0.000000 hc -ATOM 35 H2 MOL 1 24.403 30.961 49.089 0.000000 hc -ATOM 36 H3 MOL 1 25.353 30.426 47.709 0.000000 hc -ATOM 37 H4 MOL 1 24.518 32.425 46.370 0.000000 hx -ATOM 38 H5 MOL 1 23.698 33.069 47.788 0.000000 hx -ATOM 39 H6 MOL 1 26.620 33.066 45.942 0.000000 hx -ATOM 40 H7 MOL 1 25.900 34.632 46.400 0.000000 hx -ATOM 41 H8 MOL 1 28.506 34.632 46.205 0.000000 hc -ATOM 42 H9 MOL 1 28.557 33.528 47.573 0.000000 hc -ATOM 43 H10 MOL 1 27.942 35.173 47.769 0.000000 hc -ATOM 44 H11 MOL 1 26.722 34.326 49.428 0.000000 hx -ATOM 45 H12 MOL 1 25.169 34.948 48.814 0.000000 hx -ATOM 46 H13 MOL 1 23.968 33.204 50.112 0.000000 hc -ATOM 47 H14 MOL 1 25.467 32.394 50.532 0.000000 hc -ATOM 48 H15 MOL 1 26.150 34.216 51.975 0.000000 h1 -ATOM 49 H16 MOL 1 24.858 35.257 51.397 0.000000 h1 -ATOM 50 H17 MOL 1 22.540 33.108 53.944 0.000000 hn -ATOM 51 H18 MOL 1 25.154 33.409 56.620 0.000000 ha -ATOM 52 H19 MOL 1 24.663 32.789 58.924 0.000000 ha -ATOM 53 H20 MOL 1 22.396 32.066 59.576 0.000000 ha -ATOM 54 H21 MOL 1 19.979 32.118 59.061 0.000000 h1 -ATOM 55 H22 MOL 1 19.435 32.517 57.489 0.000000 h1 -ATOM 56 H23 MOL 1 18.247 27.243 56.752 0.000000 h1 -ATOM 57 H24 MOL 1 19.877 27.100 56.107 0.000000 h1 -ATOM 58 H25 MOL 1 18.035 31.173 54.471 0.000000 ha -ATOM 59 H26 MOL 1 16.990 31.077 52.261 0.000000 ha -ATOM 60 H27 MOL 1 17.549 26.830 52.150 0.000000 ha -ATOM 61 H28 MOL 1 18.579 26.880 54.337 0.000000 ha -ATOM 62 H29 MOL 1 21.038 32.661 55.559 0.000000 ha -ATOM 63 H30 MOL 1 26.466 32.374 48.211 0.000000 hn -BOND 1 1 2 1 C1 C2 -BOND 2 1 34 1 C1 H1 -BOND 3 1 35 1 C1 H2 -BOND 4 1 36 1 C1 H3 -BOND 5 2 3 1 C2 N1 -BOND 6 2 37 1 C2 H4 -BOND 7 2 38 1 C2 H5 -BOND 8 3 4 1 N1 C3 -BOND 9 3 6 1 N1 C5 -BOND 10 3 63 1 N1 H30 -BOND 11 4 5 1 C3 C4 -BOND 12 4 39 1 C3 H6 -BOND 13 4 40 1 C3 H7 -BOND 14 5 41 1 C4 H8 -BOND 15 5 42 1 C4 H9 -BOND 16 5 43 1 C4 H10 -BOND 17 6 7 1 C5 C6 -BOND 18 6 44 1 C5 H11 -BOND 19 6 45 1 C5 H12 -BOND 20 7 8 1 C6 C7 -BOND 21 7 46 1 C6 H13 -BOND 22 7 47 1 C6 H14 -BOND 23 8 9 1 C7 O1 -BOND 24 8 48 1 C7 H15 -BOND 25 8 49 1 C7 H16 -BOND 26 9 10 1 O1 C8 -BOND 27 10 11 2 C8 O2 -BOND 28 10 12 1 C8 N2 -BOND 29 12 13 1 N2 C9 -BOND 30 12 50 1 N2 H17 -BOND 31 13 14 7 C9 C10 -BOND 32 13 33 8 C9 C24 -BOND 33 14 15 8 C10 C11 -BOND 34 14 51 1 C10 H18 -BOND 35 15 16 7 C11 C12 -BOND 36 15 52 1 C11 H19 -BOND 37 16 17 8 C12 C13 -BOND 38 16 53 1 C12 H20 -BOND 39 17 18 1 C13 C14 -BOND 40 17 33 7 C13 C24 -BOND 41 18 19 1 C14 N3 -BOND 42 18 54 1 C14 H21 -BOND 43 18 55 1 C14 H22 -BOND 44 19 20 1 N3 N4 -BOND 45 19 24 1 N3 C17 -BOND 46 20 21 2 N4 C15 -BOND 47 21 22 1 C15 C16 -BOND 48 21 26 1 C15 C18 -BOND 49 22 23 1 C16 S1 -BOND 50 22 56 1 C16 H23 -BOND 51 22 57 1 C16 H24 -BOND 52 23 24 1 S1 C17 -BOND 53 24 25 2 C17 O3 -BOND 54 26 27 7 C18 C19 -BOND 55 26 32 8 C18 C23 -BOND 56 27 28 8 C19 C20 -BOND 57 27 58 1 C19 H25 -BOND 58 28 29 7 C20 C21 -BOND 59 28 59 1 C20 H26 -BOND 60 29 30 1 C21 Cl1 -BOND 61 29 31 8 C21 C22 -BOND 62 31 32 7 C22 C23 -BOND 63 31 60 1 C22 H27 -BOND 64 32 61 1 C23 H28 -BOND 65 33 62 1 C24 H29 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/ligand.stxff deleted file mode 100644 index 364065a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/ligand.stxff +++ /dev/null @@ -1,167 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype n2 LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype ce LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ss LJ12_6 32.060 3.5324 0.2824 gaff nan nan -atomtype cl LJ12_6 35.450 3.4660 0.2638 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan - -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c os harmonic 1.358 372.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n n2 harmonic 1.360 295.30 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm ce n2 harmonic 1.287 507.00 gaff nan nan -bondterm c3 ce harmonic 1.516 250.10 gaff nan nan -bondterm ca ce harmonic 1.476 286.50 gaff nan nan -bondterm c3 ss harmonic 1.839 183.00 gaff nan nan -bondterm c ss harmonic 1.800 204.40 gaff nan nan -bondterm ca cl harmonic 1.750 182.00 gaff nan nan - -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c os c3 harmonic 115.980 66.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm o c os harmonic 123.250 114.800 gaff nan nan -angleterm ns c os harmonic 109.220 115.500 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n n2 harmonic 121.710 81.800 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm ce n2 n harmonic 117.980 88.700 gaff nan nan -angleterm n c ss harmonic 110.290 82.500 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n n2 harmonic 119.910 85.200 gaff nan nan -angleterm c3 ce n2 harmonic 122.730 83.800 gaff nan nan -angleterm ca ce n2 harmonic 120.720 86.100 gaff nan nan -angleterm ce c3 ss harmonic 110.720 63.300 gaff nan nan -angleterm ce c3 h1 harmonic 109.540 47.500 gaff nan nan -angleterm ca ca ce harmonic 120.820 66.600 gaff nan nan -angleterm c3 ce ca harmonic 119.240 64.500 gaff nan nan -angleterm c ss c3 harmonic 99.160 71.800 gaff nan nan -angleterm h1 c3 ss harmonic 108.760 42.500 gaff nan nan -angleterm o c ss harmonic 123.320 79.000 gaff nan nan -angleterm ca ca cl harmonic 119.390 72.100 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os c amber -0.8000 0.0000 0.3830 0.0000 gaff nan nan -dihedralterm o c os c3 amber -1.4000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm ns c os c3 amber 0.0000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n n2 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n n2 ce amber 0.0000 -0.4000 0.0000 0.0000 gaff nan nan -dihedralterm ss c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ce n2 n amber 0.0000 0.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ce n2 n amber 0.0000 0.8000 0.0000 0.0000 gaff nan nan -dihedralterm ss c n n2 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n n2 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ss c3 ce n2 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ce n2 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ce n2 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ce c3 ss c amber 0.0000 0.0000 0.3333 0.0000 gaff nan nan -dihedralterm ca ca ca ce amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ce ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ce c3 amber 0.0000 0.5400 0.0000 0.0000 gaff nan nan -dihedralterm n c ss c3 amber 0.0000 3.1000 0.0000 0.0000 gaff nan nan -dihedralterm o c ss c3 amber 0.0000 3.1000 0.0000 0.0000 gaff nan nan -dihedralterm c n n2 ce amber 0.0000 -0.4000 0.0000 0.0000 gaff nan nan -dihedralterm ss c3 ce ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ce ca amber 1.4700 0.0000 -0.3600 0.0000 gaff nan nan -dihedralterm ca ca ca cl amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cl ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os c amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n n2 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ss c amber 0.0000 0.0000 0.3333 0.0000 gaff nan nan - -improperterm ns o c os amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n n2 amber 1.1 gaff nan nan -improperterm c3 ca ce n2 amber 1.1 gaff nan nan -improperterm n o c ss amber 10.5 gaff nan nan -improperterm ca ca ca ce amber 1.1 gaff nan nan -improperterm ca ca ca cl amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum.frcmod deleted file mode 100644 index 345f9c5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum.frcmod +++ /dev/null @@ -1,497 +0,0 @@ -Force Field parameters of XSINRHAIBWWSLP-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 15.999 -an 12.011 -ao 15.999 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 14.007 -bc 14.007 -bd 12.011 -bf 12.011 -bg 32.060 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 35.453 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 222.600 1.511 -ab-bw 386.500 1.091 -ab-bx 386.500 1.091 -ad-ae 222.600 1.511 -ad-ah 222.600 1.511 -ad-do 482.900 1.030 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -af-cj 375.900 1.097 -ah-ai 232.500 1.538 -ah-ck 386.500 1.091 -ah-cm 386.500 1.091 -ai-aj 232.500 1.538 -ai-cn 375.900 1.097 -ai-ct 375.900 1.097 -aj-ak 284.800 1.432 -aj-cw 375.900 1.097 -aj-da 375.900 1.097 -ak-an 372.900 1.358 -an-ao 652.600 1.218 -an-ap 356.200 1.379 -ap-aq 315.200 1.412 -ap-db 527.300 1.013 -aq-av 378.600 1.398 -aq-bs 378.600 1.398 -av-aw 378.600 1.398 -av-dc 395.700 1.086 -aw-ax 378.600 1.398 -aw-dd 395.700 1.086 -ax-ay 378.600 1.398 -ax-de 395.700 1.086 -ay-az 250.300 1.516 -ay-bs 378.600 1.398 -az-bb 263.800 1.462 -az-df 375.900 1.097 -az-dg 375.900 1.097 -bb-bc 295.300 1.360 -bb-bh 356.200 1.379 -bc-bd 507.000 1.287 -bd-bf 250.100 1.516 -bd-bk 286.500 1.476 -bf-bg 183.000 1.839 -bf-dh 375.900 1.097 -bf-di 375.900 1.097 -bg-bh 204.400 1.800 -bh-bj 652.600 1.218 -bk-bl 378.600 1.398 -bk-bq 378.600 1.398 -bl-bm 378.600 1.398 -bl-dj 395.700 1.086 -bm-bn 378.600 1.398 -bm-dk 395.700 1.086 -bn-bo 182.000 1.750 -bn-bp 378.600 1.398 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-dm 395.700 1.086 -bs-dn 395.700 1.086 - -ANGLE -aa-ab-ad 81.000 114.210 -aa-ab-bw 46.700 110.560 -aa-ab-bx 46.700 110.560 -ab-aa-bt 46.800 109.800 -ab-aa-bu 46.800 109.800 -ab-aa-bv 46.800 109.800 -ab-ad-ae 64.500 109.660 -ab-ad-ah 64.500 109.660 -ab-ad-do 46.200 110.110 -ad-ab-bw 60.100 108.010 -ad-ab-bx 60.100 108.010 -ad-ae-af 81.000 114.210 -ad-ae-by 60.100 108.010 -ad-ae-bz 60.100 108.010 -ad-ah-ai 81.000 114.210 -ad-ah-ck 60.100 108.010 -ad-ah-cm 60.100 108.010 -ae-ad-ah 64.500 109.660 -ae-ad-do 46.200 110.110 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -ae-af-cj 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -ah-ad-do 46.200 110.110 -ah-ai-aj 64.900 111.510 -ah-ai-cn 46.800 109.800 -ah-ai-ct 46.800 109.800 -ai-ah-ck 46.700 110.560 -ai-ah-cm 46.700 110.560 -ai-aj-ak 85.300 107.970 -ai-aj-cw 46.900 109.560 -ai-aj-da 46.900 109.560 -aj-ai-cn 46.800 109.800 -aj-ai-ct 46.800 109.800 -aj-ak-an 66.900 115.980 -ak-aj-cw 62.400 109.780 -ak-aj-da 62.400 109.780 -ak-an-ao 114.800 123.250 -ak-an-ap 115.500 109.220 -an-ap-aq 65.700 123.710 -an-ap-db 48.700 117.550 -ao-an-ap 113.800 123.050 -ap-aq-av 85.600 120.190 -ap-aq-bs 85.600 120.190 -aq-ap-db 48.000 116.000 -aq-av-aw 68.800 120.020 -aq-av-dc 48.700 119.880 -aq-bs-ay 68.800 120.020 -aq-bs-dn 48.700 119.880 -av-aq-bs 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-dd 48.700 119.880 -aw-av-dc 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-de 48.700 119.880 -ax-aw-dd 48.700 119.880 -ax-ay-az 65.600 120.770 -ax-ay-bs 68.800 120.020 -ay-ax-de 48.700 119.880 -ay-az-bb 83.500 112.380 -ay-az-df 47.500 109.560 -ay-az-dg 47.500 109.560 -ay-bs-dn 48.700 119.880 -az-ay-bs 65.600 120.770 -az-bb-bc 81.800 121.710 -az-bb-bh 65.300 120.690 -bb-az-df 61.500 108.880 -bb-az-dg 61.500 108.880 -bb-bc-bd 88.700 117.980 -bb-bh-bg 82.500 110.290 -bb-bh-bj 113.800 123.050 -bc-bb-bh 85.200 119.910 -bc-bd-bf 83.800 122.730 -bc-bd-bk 86.100 120.720 -bd-bf-bg 63.300 110.720 -bd-bf-dh 47.500 109.540 -bd-bf-di 47.500 109.540 -bd-bk-bl 66.600 120.820 -bd-bk-bq 66.600 120.820 -bf-bd-bk 64.500 119.240 -bf-bg-bh 71.800 99.160 -bg-bf-dh 42.500 108.760 -bg-bf-di 42.500 108.760 -bg-bh-bj 79.000 123.320 -bk-bl-bm 68.800 120.020 -bk-bl-dj 48.700 119.880 -bk-bq-bp 68.800 120.020 -bk-bq-dm 48.700 119.880 -bl-bk-bq 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dk 48.700 119.880 -bm-bl-dj 48.700 119.880 -bm-bn-bo 72.100 119.390 -bm-bn-bp 68.800 120.020 -bn-bm-dk 48.700 119.880 -bn-bp-bq 68.800 120.020 -bn-bp-dl 48.700 119.880 -bo-bn-bp 72.100 119.390 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bt-aa-bu 39.000 107.580 -bt-aa-bv 39.000 107.580 -bu-aa-bv 39.000 107.580 -bw-ab-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cb-af-cj 39.000 107.580 -ci-af-cj 39.000 107.580 -ck-ah-cm 38.800 109.750 -cn-ai-ct 39.000 107.580 -cw-aj-da 38.800 108.460 -df-az-dg 38.800 108.460 -dh-bf-di 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-aj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ap 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bs 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-db 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bs-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bs-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bs-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-db 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bs-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bg-bf 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bl 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bq 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dh 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-di 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dh 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dh 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-di 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-di 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bq-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bq-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bk-bl-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-ap-db 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-av-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ay-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ay-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ay-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ab-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ah-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ah-ai-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ah-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ah-ai-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ai-aj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ai-aj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ai-aj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ai-aj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-av-aw-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-aw-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bl-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ak-ao-an-ap 1.100000 180.000 2.0 -ap-av-aq-bs 1.100000 180.000 2.0 -aq-aw-av-dc 1.100000 180.000 2.0 -av-ax-aw-dd 1.100000 180.000 2.0 -aw-ay-ax-de 1.100000 180.000 2.0 -ax-az-ay-bs 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bb-bg-bh-bj 1.100000 180.000 2.0 -bd-bl-bk-bq 1.100000 180.000 2.0 -bk-bm-bl-dj 1.100000 180.000 2.0 -bl-bn-bm-dk 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bn-bq-bp-dl 1.100000 180.000 2.0 -bk-bp-bq-dm 1.100000 180.000 2.0 -aq-ay-bs-dn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.45280 2.54530 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.77130 0.07260 -an 1.86059 0.09880 -ao 1.71069 0.14630 -ap 1.83522 0.11740 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.90689 0.10780 -bb 1.78522 0.16360 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.90689 0.10780 -bg 1.98249 0.28240 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.94522 0.26380 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.05932 0.02080 -cm 1.05932 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum.mol2 deleted file mode 100644 index c5ef91a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -LIG -63 65 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.473 31.002 48.004 aa 1 LIG -0.289438 - 2 C2 24.530 32.442 47.462 ab 1 LIG 0.226762 - 3 N1 25.847 33.126 47.917 ad 1 LIG -0.640419 - 4 C3 26.558 33.824 46.727 ae 1 LIG 0.226762 - 5 C4 27.968 34.313 47.098 af 1 LIG -0.289438 - 6 C5 25.704 34.057 49.151 ah 1 LIG 0.161695 - 7 C6 25.020 33.369 50.341 ai 1 LIG -0.073947 - 8 C7 25.121 34.220 51.610 aj 1 LIG 0.213218 - 9 O1 24.209 33.707 52.569 ak 1 LIG -0.497884 - 10 C8 24.427 33.843 53.882 an 1 LIG 0.850841 - 11 O2 25.447 34.326 54.376 ao 1 LIG -0.601922 - 12 N2 23.314 33.349 54.543 ap 1 LIG -0.500888 - 13 C9 23.120 33.098 55.909 aq 1 LIG 0.210683 - 14 C10 24.141 33.126 56.869 av 1 LIG -0.211409 - 15 C11 23.870 32.766 58.190 aw 1 LIG -0.131144 - 16 C12 22.588 32.361 58.557 ax 1 LIG -0.195841 - 17 C13 21.564 32.320 57.608 ay 1 LIG 0.096206 - 18 C14 20.156 31.885 58.008 az 1 LIG 0.040090 - 19 N3 19.864 30.472 57.694 bb 1 LIG -0.105187 - 20 N4 19.389 30.228 56.440 bc 1 LIG -0.425685 - 21 C15 19.044 29.092 55.952 bd 1 LIG 0.184681 - 22 C16 19.213 27.746 56.682 bf 1 LIG -0.052734 - 23 S1 19.899 27.756 58.376 bg 1 LIG -0.219267 - 24 C17 20.183 29.532 58.686 bh 1 LIG 0.683079 - 25 O3 20.647 29.822 59.792 bj 1 LIG -0.568211 - 26 C18 18.416 29.039 54.600 bk 1 LIG 0.126137 - 27 C19 17.946 30.214 53.982 bl 1 LIG -0.184567 - 28 C20 17.344 30.169 52.726 bm 1 LIG -0.193124 - 29 C21 17.205 28.951 52.070 bn 1 LIG 0.170836 - 30 Cl1 16.474 28.898 50.507 bo 1 LIG -0.119336 - 31 C22 17.653 27.776 52.664 bp 1 LIG -0.193124 - 32 C23 18.247 27.819 53.922 bq 1 LIG -0.184567 - 33 C24 21.833 32.706 56.291 bs 1 LIG -0.266902 - 34 H1 23.597 30.481 47.610 bt 1 LIG 0.111278 - 35 H2 24.403 30.961 49.089 bu 1 LIG 0.111278 - 36 H3 25.353 30.426 47.709 bv 1 LIG 0.111278 - 37 H4 24.518 32.425 46.370 bw 1 LIG 0.067250 - 38 H5 23.698 33.069 47.788 bx 1 LIG 0.067250 - 39 H6 26.620 33.066 45.942 by 1 LIG 0.067250 - 40 H7 25.900 34.632 46.400 bz 1 LIG 0.067250 - 41 H8 28.506 34.632 46.205 cb 1 LIG 0.111278 - 42 H9 28.557 33.528 47.573 ci 1 LIG 0.111278 - 43 H10 27.942 35.173 47.769 cj 1 LIG 0.111278 - 44 H11 26.722 34.326 49.428 ck 1 LIG 0.080535 - 45 H12 25.169 34.948 48.814 cm 1 LIG 0.080535 - 46 H13 23.968 33.204 50.112 cn 1 LIG 0.053485 - 47 H14 25.467 32.394 50.532 ct 1 LIG 0.053485 - 48 H15 26.150 34.216 51.975 cw 1 LIG 0.051348 - 49 H16 24.858 35.257 51.397 da 1 LIG 0.051348 - 50 H17 22.540 33.108 53.944 db 1 LIG 0.311654 - 51 H18 25.154 33.409 56.620 dc 1 LIG 0.190357 - 52 H19 24.663 32.789 58.924 dd 1 LIG 0.158851 - 53 H20 22.396 32.066 59.576 de 1 LIG 0.163593 - 54 H21 19.979 32.118 59.061 df 1 LIG 0.078145 - 55 H22 19.435 32.517 57.489 dg 1 LIG 0.078145 - 56 H23 18.247 27.243 56.752 dh 1 LIG 0.109790 - 57 H24 19.877 27.100 56.107 di 1 LIG 0.109790 - 58 H25 18.035 31.173 54.471 dj 1 LIG 0.167714 - 59 H26 16.990 31.077 52.261 dk 1 LIG 0.173278 - 60 H27 17.549 26.830 52.150 dl 1 LIG 0.173278 - 61 H28 18.579 26.880 54.337 dm 1 LIG 0.167714 - 62 H29 21.038 32.661 55.559 dn 1 LIG 0.138057 - 63 H30 26.466 32.374 48.211 do 1 LIG 0.426275 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 37 1 - 7 2 38 1 - 8 3 4 1 - 9 3 6 1 - 10 3 63 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 41 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 7 46 1 - 22 7 47 1 - 23 8 9 1 - 24 8 48 1 - 25 8 49 1 - 26 9 10 1 - 27 10 11 2 - 28 10 12 1 - 29 12 13 1 - 30 12 50 1 - 31 13 14 2 - 32 13 33 1 - 33 14 15 1 - 34 14 51 1 - 35 15 16 2 - 36 15 52 1 - 37 16 17 1 - 38 16 53 1 - 39 17 18 1 - 40 17 33 2 - 41 18 19 1 - 42 18 54 1 - 43 18 55 1 - 44 19 20 1 - 45 19 24 1 - 46 20 21 2 - 47 21 22 1 - 48 21 26 1 - 49 22 23 1 - 50 22 56 1 - 51 22 57 1 - 52 23 24 1 - 53 24 25 2 - 54 26 27 2 - 55 26 32 1 - 56 27 28 1 - 57 27 58 1 - 58 28 29 2 - 59 28 59 1 - 60 29 30 1 - 61 29 31 1 - 62 31 32 2 - 63 31 60 1 - 64 32 61 1 - 65 33 62 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum_gaff.frcmod deleted file mode 100644 index 345f9c5..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum_gaff.frcmod +++ /dev/null @@ -1,497 +0,0 @@ -Force Field parameters of XSINRHAIBWWSLP-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 15.999 -an 12.011 -ao 15.999 -ap 14.007 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 14.007 -bc 14.007 -bd 12.011 -bf 12.011 -bg 32.060 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 35.453 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 222.600 1.511 -ab-bw 386.500 1.091 -ab-bx 386.500 1.091 -ad-ae 222.600 1.511 -ad-ah 222.600 1.511 -ad-do 482.900 1.030 -ae-af 232.500 1.538 -ae-by 386.500 1.091 -ae-bz 386.500 1.091 -af-cb 375.900 1.097 -af-ci 375.900 1.097 -af-cj 375.900 1.097 -ah-ai 232.500 1.538 -ah-ck 386.500 1.091 -ah-cm 386.500 1.091 -ai-aj 232.500 1.538 -ai-cn 375.900 1.097 -ai-ct 375.900 1.097 -aj-ak 284.800 1.432 -aj-cw 375.900 1.097 -aj-da 375.900 1.097 -ak-an 372.900 1.358 -an-ao 652.600 1.218 -an-ap 356.200 1.379 -ap-aq 315.200 1.412 -ap-db 527.300 1.013 -aq-av 378.600 1.398 -aq-bs 378.600 1.398 -av-aw 378.600 1.398 -av-dc 395.700 1.086 -aw-ax 378.600 1.398 -aw-dd 395.700 1.086 -ax-ay 378.600 1.398 -ax-de 395.700 1.086 -ay-az 250.300 1.516 -ay-bs 378.600 1.398 -az-bb 263.800 1.462 -az-df 375.900 1.097 -az-dg 375.900 1.097 -bb-bc 295.300 1.360 -bb-bh 356.200 1.379 -bc-bd 507.000 1.287 -bd-bf 250.100 1.516 -bd-bk 286.500 1.476 -bf-bg 183.000 1.839 -bf-dh 375.900 1.097 -bf-di 375.900 1.097 -bg-bh 204.400 1.800 -bh-bj 652.600 1.218 -bk-bl 378.600 1.398 -bk-bq 378.600 1.398 -bl-bm 378.600 1.398 -bl-dj 395.700 1.086 -bm-bn 378.600 1.398 -bm-dk 395.700 1.086 -bn-bo 182.000 1.750 -bn-bp 378.600 1.398 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-dm 395.700 1.086 -bs-dn 395.700 1.086 - -ANGLE -aa-ab-ad 81.000 114.210 -aa-ab-bw 46.700 110.560 -aa-ab-bx 46.700 110.560 -ab-aa-bt 46.800 109.800 -ab-aa-bu 46.800 109.800 -ab-aa-bv 46.800 109.800 -ab-ad-ae 64.500 109.660 -ab-ad-ah 64.500 109.660 -ab-ad-do 46.200 110.110 -ad-ab-bw 60.100 108.010 -ad-ab-bx 60.100 108.010 -ad-ae-af 81.000 114.210 -ad-ae-by 60.100 108.010 -ad-ae-bz 60.100 108.010 -ad-ah-ai 81.000 114.210 -ad-ah-ck 60.100 108.010 -ad-ah-cm 60.100 108.010 -ae-ad-ah 64.500 109.660 -ae-ad-do 46.200 110.110 -ae-af-cb 46.800 109.800 -ae-af-ci 46.800 109.800 -ae-af-cj 46.800 109.800 -af-ae-by 46.700 110.560 -af-ae-bz 46.700 110.560 -ah-ad-do 46.200 110.110 -ah-ai-aj 64.900 111.510 -ah-ai-cn 46.800 109.800 -ah-ai-ct 46.800 109.800 -ai-ah-ck 46.700 110.560 -ai-ah-cm 46.700 110.560 -ai-aj-ak 85.300 107.970 -ai-aj-cw 46.900 109.560 -ai-aj-da 46.900 109.560 -aj-ai-cn 46.800 109.800 -aj-ai-ct 46.800 109.800 -aj-ak-an 66.900 115.980 -ak-aj-cw 62.400 109.780 -ak-aj-da 62.400 109.780 -ak-an-ao 114.800 123.250 -ak-an-ap 115.500 109.220 -an-ap-aq 65.700 123.710 -an-ap-db 48.700 117.550 -ao-an-ap 113.800 123.050 -ap-aq-av 85.600 120.190 -ap-aq-bs 85.600 120.190 -aq-ap-db 48.000 116.000 -aq-av-aw 68.800 120.020 -aq-av-dc 48.700 119.880 -aq-bs-ay 68.800 120.020 -aq-bs-dn 48.700 119.880 -av-aq-bs 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-dd 48.700 119.880 -aw-av-dc 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-de 48.700 119.880 -ax-aw-dd 48.700 119.880 -ax-ay-az 65.600 120.770 -ax-ay-bs 68.800 120.020 -ay-ax-de 48.700 119.880 -ay-az-bb 83.500 112.380 -ay-az-df 47.500 109.560 -ay-az-dg 47.500 109.560 -ay-bs-dn 48.700 119.880 -az-ay-bs 65.600 120.770 -az-bb-bc 81.800 121.710 -az-bb-bh 65.300 120.690 -bb-az-df 61.500 108.880 -bb-az-dg 61.500 108.880 -bb-bc-bd 88.700 117.980 -bb-bh-bg 82.500 110.290 -bb-bh-bj 113.800 123.050 -bc-bb-bh 85.200 119.910 -bc-bd-bf 83.800 122.730 -bc-bd-bk 86.100 120.720 -bd-bf-bg 63.300 110.720 -bd-bf-dh 47.500 109.540 -bd-bf-di 47.500 109.540 -bd-bk-bl 66.600 120.820 -bd-bk-bq 66.600 120.820 -bf-bd-bk 64.500 119.240 -bf-bg-bh 71.800 99.160 -bg-bf-dh 42.500 108.760 -bg-bf-di 42.500 108.760 -bg-bh-bj 79.000 123.320 -bk-bl-bm 68.800 120.020 -bk-bl-dj 48.700 119.880 -bk-bq-bp 68.800 120.020 -bk-bq-dm 48.700 119.880 -bl-bk-bq 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dk 48.700 119.880 -bm-bl-dj 48.700 119.880 -bm-bn-bo 72.100 119.390 -bm-bn-bp 68.800 120.020 -bn-bm-dk 48.700 119.880 -bn-bp-bq 68.800 120.020 -bn-bp-dl 48.700 119.880 -bo-bn-bp 72.100 119.390 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bt-aa-bu 39.000 107.580 -bt-aa-bv 39.000 107.580 -bu-aa-bv 39.000 107.580 -bw-ab-bx 38.800 109.750 -by-ae-bz 38.800 109.750 -cb-af-ci 39.000 107.580 -cb-af-cj 39.000 107.580 -ci-af-cj 39.000 107.580 -ck-ah-cm 38.800 109.750 -cn-ai-ct 39.000 107.580 -cw-aj-da 38.800 108.460 -df-az-dg 38.800 108.460 -dh-bf-di 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-aj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ah-ai-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ai 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ah 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ad-ae-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-ad-do 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ap 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-bs 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-aq 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-db 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-db 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bs-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bs-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bs-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-db 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bs-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bs-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 0.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bg-bf 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-bq 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 -0.400000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bl-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bk-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bl 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-bq 1 0.540000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.100000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dh 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-di 1 0.333300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dh 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-dh 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-di 1 1.470000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-di 1 -0.360000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bq-bp-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bq-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bn-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bk-bl-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-ap-db 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-av-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ay-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ay-az-df 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ay-az-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-aa-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-aa-ab-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ab-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ab-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-ae-af-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ah-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-ah-ai-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ah-ad-do 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ah-ai-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ah-ai-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ai-aj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-ai-aj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ai-aj-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-ai-aj-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-av-aw-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-aw-ax-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bl-bm-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ak-ao-an-ap 1.100000 180.000 2.0 -ap-av-aq-bs 1.100000 180.000 2.0 -aq-aw-av-dc 1.100000 180.000 2.0 -av-ax-aw-dd 1.100000 180.000 2.0 -aw-ay-ax-de 1.100000 180.000 2.0 -ax-az-ay-bs 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bb-bg-bh-bj 1.100000 180.000 2.0 -bd-bl-bk-bq 1.100000 180.000 2.0 -bk-bm-bl-dj 1.100000 180.000 2.0 -bl-bn-bm-dk 1.100000 180.000 2.0 -bm-bo-bn-bp 1.100000 180.000 2.0 -bn-bq-bp-dl 1.100000 180.000 2.0 -bk-bp-bq-dm 1.100000 180.000 2.0 -aq-ay-bs-dn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.45280 2.54530 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.77130 0.07260 -an 1.86059 0.09880 -ao 1.71069 0.14630 -ap 1.83522 0.11740 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.90689 0.10780 -bb 1.78522 0.16360 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.90689 0.10780 -bg 1.98249 0.28240 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.94522 0.26380 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.05932 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.05932 0.02080 -cm 1.05932 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 0.62100 0.01000 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum_stxat.mol2 deleted file mode 100644 index 08835a6..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum_stxat.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -LIG -63 65 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.473 31.002 48.004 c3 1 LIG -0.289438 - 2 C2 24.530 32.442 47.462 c3 1 LIG 0.226762 - 3 N1 25.847 33.126 47.917 nx 1 LIG -0.640419 - 4 C3 26.558 33.824 46.727 c3 1 LIG 0.226762 - 5 C4 27.968 34.313 47.098 c3 1 LIG -0.289438 - 6 C5 25.704 34.057 49.151 c3 1 LIG 0.161695 - 7 C6 25.020 33.369 50.341 c3 1 LIG -0.073947 - 8 C7 25.121 34.220 51.610 c3 1 LIG 0.213218 - 9 O1 24.209 33.707 52.569 os 1 LIG -0.497884 - 10 C8 24.427 33.843 53.882 c 1 LIG 0.850841 - 11 O2 25.447 34.326 54.376 o 1 LIG -0.601922 - 12 N2 23.314 33.349 54.543 ns 1 LIG -0.500888 - 13 C9 23.120 33.098 55.909 ca 1 LIG 0.210683 - 14 C10 24.141 33.126 56.869 ca 1 LIG -0.211409 - 15 C11 23.870 32.766 58.190 ca 1 LIG -0.131144 - 16 C12 22.588 32.361 58.557 ca 1 LIG -0.195841 - 17 C13 21.564 32.320 57.608 ca 1 LIG 0.096206 - 18 C14 20.156 31.885 58.008 c3 1 LIG 0.040090 - 19 N3 19.864 30.472 57.694 n 1 LIG -0.105187 - 20 N4 19.389 30.228 56.440 n2 1 LIG -0.425685 - 21 C15 19.044 29.092 55.952 ce 1 LIG 0.184681 - 22 C16 19.213 27.746 56.682 c3 1 LIG -0.052734 - 23 S1 19.899 27.756 58.376 ss 1 LIG -0.219267 - 24 C17 20.183 29.532 58.686 c 1 LIG 0.683079 - 25 O3 20.647 29.822 59.792 o 1 LIG -0.568211 - 26 C18 18.416 29.039 54.600 ca 1 LIG 0.126137 - 27 C19 17.946 30.214 53.982 ca 1 LIG -0.184567 - 28 C20 17.344 30.169 52.726 ca 1 LIG -0.193124 - 29 C21 17.205 28.951 52.070 ca 1 LIG 0.170836 - 30 Cl1 16.474 28.898 50.507 cl 1 LIG -0.119336 - 31 C22 17.653 27.776 52.664 ca 1 LIG -0.193124 - 32 C23 18.247 27.819 53.922 ca 1 LIG -0.184567 - 33 C24 21.833 32.706 56.291 ca 1 LIG -0.266902 - 34 H1 23.597 30.481 47.610 hc 1 LIG 0.111278 - 35 H2 24.403 30.961 49.089 hc 1 LIG 0.111278 - 36 H3 25.353 30.426 47.709 hc 1 LIG 0.111278 - 37 H4 24.518 32.425 46.370 hx 1 LIG 0.067250 - 38 H5 23.698 33.069 47.788 hx 1 LIG 0.067250 - 39 H6 26.620 33.066 45.942 hx 1 LIG 0.067250 - 40 H7 25.900 34.632 46.400 hx 1 LIG 0.067250 - 41 H8 28.506 34.632 46.205 hc 1 LIG 0.111278 - 42 H9 28.557 33.528 47.573 hc 1 LIG 0.111278 - 43 H10 27.942 35.173 47.769 hc 1 LIG 0.111278 - 44 H11 26.722 34.326 49.428 hx 1 LIG 0.080535 - 45 H12 25.169 34.948 48.814 hx 1 LIG 0.080535 - 46 H13 23.968 33.204 50.112 hc 1 LIG 0.053485 - 47 H14 25.467 32.394 50.532 hc 1 LIG 0.053485 - 48 H15 26.150 34.216 51.975 h1 1 LIG 0.051348 - 49 H16 24.858 35.257 51.397 h1 1 LIG 0.051348 - 50 H17 22.540 33.108 53.944 hn 1 LIG 0.311654 - 51 H18 25.154 33.409 56.620 ha 1 LIG 0.190357 - 52 H19 24.663 32.789 58.924 ha 1 LIG 0.158851 - 53 H20 22.396 32.066 59.576 ha 1 LIG 0.163593 - 54 H21 19.979 32.118 59.061 h1 1 LIG 0.078145 - 55 H22 19.435 32.517 57.489 h1 1 LIG 0.078145 - 56 H23 18.247 27.243 56.752 h1 1 LIG 0.109790 - 57 H24 19.877 27.100 56.107 h1 1 LIG 0.109790 - 58 H25 18.035 31.173 54.471 ha 1 LIG 0.167714 - 59 H26 16.990 31.077 52.261 ha 1 LIG 0.173278 - 60 H27 17.549 26.830 52.150 ha 1 LIG 0.173278 - 61 H28 18.579 26.880 54.337 ha 1 LIG 0.167714 - 62 H29 21.038 32.661 55.559 ha 1 LIG 0.138057 - 63 H30 26.466 32.374 48.211 hn 1 LIG 0.426275 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 37 1 - 7 2 38 1 - 8 3 4 1 - 9 3 6 1 - 10 3 63 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 41 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 7 46 1 - 22 7 47 1 - 23 8 9 1 - 24 8 48 1 - 25 8 49 1 - 26 9 10 1 - 27 10 11 2 - 28 10 12 1 - 29 12 13 1 - 30 12 50 1 - 31 13 14 2 - 32 13 33 1 - 33 14 15 1 - 34 14 51 1 - 35 15 16 2 - 36 15 52 1 - 37 16 17 1 - 38 16 53 1 - 39 17 18 1 - 40 17 33 2 - 41 18 19 1 - 42 18 54 1 - 43 18 55 1 - 44 19 20 1 - 45 19 24 1 - 46 20 21 2 - 47 21 22 1 - 48 21 26 1 - 49 22 23 1 - 50 22 56 1 - 51 22 57 1 - 52 23 24 1 - 53 24 25 2 - 54 26 27 2 - 55 26 32 1 - 56 27 28 1 - 57 27 58 1 - 58 28 29 2 - 59 28 59 1 - 60 29 30 1 - 61 29 31 1 - 62 31 32 2 - 63 31 60 1 - 64 32 61 1 - 65 33 62 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum_sybyl.mol2 deleted file mode 100644 index d75ad8b..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402763-90/vacuum_sybyl.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -LIG -63 65 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.473 31.002 48.004 C.aa 1 LIG -0.289438 - 2 C2 24.530 32.442 47.462 C.ab 1 LIG 0.226762 - 3 N1 25.847 33.126 47.917 N.ad 1 LIG -0.640419 - 4 C3 26.558 33.824 46.727 C.ae 1 LIG 0.226762 - 5 C4 27.968 34.313 47.098 C.af 1 LIG -0.289438 - 6 C5 25.704 34.057 49.151 C.ah 1 LIG 0.161695 - 7 C6 25.020 33.369 50.341 C.ai 1 LIG -0.073947 - 8 C7 25.121 34.220 51.610 C.aj 1 LIG 0.213218 - 9 O1 24.209 33.707 52.569 O.ak 1 LIG -0.497884 - 10 C8 24.427 33.843 53.882 C.an 1 LIG 0.850841 - 11 O2 25.447 34.326 54.376 O.ao 1 LIG -0.601922 - 12 N2 23.314 33.349 54.543 N.ap 1 LIG -0.500888 - 13 C9 23.120 33.098 55.909 C.aq 1 LIG 0.210683 - 14 C10 24.141 33.126 56.869 C.av 1 LIG -0.211409 - 15 C11 23.870 32.766 58.190 C.aw 1 LIG -0.131144 - 16 C12 22.588 32.361 58.557 C.ax 1 LIG -0.195841 - 17 C13 21.564 32.320 57.608 C.ay 1 LIG 0.096206 - 18 C14 20.156 31.885 58.008 C.az 1 LIG 0.040090 - 19 N3 19.864 30.472 57.694 N.bb 1 LIG -0.105187 - 20 N4 19.389 30.228 56.440 N.bc 1 LIG -0.425685 - 21 C15 19.044 29.092 55.952 C.bd 1 LIG 0.184681 - 22 C16 19.213 27.746 56.682 C.bf 1 LIG -0.052734 - 23 S1 19.899 27.756 58.376 S.bg 1 LIG -0.219267 - 24 C17 20.183 29.532 58.686 C.bh 1 LIG 0.683079 - 25 O3 20.647 29.822 59.792 O.bj 1 LIG -0.568211 - 26 C18 18.416 29.039 54.600 C.bk 1 LIG 0.126137 - 27 C19 17.946 30.214 53.982 C.bl 1 LIG -0.184567 - 28 C20 17.344 30.169 52.726 C.bm 1 LIG -0.193124 - 29 C21 17.205 28.951 52.070 C.bn 1 LIG 0.170836 - 30 Cl1 16.474 28.898 50.507 Cl.bo 1 LIG -0.119336 - 31 C22 17.653 27.776 52.664 C.bp 1 LIG -0.193124 - 32 C23 18.247 27.819 53.922 C.bq 1 LIG -0.184567 - 33 C24 21.833 32.706 56.291 C.bs 1 LIG -0.266902 - 34 H1 23.597 30.481 47.610 H.bt 1 LIG 0.111278 - 35 H2 24.403 30.961 49.089 H.bu 1 LIG 0.111278 - 36 H3 25.353 30.426 47.709 H.bv 1 LIG 0.111278 - 37 H4 24.518 32.425 46.370 H.bw 1 LIG 0.067250 - 38 H5 23.698 33.069 47.788 H.bx 1 LIG 0.067250 - 39 H6 26.620 33.066 45.942 H.by 1 LIG 0.067250 - 40 H7 25.900 34.632 46.400 H.bz 1 LIG 0.067250 - 41 H8 28.506 34.632 46.205 H.cb 1 LIG 0.111278 - 42 H9 28.557 33.528 47.573 H.ci 1 LIG 0.111278 - 43 H10 27.942 35.173 47.769 H.cj 1 LIG 0.111278 - 44 H11 26.722 34.326 49.428 H.ck 1 LIG 0.080535 - 45 H12 25.169 34.948 48.814 H.cm 1 LIG 0.080535 - 46 H13 23.968 33.204 50.112 H.cn 1 LIG 0.053485 - 47 H14 25.467 32.394 50.532 H.ct 1 LIG 0.053485 - 48 H15 26.150 34.216 51.975 H.cw 1 LIG 0.051348 - 49 H16 24.858 35.257 51.397 H.da 1 LIG 0.051348 - 50 H17 22.540 33.108 53.944 H.db 1 LIG 0.311654 - 51 H18 25.154 33.409 56.620 H.dc 1 LIG 0.190357 - 52 H19 24.663 32.789 58.924 H.dd 1 LIG 0.158851 - 53 H20 22.396 32.066 59.576 H.de 1 LIG 0.163593 - 54 H21 19.979 32.118 59.061 H.df 1 LIG 0.078145 - 55 H22 19.435 32.517 57.489 H.dg 1 LIG 0.078145 - 56 H23 18.247 27.243 56.752 H.dh 1 LIG 0.109790 - 57 H24 19.877 27.100 56.107 H.di 1 LIG 0.109790 - 58 H25 18.035 31.173 54.471 H.dj 1 LIG 0.167714 - 59 H26 16.990 31.077 52.261 H.dk 1 LIG 0.173278 - 60 H27 17.549 26.830 52.150 H.dl 1 LIG 0.173278 - 61 H28 18.579 26.880 54.337 H.dm 1 LIG 0.167714 - 62 H29 21.038 32.661 55.559 H.dn 1 LIG 0.138057 - 63 H30 26.466 32.374 48.211 H.do 1 LIG 0.426275 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 37 1 - 7 2 38 1 - 8 3 4 1 - 9 3 6 1 - 10 3 63 1 - 11 4 5 1 - 12 4 39 1 - 13 4 40 1 - 14 5 41 1 - 15 5 42 1 - 16 5 43 1 - 17 6 7 1 - 18 6 44 1 - 19 6 45 1 - 20 7 8 1 - 21 7 46 1 - 22 7 47 1 - 23 8 9 1 - 24 8 48 1 - 25 8 49 1 - 26 9 10 1 - 27 10 11 2 - 28 10 12 1 - 29 12 13 1 - 30 12 50 1 - 31 13 14 2 - 32 13 33 1 - 33 14 15 1 - 34 14 51 1 - 35 15 16 2 - 36 15 52 1 - 37 16 17 1 - 38 16 53 1 - 39 17 18 1 - 40 17 33 2 - 41 18 19 1 - 42 18 54 1 - 43 18 55 1 - 44 19 20 1 - 45 19 24 1 - 46 20 21 2 - 47 21 22 1 - 48 21 26 1 - 49 22 23 1 - 50 22 56 1 - 51 22 57 1 - 52 23 24 1 - 53 24 25 2 - 54 26 27 2 - 55 26 32 1 - 56 27 28 1 - 57 27 58 1 - 58 28 29 2 - 59 28 59 1 - 60 29 30 1 - 61 29 31 1 - 62 31 32 2 - 63 31 60 1 - 64 32 61 1 - 65 33 62 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L2.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L2.frcmod deleted file mode 100644 index cfe71f0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L2.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of KCAPWBJRKSKHSZ-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 18.988 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bq 386.500 1.091 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bu 386.500 1.091 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ae-af 232.500 1.538 -ae-bx 386.500 1.091 -ae-by 386.500 1.091 -af-ah 232.500 1.538 -af-bz 375.900 1.097 -af-cb 375.900 1.097 -ah-ai 284.800 1.432 -ah-ci 375.900 1.097 -ah-cj 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-ck 527.300 1.013 -ao-ap 378.600 1.398 -ao-bp 378.600 1.398 -ap-aq 378.600 1.398 -ap-cm 395.700 1.086 -aq-av 378.600 1.398 -aq-cn 395.700 1.086 -av-aw 378.600 1.398 -av-ct 395.700 1.086 -aw-ax 250.300 1.516 -aw-bp 378.600 1.398 -ax-ay 263.800 1.462 -ax-cw 375.900 1.097 -ax-da 375.900 1.097 -ay-az 295.900 1.360 -ay-bf 356.200 1.379 -az-bb 450.700 1.317 -bb-bc 340.200 1.428 -bb-bh 308.200 1.456 -bc-bd 416.100 1.373 -bc-db 400.100 1.084 -bd-bf 295.400 1.468 -bd-dc 400.100 1.084 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bo 378.600 1.398 -bj-bk 378.600 1.398 -bj-dd 395.700 1.086 -bk-bl 378.600 1.398 -bk-de 395.700 1.086 -bl-bm 353.600 1.349 -bl-bn 378.600 1.398 -bn-bo 378.600 1.398 -bn-df 395.700 1.086 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bq 60.100 108.010 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-ad-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-bx 60.100 108.010 -ab-ae-by 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-bz 46.800 109.800 -ae-af-cb 46.800 109.800 -af-ae-bx 46.700 110.560 -af-ae-by 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-ci 46.900 109.560 -af-ah-cj 46.900 109.560 -ah-af-bz 46.800 109.800 -ah-af-cb 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-ci 62.400 109.780 -ai-ah-cj 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-ck 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bp 85.600 120.190 -ao-an-ck 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cm 48.700 119.880 -ao-bp-aw 68.800 120.020 -ao-bp-dh 48.700 119.880 -ap-ao-bp 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-cn 48.700 119.880 -aq-ap-cm 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-ct 48.700 119.880 -av-aq-cn 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bp 68.800 120.020 -aw-av-ct 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-cw 47.500 109.560 -aw-ax-da 47.500 109.560 -aw-bp-dh 48.700 119.880 -ax-aw-bp 65.600 120.770 -ax-ay-az 84.100 115.280 -ax-ay-bf 65.300 120.690 -ay-ax-cw 61.500 108.880 -ay-ax-da 61.500 108.880 -ay-az-bb 88.100 117.190 -ay-bf-bd 87.100 112.700 -ay-bf-bg 113.800 123.050 -az-ay-bf 83.500 124.860 -az-bb-bc 90.300 112.560 -az-bb-bh 85.300 123.240 -bb-bc-bd 70.300 114.190 -bb-bc-db 47.600 121.070 -bb-bh-bj 67.100 120.790 -bb-bh-bo 67.100 120.790 -bc-bb-bh 69.300 111.040 -bc-bd-bf 67.200 121.350 -bc-bd-dc 49.000 121.760 -bd-bc-db 49.000 121.760 -bd-bf-bg 86.700 123.930 -bf-bd-dc 47.400 116.640 -bh-bj-bk 68.800 120.020 -bh-bj-dd 48.700 119.880 -bh-bo-bn 68.800 120.020 -bh-bo-dg 48.700 119.880 -bj-bh-bo 68.800 120.020 -bj-bk-bl 68.800 120.020 -bj-bk-de 48.700 119.880 -bk-bj-dd 48.700 119.880 -bk-bl-bm 89.300 118.960 -bk-bl-bn 68.800 120.020 -bl-bk-de 48.700 119.880 -bl-bn-bo 68.800 120.020 -bl-bn-df 48.700 119.880 -bm-bl-bn 89.300 118.960 -bn-bo-dg 48.700 119.880 -bo-bn-df 48.700 119.880 -bq-aa-bs 38.800 109.750 -bq-aa-bt 38.800 109.750 -bs-aa-bt 38.800 109.750 -bu-ad-bv 38.800 109.750 -bu-ad-bw 38.800 109.750 -bv-ad-bw 38.800 109.750 -bx-ae-by 38.800 109.750 -bz-af-cb 39.000 107.580 -ci-ah-cj 38.800 108.460 -cw-ax-da 38.800 108.460 - -DIHE -aa-ab-ad-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-an 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-ap 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bp-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bp-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-dc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bo 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bo-bn-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bo-bn-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bh-bj-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-an-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aw-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aw-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-af-ah-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bc-bd-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-bj-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-an 1.100000 180.000 2.0 -an-ap-ao-bp 1.100000 180.000 2.0 -ao-aq-ap-cm 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -av-ax-aw-bp 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-dc 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bo 1.100000 180.000 2.0 -bh-bk-bj-dd 1.100000 180.000 2.0 -bj-bl-bk-de 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 -bl-bo-bn-df 1.100000 180.000 2.0 -bh-bn-bo-dg 1.100000 180.000 2.0 -ao-aw-bp-dh 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.71069 0.14630 -an 1.83522 0.11740 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.90689 0.10780 -ay 1.78522 0.16360 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.70288 0.08320 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.05932 0.02080 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.45931 0.02080 -cb 1.45931 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L2.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L2.mol2 deleted file mode 100644 index 48b5954..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/L2.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -L2 -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.498 32.643 47.400 aa 1 L2 -0.258642 - 2 N1 25.848 33.127 47.978 ab 1 L2 -0.054276 - 3 C2 26.728 33.752 46.876 ad 1 L2 -0.258642 - 4 C3 25.707 34.082 49.185 ae 1 L2 0.064351 - 5 C4 24.967 33.412 50.352 af 1 L2 -0.086536 - 6 C5 25.048 34.268 51.622 ah 1 L2 0.212226 - 7 O1 24.144 33.755 52.594 ai 1 L2 -0.481800 - 8 C6 24.400 33.865 53.909 aj 1 L2 0.852285 - 9 O2 25.444 34.324 54.377 ak 1 L2 -0.615754 - 10 N2 23.296 33.378 54.599 an 1 L2 -0.498957 - 11 C7 23.143 33.084 55.965 ao 1 L2 0.208725 - 12 C8 24.194 33.113 56.898 ap 1 L2 -0.211973 - 13 C9 23.970 32.705 58.213 aq 1 L2 -0.132168 - 14 C10 22.709 32.256 58.608 av 1 L2 -0.199750 - 15 C11 21.652 32.230 57.694 aw 1 L2 0.093851 - 16 C12 20.262 31.777 58.141 ax 1 L2 0.029066 - 17 N3 19.952 30.372 57.810 ay 1 L2 0.038079 - 18 N4 19.451 30.143 56.523 az 1 L2 -0.398651 - 19 C13 19.172 28.957 56.088 bb 1 L2 0.212905 - 20 C14 19.405 27.857 57.012 bc 1 L2 -0.097762 - 21 C15 19.890 28.069 58.256 bd 1 L2 -0.192108 - 22 C16 20.210 29.396 58.756 bf 1 L2 0.559310 - 23 O3 20.647 29.571 59.894 bg 1 L2 -0.619719 - 24 C17 18.641 28.704 54.725 bh 1 L2 0.106632 - 25 C18 17.946 27.525 54.412 bj 1 L2 -0.188471 - 26 C19 17.454 27.308 53.127 bk 1 L2 -0.203972 - 27 C20 17.659 28.266 52.138 bl 1 L2 0.222152 - 28 F1 17.182 28.056 50.890 bm 1 L2 -0.167422 - 29 C21 18.352 29.438 52.427 bn 1 L2 -0.203972 - 30 C22 18.841 29.656 53.712 bo 1 L2 -0.188471 - 31 C23 21.874 32.656 56.379 bp 1 L2 -0.265934 - 32 H1 23.987 32.068 48.173 bq 1 L2 0.155492 - 33 H2 24.717 32.010 46.537 bs 1 L2 0.155492 - 34 H3 23.927 33.526 47.110 bt 1 L2 0.155492 - 35 H4 27.688 34.017 47.324 bu 1 L2 0.155492 - 36 H5 26.212 34.633 46.490 bv 1 L2 0.155492 - 37 H6 26.865 32.998 46.099 bw 1 L2 0.155492 - 38 H7 26.732 34.326 49.469 bx 1 L2 0.086084 - 39 H8 25.203 34.980 48.823 by 1 L2 0.086084 - 40 H9 23.916 33.265 50.093 bz 1 L2 0.078194 - 41 H10 25.386 32.424 50.558 cb 1 L2 0.078194 - 42 H11 26.076 34.279 51.989 ci 1 L2 0.034137 - 43 H12 24.773 35.300 51.403 cj 1 L2 0.034137 - 44 H13 22.498 33.155 54.020 ck 1 L2 0.319086 - 45 H14 25.188 33.429 56.627 cm 1 L2 0.186265 - 46 H15 24.786 32.720 58.922 cn 1 L2 0.159956 - 47 H16 22.554 31.925 59.625 ct 1 L2 0.187545 - 48 H17 20.137 31.975 59.208 cw 1 L2 0.083314 - 49 H18 19.517 32.420 57.666 da 1 L2 0.083314 - 50 H19 19.219 26.834 56.726 db 1 L2 0.120566 - 51 H20 20.066 27.229 58.909 dc 1 L2 0.142015 - 52 H21 17.765 26.754 55.149 dd 1 L2 0.164654 - 53 H22 16.921 26.398 52.893 de 1 L2 0.169161 - 54 H23 18.510 30.172 51.650 df 1 L2 0.169161 - 55 H24 19.381 30.570 53.910 dg 1 L2 0.164654 - 56 H25 21.058 32.620 55.670 dh 1 L2 0.143745 - 57 H26 26.348 32.309 48.322 di 1 L2 0.302177 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 35 1 - 9 3 36 1 - 10 3 37 1 - 11 4 5 1 - 12 4 38 1 - 13 4 39 1 - 14 5 6 1 - 15 5 40 1 - 16 5 41 1 - 17 6 7 1 - 18 6 42 1 - 19 6 43 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 44 1 - 25 11 12 2 - 26 11 31 1 - 27 12 13 1 - 28 12 45 1 - 29 13 14 2 - 30 13 46 1 - 31 14 15 1 - 32 14 47 1 - 33 15 16 1 - 34 15 31 2 - 35 16 17 1 - 36 16 48 1 - 37 16 49 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 2 - 44 20 50 1 - 45 21 22 1 - 46 21 51 1 - 47 22 23 2 - 48 24 25 2 - 49 24 30 1 - 50 25 26 1 - 51 25 52 1 - 52 26 27 2 - 53 26 53 1 - 54 27 28 1 - 55 27 29 1 - 56 29 30 2 - 57 29 54 1 - 58 30 55 1 - 59 31 56 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/leaprc_header deleted file mode 100644 index e26c544..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/leaprc_header +++ /dev/null @@ -1,60 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "C" "sp3" } - { "ai" "O" "sp3" } - { "aj" "C" "sp2" } - { "ak" "O" "sp2" } - { "an" "N" "sp3" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp3" } - { "ay" "N" "sp3" } - { "az" "N" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "O" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "F" "sp3" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/ligand.ac deleted file mode 100644 index 5150d8d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/ligand.ac +++ /dev/null @@ -1,118 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H26 C23 N4 O3 F1 -ATOM 1 C1 MOL 1 24.498 32.643 47.400 0.000000 c3 -ATOM 2 N1 MOL 1 25.848 33.127 47.978 0.000000 nx -ATOM 3 C2 MOL 1 26.728 33.752 46.876 0.000000 c3 -ATOM 4 C3 MOL 1 25.707 34.082 49.185 0.000000 c3 -ATOM 5 C4 MOL 1 24.967 33.412 50.352 0.000000 c3 -ATOM 6 C5 MOL 1 25.048 34.268 51.622 0.000000 c3 -ATOM 7 O1 MOL 1 24.144 33.755 52.594 0.000000 os -ATOM 8 C6 MOL 1 24.400 33.865 53.909 0.000000 c -ATOM 9 O2 MOL 1 25.444 34.324 54.377 0.000000 o -ATOM 10 N2 MOL 1 23.296 33.378 54.599 0.000000 ns -ATOM 11 C7 MOL 1 23.143 33.084 55.965 0.000000 ca -ATOM 12 C8 MOL 1 24.194 33.113 56.898 0.000000 ca -ATOM 13 C9 MOL 1 23.970 32.705 58.213 0.000000 ca -ATOM 14 C10 MOL 1 22.709 32.256 58.608 0.000000 ca -ATOM 15 C11 MOL 1 21.652 32.230 57.694 0.000000 ca -ATOM 16 C12 MOL 1 20.262 31.777 58.141 0.000000 c3 -ATOM 17 N3 MOL 1 19.952 30.372 57.810 0.000000 n -ATOM 18 N4 MOL 1 19.451 30.143 56.523 0.000000 nc -ATOM 19 C13 MOL 1 19.172 28.957 56.088 0.000000 cd -ATOM 20 C14 MOL 1 19.405 27.857 57.012 0.000000 cd -ATOM 21 C15 MOL 1 19.890 28.069 58.256 0.000000 cc -ATOM 22 C16 MOL 1 20.210 29.396 58.756 0.000000 c -ATOM 23 O3 MOL 1 20.647 29.571 59.894 0.000000 o -ATOM 24 C17 MOL 1 18.641 28.704 54.725 0.000000 ca -ATOM 25 C18 MOL 1 17.946 27.525 54.412 0.000000 ca -ATOM 26 C19 MOL 1 17.454 27.308 53.127 0.000000 ca -ATOM 27 C20 MOL 1 17.659 28.266 52.138 0.000000 ca -ATOM 28 F1 MOL 1 17.182 28.056 50.890 0.000000 f -ATOM 29 C21 MOL 1 18.352 29.438 52.427 0.000000 ca -ATOM 30 C22 MOL 1 18.841 29.656 53.712 0.000000 ca -ATOM 31 C23 MOL 1 21.874 32.656 56.379 0.000000 ca -ATOM 32 H1 MOL 1 23.987 32.068 48.173 0.000000 hx -ATOM 33 H2 MOL 1 24.717 32.010 46.537 0.000000 hx -ATOM 34 H3 MOL 1 23.927 33.526 47.110 0.000000 hx -ATOM 35 H4 MOL 1 27.688 34.017 47.324 0.000000 hx -ATOM 36 H5 MOL 1 26.212 34.633 46.490 0.000000 hx -ATOM 37 H6 MOL 1 26.865 32.998 46.099 0.000000 hx -ATOM 38 H7 MOL 1 26.732 34.326 49.469 0.000000 hx -ATOM 39 H8 MOL 1 25.203 34.980 48.823 0.000000 hx -ATOM 40 H9 MOL 1 23.916 33.265 50.093 0.000000 hc -ATOM 41 H10 MOL 1 25.386 32.424 50.558 0.000000 hc -ATOM 42 H11 MOL 1 26.076 34.279 51.989 0.000000 h1 -ATOM 43 H12 MOL 1 24.773 35.300 51.403 0.000000 h1 -ATOM 44 H13 MOL 1 22.498 33.155 54.020 0.000000 hn -ATOM 45 H14 MOL 1 25.188 33.429 56.627 0.000000 ha -ATOM 46 H15 MOL 1 24.786 32.720 58.922 0.000000 ha -ATOM 47 H16 MOL 1 22.554 31.925 59.625 0.000000 ha -ATOM 48 H17 MOL 1 20.137 31.975 59.208 0.000000 h1 -ATOM 49 H18 MOL 1 19.517 32.420 57.666 0.000000 h1 -ATOM 50 H19 MOL 1 19.219 26.834 56.726 0.000000 ha -ATOM 51 H20 MOL 1 20.066 27.229 58.909 0.000000 ha -ATOM 52 H21 MOL 1 17.765 26.754 55.149 0.000000 ha -ATOM 53 H22 MOL 1 16.921 26.398 52.893 0.000000 ha -ATOM 54 H23 MOL 1 18.510 30.172 51.650 0.000000 ha -ATOM 55 H24 MOL 1 19.381 30.570 53.910 0.000000 ha -ATOM 56 H25 MOL 1 21.058 32.620 55.670 0.000000 ha -ATOM 57 H26 MOL 1 26.348 32.309 48.322 0.000000 hn -BOND 1 1 2 1 C1 N1 -BOND 2 1 32 1 C1 H1 -BOND 3 1 33 1 C1 H2 -BOND 4 1 34 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 4 1 N1 C3 -BOND 7 2 57 1 N1 H26 -BOND 8 3 35 1 C2 H4 -BOND 9 3 36 1 C2 H5 -BOND 10 3 37 1 C2 H6 -BOND 11 4 5 1 C3 C4 -BOND 12 4 38 1 C3 H7 -BOND 13 4 39 1 C3 H8 -BOND 14 5 6 1 C4 C5 -BOND 15 5 40 1 C4 H9 -BOND 16 5 41 1 C4 H10 -BOND 17 6 7 1 C5 O1 -BOND 18 6 42 1 C5 H11 -BOND 19 6 43 1 C5 H12 -BOND 20 7 8 1 O1 C6 -BOND 21 8 9 2 C6 O2 -BOND 22 8 10 1 C6 N2 -BOND 23 10 11 1 N2 C7 -BOND 24 10 44 1 N2 H13 -BOND 25 11 12 7 C7 C8 -BOND 26 11 31 8 C7 C23 -BOND 27 12 13 8 C8 C9 -BOND 28 12 45 1 C8 H14 -BOND 29 13 14 7 C9 C10 -BOND 30 13 46 1 C9 H15 -BOND 31 14 15 8 C10 C11 -BOND 32 14 47 1 C10 H16 -BOND 33 15 16 1 C11 C12 -BOND 34 15 31 7 C11 C23 -BOND 35 16 17 1 C12 N3 -BOND 36 16 48 1 C12 H17 -BOND 37 16 49 1 C12 H18 -BOND 38 17 18 1 N3 N4 -BOND 39 17 22 1 N3 C16 -BOND 40 18 19 2 N4 C13 -BOND 41 19 20 1 C13 C14 -BOND 42 19 24 1 C13 C17 -BOND 43 20 21 2 C14 C15 -BOND 44 20 50 1 C14 H19 -BOND 45 21 22 1 C15 C16 -BOND 46 21 51 1 C15 H20 -BOND 47 22 23 2 C16 O3 -BOND 48 24 25 7 C17 C18 -BOND 49 24 30 8 C17 C22 -BOND 50 25 26 8 C18 C19 -BOND 51 25 52 1 C18 H21 -BOND 52 26 27 7 C19 C20 -BOND 53 26 53 1 C19 H22 -BOND 54 27 28 1 C20 F1 -BOND 55 27 29 8 C20 C21 -BOND 56 29 30 7 C21 C22 -BOND 57 29 54 1 C21 H23 -BOND 58 30 55 1 C22 H24 -BOND 59 31 56 1 C23 H25 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/ligand.stxff deleted file mode 100644 index 4301d9d..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/ligand.stxff +++ /dev/null @@ -1,177 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan - -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c os harmonic 1.358 372.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm n nc harmonic 1.360 295.90 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm c cc harmonic 1.468 295.40 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c os c3 harmonic 115.980 66.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm o c os harmonic 123.250 114.800 gaff nan nan -angleterm ns c os harmonic 109.220 115.500 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm c3 n nc harmonic 115.280 84.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm cd nc n harmonic 117.190 88.100 gaff nan nan -angleterm cc c n harmonic 112.700 87.100 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm c n nc harmonic 124.860 83.500 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cd harmonic 111.040 69.300 gaff nan nan -angleterm c cc cd harmonic 121.350 67.200 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc c o harmonic 123.930 86.700 gaff nan nan -angleterm c cc ha harmonic 116.640 47.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os c amber -0.8000 0.0000 0.3830 0.0000 gaff nan nan -dihedralterm o c os c3 amber -1.4000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm ns c os c3 amber 0.0000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nc amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm n c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc cd amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c n nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd cc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os c amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nc amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cc ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ns o c os amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c c3 n nc amber 1.1 gaff nan nan -improperterm ca cd cd nc amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm c cd cc ha amber 1.1 gaff nan nan -improperterm cc n c o amber 10.5 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum.frcmod deleted file mode 100644 index cfe71f0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of KCAPWBJRKSKHSZ-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 18.988 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bq 386.500 1.091 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bu 386.500 1.091 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ae-af 232.500 1.538 -ae-bx 386.500 1.091 -ae-by 386.500 1.091 -af-ah 232.500 1.538 -af-bz 375.900 1.097 -af-cb 375.900 1.097 -ah-ai 284.800 1.432 -ah-ci 375.900 1.097 -ah-cj 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-ck 527.300 1.013 -ao-ap 378.600 1.398 -ao-bp 378.600 1.398 -ap-aq 378.600 1.398 -ap-cm 395.700 1.086 -aq-av 378.600 1.398 -aq-cn 395.700 1.086 -av-aw 378.600 1.398 -av-ct 395.700 1.086 -aw-ax 250.300 1.516 -aw-bp 378.600 1.398 -ax-ay 263.800 1.462 -ax-cw 375.900 1.097 -ax-da 375.900 1.097 -ay-az 295.900 1.360 -ay-bf 356.200 1.379 -az-bb 450.700 1.317 -bb-bc 340.200 1.428 -bb-bh 308.200 1.456 -bc-bd 416.100 1.373 -bc-db 400.100 1.084 -bd-bf 295.400 1.468 -bd-dc 400.100 1.084 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bo 378.600 1.398 -bj-bk 378.600 1.398 -bj-dd 395.700 1.086 -bk-bl 378.600 1.398 -bk-de 395.700 1.086 -bl-bm 353.600 1.349 -bl-bn 378.600 1.398 -bn-bo 378.600 1.398 -bn-df 395.700 1.086 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bq 60.100 108.010 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-ad-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-bx 60.100 108.010 -ab-ae-by 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-bz 46.800 109.800 -ae-af-cb 46.800 109.800 -af-ae-bx 46.700 110.560 -af-ae-by 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-ci 46.900 109.560 -af-ah-cj 46.900 109.560 -ah-af-bz 46.800 109.800 -ah-af-cb 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-ci 62.400 109.780 -ai-ah-cj 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-ck 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bp 85.600 120.190 -ao-an-ck 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cm 48.700 119.880 -ao-bp-aw 68.800 120.020 -ao-bp-dh 48.700 119.880 -ap-ao-bp 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-cn 48.700 119.880 -aq-ap-cm 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-ct 48.700 119.880 -av-aq-cn 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bp 68.800 120.020 -aw-av-ct 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-cw 47.500 109.560 -aw-ax-da 47.500 109.560 -aw-bp-dh 48.700 119.880 -ax-aw-bp 65.600 120.770 -ax-ay-az 84.100 115.280 -ax-ay-bf 65.300 120.690 -ay-ax-cw 61.500 108.880 -ay-ax-da 61.500 108.880 -ay-az-bb 88.100 117.190 -ay-bf-bd 87.100 112.700 -ay-bf-bg 113.800 123.050 -az-ay-bf 83.500 124.860 -az-bb-bc 90.300 112.560 -az-bb-bh 85.300 123.240 -bb-bc-bd 70.300 114.190 -bb-bc-db 47.600 121.070 -bb-bh-bj 67.100 120.790 -bb-bh-bo 67.100 120.790 -bc-bb-bh 69.300 111.040 -bc-bd-bf 67.200 121.350 -bc-bd-dc 49.000 121.760 -bd-bc-db 49.000 121.760 -bd-bf-bg 86.700 123.930 -bf-bd-dc 47.400 116.640 -bh-bj-bk 68.800 120.020 -bh-bj-dd 48.700 119.880 -bh-bo-bn 68.800 120.020 -bh-bo-dg 48.700 119.880 -bj-bh-bo 68.800 120.020 -bj-bk-bl 68.800 120.020 -bj-bk-de 48.700 119.880 -bk-bj-dd 48.700 119.880 -bk-bl-bm 89.300 118.960 -bk-bl-bn 68.800 120.020 -bl-bk-de 48.700 119.880 -bl-bn-bo 68.800 120.020 -bl-bn-df 48.700 119.880 -bm-bl-bn 89.300 118.960 -bn-bo-dg 48.700 119.880 -bo-bn-df 48.700 119.880 -bq-aa-bs 38.800 109.750 -bq-aa-bt 38.800 109.750 -bs-aa-bt 38.800 109.750 -bu-ad-bv 38.800 109.750 -bu-ad-bw 38.800 109.750 -bv-ad-bw 38.800 109.750 -bx-ae-by 38.800 109.750 -bz-af-cb 39.000 107.580 -ci-ah-cj 38.800 108.460 -cw-ax-da 38.800 108.460 - -DIHE -aa-ab-ad-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-an 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-ap 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bp-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bp-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-dc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bo 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bo-bn-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bo-bn-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bh-bj-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-an-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aw-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aw-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-af-ah-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bc-bd-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-bj-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-an 1.100000 180.000 2.0 -an-ap-ao-bp 1.100000 180.000 2.0 -ao-aq-ap-cm 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -av-ax-aw-bp 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-dc 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bo 1.100000 180.000 2.0 -bh-bk-bj-dd 1.100000 180.000 2.0 -bj-bl-bk-de 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 -bl-bo-bn-df 1.100000 180.000 2.0 -bh-bn-bo-dg 1.100000 180.000 2.0 -ao-aw-bp-dh 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.71069 0.14630 -an 1.83522 0.11740 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.90689 0.10780 -ay 1.78522 0.16360 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.70288 0.08320 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.05932 0.02080 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.45931 0.02080 -cb 1.45931 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum.mol2 deleted file mode 100644 index 7caa061..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -LIG -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.498 32.643 47.400 aa 1 LIG -0.258642 - 2 N1 25.848 33.127 47.978 ab 1 LIG -0.054276 - 3 C2 26.728 33.752 46.876 ad 1 LIG -0.258642 - 4 C3 25.707 34.082 49.185 ae 1 LIG 0.064351 - 5 C4 24.967 33.412 50.352 af 1 LIG -0.086536 - 6 C5 25.048 34.268 51.622 ah 1 LIG 0.212226 - 7 O1 24.144 33.755 52.594 ai 1 LIG -0.481800 - 8 C6 24.400 33.865 53.909 aj 1 LIG 0.852285 - 9 O2 25.444 34.324 54.377 ak 1 LIG -0.615754 - 10 N2 23.296 33.378 54.599 an 1 LIG -0.498957 - 11 C7 23.143 33.084 55.965 ao 1 LIG 0.208725 - 12 C8 24.194 33.113 56.898 ap 1 LIG -0.211973 - 13 C9 23.970 32.705 58.213 aq 1 LIG -0.132168 - 14 C10 22.709 32.256 58.608 av 1 LIG -0.199750 - 15 C11 21.652 32.230 57.694 aw 1 LIG 0.093851 - 16 C12 20.262 31.777 58.141 ax 1 LIG 0.029066 - 17 N3 19.952 30.372 57.810 ay 1 LIG 0.038079 - 18 N4 19.451 30.143 56.523 az 1 LIG -0.398651 - 19 C13 19.172 28.957 56.088 bb 1 LIG 0.212905 - 20 C14 19.405 27.857 57.012 bc 1 LIG -0.097762 - 21 C15 19.890 28.069 58.256 bd 1 LIG -0.192108 - 22 C16 20.210 29.396 58.756 bf 1 LIG 0.559310 - 23 O3 20.647 29.571 59.894 bg 1 LIG -0.619719 - 24 C17 18.641 28.704 54.725 bh 1 LIG 0.106632 - 25 C18 17.946 27.525 54.412 bj 1 LIG -0.188471 - 26 C19 17.454 27.308 53.127 bk 1 LIG -0.203972 - 27 C20 17.659 28.266 52.138 bl 1 LIG 0.222152 - 28 F1 17.182 28.056 50.890 bm 1 LIG -0.167422 - 29 C21 18.352 29.438 52.427 bn 1 LIG -0.203972 - 30 C22 18.841 29.656 53.712 bo 1 LIG -0.188471 - 31 C23 21.874 32.656 56.379 bp 1 LIG -0.265934 - 32 H1 23.987 32.068 48.173 bq 1 LIG 0.155492 - 33 H2 24.717 32.010 46.537 bs 1 LIG 0.155492 - 34 H3 23.927 33.526 47.110 bt 1 LIG 0.155492 - 35 H4 27.688 34.017 47.324 bu 1 LIG 0.155492 - 36 H5 26.212 34.633 46.490 bv 1 LIG 0.155492 - 37 H6 26.865 32.998 46.099 bw 1 LIG 0.155492 - 38 H7 26.732 34.326 49.469 bx 1 LIG 0.086084 - 39 H8 25.203 34.980 48.823 by 1 LIG 0.086084 - 40 H9 23.916 33.265 50.093 bz 1 LIG 0.078194 - 41 H10 25.386 32.424 50.558 cb 1 LIG 0.078194 - 42 H11 26.076 34.279 51.989 ci 1 LIG 0.034137 - 43 H12 24.773 35.300 51.403 cj 1 LIG 0.034137 - 44 H13 22.498 33.155 54.020 ck 1 LIG 0.319086 - 45 H14 25.188 33.429 56.627 cm 1 LIG 0.186265 - 46 H15 24.786 32.720 58.922 cn 1 LIG 0.159956 - 47 H16 22.554 31.925 59.625 ct 1 LIG 0.187545 - 48 H17 20.137 31.975 59.208 cw 1 LIG 0.083314 - 49 H18 19.517 32.420 57.666 da 1 LIG 0.083314 - 50 H19 19.219 26.834 56.726 db 1 LIG 0.120566 - 51 H20 20.066 27.229 58.909 dc 1 LIG 0.142015 - 52 H21 17.765 26.754 55.149 dd 1 LIG 0.164654 - 53 H22 16.921 26.398 52.893 de 1 LIG 0.169161 - 54 H23 18.510 30.172 51.650 df 1 LIG 0.169161 - 55 H24 19.381 30.570 53.910 dg 1 LIG 0.164654 - 56 H25 21.058 32.620 55.670 dh 1 LIG 0.143745 - 57 H26 26.348 32.309 48.322 di 1 LIG 0.302177 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 35 1 - 9 3 36 1 - 10 3 37 1 - 11 4 5 1 - 12 4 38 1 - 13 4 39 1 - 14 5 6 1 - 15 5 40 1 - 16 5 41 1 - 17 6 7 1 - 18 6 42 1 - 19 6 43 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 44 1 - 25 11 12 2 - 26 11 31 1 - 27 12 13 1 - 28 12 45 1 - 29 13 14 2 - 30 13 46 1 - 31 14 15 1 - 32 14 47 1 - 33 15 16 1 - 34 15 31 2 - 35 16 17 1 - 36 16 48 1 - 37 16 49 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 2 - 44 20 50 1 - 45 21 22 1 - 46 21 51 1 - 47 22 23 2 - 48 24 25 2 - 49 24 30 1 - 50 25 26 1 - 51 25 52 1 - 52 26 27 2 - 53 26 53 1 - 54 27 28 1 - 55 27 29 1 - 56 29 30 2 - 57 29 54 1 - 58 30 55 1 - 59 31 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum_gaff.frcmod deleted file mode 100644 index cfe71f0..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum_gaff.frcmod +++ /dev/null @@ -1,450 +0,0 @@ -Force Field parameters of KCAPWBJRKSKHSZ-UHFFFAOYSA-O from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 15.999 -aj 12.011 -ak 15.999 -an 14.007 -ao 12.011 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 14.007 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 15.999 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 18.988 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 - -BOND -aa-ab 222.600 1.511 -aa-bq 386.500 1.091 -aa-bs 386.500 1.091 -aa-bt 386.500 1.091 -ab-ad 222.600 1.511 -ab-ae 222.600 1.511 -ab-di 482.900 1.030 -ad-bu 386.500 1.091 -ad-bv 386.500 1.091 -ad-bw 386.500 1.091 -ae-af 232.500 1.538 -ae-bx 386.500 1.091 -ae-by 386.500 1.091 -af-ah 232.500 1.538 -af-bz 375.900 1.097 -af-cb 375.900 1.097 -ah-ai 284.800 1.432 -ah-ci 375.900 1.097 -ah-cj 375.900 1.097 -ai-aj 372.900 1.358 -aj-ak 652.600 1.218 -aj-an 356.200 1.379 -an-ao 315.200 1.412 -an-ck 527.300 1.013 -ao-ap 378.600 1.398 -ao-bp 378.600 1.398 -ap-aq 378.600 1.398 -ap-cm 395.700 1.086 -aq-av 378.600 1.398 -aq-cn 395.700 1.086 -av-aw 378.600 1.398 -av-ct 395.700 1.086 -aw-ax 250.300 1.516 -aw-bp 378.600 1.398 -ax-ay 263.800 1.462 -ax-cw 375.900 1.097 -ax-da 375.900 1.097 -ay-az 295.900 1.360 -ay-bf 356.200 1.379 -az-bb 450.700 1.317 -bb-bc 340.200 1.428 -bb-bh 308.200 1.456 -bc-bd 416.100 1.373 -bc-db 400.100 1.084 -bd-bf 295.400 1.468 -bd-dc 400.100 1.084 -bf-bg 652.600 1.218 -bh-bj 378.600 1.398 -bh-bo 378.600 1.398 -bj-bk 378.600 1.398 -bj-dd 395.700 1.086 -bk-bl 378.600 1.398 -bk-de 395.700 1.086 -bl-bm 353.600 1.349 -bl-bn 378.600 1.398 -bn-bo 378.600 1.398 -bn-df 395.700 1.086 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 - -ANGLE -aa-ab-ad 64.500 109.660 -aa-ab-ae 64.500 109.660 -aa-ab-di 46.200 110.110 -ab-aa-bq 60.100 108.010 -ab-aa-bs 60.100 108.010 -ab-aa-bt 60.100 108.010 -ab-ad-bu 60.100 108.010 -ab-ad-bv 60.100 108.010 -ab-ad-bw 60.100 108.010 -ab-ae-af 81.000 114.210 -ab-ae-bx 60.100 108.010 -ab-ae-by 60.100 108.010 -ad-ab-ae 64.500 109.660 -ad-ab-di 46.200 110.110 -ae-ab-di 46.200 110.110 -ae-af-ah 64.900 111.510 -ae-af-bz 46.800 109.800 -ae-af-cb 46.800 109.800 -af-ae-bx 46.700 110.560 -af-ae-by 46.700 110.560 -af-ah-ai 85.300 107.970 -af-ah-ci 46.900 109.560 -af-ah-cj 46.900 109.560 -ah-af-bz 46.800 109.800 -ah-af-cb 46.800 109.800 -ah-ai-aj 66.900 115.980 -ai-ah-ci 62.400 109.780 -ai-ah-cj 62.400 109.780 -ai-aj-ak 114.800 123.250 -ai-aj-an 115.500 109.220 -aj-an-ao 65.700 123.710 -aj-an-ck 48.700 117.550 -ak-aj-an 113.800 123.050 -an-ao-ap 85.600 120.190 -an-ao-bp 85.600 120.190 -ao-an-ck 48.000 116.000 -ao-ap-aq 68.800 120.020 -ao-ap-cm 48.700 119.880 -ao-bp-aw 68.800 120.020 -ao-bp-dh 48.700 119.880 -ap-ao-bp 68.800 120.020 -ap-aq-av 68.800 120.020 -ap-aq-cn 48.700 119.880 -aq-ap-cm 48.700 119.880 -aq-av-aw 68.800 120.020 -aq-av-ct 48.700 119.880 -av-aq-cn 48.700 119.880 -av-aw-ax 65.600 120.770 -av-aw-bp 68.800 120.020 -aw-av-ct 48.700 119.880 -aw-ax-ay 83.500 112.380 -aw-ax-cw 47.500 109.560 -aw-ax-da 47.500 109.560 -aw-bp-dh 48.700 119.880 -ax-aw-bp 65.600 120.770 -ax-ay-az 84.100 115.280 -ax-ay-bf 65.300 120.690 -ay-ax-cw 61.500 108.880 -ay-ax-da 61.500 108.880 -ay-az-bb 88.100 117.190 -ay-bf-bd 87.100 112.700 -ay-bf-bg 113.800 123.050 -az-ay-bf 83.500 124.860 -az-bb-bc 90.300 112.560 -az-bb-bh 85.300 123.240 -bb-bc-bd 70.300 114.190 -bb-bc-db 47.600 121.070 -bb-bh-bj 67.100 120.790 -bb-bh-bo 67.100 120.790 -bc-bb-bh 69.300 111.040 -bc-bd-bf 67.200 121.350 -bc-bd-dc 49.000 121.760 -bd-bc-db 49.000 121.760 -bd-bf-bg 86.700 123.930 -bf-bd-dc 47.400 116.640 -bh-bj-bk 68.800 120.020 -bh-bj-dd 48.700 119.880 -bh-bo-bn 68.800 120.020 -bh-bo-dg 48.700 119.880 -bj-bh-bo 68.800 120.020 -bj-bk-bl 68.800 120.020 -bj-bk-de 48.700 119.880 -bk-bj-dd 48.700 119.880 -bk-bl-bm 89.300 118.960 -bk-bl-bn 68.800 120.020 -bl-bk-de 48.700 119.880 -bl-bn-bo 68.800 120.020 -bl-bn-df 48.700 119.880 -bm-bl-bn 89.300 118.960 -bn-bo-dg 48.700 119.880 -bo-bn-df 48.700 119.880 -bq-aa-bs 38.800 109.750 -bq-aa-bt 38.800 109.750 -bs-aa-bt 38.800 109.750 -bu-ad-bv 38.800 109.750 -bu-ad-bw 38.800 109.750 -bv-ad-bw 38.800 109.750 -bx-ae-by 38.800 109.750 -bz-af-cb 39.000 107.580 -ci-ah-cj 38.800 108.460 -cw-ax-da 38.800 108.460 - -DIHE -aa-ab-ad-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-an 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-an-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-ap 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-an-ao-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ak-aj-an-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bp-aw-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bp-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bf 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-dc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bj-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bo 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dc 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bo-bn-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bo-bn-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bn-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bn-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bl-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bh-bj-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-an-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aw-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aw-ax-cw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aw-ax-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ad-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-ab-di 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-af-ah-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-af-ah-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bc-bd-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-bj-bk-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ai-ak-aj-an 1.100000 180.000 2.0 -an-ap-ao-bp 1.100000 180.000 2.0 -ao-aq-ap-cm 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -av-ax-aw-bp 1.100000 180.000 2.0 -ax-az-ay-bf 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-dc 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bo 1.100000 180.000 2.0 -bh-bk-bj-dd 1.100000 180.000 2.0 -bj-bl-bk-de 1.100000 180.000 2.0 -bk-bm-bl-bn 1.100000 180.000 2.0 -bl-bo-bn-df 1.100000 180.000 2.0 -bh-bn-bo-dg 1.100000 180.000 2.0 -ao-aw-bp-dh 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.45280 2.54530 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.90689 0.10780 -ai 1.77130 0.07260 -aj 1.86059 0.09880 -ak 1.71069 0.14630 -an 1.83522 0.11740 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.90689 0.10780 -ay 1.78522 0.16360 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.70288 0.08320 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.05932 0.02080 -bs 1.05932 0.02080 -bt 1.05932 0.02080 -bu 1.05932 0.02080 -bv 1.05932 0.02080 -bw 1.05932 0.02080 -bx 1.05932 0.02080 -by 1.05932 0.02080 -bz 1.45931 0.02080 -cb 1.45931 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum_stxat.mol2 deleted file mode 100644 index 0fe5215..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum_stxat.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -LIG -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.498 32.643 47.400 c3 1 LIG -0.258642 - 2 N1 25.848 33.127 47.978 nx 1 LIG -0.054276 - 3 C2 26.728 33.752 46.876 c3 1 LIG -0.258642 - 4 C3 25.707 34.082 49.185 c3 1 LIG 0.064351 - 5 C4 24.967 33.412 50.352 c3 1 LIG -0.086536 - 6 C5 25.048 34.268 51.622 c3 1 LIG 0.212226 - 7 O1 24.144 33.755 52.594 os 1 LIG -0.481800 - 8 C6 24.400 33.865 53.909 c 1 LIG 0.852285 - 9 O2 25.444 34.324 54.377 o 1 LIG -0.615754 - 10 N2 23.296 33.378 54.599 ns 1 LIG -0.498957 - 11 C7 23.143 33.084 55.965 ca 1 LIG 0.208725 - 12 C8 24.194 33.113 56.898 ca 1 LIG -0.211973 - 13 C9 23.970 32.705 58.213 ca 1 LIG -0.132168 - 14 C10 22.709 32.256 58.608 ca 1 LIG -0.199750 - 15 C11 21.652 32.230 57.694 ca 1 LIG 0.093851 - 16 C12 20.262 31.777 58.141 c3 1 LIG 0.029066 - 17 N3 19.952 30.372 57.810 n 1 LIG 0.038079 - 18 N4 19.451 30.143 56.523 nc 1 LIG -0.398651 - 19 C13 19.172 28.957 56.088 cd 1 LIG 0.212905 - 20 C14 19.405 27.857 57.012 cd 1 LIG -0.097762 - 21 C15 19.890 28.069 58.256 cc 1 LIG -0.192108 - 22 C16 20.210 29.396 58.756 c 1 LIG 0.559310 - 23 O3 20.647 29.571 59.894 o 1 LIG -0.619719 - 24 C17 18.641 28.704 54.725 ca 1 LIG 0.106632 - 25 C18 17.946 27.525 54.412 ca 1 LIG -0.188471 - 26 C19 17.454 27.308 53.127 ca 1 LIG -0.203972 - 27 C20 17.659 28.266 52.138 ca 1 LIG 0.222152 - 28 F1 17.182 28.056 50.890 f 1 LIG -0.167422 - 29 C21 18.352 29.438 52.427 ca 1 LIG -0.203972 - 30 C22 18.841 29.656 53.712 ca 1 LIG -0.188471 - 31 C23 21.874 32.656 56.379 ca 1 LIG -0.265934 - 32 H1 23.987 32.068 48.173 hx 1 LIG 0.155492 - 33 H2 24.717 32.010 46.537 hx 1 LIG 0.155492 - 34 H3 23.927 33.526 47.110 hx 1 LIG 0.155492 - 35 H4 27.688 34.017 47.324 hx 1 LIG 0.155492 - 36 H5 26.212 34.633 46.490 hx 1 LIG 0.155492 - 37 H6 26.865 32.998 46.099 hx 1 LIG 0.155492 - 38 H7 26.732 34.326 49.469 hx 1 LIG 0.086084 - 39 H8 25.203 34.980 48.823 hx 1 LIG 0.086084 - 40 H9 23.916 33.265 50.093 hc 1 LIG 0.078194 - 41 H10 25.386 32.424 50.558 hc 1 LIG 0.078194 - 42 H11 26.076 34.279 51.989 h1 1 LIG 0.034137 - 43 H12 24.773 35.300 51.403 h1 1 LIG 0.034137 - 44 H13 22.498 33.155 54.020 hn 1 LIG 0.319086 - 45 H14 25.188 33.429 56.627 ha 1 LIG 0.186265 - 46 H15 24.786 32.720 58.922 ha 1 LIG 0.159956 - 47 H16 22.554 31.925 59.625 ha 1 LIG 0.187545 - 48 H17 20.137 31.975 59.208 h1 1 LIG 0.083314 - 49 H18 19.517 32.420 57.666 h1 1 LIG 0.083314 - 50 H19 19.219 26.834 56.726 ha 1 LIG 0.120566 - 51 H20 20.066 27.229 58.909 ha 1 LIG 0.142015 - 52 H21 17.765 26.754 55.149 ha 1 LIG 0.164654 - 53 H22 16.921 26.398 52.893 ha 1 LIG 0.169161 - 54 H23 18.510 30.172 51.650 ha 1 LIG 0.169161 - 55 H24 19.381 30.570 53.910 ha 1 LIG 0.164654 - 56 H25 21.058 32.620 55.670 ha 1 LIG 0.143745 - 57 H26 26.348 32.309 48.322 hn 1 LIG 0.302177 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 35 1 - 9 3 36 1 - 10 3 37 1 - 11 4 5 1 - 12 4 38 1 - 13 4 39 1 - 14 5 6 1 - 15 5 40 1 - 16 5 41 1 - 17 6 7 1 - 18 6 42 1 - 19 6 43 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 44 1 - 25 11 12 2 - 26 11 31 1 - 27 12 13 1 - 28 12 45 1 - 29 13 14 2 - 30 13 46 1 - 31 14 15 1 - 32 14 47 1 - 33 15 16 1 - 34 15 31 2 - 35 16 17 1 - 36 16 48 1 - 37 16 49 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 2 - 44 20 50 1 - 45 21 22 1 - 46 21 51 1 - 47 22 23 2 - 48 24 25 2 - 49 24 30 1 - 50 25 26 1 - 51 25 52 1 - 52 26 27 2 - 53 26 53 1 - 54 27 28 1 - 55 27 29 1 - 56 29 30 2 - 57 29 54 1 - 58 30 55 1 - 59 31 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum_sybyl.mol2 deleted file mode 100644 index 857071a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402764-90/vacuum_sybyl.mol2 +++ /dev/null @@ -1,125 +0,0 @@ -@MOLECULE -LIG -57 59 -SMALL -USER_CHARGES -@ATOM - 1 C1 24.498 32.643 47.400 C.aa 1 LIG -0.258642 - 2 N1 25.848 33.127 47.978 N.ab 1 LIG -0.054276 - 3 C2 26.728 33.752 46.876 C.ad 1 LIG -0.258642 - 4 C3 25.707 34.082 49.185 C.ae 1 LIG 0.064351 - 5 C4 24.967 33.412 50.352 C.af 1 LIG -0.086536 - 6 C5 25.048 34.268 51.622 C.ah 1 LIG 0.212226 - 7 O1 24.144 33.755 52.594 O.ai 1 LIG -0.481800 - 8 C6 24.400 33.865 53.909 C.aj 1 LIG 0.852285 - 9 O2 25.444 34.324 54.377 O.ak 1 LIG -0.615754 - 10 N2 23.296 33.378 54.599 N.an 1 LIG -0.498957 - 11 C7 23.143 33.084 55.965 C.ao 1 LIG 0.208725 - 12 C8 24.194 33.113 56.898 C.ap 1 LIG -0.211973 - 13 C9 23.970 32.705 58.213 C.aq 1 LIG -0.132168 - 14 C10 22.709 32.256 58.608 C.av 1 LIG -0.199750 - 15 C11 21.652 32.230 57.694 C.aw 1 LIG 0.093851 - 16 C12 20.262 31.777 58.141 C.ax 1 LIG 0.029066 - 17 N3 19.952 30.372 57.810 N.ay 1 LIG 0.038079 - 18 N4 19.451 30.143 56.523 N.az 1 LIG -0.398651 - 19 C13 19.172 28.957 56.088 C.bb 1 LIG 0.212905 - 20 C14 19.405 27.857 57.012 C.bc 1 LIG -0.097762 - 21 C15 19.890 28.069 58.256 C.bd 1 LIG -0.192108 - 22 C16 20.210 29.396 58.756 C.bf 1 LIG 0.559310 - 23 O3 20.647 29.571 59.894 O.bg 1 LIG -0.619719 - 24 C17 18.641 28.704 54.725 C.bh 1 LIG 0.106632 - 25 C18 17.946 27.525 54.412 C.bj 1 LIG -0.188471 - 26 C19 17.454 27.308 53.127 C.bk 1 LIG -0.203972 - 27 C20 17.659 28.266 52.138 C.bl 1 LIG 0.222152 - 28 F1 17.182 28.056 50.890 F.bm 1 LIG -0.167422 - 29 C21 18.352 29.438 52.427 C.bn 1 LIG -0.203972 - 30 C22 18.841 29.656 53.712 C.bo 1 LIG -0.188471 - 31 C23 21.874 32.656 56.379 C.bp 1 LIG -0.265934 - 32 H1 23.987 32.068 48.173 H.bq 1 LIG 0.155492 - 33 H2 24.717 32.010 46.537 H.bs 1 LIG 0.155492 - 34 H3 23.927 33.526 47.110 H.bt 1 LIG 0.155492 - 35 H4 27.688 34.017 47.324 H.bu 1 LIG 0.155492 - 36 H5 26.212 34.633 46.490 H.bv 1 LIG 0.155492 - 37 H6 26.865 32.998 46.099 H.bw 1 LIG 0.155492 - 38 H7 26.732 34.326 49.469 H.bx 1 LIG 0.086084 - 39 H8 25.203 34.980 48.823 H.by 1 LIG 0.086084 - 40 H9 23.916 33.265 50.093 H.bz 1 LIG 0.078194 - 41 H10 25.386 32.424 50.558 H.cb 1 LIG 0.078194 - 42 H11 26.076 34.279 51.989 H.ci 1 LIG 0.034137 - 43 H12 24.773 35.300 51.403 H.cj 1 LIG 0.034137 - 44 H13 22.498 33.155 54.020 H.ck 1 LIG 0.319086 - 45 H14 25.188 33.429 56.627 H.cm 1 LIG 0.186265 - 46 H15 24.786 32.720 58.922 H.cn 1 LIG 0.159956 - 47 H16 22.554 31.925 59.625 H.ct 1 LIG 0.187545 - 48 H17 20.137 31.975 59.208 H.cw 1 LIG 0.083314 - 49 H18 19.517 32.420 57.666 H.da 1 LIG 0.083314 - 50 H19 19.219 26.834 56.726 H.db 1 LIG 0.120566 - 51 H20 20.066 27.229 58.909 H.dc 1 LIG 0.142015 - 52 H21 17.765 26.754 55.149 H.dd 1 LIG 0.164654 - 53 H22 16.921 26.398 52.893 H.de 1 LIG 0.169161 - 54 H23 18.510 30.172 51.650 H.df 1 LIG 0.169161 - 55 H24 19.381 30.570 53.910 H.dg 1 LIG 0.164654 - 56 H25 21.058 32.620 55.670 H.dh 1 LIG 0.143745 - 57 H26 26.348 32.309 48.322 H.di 1 LIG 0.302177 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 4 1 - 7 2 57 1 - 8 3 35 1 - 9 3 36 1 - 10 3 37 1 - 11 4 5 1 - 12 4 38 1 - 13 4 39 1 - 14 5 6 1 - 15 5 40 1 - 16 5 41 1 - 17 6 7 1 - 18 6 42 1 - 19 6 43 1 - 20 7 8 1 - 21 8 9 2 - 22 8 10 1 - 23 10 11 1 - 24 10 44 1 - 25 11 12 2 - 26 11 31 1 - 27 12 13 1 - 28 12 45 1 - 29 13 14 2 - 30 13 46 1 - 31 14 15 1 - 32 14 47 1 - 33 15 16 1 - 34 15 31 2 - 35 16 17 1 - 36 16 48 1 - 37 16 49 1 - 38 17 18 1 - 39 17 22 1 - 40 18 19 2 - 41 19 20 1 - 42 19 24 1 - 43 20 21 2 - 44 20 50 1 - 45 21 22 1 - 46 21 51 1 - 47 22 23 2 - 48 24 25 2 - 49 24 30 1 - 50 25 26 1 - 51 25 52 1 - 52 26 27 2 - 53 26 53 1 - 54 27 28 1 - 55 27 29 1 - 56 29 30 2 - 57 29 54 1 - 58 30 55 1 - 59 31 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/L1.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/L1.frcmod deleted file mode 100644 index 168500f..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/L1.frcmod +++ /dev/null @@ -1,505 +0,0 @@ -Force Field parameters of SAUCUXJYCROSSC-UHFFFAOYSA-O from ffengine -MASS -aa 18.988 -ab 12.011 -ad 12.011 -ae 12.011 -af 18.988 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 15.999 -bd 15.999 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 12.011 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 353.600 1.349 -ab-ad 378.600 1.398 -ab-aj 378.600 1.398 -ad-ae 378.600 1.398 -ad-bv 395.700 1.086 -ae-af 353.600 1.349 -ae-ah 378.600 1.398 -ah-ai 378.600 1.398 -ah-bw 395.700 1.086 -ai-aj 378.600 1.398 -ai-ak 308.200 1.456 -aj-bx 395.700 1.086 -ak-an 450.700 1.317 -ak-bu 340.200 1.428 -an-ao 295.900 1.360 -ao-ap 263.800 1.462 -ao-bq 356.200 1.379 -ap-aq 250.300 1.516 -ap-by 375.900 1.097 -ap-bz 375.900 1.097 -aq-av 378.600 1.398 -aq-bp 378.600 1.398 -av-aw 378.600 1.398 -av-cb 395.700 1.086 -aw-ax 378.600 1.398 -aw-ci 395.700 1.086 -ax-ay 378.600 1.398 -ax-cj 395.700 1.086 -ay-az 315.200 1.412 -ay-bp 378.600 1.398 -az-bb 356.200 1.379 -az-ck 527.300 1.013 -bb-bc 652.600 1.218 -bb-bd 372.900 1.358 -bd-bf 284.800 1.432 -bf-bg 232.500 1.538 -bf-cm 375.900 1.097 -bf-cn 375.900 1.097 -bg-bh 232.500 1.538 -bg-ct 375.900 1.097 -bg-cw 375.900 1.097 -bh-bj 222.600 1.511 -bh-da 386.500 1.091 -bh-db 386.500 1.091 -bj-bk 222.600 1.511 -bj-bo 222.600 1.511 -bj-dn 482.900 1.030 -bk-bl 232.500 1.538 -bk-dc 386.500 1.091 -bk-dd 386.500 1.091 -bl-bm 284.800 1.432 -bl-de 375.900 1.097 -bl-df 375.900 1.097 -bm-bn 284.800 1.432 -bn-bo 232.500 1.538 -bn-dg 375.900 1.097 -bn-dh 375.900 1.097 -bo-di 386.500 1.091 -bo-dj 386.500 1.091 -bp-dk 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 295.400 1.468 -bt-bu 416.100 1.373 -bt-dl 400.100 1.084 -bu-dm 400.100 1.084 - -ANGLE -aa-ab-ad 89.300 118.960 -aa-ab-aj 89.300 118.960 -ab-ad-ae 68.800 120.020 -ab-ad-bv 48.700 119.880 -ab-aj-ai 68.800 120.020 -ab-aj-bx 48.700 119.880 -ad-ab-aj 68.800 120.020 -ad-ae-af 89.300 118.960 -ad-ae-ah 68.800 120.020 -ae-ad-bv 48.700 119.880 -ae-ah-ai 68.800 120.020 -ae-ah-bw 48.700 119.880 -af-ae-ah 89.300 118.960 -ah-ai-aj 68.800 120.020 -ah-ai-ak 67.100 120.790 -ai-ah-bw 48.700 119.880 -ai-aj-bx 48.700 119.880 -ai-ak-an 85.300 123.240 -ai-ak-bu 69.300 111.040 -aj-ai-ak 67.100 120.790 -ak-an-ao 88.100 117.190 -ak-bu-bt 70.300 114.190 -ak-bu-dm 47.600 121.070 -an-ak-bu 90.300 112.560 -an-ao-ap 84.100 115.280 -an-ao-bq 83.500 124.860 -ao-ap-aq 83.500 112.380 -ao-ap-by 61.500 108.880 -ao-ap-bz 61.500 108.880 -ao-bq-bs 113.800 123.050 -ao-bq-bt 87.100 112.700 -ap-ao-bq 65.300 120.690 -ap-aq-av 65.600 120.770 -ap-aq-bp 65.600 120.770 -aq-ap-by 47.500 109.560 -aq-ap-bz 47.500 109.560 -aq-av-aw 68.800 120.020 -aq-av-cb 48.700 119.880 -aq-bp-ay 68.800 120.020 -aq-bp-dk 48.700 119.880 -av-aq-bp 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-ci 48.700 119.880 -aw-av-cb 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-cj 48.700 119.880 -ax-aw-ci 48.700 119.880 -ax-ay-az 85.600 120.190 -ax-ay-bp 68.800 120.020 -ay-ax-cj 48.700 119.880 -ay-az-bb 65.700 123.710 -ay-az-ck 48.000 116.000 -ay-bp-dk 48.700 119.880 -az-ay-bp 85.600 120.190 -az-bb-bc 113.800 123.050 -az-bb-bd 115.500 109.220 -bb-az-ck 48.700 117.550 -bb-bd-bf 66.900 115.980 -bc-bb-bd 114.800 123.250 -bd-bf-bg 85.300 107.970 -bd-bf-cm 62.400 109.780 -bd-bf-cn 62.400 109.780 -bf-bg-bh 64.900 111.510 -bf-bg-ct 46.800 109.800 -bf-bg-cw 46.800 109.800 -bg-bf-cm 46.900 109.560 -bg-bf-cn 46.900 109.560 -bg-bh-bj 81.000 114.210 -bg-bh-da 46.700 110.560 -bg-bh-db 46.700 110.560 -bh-bg-ct 46.800 109.800 -bh-bg-cw 46.800 109.800 -bh-bj-bk 64.500 109.660 -bh-bj-bo 64.500 109.660 -bh-bj-dn 46.200 110.110 -bj-bh-da 60.100 108.010 -bj-bh-db 60.100 108.010 -bj-bk-bl 81.000 114.210 -bj-bk-dc 60.100 108.010 -bj-bk-dd 60.100 108.010 -bj-bo-bn 81.000 114.210 -bj-bo-di 60.100 108.010 -bj-bo-dj 60.100 108.010 -bk-bj-bo 64.500 109.660 -bk-bj-dn 46.200 110.110 -bk-bl-bm 85.300 107.970 -bk-bl-de 46.900 109.560 -bk-bl-df 46.900 109.560 -bl-bk-dc 46.700 110.560 -bl-bk-dd 46.700 110.560 -bl-bm-bn 66.300 112.480 -bm-bl-de 62.400 109.780 -bm-bl-df 62.400 109.780 -bm-bn-bo 85.300 107.970 -bm-bn-dg 62.400 109.780 -bm-bn-dh 62.400 109.780 -bn-bo-di 46.700 110.560 -bn-bo-dj 46.700 110.560 -bo-bj-dn 46.200 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180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bd-bf 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-bg 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-bg 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bd-bf 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bc-bb-bd-bf 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bb-az-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bo 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bo-bn 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 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-bq-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bt-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dl 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-av-aw-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-aw-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bf-bg-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bf-bg-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bg-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bg-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bg-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bg-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bh-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bh-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bk-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bk-bl-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bk-bl-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bk-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bk-bl-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bk-bl-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bn-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bn-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bn-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bn-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -di-bo-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dj-bo-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dl-bt-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-aj 1.100000 180.000 2.0 -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ah 1.100000 180.000 2.0 -ae-ai-ah-bw 1.100000 180.000 2.0 -ah-aj-ai-ak 1.100000 180.000 2.0 -ab-ai-aj-bx 1.100000 180.000 2.0 -ai-an-ak-bu 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ap-av-aq-bp 1.100000 180.000 2.0 -aq-aw-av-cb 1.100000 180.000 2.0 -av-ax-aw-ci 1.100000 180.000 2.0 -aw-ay-ax-cj 1.100000 180.000 2.0 -ax-az-ay-bp 1.100000 180.000 2.0 -az-bc-bb-bd 1.100000 180.000 2.0 -aq-ay-bp-dk 1.100000 180.000 2.0 -ao-bs-bq-bt 1.100000 180.000 2.0 -bq-bu-bt-dl 1.100000 180.000 2.0 -ak-bt-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.70288 0.08320 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.70288 0.08320 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.78522 0.16360 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.83522 0.11740 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.45280 2.54530 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.05932 0.02080 -db 1.05932 0.02080 -dc 1.05932 0.02080 -dd 1.05932 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.05932 0.02080 -dj 1.05932 0.02080 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/L1.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/L1.mol2 deleted file mode 100644 index 2ee7663..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/L1.mol2 +++ /dev/null @@ -1,136 +0,0 @@ -@MOLECULE -L1 -62 65 -SMALL -USER_CHARGES -@ATOM - 1 F1 17.282 31.075 52.111 aa 1 L1 -0.156951 - 2 C1 17.566 29.958 52.818 ab 1 L1 0.226342 - 3 C2 17.220 28.707 52.317 ad 1 L1 -0.273960 - 4 C3 17.505 27.561 53.057 ae 1 L1 0.226342 - 5 F2 17.149 26.348 52.577 af 1 L1 -0.156951 - 6 C4 18.137 27.664 54.296 ah 1 L1 -0.266423 - 7 C5 18.480 28.920 54.829 ai 1 L1 0.116493 - 8 C6 18.193 30.063 54.056 aj 1 L1 -0.266423 - 9 C7 19.091 29.087 56.175 ak 1 L1 0.214594 - 10 N1 19.448 30.244 56.638 an 1 L1 -0.388598 - 11 N2 19.987 30.415 57.917 ao 1 L1 0.043353 - 12 C8 20.352 31.799 58.281 ap 1 L1 0.025837 - 13 C9 21.704 32.248 57.725 aq 1 L1 0.094919 - 14 C10 22.836 32.259 58.546 av 1 L1 -0.198406 - 15 C11 24.061 32.695 58.044 aw 1 L1 -0.133274 - 16 C12 24.171 33.113 56.718 ax 1 L1 -0.210138 - 17 C13 23.046 33.101 55.877 ay 1 L1 0.209866 - 18 N3 23.072 33.439 54.511 az 1 L1 -0.502463 - 19 C14 24.150 33.767 53.696 bb 1 L1 0.849341 - 20 O1 25.323 33.927 54.032 bc 1 L1 -0.587110 - 21 O2 23.692 33.923 52.436 bd 1 L1 -0.499008 - 22 C15 24.555 34.324 51.371 bf 1 L1 0.212132 - 23 C16 24.960 33.121 50.506 bg 1 L1 -0.073167 - 24 C17 23.770 32.474 49.777 bh 1 L1 0.030054 - 25 N4 24.247 31.275 48.923 bj 1 L1 -0.125475 - 26 C18 24.983 31.734 47.641 bk 1 L1 0.001368 - 27 C19 25.400 30.489 46.837 bl 1 L1 0.203333 - 28 O3 24.273 29.666 46.550 bm 1 L1 -0.445854 - 29 C20 23.584 29.185 47.700 bn 1 L1 0.203333 - 30 C21 23.060 30.355 48.556 bo 1 L1 0.001368 - 31 C22 21.815 32.684 56.399 bp 1 L1 -0.270877 - 32 C23 20.212 29.404 58.827 bq 1 L1 0.559249 - 33 O4 20.647 29.534 59.974 bs 1 L1 -0.610980 - 34 C24 19.846 28.104 58.291 bt 1 L1 -0.192772 - 35 C25 19.315 27.949 57.056 bu 1 L1 -0.097696 - 36 H1 16.723 28.625 51.364 bv 1 L1 0.194072 - 37 H2 18.329 26.738 54.820 bw 1 L1 0.184580 - 38 H3 18.437 31.051 54.413 bx 1 L1 0.184580 - 39 H4 20.335 31.955 59.363 by 1 L1 0.087203 - 40 H5 19.578 32.474 57.908 bz 1 L1 0.087203 - 41 H6 22.768 31.928 59.573 cb 1 L1 0.155283 - 42 H7 24.937 32.705 58.679 ci 1 L1 0.156518 - 43 H8 25.141 33.433 56.373 cj 1 L1 0.139572 - 44 H9 22.181 33.402 54.039 ck 1 L1 0.310385 - 45 H10 25.447 34.831 51.743 cm 1 L1 0.055564 - 46 H11 24.033 35.056 50.755 cn 1 L1 0.055564 - 47 H12 25.448 32.378 51.133 ct 1 L1 0.054259 - 48 H13 25.712 33.463 49.797 cw 1 L1 0.054259 - 49 H14 23.244 33.159 49.110 da 1 L1 0.094683 - 50 H15 23.063 32.071 50.503 db 1 L1 0.094683 - 51 H16 25.848 32.326 47.931 dc 1 L1 0.095127 - 52 H17 24.287 32.358 47.076 dd 1 L1 0.095127 - 53 H18 26.148 29.918 47.388 de 1 L1 0.061197 - 54 H19 25.865 30.783 45.896 df 1 L1 0.061197 - 55 H20 24.247 28.539 48.281 dg 1 L1 0.061197 - 56 H21 22.753 28.558 47.373 dh 1 L1 0.061197 - 57 H22 22.600 30.014 49.482 di 1 L1 0.095127 - 58 H23 22.347 30.968 48.001 dj 1 L1 0.095127 - 59 H24 20.938 32.669 55.767 dk 1 L1 0.217539 - 60 H25 20.000 27.241 58.919 dl 1 L1 0.139627 - 61 H26 19.069 26.939 56.761 dm 1 L1 0.121987 - 62 H27 24.897 30.738 49.478 dn 1 L1 0.225744 -@BOND - 1 1 2 1 - 2 2 3 2 - 3 2 8 1 - 4 3 4 1 - 5 3 36 1 - 6 4 5 1 - 7 4 6 2 - 8 6 7 1 - 9 6 37 1 - 10 7 8 2 - 11 7 9 1 - 12 8 38 1 - 13 9 10 2 - 14 9 35 1 - 15 10 11 1 - 16 11 12 1 - 17 11 32 1 - 18 12 13 1 - 19 12 39 1 - 20 12 40 1 - 21 13 14 2 - 22 13 31 1 - 23 14 15 1 - 24 14 41 1 - 25 15 16 2 - 26 15 42 1 - 27 16 17 1 - 28 16 43 1 - 29 17 18 1 - 30 17 31 2 - 31 18 19 1 - 32 18 44 1 - 33 19 20 2 - 34 19 21 1 - 35 21 22 1 - 36 22 23 1 - 37 22 45 1 - 38 22 46 1 - 39 23 24 1 - 40 23 47 1 - 41 23 48 1 - 42 24 25 1 - 43 24 49 1 - 44 24 50 1 - 45 25 26 1 - 46 25 30 1 - 47 25 62 1 - 48 26 27 1 - 49 26 51 1 - 50 26 52 1 - 51 27 28 1 - 52 27 53 1 - 53 27 54 1 - 54 28 29 1 - 55 29 30 1 - 56 29 55 1 - 57 29 56 1 - 58 30 57 1 - 59 30 58 1 - 60 31 59 1 - 61 32 33 2 - 62 32 34 1 - 63 34 35 2 - 64 34 60 1 - 65 35 61 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/leaprc_header b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/leaprc_header deleted file mode 100644 index 696d71a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/leaprc_header +++ /dev/null @@ -1,65 +0,0 @@ -addAtomTypes { - { "aa" "F" "sp3" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "F" "sp3" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "N" "sp2" } - { "ao" "N" "sp3" } - { "ap" "C" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "N" "sp3" } - { "bb" "C" "sp2" } - { "bc" "O" "sp2" } - { "bd" "O" "sp3" } - { "bf" "C" "sp3" } - { "bg" "C" "sp3" } - { "bh" "C" "sp3" } - { "bj" "N" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp3" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "C" "sp3" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "O" "sp2" } - { "bt" "C" "sp2" } - { "bu" "C" "sp2" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } -} - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/ligand.ac b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/ligand.ac deleted file mode 100644 index e2728c6..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/ligand.ac +++ /dev/null @@ -1,129 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H27 C25 N4 O4 F2 -ATOM 1 F1 MOL 1 17.282 31.075 52.111 0.000000 f -ATOM 2 C1 MOL 1 17.566 29.958 52.818 0.000000 ca -ATOM 3 C2 MOL 1 17.220 28.707 52.317 0.000000 ca -ATOM 4 C3 MOL 1 17.505 27.561 53.057 0.000000 ca -ATOM 5 F2 MOL 1 17.149 26.348 52.577 0.000000 f -ATOM 6 C4 MOL 1 18.137 27.664 54.296 0.000000 ca -ATOM 7 C5 MOL 1 18.480 28.920 54.829 0.000000 ca -ATOM 8 C6 MOL 1 18.193 30.063 54.056 0.000000 ca -ATOM 9 C7 MOL 1 19.091 29.087 56.175 0.000000 cc -ATOM 10 N1 MOL 1 19.448 30.244 56.638 0.000000 nd -ATOM 11 N2 MOL 1 19.987 30.415 57.917 0.000000 n -ATOM 12 C8 MOL 1 20.352 31.799 58.281 0.000000 c3 -ATOM 13 C9 MOL 1 21.704 32.248 57.725 0.000000 ca -ATOM 14 C10 MOL 1 22.836 32.259 58.546 0.000000 ca -ATOM 15 C11 MOL 1 24.061 32.695 58.044 0.000000 ca -ATOM 16 C12 MOL 1 24.171 33.113 56.718 0.000000 ca -ATOM 17 C13 MOL 1 23.046 33.101 55.877 0.000000 ca -ATOM 18 N3 MOL 1 23.072 33.439 54.511 0.000000 ns -ATOM 19 C14 MOL 1 24.150 33.767 53.696 0.000000 c -ATOM 20 O1 MOL 1 25.323 33.927 54.032 0.000000 o -ATOM 21 O2 MOL 1 23.692 33.923 52.436 0.000000 os -ATOM 22 C15 MOL 1 24.555 34.324 51.371 0.000000 c3 -ATOM 23 C16 MOL 1 24.960 33.121 50.506 0.000000 c3 -ATOM 24 C17 MOL 1 23.770 32.474 49.777 0.000000 c3 -ATOM 25 N4 MOL 1 24.247 31.275 48.923 0.000000 nx -ATOM 26 C18 MOL 1 24.983 31.734 47.641 0.000000 c3 -ATOM 27 C19 MOL 1 25.400 30.489 46.837 0.000000 c3 -ATOM 28 O3 MOL 1 24.273 29.666 46.550 0.000000 os -ATOM 29 C20 MOL 1 23.584 29.185 47.700 0.000000 c3 -ATOM 30 C21 MOL 1 23.060 30.355 48.556 0.000000 c3 -ATOM 31 C22 MOL 1 21.815 32.684 56.399 0.000000 ca -ATOM 32 C23 MOL 1 20.212 29.404 58.827 0.000000 c -ATOM 33 O4 MOL 1 20.647 29.534 59.974 0.000000 o -ATOM 34 C24 MOL 1 19.846 28.104 58.291 0.000000 cd -ATOM 35 C25 MOL 1 19.315 27.949 57.056 0.000000 cc -ATOM 36 H1 MOL 1 16.723 28.625 51.364 0.000000 ha -ATOM 37 H2 MOL 1 18.329 26.738 54.820 0.000000 ha -ATOM 38 H3 MOL 1 18.437 31.051 54.413 0.000000 ha -ATOM 39 H4 MOL 1 20.335 31.955 59.363 0.000000 h1 -ATOM 40 H5 MOL 1 19.578 32.474 57.908 0.000000 h1 -ATOM 41 H6 MOL 1 22.768 31.928 59.573 0.000000 ha -ATOM 42 H7 MOL 1 24.937 32.705 58.679 0.000000 ha -ATOM 43 H8 MOL 1 25.141 33.433 56.373 0.000000 ha -ATOM 44 H9 MOL 1 22.181 33.402 54.039 0.000000 hn -ATOM 45 H10 MOL 1 25.447 34.831 51.743 0.000000 h1 -ATOM 46 H11 MOL 1 24.033 35.056 50.755 0.000000 h1 -ATOM 47 H12 MOL 1 25.448 32.378 51.133 0.000000 hc -ATOM 48 H13 MOL 1 25.712 33.463 49.797 0.000000 hc -ATOM 49 H14 MOL 1 23.244 33.159 49.110 0.000000 hx -ATOM 50 H15 MOL 1 23.063 32.071 50.503 0.000000 hx -ATOM 51 H16 MOL 1 25.848 32.326 47.931 0.000000 hx -ATOM 52 H17 MOL 1 24.287 32.358 47.076 0.000000 hx -ATOM 53 H18 MOL 1 26.148 29.918 47.388 0.000000 h1 -ATOM 54 H19 MOL 1 25.865 30.783 45.896 0.000000 h1 -ATOM 55 H20 MOL 1 24.247 28.539 48.281 0.000000 h1 -ATOM 56 H21 MOL 1 22.753 28.558 47.373 0.000000 h1 -ATOM 57 H22 MOL 1 22.600 30.014 49.482 0.000000 hx -ATOM 58 H23 MOL 1 22.347 30.968 48.001 0.000000 hx -ATOM 59 H24 MOL 1 20.938 32.669 55.767 0.000000 ha -ATOM 60 H25 MOL 1 20.000 27.241 58.919 0.000000 ha -ATOM 61 H26 MOL 1 19.069 26.939 56.761 0.000000 ha -ATOM 62 H27 MOL 1 24.897 30.738 49.478 0.000000 hn -BOND 1 1 2 1 F1 C1 -BOND 2 2 3 7 C1 C2 -BOND 3 2 8 8 C1 C6 -BOND 4 3 4 8 C2 C3 -BOND 5 3 36 1 C2 H1 -BOND 6 4 5 1 C3 F2 -BOND 7 4 6 7 C3 C4 -BOND 8 6 7 8 C4 C5 -BOND 9 6 37 1 C4 H2 -BOND 10 7 8 7 C5 C6 -BOND 11 7 9 1 C5 C7 -BOND 12 8 38 1 C6 H3 -BOND 13 9 10 2 C7 N1 -BOND 14 9 35 1 C7 C25 -BOND 15 10 11 1 N1 N2 -BOND 16 11 12 1 N2 C8 -BOND 17 11 32 1 N2 C23 -BOND 18 12 13 1 C8 C9 -BOND 19 12 39 1 C8 H4 -BOND 20 12 40 1 C8 H5 -BOND 21 13 14 7 C9 C10 -BOND 22 13 31 8 C9 C22 -BOND 23 14 15 8 C10 C11 -BOND 24 14 41 1 C10 H6 -BOND 25 15 16 7 C11 C12 -BOND 26 15 42 1 C11 H7 -BOND 27 16 17 8 C12 C13 -BOND 28 16 43 1 C12 H8 -BOND 29 17 18 1 C13 N3 -BOND 30 17 31 7 C13 C22 -BOND 31 18 19 1 N3 C14 -BOND 32 18 44 1 N3 H9 -BOND 33 19 20 2 C14 O1 -BOND 34 19 21 1 C14 O2 -BOND 35 21 22 1 O2 C15 -BOND 36 22 23 1 C15 C16 -BOND 37 22 45 1 C15 H10 -BOND 38 22 46 1 C15 H11 -BOND 39 23 24 1 C16 C17 -BOND 40 23 47 1 C16 H12 -BOND 41 23 48 1 C16 H13 -BOND 42 24 25 1 C17 N4 -BOND 43 24 49 1 C17 H14 -BOND 44 24 50 1 C17 H15 -BOND 45 25 26 1 N4 C18 -BOND 46 25 30 1 N4 C21 -BOND 47 25 62 1 N4 H27 -BOND 48 26 27 1 C18 C19 -BOND 49 26 51 1 C18 H16 -BOND 50 26 52 1 C18 H17 -BOND 51 27 28 1 C19 O3 -BOND 52 27 53 1 C19 H18 -BOND 53 27 54 1 C19 H19 -BOND 54 28 29 1 O3 C20 -BOND 55 29 30 1 C20 C21 -BOND 56 29 55 1 C20 H20 -BOND 57 29 56 1 C20 H21 -BOND 58 30 57 1 C21 H22 -BOND 59 30 58 1 C21 H23 -BOND 60 31 59 1 C22 H24 -BOND 61 32 33 2 C23 O4 -BOND 62 32 34 1 C23 C24 -BOND 63 34 35 2 C24 C25 -BOND 64 34 60 1 C24 H25 -BOND 65 35 61 1 C25 H26 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/ligand.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/ligand.stxff deleted file mode 100644 index 3ef129a..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/ligand.stxff +++ /dev/null @@ -1,184 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype n LJ12_6 14.010 3.1809 0.1636 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype nx LJ12_6 14.010 2.5886 2.5453 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype hx LJ12_6 1.008 1.8875 0.0208 gaff nan nan - -bondterm ca f harmonic 1.349 353.60 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm n nd harmonic 1.360 295.90 gaff nan nan -bondterm c3 n harmonic 1.462 263.80 gaff nan nan -bondterm c n harmonic 1.379 356.20 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c os harmonic 1.358 372.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 nx harmonic 1.511 222.60 gaff nan nan -bondterm c3 hx harmonic 1.091 386.50 gaff nan nan -bondterm hn nx harmonic 1.030 482.90 gaff nan nan -bondterm c cd harmonic 1.468 295.40 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan - -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm cc nd n harmonic 117.190 88.100 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cc cc ha harmonic 121.070 47.600 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm c3 n nd harmonic 115.280 84.100 gaff nan nan -angleterm c n nd harmonic 124.860 83.500 gaff nan nan -angleterm ca c3 n harmonic 112.380 83.500 gaff nan nan -angleterm h1 c3 n harmonic 108.880 61.500 gaff nan nan -angleterm n c o harmonic 123.050 113.800 gaff nan nan -angleterm cd c n harmonic 112.700 87.100 gaff nan nan -angleterm c n c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 h1 harmonic 109.560 47.500 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ns c os harmonic 109.220 115.500 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm c os c3 harmonic 115.980 66.900 gaff nan nan -angleterm o c os harmonic 123.250 114.800 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 nx harmonic 114.210 81.000 gaff nan nan -angleterm c3 c3 hx harmonic 110.560 46.700 gaff nan nan -angleterm c3 nx c3 harmonic 109.660 64.500 gaff nan nan -angleterm c3 nx hn harmonic 110.110 46.200 gaff nan nan -angleterm hx c3 nx harmonic 108.010 60.100 gaff nan nan -angleterm c3 os c3 harmonic 112.480 66.300 gaff nan nan -angleterm c cd cc harmonic 121.350 67.200 gaff nan nan -angleterm c cd ha harmonic 116.640 47.400 gaff nan nan -angleterm cd c o harmonic 123.930 86.700 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm hx c3 hx harmonic 109.750 38.800 gaff nan nan - -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 n nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm c n nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 n nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c n nd amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd c n nd amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm n c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm n c cd cc amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm n c cd ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm cd c n c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c os c3 amber 0.0000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 os c amber -0.8000 0.0000 0.3830 0.0000 gaff nan nan -dihedralterm h1 c3 os c amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm o c os c3 amber -1.4000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nx amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nx c3 amber 0.0000 0.0000 0.1560 0.0000 gaff nan nan -dihedralterm c3 c3 nx hn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hx c3 nx c3 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm nx c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 os c3 amber 0.0000 -1.0000 0.2400 0.0000 gaff nan nan -dihedralterm h1 c3 os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan -dihedralterm hx c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca c3 n c amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 n c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd c amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd c amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c cd cc amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm o c cd ha amber 0.0000 2.8750 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd n amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm os c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 nx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hx c3 nx hn amber 0.0000 0.0000 0.1090 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hx amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cc cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca f amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca cc cc nd amber 1.1 gaff nan nan -improperterm c c3 n nd amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ns o c os amber 1.1 gaff nan nan -improperterm cd n c o amber 10.5 gaff nan nan -improperterm c cc cd ha amber 1.1 gaff nan nan -improperterm cc cd cc ha amber 1.1 gaff nan nan - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum.frcmod deleted file mode 100644 index 168500f..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum.frcmod +++ /dev/null @@ -1,505 +0,0 @@ -Force Field parameters of SAUCUXJYCROSSC-UHFFFAOYSA-O from ffengine -MASS -aa 18.988 -ab 12.011 -ad 12.011 -ae 12.011 -af 18.988 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 15.999 -bd 15.999 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 12.011 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 353.600 1.349 -ab-ad 378.600 1.398 -ab-aj 378.600 1.398 -ad-ae 378.600 1.398 -ad-bv 395.700 1.086 -ae-af 353.600 1.349 -ae-ah 378.600 1.398 -ah-ai 378.600 1.398 -ah-bw 395.700 1.086 -ai-aj 378.600 1.398 -ai-ak 308.200 1.456 -aj-bx 395.700 1.086 -ak-an 450.700 1.317 -ak-bu 340.200 1.428 -an-ao 295.900 1.360 -ao-ap 263.800 1.462 -ao-bq 356.200 1.379 -ap-aq 250.300 1.516 -ap-by 375.900 1.097 -ap-bz 375.900 1.097 -aq-av 378.600 1.398 -aq-bp 378.600 1.398 -av-aw 378.600 1.398 -av-cb 395.700 1.086 -aw-ax 378.600 1.398 -aw-ci 395.700 1.086 -ax-ay 378.600 1.398 -ax-cj 395.700 1.086 -ay-az 315.200 1.412 -ay-bp 378.600 1.398 -az-bb 356.200 1.379 -az-ck 527.300 1.013 -bb-bc 652.600 1.218 -bb-bd 372.900 1.358 -bd-bf 284.800 1.432 -bf-bg 232.500 1.538 -bf-cm 375.900 1.097 -bf-cn 375.900 1.097 -bg-bh 232.500 1.538 -bg-ct 375.900 1.097 -bg-cw 375.900 1.097 -bh-bj 222.600 1.511 -bh-da 386.500 1.091 -bh-db 386.500 1.091 -bj-bk 222.600 1.511 -bj-bo 222.600 1.511 -bj-dn 482.900 1.030 -bk-bl 232.500 1.538 -bk-dc 386.500 1.091 -bk-dd 386.500 1.091 -bl-bm 284.800 1.432 -bl-de 375.900 1.097 -bl-df 375.900 1.097 -bm-bn 284.800 1.432 -bn-bo 232.500 1.538 -bn-dg 375.900 1.097 -bn-dh 375.900 1.097 -bo-di 386.500 1.091 -bo-dj 386.500 1.091 -bp-dk 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 295.400 1.468 -bt-bu 416.100 1.373 -bt-dl 400.100 1.084 -bu-dm 400.100 1.084 - -ANGLE -aa-ab-ad 89.300 118.960 -aa-ab-aj 89.300 118.960 -ab-ad-ae 68.800 120.020 -ab-ad-bv 48.700 119.880 -ab-aj-ai 68.800 120.020 -ab-aj-bx 48.700 119.880 -ad-ab-aj 68.800 120.020 -ad-ae-af 89.300 118.960 -ad-ae-ah 68.800 120.020 -ae-ad-bv 48.700 119.880 -ae-ah-ai 68.800 120.020 -ae-ah-bw 48.700 119.880 -af-ae-ah 89.300 118.960 -ah-ai-aj 68.800 120.020 -ah-ai-ak 67.100 120.790 -ai-ah-bw 48.700 119.880 -ai-aj-bx 48.700 119.880 -ai-ak-an 85.300 123.240 -ai-ak-bu 69.300 111.040 -aj-ai-ak 67.100 120.790 -ak-an-ao 88.100 117.190 -ak-bu-bt 70.300 114.190 -ak-bu-dm 47.600 121.070 -an-ak-bu 90.300 112.560 -an-ao-ap 84.100 115.280 -an-ao-bq 83.500 124.860 -ao-ap-aq 83.500 112.380 -ao-ap-by 61.500 108.880 -ao-ap-bz 61.500 108.880 -ao-bq-bs 113.800 123.050 -ao-bq-bt 87.100 112.700 -ap-ao-bq 65.300 120.690 -ap-aq-av 65.600 120.770 -ap-aq-bp 65.600 120.770 -aq-ap-by 47.500 109.560 -aq-ap-bz 47.500 109.560 -aq-av-aw 68.800 120.020 -aq-av-cb 48.700 119.880 -aq-bp-ay 68.800 120.020 -aq-bp-dk 48.700 119.880 -av-aq-bp 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-ci 48.700 119.880 -aw-av-cb 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-cj 48.700 119.880 -ax-aw-ci 48.700 119.880 -ax-ay-az 85.600 120.190 -ax-ay-bp 68.800 120.020 -ay-ax-cj 48.700 119.880 -ay-az-bb 65.700 123.710 -ay-az-ck 48.000 116.000 -ay-bp-dk 48.700 119.880 -az-ay-bp 85.600 120.190 -az-bb-bc 113.800 123.050 -az-bb-bd 115.500 109.220 -bb-az-ck 48.700 117.550 -bb-bd-bf 66.900 115.980 -bc-bb-bd 114.800 123.250 -bd-bf-bg 85.300 107.970 -bd-bf-cm 62.400 109.780 -bd-bf-cn 62.400 109.780 -bf-bg-bh 64.900 111.510 -bf-bg-ct 46.800 109.800 -bf-bg-cw 46.800 109.800 -bg-bf-cm 46.900 109.560 -bg-bf-cn 46.900 109.560 -bg-bh-bj 81.000 114.210 -bg-bh-da 46.700 110.560 -bg-bh-db 46.700 110.560 -bh-bg-ct 46.800 109.800 -bh-bg-cw 46.800 109.800 -bh-bj-bk 64.500 109.660 -bh-bj-bo 64.500 109.660 -bh-bj-dn 46.200 110.110 -bj-bh-da 60.100 108.010 -bj-bh-db 60.100 108.010 -bj-bk-bl 81.000 114.210 -bj-bk-dc 60.100 108.010 -bj-bk-dd 60.100 108.010 -bj-bo-bn 81.000 114.210 -bj-bo-di 60.100 108.010 -bj-bo-dj 60.100 108.010 -bk-bj-bo 64.500 109.660 -bk-bj-dn 46.200 110.110 -bk-bl-bm 85.300 107.970 -bk-bl-de 46.900 109.560 -bk-bl-df 46.900 109.560 -bl-bk-dc 46.700 110.560 -bl-bk-dd 46.700 110.560 -bl-bm-bn 66.300 112.480 -bm-bl-de 62.400 109.780 -bm-bl-df 62.400 109.780 -bm-bn-bo 85.300 107.970 -bm-bn-dg 62.400 109.780 -bm-bn-dh 62.400 109.780 -bn-bo-di 46.700 110.560 -bn-bo-dj 46.700 110.560 -bo-bj-dn 46.200 110.110 -bo-bn-dg 46.900 109.560 -bo-bn-dh 46.900 109.560 -bq-bt-bu 67.200 121.350 -bq-bt-dl 47.400 116.640 -bs-bq-bt 86.700 123.930 -bt-bu-dm 49.000 121.760 -bu-bt-dl 49.000 121.760 -by-ap-bz 38.800 108.460 -cm-bf-cn 38.800 108.460 -ct-bg-cw 39.000 107.580 -da-bh-db 38.800 109.750 -dc-bk-dd 38.800 109.750 -de-bl-df 38.800 108.460 -dg-bn-dh 38.800 108.460 -di-bo-dj 38.800 109.750 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-dl 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bp-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bp-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bp-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bp-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bd-bf 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-bg 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-bg 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bd-bf 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bc-bb-bd-bf 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bb-az-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bo 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bo-bn 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bo-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bo-bn-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bo-bn-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bo-bn 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bo 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dh 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-df 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bj-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bj-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bj-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bj-bk-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bj-bk-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aq-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aq-av-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ay-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ay-az-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bt-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dl 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-av-aw-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-aw-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bf-bg-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bf-bg-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bg-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bg-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bg-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bg-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bh-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bh-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bk-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bk-bl-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bk-bl-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bk-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bk-bl-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bk-bl-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bn-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bn-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bn-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bn-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -di-bo-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dj-bo-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dl-bt-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-aj 1.100000 180.000 2.0 -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ah 1.100000 180.000 2.0 -ae-ai-ah-bw 1.100000 180.000 2.0 -ah-aj-ai-ak 1.100000 180.000 2.0 -ab-ai-aj-bx 1.100000 180.000 2.0 -ai-an-ak-bu 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ap-av-aq-bp 1.100000 180.000 2.0 -aq-aw-av-cb 1.100000 180.000 2.0 -av-ax-aw-ci 1.100000 180.000 2.0 -aw-ay-ax-cj 1.100000 180.000 2.0 -ax-az-ay-bp 1.100000 180.000 2.0 -az-bc-bb-bd 1.100000 180.000 2.0 -aq-ay-bp-dk 1.100000 180.000 2.0 -ao-bs-bq-bt 1.100000 180.000 2.0 -bq-bu-bt-dl 1.100000 180.000 2.0 -ak-bt-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.70288 0.08320 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.70288 0.08320 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.78522 0.16360 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.83522 0.11740 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.45280 2.54530 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.05932 0.02080 -db 1.05932 0.02080 -dc 1.05932 0.02080 -dd 1.05932 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.05932 0.02080 -dj 1.05932 0.02080 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum.mol2 deleted file mode 100644 index bd39c54..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum.mol2 +++ /dev/null @@ -1,136 +0,0 @@ -@MOLECULE -LIG -62 65 -SMALL -USER_CHARGES -@ATOM - 1 F1 17.282 31.075 52.111 aa 1 LIG -0.156951 - 2 C1 17.566 29.958 52.818 ab 1 LIG 0.226342 - 3 C2 17.220 28.707 52.317 ad 1 LIG -0.273960 - 4 C3 17.505 27.561 53.057 ae 1 LIG 0.226342 - 5 F2 17.149 26.348 52.577 af 1 LIG -0.156951 - 6 C4 18.137 27.664 54.296 ah 1 LIG -0.266423 - 7 C5 18.480 28.920 54.829 ai 1 LIG 0.116493 - 8 C6 18.193 30.063 54.056 aj 1 LIG -0.266423 - 9 C7 19.091 29.087 56.175 ak 1 LIG 0.214594 - 10 N1 19.448 30.244 56.638 an 1 LIG -0.388598 - 11 N2 19.987 30.415 57.917 ao 1 LIG 0.043353 - 12 C8 20.352 31.799 58.281 ap 1 LIG 0.025837 - 13 C9 21.704 32.248 57.725 aq 1 LIG 0.094919 - 14 C10 22.836 32.259 58.546 av 1 LIG -0.198406 - 15 C11 24.061 32.695 58.044 aw 1 LIG -0.133274 - 16 C12 24.171 33.113 56.718 ax 1 LIG -0.210138 - 17 C13 23.046 33.101 55.877 ay 1 LIG 0.209866 - 18 N3 23.072 33.439 54.511 az 1 LIG -0.502463 - 19 C14 24.150 33.767 53.696 bb 1 LIG 0.849341 - 20 O1 25.323 33.927 54.032 bc 1 LIG -0.587110 - 21 O2 23.692 33.923 52.436 bd 1 LIG -0.499008 - 22 C15 24.555 34.324 51.371 bf 1 LIG 0.212132 - 23 C16 24.960 33.121 50.506 bg 1 LIG -0.073167 - 24 C17 23.770 32.474 49.777 bh 1 LIG 0.030054 - 25 N4 24.247 31.275 48.923 bj 1 LIG -0.125475 - 26 C18 24.983 31.734 47.641 bk 1 LIG 0.001368 - 27 C19 25.400 30.489 46.837 bl 1 LIG 0.203333 - 28 O3 24.273 29.666 46.550 bm 1 LIG -0.445854 - 29 C20 23.584 29.185 47.700 bn 1 LIG 0.203333 - 30 C21 23.060 30.355 48.556 bo 1 LIG 0.001368 - 31 C22 21.815 32.684 56.399 bp 1 LIG -0.270877 - 32 C23 20.212 29.404 58.827 bq 1 LIG 0.559249 - 33 O4 20.647 29.534 59.974 bs 1 LIG -0.610980 - 34 C24 19.846 28.104 58.291 bt 1 LIG -0.192772 - 35 C25 19.315 27.949 57.056 bu 1 LIG -0.097696 - 36 H1 16.723 28.625 51.364 bv 1 LIG 0.194072 - 37 H2 18.329 26.738 54.820 bw 1 LIG 0.184580 - 38 H3 18.437 31.051 54.413 bx 1 LIG 0.184580 - 39 H4 20.335 31.955 59.363 by 1 LIG 0.087203 - 40 H5 19.578 32.474 57.908 bz 1 LIG 0.087203 - 41 H6 22.768 31.928 59.573 cb 1 LIG 0.155283 - 42 H7 24.937 32.705 58.679 ci 1 LIG 0.156518 - 43 H8 25.141 33.433 56.373 cj 1 LIG 0.139572 - 44 H9 22.181 33.402 54.039 ck 1 LIG 0.310385 - 45 H10 25.447 34.831 51.743 cm 1 LIG 0.055564 - 46 H11 24.033 35.056 50.755 cn 1 LIG 0.055564 - 47 H12 25.448 32.378 51.133 ct 1 LIG 0.054259 - 48 H13 25.712 33.463 49.797 cw 1 LIG 0.054259 - 49 H14 23.244 33.159 49.110 da 1 LIG 0.094683 - 50 H15 23.063 32.071 50.503 db 1 LIG 0.094683 - 51 H16 25.848 32.326 47.931 dc 1 LIG 0.095127 - 52 H17 24.287 32.358 47.076 dd 1 LIG 0.095127 - 53 H18 26.148 29.918 47.388 de 1 LIG 0.061197 - 54 H19 25.865 30.783 45.896 df 1 LIG 0.061197 - 55 H20 24.247 28.539 48.281 dg 1 LIG 0.061197 - 56 H21 22.753 28.558 47.373 dh 1 LIG 0.061197 - 57 H22 22.600 30.014 49.482 di 1 LIG 0.095127 - 58 H23 22.347 30.968 48.001 dj 1 LIG 0.095127 - 59 H24 20.938 32.669 55.767 dk 1 LIG 0.217539 - 60 H25 20.000 27.241 58.919 dl 1 LIG 0.139627 - 61 H26 19.069 26.939 56.761 dm 1 LIG 0.121987 - 62 H27 24.897 30.738 49.478 dn 1 LIG 0.225744 -@BOND - 1 1 2 1 - 2 2 3 2 - 3 2 8 1 - 4 3 4 1 - 5 3 36 1 - 6 4 5 1 - 7 4 6 2 - 8 6 7 1 - 9 6 37 1 - 10 7 8 2 - 11 7 9 1 - 12 8 38 1 - 13 9 10 2 - 14 9 35 1 - 15 10 11 1 - 16 11 12 1 - 17 11 32 1 - 18 12 13 1 - 19 12 39 1 - 20 12 40 1 - 21 13 14 2 - 22 13 31 1 - 23 14 15 1 - 24 14 41 1 - 25 15 16 2 - 26 15 42 1 - 27 16 17 1 - 28 16 43 1 - 29 17 18 1 - 30 17 31 2 - 31 18 19 1 - 32 18 44 1 - 33 19 20 2 - 34 19 21 1 - 35 21 22 1 - 36 22 23 1 - 37 22 45 1 - 38 22 46 1 - 39 23 24 1 - 40 23 47 1 - 41 23 48 1 - 42 24 25 1 - 43 24 49 1 - 44 24 50 1 - 45 25 26 1 - 46 25 30 1 - 47 25 62 1 - 48 26 27 1 - 49 26 51 1 - 50 26 52 1 - 51 27 28 1 - 52 27 53 1 - 53 27 54 1 - 54 28 29 1 - 55 29 30 1 - 56 29 55 1 - 57 29 56 1 - 58 30 57 1 - 59 30 58 1 - 60 31 59 1 - 61 32 33 2 - 62 32 34 1 - 63 34 35 2 - 64 34 60 1 - 65 35 61 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum.stxff b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum_gaff.frcmod b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum_gaff.frcmod deleted file mode 100644 index 168500f..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum_gaff.frcmod +++ /dev/null @@ -1,505 +0,0 @@ -Force Field parameters of SAUCUXJYCROSSC-UHFFFAOYSA-O from ffengine -MASS -aa 18.988 -ab 12.011 -ad 12.011 -ae 12.011 -af 18.988 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 14.007 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 15.999 -bd 15.999 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 12.011 -bu 12.011 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 353.600 1.349 -ab-ad 378.600 1.398 -ab-aj 378.600 1.398 -ad-ae 378.600 1.398 -ad-bv 395.700 1.086 -ae-af 353.600 1.349 -ae-ah 378.600 1.398 -ah-ai 378.600 1.398 -ah-bw 395.700 1.086 -ai-aj 378.600 1.398 -ai-ak 308.200 1.456 -aj-bx 395.700 1.086 -ak-an 450.700 1.317 -ak-bu 340.200 1.428 -an-ao 295.900 1.360 -ao-ap 263.800 1.462 -ao-bq 356.200 1.379 -ap-aq 250.300 1.516 -ap-by 375.900 1.097 -ap-bz 375.900 1.097 -aq-av 378.600 1.398 -aq-bp 378.600 1.398 -av-aw 378.600 1.398 -av-cb 395.700 1.086 -aw-ax 378.600 1.398 -aw-ci 395.700 1.086 -ax-ay 378.600 1.398 -ax-cj 395.700 1.086 -ay-az 315.200 1.412 -ay-bp 378.600 1.398 -az-bb 356.200 1.379 -az-ck 527.300 1.013 -bb-bc 652.600 1.218 -bb-bd 372.900 1.358 -bd-bf 284.800 1.432 -bf-bg 232.500 1.538 -bf-cm 375.900 1.097 -bf-cn 375.900 1.097 -bg-bh 232.500 1.538 -bg-ct 375.900 1.097 -bg-cw 375.900 1.097 -bh-bj 222.600 1.511 -bh-da 386.500 1.091 -bh-db 386.500 1.091 -bj-bk 222.600 1.511 -bj-bo 222.600 1.511 -bj-dn 482.900 1.030 -bk-bl 232.500 1.538 -bk-dc 386.500 1.091 -bk-dd 386.500 1.091 -bl-bm 284.800 1.432 -bl-de 375.900 1.097 -bl-df 375.900 1.097 -bm-bn 284.800 1.432 -bn-bo 232.500 1.538 -bn-dg 375.900 1.097 -bn-dh 375.900 1.097 -bo-di 386.500 1.091 -bo-dj 386.500 1.091 -bp-dk 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 295.400 1.468 -bt-bu 416.100 1.373 -bt-dl 400.100 1.084 -bu-dm 400.100 1.084 - -ANGLE -aa-ab-ad 89.300 118.960 -aa-ab-aj 89.300 118.960 -ab-ad-ae 68.800 120.020 -ab-ad-bv 48.700 119.880 -ab-aj-ai 68.800 120.020 -ab-aj-bx 48.700 119.880 -ad-ab-aj 68.800 120.020 -ad-ae-af 89.300 118.960 -ad-ae-ah 68.800 120.020 -ae-ad-bv 48.700 119.880 -ae-ah-ai 68.800 120.020 -ae-ah-bw 48.700 119.880 -af-ae-ah 89.300 118.960 -ah-ai-aj 68.800 120.020 -ah-ai-ak 67.100 120.790 -ai-ah-bw 48.700 119.880 -ai-aj-bx 48.700 119.880 -ai-ak-an 85.300 123.240 -ai-ak-bu 69.300 111.040 -aj-ai-ak 67.100 120.790 -ak-an-ao 88.100 117.190 -ak-bu-bt 70.300 114.190 -ak-bu-dm 47.600 121.070 -an-ak-bu 90.300 112.560 -an-ao-ap 84.100 115.280 -an-ao-bq 83.500 124.860 -ao-ap-aq 83.500 112.380 -ao-ap-by 61.500 108.880 -ao-ap-bz 61.500 108.880 -ao-bq-bs 113.800 123.050 -ao-bq-bt 87.100 112.700 -ap-ao-bq 65.300 120.690 -ap-aq-av 65.600 120.770 -ap-aq-bp 65.600 120.770 -aq-ap-by 47.500 109.560 -aq-ap-bz 47.500 109.560 -aq-av-aw 68.800 120.020 -aq-av-cb 48.700 119.880 -aq-bp-ay 68.800 120.020 -aq-bp-dk 48.700 119.880 -av-aq-bp 68.800 120.020 -av-aw-ax 68.800 120.020 -av-aw-ci 48.700 119.880 -aw-av-cb 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-cj 48.700 119.880 -ax-aw-ci 48.700 119.880 -ax-ay-az 85.600 120.190 -ax-ay-bp 68.800 120.020 -ay-ax-cj 48.700 119.880 -ay-az-bb 65.700 123.710 -ay-az-ck 48.000 116.000 -ay-bp-dk 48.700 119.880 -az-ay-bp 85.600 120.190 -az-bb-bc 113.800 123.050 -az-bb-bd 115.500 109.220 -bb-az-ck 48.700 117.550 -bb-bd-bf 66.900 115.980 -bc-bb-bd 114.800 123.250 -bd-bf-bg 85.300 107.970 -bd-bf-cm 62.400 109.780 -bd-bf-cn 62.400 109.780 -bf-bg-bh 64.900 111.510 -bf-bg-ct 46.800 109.800 -bf-bg-cw 46.800 109.800 -bg-bf-cm 46.900 109.560 -bg-bf-cn 46.900 109.560 -bg-bh-bj 81.000 114.210 -bg-bh-da 46.700 110.560 -bg-bh-db 46.700 110.560 -bh-bg-ct 46.800 109.800 -bh-bg-cw 46.800 109.800 -bh-bj-bk 64.500 109.660 -bh-bj-bo 64.500 109.660 -bh-bj-dn 46.200 110.110 -bj-bh-da 60.100 108.010 -bj-bh-db 60.100 108.010 -bj-bk-bl 81.000 114.210 -bj-bk-dc 60.100 108.010 -bj-bk-dd 60.100 108.010 -bj-bo-bn 81.000 114.210 -bj-bo-di 60.100 108.010 -bj-bo-dj 60.100 108.010 -bk-bj-bo 64.500 109.660 -bk-bj-dn 46.200 110.110 -bk-bl-bm 85.300 107.970 -bk-bl-de 46.900 109.560 -bk-bl-df 46.900 109.560 -bl-bk-dc 46.700 110.560 -bl-bk-dd 46.700 110.560 -bl-bm-bn 66.300 112.480 -bm-bl-de 62.400 109.780 -bm-bl-df 62.400 109.780 -bm-bn-bo 85.300 107.970 -bm-bn-dg 62.400 109.780 -bm-bn-dh 62.400 109.780 -bn-bo-di 46.700 110.560 -bn-bo-dj 46.700 110.560 -bo-bj-dn 46.200 110.110 -bo-bn-dg 46.900 109.560 -bo-bn-dh 46.900 109.560 -bq-bt-bu 67.200 121.350 -bq-bt-dl 47.400 116.640 -bs-bq-bt 86.700 123.930 -bt-bu-dm 49.000 121.760 -bu-bt-dl 49.000 121.760 -by-ap-bz 38.800 108.460 -cm-bf-cn 38.800 108.460 -ct-bg-cw 39.000 107.580 -da-bh-db 38.800 109.750 -dc-bk-dd 38.800 109.750 -de-bl-df 38.800 108.460 -dg-bn-dh 38.800 108.460 -di-bo-dj 38.800 109.750 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ah-ai-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ak-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-an 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ak-bu 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ai-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bq 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bu-bt-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bq-bt-dl 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bs 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bq-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bp-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bp-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bp-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bp-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bp-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bd-bf 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-bg 1 -0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-bg 1 0.383000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bb-bd-bf-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bd-bf 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bc-bb-bd-bf 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bb-az-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bo 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bo-bn 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bo-bn-bm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bo-bn-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bo-bn-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bo-bn 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bo 1 0.156000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dh 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-df 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bj-dn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bj-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bj-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bj-bk-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bj-bk-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-aq-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aq-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aq-av-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ay-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ay-az-ck 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ao-ap-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bt-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-bu 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dl 1 2.875000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-av-aw-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-aw-ax-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bf-bg-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cm-bf-bg-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-cw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bg-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ct-bg-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bg-bh-da 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cw-bg-bh-db 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bh-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bh-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bk-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bk-bl-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dc-bk-bl-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bk-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bk-bl-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dd-bk-bl-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bn-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dg-bn-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bn-bo-di 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -dh-bn-bo-dj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -di-bo-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dj-bo-bj-dn 1 0.109000 0.000 3.0 SCEE=1.2 SCNB=2.0 -dl-bt-bu-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-aj 1.100000 180.000 2.0 -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ah 1.100000 180.000 2.0 -ae-ai-ah-bw 1.100000 180.000 2.0 -ah-aj-ai-ak 1.100000 180.000 2.0 -ab-ai-aj-bx 1.100000 180.000 2.0 -ai-an-ak-bu 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ap-av-aq-bp 1.100000 180.000 2.0 -aq-aw-av-cb 1.100000 180.000 2.0 -av-ax-aw-ci 1.100000 180.000 2.0 -aw-ay-ax-cj 1.100000 180.000 2.0 -ax-az-ay-bp 1.100000 180.000 2.0 -az-bc-bb-bd 1.100000 180.000 2.0 -aq-ay-bp-dk 1.100000 180.000 2.0 -ao-bs-bq-bt 1.100000 180.000 2.0 -bq-bu-bt-dl 1.100000 180.000 2.0 -ak-bt-bu-dm 1.100000 180.000 2.0 - -NONB -aa 1.70288 0.08320 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.70288 0.08320 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.78522 0.16360 -ap 1.90689 0.10780 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.83522 0.11740 -bb 1.86059 0.09880 -bc 1.71069 0.14630 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.90689 0.10780 -bh 1.90689 0.10780 -bj 1.45280 2.54530 -bk 1.90689 0.10780 -bl 1.90689 0.10780 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.45931 0.02080 -cw 1.45931 0.02080 -da 1.05932 0.02080 -db 1.05932 0.02080 -dc 1.05932 0.02080 -dd 1.05932 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 -di 1.05932 0.02080 -dj 1.05932 0.02080 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 0.62100 0.01000 - diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum_stxat.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum_stxat.mol2 deleted file mode 100644 index 3129090..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum_stxat.mol2 +++ /dev/null @@ -1,136 +0,0 @@ -@MOLECULE -LIG -62 65 -SMALL -USER_CHARGES -@ATOM - 1 F1 17.282 31.075 52.111 f 1 LIG -0.156951 - 2 C1 17.566 29.958 52.818 ca 1 LIG 0.226342 - 3 C2 17.220 28.707 52.317 ca 1 LIG -0.273960 - 4 C3 17.505 27.561 53.057 ca 1 LIG 0.226342 - 5 F2 17.149 26.348 52.577 f 1 LIG -0.156951 - 6 C4 18.137 27.664 54.296 ca 1 LIG -0.266423 - 7 C5 18.480 28.920 54.829 ca 1 LIG 0.116493 - 8 C6 18.193 30.063 54.056 ca 1 LIG -0.266423 - 9 C7 19.091 29.087 56.175 cc 1 LIG 0.214594 - 10 N1 19.448 30.244 56.638 nd 1 LIG -0.388598 - 11 N2 19.987 30.415 57.917 n 1 LIG 0.043353 - 12 C8 20.352 31.799 58.281 c3 1 LIG 0.025837 - 13 C9 21.704 32.248 57.725 ca 1 LIG 0.094919 - 14 C10 22.836 32.259 58.546 ca 1 LIG -0.198406 - 15 C11 24.061 32.695 58.044 ca 1 LIG -0.133274 - 16 C12 24.171 33.113 56.718 ca 1 LIG -0.210138 - 17 C13 23.046 33.101 55.877 ca 1 LIG 0.209866 - 18 N3 23.072 33.439 54.511 ns 1 LIG -0.502463 - 19 C14 24.150 33.767 53.696 c 1 LIG 0.849341 - 20 O1 25.323 33.927 54.032 o 1 LIG -0.587110 - 21 O2 23.692 33.923 52.436 os 1 LIG -0.499008 - 22 C15 24.555 34.324 51.371 c3 1 LIG 0.212132 - 23 C16 24.960 33.121 50.506 c3 1 LIG -0.073167 - 24 C17 23.770 32.474 49.777 c3 1 LIG 0.030054 - 25 N4 24.247 31.275 48.923 nx 1 LIG -0.125475 - 26 C18 24.983 31.734 47.641 c3 1 LIG 0.001368 - 27 C19 25.400 30.489 46.837 c3 1 LIG 0.203333 - 28 O3 24.273 29.666 46.550 os 1 LIG -0.445854 - 29 C20 23.584 29.185 47.700 c3 1 LIG 0.203333 - 30 C21 23.060 30.355 48.556 c3 1 LIG 0.001368 - 31 C22 21.815 32.684 56.399 ca 1 LIG -0.270877 - 32 C23 20.212 29.404 58.827 c 1 LIG 0.559249 - 33 O4 20.647 29.534 59.974 o 1 LIG -0.610980 - 34 C24 19.846 28.104 58.291 cd 1 LIG -0.192772 - 35 C25 19.315 27.949 57.056 cc 1 LIG -0.097696 - 36 H1 16.723 28.625 51.364 ha 1 LIG 0.194072 - 37 H2 18.329 26.738 54.820 ha 1 LIG 0.184580 - 38 H3 18.437 31.051 54.413 ha 1 LIG 0.184580 - 39 H4 20.335 31.955 59.363 h1 1 LIG 0.087203 - 40 H5 19.578 32.474 57.908 h1 1 LIG 0.087203 - 41 H6 22.768 31.928 59.573 ha 1 LIG 0.155283 - 42 H7 24.937 32.705 58.679 ha 1 LIG 0.156518 - 43 H8 25.141 33.433 56.373 ha 1 LIG 0.139572 - 44 H9 22.181 33.402 54.039 hn 1 LIG 0.310385 - 45 H10 25.447 34.831 51.743 h1 1 LIG 0.055564 - 46 H11 24.033 35.056 50.755 h1 1 LIG 0.055564 - 47 H12 25.448 32.378 51.133 hc 1 LIG 0.054259 - 48 H13 25.712 33.463 49.797 hc 1 LIG 0.054259 - 49 H14 23.244 33.159 49.110 hx 1 LIG 0.094683 - 50 H15 23.063 32.071 50.503 hx 1 LIG 0.094683 - 51 H16 25.848 32.326 47.931 hx 1 LIG 0.095127 - 52 H17 24.287 32.358 47.076 hx 1 LIG 0.095127 - 53 H18 26.148 29.918 47.388 h1 1 LIG 0.061197 - 54 H19 25.865 30.783 45.896 h1 1 LIG 0.061197 - 55 H20 24.247 28.539 48.281 h1 1 LIG 0.061197 - 56 H21 22.753 28.558 47.373 h1 1 LIG 0.061197 - 57 H22 22.600 30.014 49.482 hx 1 LIG 0.095127 - 58 H23 22.347 30.968 48.001 hx 1 LIG 0.095127 - 59 H24 20.938 32.669 55.767 ha 1 LIG 0.217539 - 60 H25 20.000 27.241 58.919 ha 1 LIG 0.139627 - 61 H26 19.069 26.939 56.761 ha 1 LIG 0.121987 - 62 H27 24.897 30.738 49.478 hn 1 LIG 0.225744 -@BOND - 1 1 2 1 - 2 2 3 2 - 3 2 8 1 - 4 3 4 1 - 5 3 36 1 - 6 4 5 1 - 7 4 6 2 - 8 6 7 1 - 9 6 37 1 - 10 7 8 2 - 11 7 9 1 - 12 8 38 1 - 13 9 10 2 - 14 9 35 1 - 15 10 11 1 - 16 11 12 1 - 17 11 32 1 - 18 12 13 1 - 19 12 39 1 - 20 12 40 1 - 21 13 14 2 - 22 13 31 1 - 23 14 15 1 - 24 14 41 1 - 25 15 16 2 - 26 15 42 1 - 27 16 17 1 - 28 16 43 1 - 29 17 18 1 - 30 17 31 2 - 31 18 19 1 - 32 18 44 1 - 33 19 20 2 - 34 19 21 1 - 35 21 22 1 - 36 22 23 1 - 37 22 45 1 - 38 22 46 1 - 39 23 24 1 - 40 23 47 1 - 41 23 48 1 - 42 24 25 1 - 43 24 49 1 - 44 24 50 1 - 45 25 26 1 - 46 25 30 1 - 47 25 62 1 - 48 26 27 1 - 49 26 51 1 - 50 26 52 1 - 51 27 28 1 - 52 27 53 1 - 53 27 54 1 - 54 28 29 1 - 55 29 30 1 - 56 29 55 1 - 57 29 56 1 - 58 30 57 1 - 59 30 58 1 - 60 31 59 1 - 61 32 33 2 - 62 32 34 1 - 63 34 35 2 - 64 34 60 1 - 65 35 61 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum_sybyl.mol2 b/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum_sybyl.mol2 deleted file mode 100644 index 1f1fddb..0000000 --- a/atm/cmet/002_ffengine/forcefield/CHEMBL3402765-11-charged-pKa-8.1/vacuum_sybyl.mol2 +++ /dev/null @@ -1,136 +0,0 @@ -@MOLECULE -LIG -62 65 -SMALL -USER_CHARGES -@ATOM - 1 F1 17.282 31.075 52.111 F.aa 1 LIG -0.156951 - 2 C1 17.566 29.958 52.818 C.ab 1 LIG 0.226342 - 3 C2 17.220 28.707 52.317 C.ad 1 LIG -0.273960 - 4 C3 17.505 27.561 53.057 C.ae 1 LIG 0.226342 - 5 F2 17.149 26.348 52.577 F.af 1 LIG -0.156951 - 6 C4 18.137 27.664 54.296 C.ah 1 LIG -0.266423 - 7 C5 18.480 28.920 54.829 C.ai 1 LIG 0.116493 - 8 C6 18.193 30.063 54.056 C.aj 1 LIG -0.266423 - 9 C7 19.091 29.087 56.175 C.ak 1 LIG 0.214594 - 10 N1 19.448 30.244 56.638 N.an 1 LIG -0.388598 - 11 N2 19.987 30.415 57.917 N.ao 1 LIG 0.043353 - 12 C8 20.352 31.799 58.281 C.ap 1 LIG 0.025837 - 13 C9 21.704 32.248 57.725 C.aq 1 LIG 0.094919 - 14 C10 22.836 32.259 58.546 C.av 1 LIG -0.198406 - 15 C11 24.061 32.695 58.044 C.aw 1 LIG -0.133274 - 16 C12 24.171 33.113 56.718 C.ax 1 LIG -0.210138 - 17 C13 23.046 33.101 55.877 C.ay 1 LIG 0.209866 - 18 N3 23.072 33.439 54.511 N.az 1 LIG -0.502463 - 19 C14 24.150 33.767 53.696 C.bb 1 LIG 0.849341 - 20 O1 25.323 33.927 54.032 O.bc 1 LIG -0.587110 - 21 O2 23.692 33.923 52.436 O.bd 1 LIG -0.499008 - 22 C15 24.555 34.324 51.371 C.bf 1 LIG 0.212132 - 23 C16 24.960 33.121 50.506 C.bg 1 LIG -0.073167 - 24 C17 23.770 32.474 49.777 C.bh 1 LIG 0.030054 - 25 N4 24.247 31.275 48.923 N.bj 1 LIG -0.125475 - 26 C18 24.983 31.734 47.641 C.bk 1 LIG 0.001368 - 27 C19 25.400 30.489 46.837 C.bl 1 LIG 0.203333 - 28 O3 24.273 29.666 46.550 O.bm 1 LIG -0.445854 - 29 C20 23.584 29.185 47.700 C.bn 1 LIG 0.203333 - 30 C21 23.060 30.355 48.556 C.bo 1 LIG 0.001368 - 31 C22 21.815 32.684 56.399 C.bp 1 LIG -0.270877 - 32 C23 20.212 29.404 58.827 C.bq 1 LIG 0.559249 - 33 O4 20.647 29.534 59.974 O.bs 1 LIG -0.610980 - 34 C24 19.846 28.104 58.291 C.bt 1 LIG -0.192772 - 35 C25 19.315 27.949 57.056 C.bu 1 LIG -0.097696 - 36 H1 16.723 28.625 51.364 H.bv 1 LIG 0.194072 - 37 H2 18.329 26.738 54.820 H.bw 1 LIG 0.184580 - 38 H3 18.437 31.051 54.413 H.bx 1 LIG 0.184580 - 39 H4 20.335 31.955 59.363 H.by 1 LIG 0.087203 - 40 H5 19.578 32.474 57.908 H.bz 1 LIG 0.087203 - 41 H6 22.768 31.928 59.573 H.cb 1 LIG 0.155283 - 42 H7 24.937 32.705 58.679 H.ci 1 LIG 0.156518 - 43 H8 25.141 33.433 56.373 H.cj 1 LIG 0.139572 - 44 H9 22.181 33.402 54.039 H.ck 1 LIG 0.310385 - 45 H10 25.447 34.831 51.743 H.cm 1 LIG 0.055564 - 46 H11 24.033 35.056 50.755 H.cn 1 LIG 0.055564 - 47 H12 25.448 32.378 51.133 H.ct 1 LIG 0.054259 - 48 H13 25.712 33.463 49.797 H.cw 1 LIG 0.054259 - 49 H14 23.244 33.159 49.110 H.da 1 LIG 0.094683 - 50 H15 23.063 32.071 50.503 H.db 1 LIG 0.094683 - 51 H16 25.848 32.326 47.931 H.dc 1 LIG 0.095127 - 52 H17 24.287 32.358 47.076 H.dd 1 LIG 0.095127 - 53 H18 26.148 29.918 47.388 H.de 1 LIG 0.061197 - 54 H19 25.865 30.783 45.896 H.df 1 LIG 0.061197 - 55 H20 24.247 28.539 48.281 H.dg 1 LIG 0.061197 - 56 H21 22.753 28.558 47.373 H.dh 1 LIG 0.061197 - 57 H22 22.600 30.014 49.482 H.di 1 LIG 0.095127 - 58 H23 22.347 30.968 48.001 H.dj 1 LIG 0.095127 - 59 H24 20.938 32.669 55.767 H.dk 1 LIG 0.217539 - 60 H25 20.000 27.241 58.919 H.dl 1 LIG 0.139627 - 61 H26 19.069 26.939 56.761 H.dm 1 LIG 0.121987 - 62 H27 24.897 30.738 49.478 H.dn 1 LIG 0.225744 -@BOND - 1 1 2 1 - 2 2 3 2 - 3 2 8 1 - 4 3 4 1 - 5 3 36 1 - 6 4 5 1 - 7 4 6 2 - 8 6 7 1 - 9 6 37 1 - 10 7 8 2 - 11 7 9 1 - 12 8 38 1 - 13 9 10 2 - 14 9 35 1 - 15 10 11 1 - 16 11 12 1 - 17 11 32 1 - 18 12 13 1 - 19 12 39 1 - 20 12 40 1 - 21 13 14 2 - 22 13 31 1 - 23 14 15 1 - 24 14 41 1 - 25 15 16 2 - 26 15 42 1 - 27 16 17 1 - 28 16 43 1 - 29 17 18 1 - 30 17 31 2 - 31 18 19 1 - 32 18 44 1 - 33 19 20 2 - 34 19 21 1 - 35 21 22 1 - 36 22 23 1 - 37 22 45 1 - 38 22 46 1 - 39 23 24 1 - 40 23 47 1 - 41 23 48 1 - 42 24 25 1 - 43 24 49 1 - 44 24 50 1 - 45 25 26 1 - 46 25 30 1 - 47 25 62 1 - 48 26 27 1 - 49 26 51 1 - 50 26 52 1 - 51 27 28 1 - 52 27 53 1 - 53 27 54 1 - 54 28 29 1 - 55 29 30 1 - 56 29 55 1 - 57 29 56 1 - 58 30 57 1 - 59 30 58 1 - 60 31 59 1 - 61 32 33 2 - 62 32 34 1 - 63 34 35 2 - 64 34 60 1 - 65 35 61 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402741-400/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402741-400/ligand.sdf deleted file mode 100644 index a00fdab..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402741-400/ligand.sdf +++ /dev/null @@ -1,157 +0,0 @@ -CHEMBL3402741_400 - RDKit 3D - - 71 73 0 0 1 0 0 0 0 0999 V2000 - 24.3934 31.0600 48.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5318 32.4351 47.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8474 33.1258 47.9679 N 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5614 33.7965 46.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9647 34.3057 47.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7058 34.0801 49.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9918 33.4384 50.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0659 34.3430 51.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1175 33.9028 52.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3859 33.9251 53.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4468 34.3252 54.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2712 33.4382 54.5535 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1060 33.1249 55.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1478 33.1259 56.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9046 32.7376 58.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6221 32.3505 58.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5763 32.3408 57.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1645 31.9343 58.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8549 30.5223 57.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5510 30.2568 56.4647 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2595 29.1097 55.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1563 27.8215 56.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1073 27.8033 58.3756 S 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2026 29.5875 58.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6464 29.8843 59.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9915 28.9833 54.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6332 29.8252 53.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4012 29.7031 52.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5163 28.7296 51.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2446 28.5625 50.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1055 29.1560 49.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8607 27.8802 52.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9971 26.9398 52.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4627 25.9229 52.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1083 28.0139 54.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8257 32.7275 56.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5731 30.4984 47.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1797 31.1335 49.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3026 30.4604 48.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5871 32.2964 46.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7064 33.1249 47.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6370 33.0231 45.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9021 34.5928 46.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5048 34.6092 46.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5529 33.5272 47.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9289 35.1715 47.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7289 34.3265 49.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1999 34.9802 48.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9440 33.2598 50.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4418 32.4741 50.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0877 34.3355 51.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8319 35.3723 51.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4685 33.2708 53.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1545 33.4074 56.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7114 32.7470 58.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4449 32.0462 59.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0051 32.1810 59.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4401 32.5650 57.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5363 26.9752 56.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1120 27.6206 57.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3227 30.5828 53.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9142 30.3790 51.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8121 28.8229 48.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1452 28.8590 49.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0323 30.2450 49.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8022 26.3401 53.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2616 25.3568 53.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8754 25.2286 52.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6031 27.3567 54.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0158 32.7074 55.5985 H 0 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a/atm/cmet/002_ffengine/ligands/CHEMBL3402742-23/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402742-23/ligand.sdf deleted file mode 100644 index 3135025..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402742-23/ligand.sdf +++ /dev/null @@ -1,129 +0,0 @@ -CHEMBL3402742_23 - OpenBabel10092011113D -Structure written by MMmdl. - 57 59 0 0 1 0 0 0 0 0999 V2000 - 24.0986 34.7063 49.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6432 33.2826 48.7886 N 0 3 0 0 0 0 0 0 0 0 0 0 - 25.8543 33.3451 47.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0189 32.4927 50.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8157 32.1161 50.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1879 33.2288 51.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2114 33.9262 52.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4007 33.9085 53.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4467 34.3262 54.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2923 33.4328 54.5845 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1560 33.1247 55.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2128 33.1260 56.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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54.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2845 33.3698 54.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1453 33.1032 55.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2134 33.1207 56.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0130 32.7263 58.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7541 32.3009 58.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6774 32.2902 57.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2905 31.8639 58.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9601 30.4564 57.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4739 30.2001 56.5844 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1911 29.0032 56.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4025 27.9265 57.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8697 28.1685 58.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2016 29.5029 58.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6427 29.7018 59.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6876 28.7180 54.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8911 29.6524 53.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4516 29.3961 52.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6544 30.3132 51.5022 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8112 28.1968 52.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5967 27.2584 53.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9685 26.0957 52.8982 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0276 27.5199 54.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8774 32.7029 56.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7176 33.9666 50.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9984 33.4536 51.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4266 35.1259 51.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4934 33.1213 53.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2119 33.4073 56.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8450 32.7315 58.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6174 31.9774 59.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1987 32.0823 59.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5424 32.5108 57.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2125 26.8963 56.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0246 27.3442 59.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4020 30.5850 53.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4868 27.9916 51.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8297 26.7622 55.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0463 32.6822 55.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 28 1 0 - 1 29 1 0 - 1 30 1 0 - 2 3 1 0 - 3 4 2 0 - 3 5 1 0 - 5 6 1 0 - 5 31 1 0 - 6 7 2 0 - 6 27 1 0 - 7 8 1 0 - 7 32 1 0 - 8 9 2 0 - 8 33 1 0 - 9 10 1 0 - 9 34 1 0 - 10 11 1 0 - 10 27 2 0 - 11 12 1 0 - 11 35 1 0 - 11 36 1 0 - 12 13 1 0 - 12 17 1 0 - 13 14 2 0 - 14 15 1 0 - 14 19 1 0 - 15 16 2 0 - 15 37 1 0 - 16 17 1 0 - 16 38 1 0 - 17 18 2 0 - 19 20 2 0 - 19 26 1 0 - 20 21 1 0 - 20 39 1 0 - 21 22 1 0 - 21 23 2 0 - 23 24 1 0 - 23 40 1 0 - 24 25 1 0 - 24 26 2 0 - 26 41 1 0 - 27 42 1 0 -M END -> (1) -CHEMBL3402744_300 - -> (1) -300 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402745-200/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402745-200/ligand.sdf deleted file mode 100644 index 0a496d8..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402745-200/ligand.sdf +++ /dev/null @@ -1,104 +0,0 @@ -CHEMBL3402745_200 - OpenBabel10092011113D -Structure written by MMmdl. - 45 47 0 0 1 0 0 0 0 0999 V2000 - 25.0527 33.1189 50.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2375 33.9564 51.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2400 33.5921 52.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4282 33.8098 53.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4390 34.3263 54.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3098 33.3499 54.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1429 33.1003 55.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1938 33.1211 56.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9667 32.7324 58.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6972 32.3172 58.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6398 32.2993 57.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2464 31.8624 58.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9426 30.4543 57.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4473 30.2067 56.5407 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1631 29.0149 56.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4188 27.9275 57.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9112 28.1569 58.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2164 29.4915 58.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6462 29.6922 59.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5969 28.7490 54.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6632 29.7346 53.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1274 29.5090 52.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1820 30.4830 51.5669 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5325 28.2870 52.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4615 27.2957 53.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8723 26.1122 52.8989 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9871 27.5251 54.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8673 32.7053 56.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8043 33.3794 49.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0682 33.2847 49.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1529 32.0538 50.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2436 33.7973 52.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1414 35.0188 51.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5298 33.0978 53.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1966 33.4091 56.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7839 32.7419 58.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5404 31.9926 59.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1165 32.0758 59.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5061 32.5002 57.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2516 26.8958 56.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1112 27.3275 58.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1246 30.6921 53.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1261 28.1055 51.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8873 26.7273 55.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0500 32.6764 55.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 32 1 0 0 0 0 - 2 33 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 34 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 28 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 35 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 36 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 37 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 28 2 0 0 0 0 - 12 13 1 0 0 0 0 - 12 38 1 0 0 0 0 - 12 39 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 40 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 41 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 21 2 0 0 0 0 - 20 27 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 42 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 24 25 1 0 0 0 0 - 24 43 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 27 44 1 0 0 0 0 - 28 45 1 0 0 0 0 -M END -> -CHEMBL3402745_200 - -> -200 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402747-3400/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402747-3400/ligand.sdf deleted file mode 100644 index 2a0af1d..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402747-3400/ligand.sdf +++ /dev/null @@ -1,99 +0,0 @@ -CHEMBL3402747_3400 - RDKit 3D - - 42 45 0 0 1 0 0 0 0 0999 V2000 - 25.5431 34.0167 52.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4529 33.6951 52.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2283 33.4386 52.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5648 33.1682 53.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5069 33.3110 54.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6793 33.6555 54.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1484 32.9710 56.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1344 32.9719 57.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8296 32.5724 58.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5336 32.1634 58.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5356 32.1524 57.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1190 31.7033 58.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8547 30.2890 57.8266 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3939 30.0363 56.5265 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1443 28.8364 56.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3793 27.7544 57.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8517 27.9868 58.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1318 29.3242 58.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5581 29.5291 59.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6470 28.5427 54.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9989 29.3821 53.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5680 29.1037 52.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9207 29.9232 51.3580 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7745 27.9883 52.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4160 27.1433 53.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6527 26.0569 52.9396 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8499 27.4178 54.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8443 32.5788 56.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3046 34.9123 51.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6690 33.2106 51.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5130 34.1784 52.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1478 33.2695 56.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5978 32.5697 59.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3124 31.8481 59.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9234 31.9198 59.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3994 32.3301 57.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2155 26.7259 56.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0350 27.1557 58.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6206 30.2537 53.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4481 27.7728 51.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5620 26.7298 55.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0727 32.5628 55.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 29 1 0 - 1 30 1 0 - 1 31 1 0 - 2 3 2 0 - 2 6 1 0 - 3 4 1 0 - 4 5 1 0 - 5 6 2 0 - 5 7 1 0 - 7 8 2 0 - 7 28 1 0 - 8 9 1 0 - 8 32 1 0 - 9 10 2 0 - 9 33 1 0 - 10 11 1 0 - 10 34 1 0 - 11 12 1 0 - 11 28 2 0 - 12 13 1 0 - 12 35 1 0 - 12 36 1 0 - 13 14 1 0 - 13 18 1 0 - 14 15 2 0 - 15 16 1 0 - 15 20 1 0 - 16 17 2 0 - 16 37 1 0 - 17 18 1 0 - 17 38 1 0 - 18 19 2 0 - 20 21 2 0 - 20 27 1 0 - 21 22 1 0 - 21 39 1 0 - 22 23 1 0 - 22 24 2 0 - 24 25 1 0 - 24 40 1 0 - 25 26 1 0 - 25 27 2 0 - 27 41 1 0 - 28 42 1 0 -M END -> (1) -CHEMBL3402747_3400 - -> (1) -3400 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402748-5300/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402748-5300/ligand.sdf deleted file mode 100644 index c1fae3c..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402748-5300/ligand.sdf +++ /dev/null @@ -1,103 +0,0 @@ -CHEMBL3402748_5300 - OpenBabel10092011113D -Structure written by MMmdl. - 44 47 0 0 1 0 0 0 0 0999 V2000 - 24.3564 33.6113 52.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0183 33.4975 52.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3767 33.2602 53.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3432 33.2295 54.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5366 33.4320 54.1451 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0804 32.9514 56.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1299 32.9871 57.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9111 32.6334 58.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6434 32.2299 58.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5787 32.2132 57.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1881 31.7866 58.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8602 30.4029 57.9603 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3499 30.2301 56.6724 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0474 29.0660 56.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3238 27.9262 57.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8480 28.0844 58.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1660 29.3879 58.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6457 29.5266 59.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4259 28.8961 54.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2460 27.6349 54.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5752 27.5079 53.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3791 26.2837 52.5028 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0894 28.6363 52.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2733 29.8953 52.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7952 30.9967 52.3254 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9353 30.0226 54.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8002 32.5881 56.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2516 33.6272 51.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3852 33.1297 53.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1266 33.2707 56.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7309 32.6529 59.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4875 31.9256 59.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0883 31.9468 59.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4496 32.4622 57.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1182 26.9124 56.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0418 27.2166 58.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6020 26.7265 54.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5637 28.5315 51.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0368 31.0133 54.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9726 32.5554 55.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0887 33.8206 52.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1887 33.4612 51.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4001 34.6264 50.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6227 32.8861 50.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 41 1 0 0 0 0 - 2 28 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 29 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 6 7 2 0 0 0 0 - 6 27 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 30 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 31 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 32 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 27 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 33 1 0 0 0 0 - 11 34 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 17 1 0 0 0 0 - 13 14 2 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 35 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 36 1 0 0 0 0 - 17 18 2 0 0 0 0 - 19 20 2 0 0 0 0 - 19 26 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 37 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 2 0 0 0 0 - 23 24 1 0 0 0 0 - 23 38 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 26 2 0 0 0 0 - 26 39 1 0 0 0 0 - 27 40 1 0 0 0 0 - 28 42 1 0 0 0 0 - 28 43 1 0 0 0 0 - 28 44 1 0 0 0 0 -M END -> -CHEMBL3402748_5300 - -> -5300 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402749-500/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402749-500/ligand.sdf deleted file mode 100644 index 410734f..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402749-500/ligand.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402749_500 - RDKit 3D - - 43 46 0 0 1 0 0 0 0 0999 V2000 - 23.1880 32.9654 51.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7323 33.2938 52.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0073 32.9075 53.7669 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7531 33.3159 54.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8721 33.9267 54.4916 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8644 33.9263 53.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2892 32.9610 56.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2048 32.9742 57.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8221 32.5836 58.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5149 32.1657 58.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5818 32.1409 57.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1455 31.7068 58.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8732 30.2933 57.7046 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4074 30.0305 56.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1391 28.8313 56.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3681 27.7586 56.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8455 28.0025 58.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1419 29.3425 58.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5653 29.5511 59.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6372 28.5332 54.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8474 27.4018 54.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4031 27.1223 53.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6416 26.0297 52.8665 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7375 27.9725 52.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5167 29.1012 52.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8413 29.9267 51.2621 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9657 29.3808 53.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9709 32.5531 56.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9983 31.8957 51.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8766 33.2580 50.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2474 33.4816 51.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6629 34.3552 52.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2268 33.2791 57.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5411 32.6009 59.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2263 31.8517 59.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8857 31.9387 59.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4697 32.3355 57.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1925 26.7263 56.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0255 27.1780 58.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5634 26.7263 55.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3976 27.7504 51.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5782 30.2568 53.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2542 32.5276 55.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 29 1 0 - 1 30 1 0 - 1 31 1 0 - 2 3 1 0 - 2 6 2 0 - 3 4 1 0 - 4 5 2 0 - 4 7 1 0 - 5 6 1 0 - 6 32 1 0 - 7 8 2 0 - 7 28 1 0 - 8 9 1 0 - 8 33 1 0 - 9 10 2 0 - 9 34 1 0 - 10 11 1 0 - 10 35 1 0 - 11 12 1 0 - 11 28 2 0 - 12 13 1 0 - 12 36 1 0 - 12 37 1 0 - 13 14 1 0 - 13 18 1 0 - 14 15 2 0 - 15 16 1 0 - 15 20 1 0 - 16 17 2 0 - 16 38 1 0 - 17 18 1 0 - 17 39 1 0 - 18 19 2 0 - 20 21 2 0 - 20 27 1 0 - 21 22 1 0 - 21 40 1 0 - 22 23 1 0 - 22 24 2 0 - 24 25 1 0 - 24 41 1 0 - 25 26 1 0 - 25 27 2 0 - 27 42 1 0 - 28 43 1 0 -M END -> (1) -CHEMBL3402749_500 - -> (1) -500 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402750-400/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402750-400/ligand.sdf deleted file mode 100644 index a4451ae..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402750-400/ligand.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402750_400 - RDKit 3D - - 43 46 0 0 1 0 0 0 0 0999 V2000 - 23.7416 33.4339 50.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9419 33.5262 52.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0472 33.9262 52.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9413 33.8882 54.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7703 33.4371 54.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6918 33.0941 53.1909 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3991 33.1258 55.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3940 33.1223 56.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1066 32.7375 58.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8110 32.3634 58.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7948 32.3802 57.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3655 32.0248 58.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0019 30.6204 57.7683 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4474 30.3566 56.5137 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0638 29.1726 56.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2956 28.1043 57.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8470 28.3480 58.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2312 29.6832 58.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6849 29.9063 59.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4133 28.9105 54.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9351 29.9898 54.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2559 29.7777 52.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7949 30.8353 52.1707 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0400 28.4827 52.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5120 27.4001 53.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2881 26.1399 52.7214 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2026 27.6096 54.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0909 32.7664 56.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6844 32.3960 50.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5565 33.9022 50.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8173 33.9215 50.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9799 34.2599 52.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4112 33.3943 56.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8920 32.7270 58.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5972 32.0572 59.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2132 32.2909 59.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6776 32.6821 57.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0342 27.0804 56.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0092 27.5307 59.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0667 31.0101 54.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4995 28.3179 51.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5540 26.7358 54.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2972 32.7657 55.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 29 1 0 - 1 30 1 0 - 1 31 1 0 - 2 3 2 0 - 2 6 1 0 - 3 4 1 0 - 3 32 1 0 - 4 5 2 0 - 5 6 1 0 - 5 7 1 0 - 7 8 2 0 - 7 28 1 0 - 8 9 1 0 - 8 33 1 0 - 9 10 2 0 - 9 34 1 0 - 10 11 1 0 - 10 35 1 0 - 11 12 1 0 - 11 28 2 0 - 12 13 1 0 - 12 36 1 0 - 12 37 1 0 - 13 14 1 0 - 13 18 1 0 - 14 15 2 0 - 15 16 1 0 - 15 20 1 0 - 16 17 2 0 - 16 38 1 0 - 17 18 1 0 - 17 39 1 0 - 18 19 2 0 - 20 21 2 0 - 20 27 1 0 - 21 22 1 0 - 21 40 1 0 - 22 23 1 0 - 22 24 2 0 - 24 25 1 0 - 24 41 1 0 - 25 26 1 0 - 25 27 2 0 - 27 42 1 0 - 28 43 1 0 -M END -> (1) -CHEMBL3402750_400 - -> (1) -400 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402751-2100/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402751-2100/ligand.sdf deleted file mode 100644 index 2a55fd9..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402751-2100/ligand.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402751_2100 - OpenBabel10092011113D -Structure written by MMmdl. - 43 46 0 0 1 0 0 0 0 0999 V2000 - 25.4546 34.0626 51.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2458 33.5655 52.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0466 33.1217 52.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9546 32.7270 53.3515 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1994 33.1657 54.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3147 33.5726 53.9283 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0109 32.9868 55.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0904 33.1252 56.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9482 32.8025 58.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7220 32.3503 58.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6224 32.2538 57.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2645 31.7859 58.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9383 30.4029 57.9522 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4243 30.2333 56.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0833 29.0741 56.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3233 27.9339 57.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8505 28.0858 58.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1983 29.3876 58.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6466 29.5267 59.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4707 28.9052 54.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2408 27.6408 54.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5943 27.5179 53.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3595 26.2922 52.5332 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1807 28.6542 52.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4067 29.9163 52.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9990 31.0230 52.2407 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0491 30.0411 54.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7707 32.5908 56.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6022 35.1228 52.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3498 33.9567 50.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3609 33.5264 52.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7549 33.0415 51.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0615 33.4345 56.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8015 32.8789 58.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6301 32.0620 59.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2058 31.9337 59.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4974 32.4531 57.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0880 26.9238 56.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0252 27.2181 58.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5424 26.7267 54.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6799 28.5527 51.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1922 31.0351 54.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9150 32.4861 55.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 32 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 28 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 33 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 34 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 35 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 28 2 0 0 0 0 - 12 13 1 0 0 0 0 - 12 36 1 0 0 0 0 - 12 37 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 38 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 39 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 21 2 0 0 0 0 - 20 27 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 40 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 24 25 1 0 0 0 0 - 24 41 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 27 42 1 0 0 0 0 - 28 43 1 0 0 0 0 -M END -> -CHEMBL3402751_2100 - -> -2100 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402752-30000/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402752-30000/ligand.sdf deleted file mode 100644 index 7d6d4d4..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402752-30000/ligand.sdf +++ /dev/null @@ -1,101 +0,0 @@ -CHEMBL3402752_30000 - RDKit 3D - - 43 46 0 0 1 0 0 0 0 0999 V2000 - 25.8234 33.9368 52.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5773 33.5529 52.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5033 33.5215 54.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3141 33.1507 54.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3783 32.9204 53.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1081 33.1260 52.0358 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0782 32.9428 56.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1214 33.0156 57.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9060 32.6758 58.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6470 32.2458 58.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5865 32.1977 57.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1983 31.7432 58.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9103 30.3472 57.9267 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4457 30.1367 56.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1955 28.9527 56.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4462 27.8387 57.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9156 28.0338 58.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1990 29.3563 58.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6466 29.5307 59.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6782 28.7120 54.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8686 29.6755 53.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4018 29.4581 52.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5947 30.3979 51.5403 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7355 28.2754 52.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5376 27.3094 53.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8840 26.1648 52.8599 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0078 27.5260 54.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8052 32.5682 56.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6127 34.7585 51.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1895 33.1263 51.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6381 34.2399 52.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3476 32.6089 53.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1167 33.3023 56.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7283 32.7185 59.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4998 31.9283 59.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0766 31.9170 59.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4477 32.3927 57.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2890 26.8170 56.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1073 27.1837 58.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3903 30.5998 53.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3745 28.1070 51.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8281 26.7513 55.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9769 32.5013 55.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 29 1 0 - 1 30 1 0 - 1 31 1 0 - 2 3 2 0 - 2 6 1 0 - 3 4 1 0 - 4 5 2 0 - 4 7 1 0 - 5 6 1 0 - 5 32 1 0 - 7 8 2 0 - 7 28 1 0 - 8 9 1 0 - 8 33 1 0 - 9 10 2 0 - 9 34 1 0 - 10 11 1 0 - 10 35 1 0 - 11 12 1 0 - 11 28 2 0 - 12 13 1 0 - 12 36 1 0 - 12 37 1 0 - 13 14 1 0 - 13 18 1 0 - 14 15 2 0 - 15 16 1 0 - 15 20 1 0 - 16 17 2 0 - 16 38 1 0 - 17 18 1 0 - 17 39 1 0 - 18 19 2 0 - 20 21 2 0 - 20 27 1 0 - 21 22 1 0 - 21 40 1 0 - 22 23 1 0 - 22 24 2 0 - 24 25 1 0 - 24 41 1 0 - 25 26 1 0 - 25 27 2 0 - 27 42 1 0 - 28 43 1 0 -M END -> (1) -CHEMBL3402752_30000 - -> (1) -30000 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402753-200/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402753-200/ligand.sdf deleted file mode 100644 index 29c2ab1..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402753-200/ligand.sdf +++ /dev/null @@ -1,107 +0,0 @@ -CHEMBL3402753_200 - OpenBabel10092011113D -Structure written by MMmdl. - 46 49 0 0 1 0 0 0 0 0999 V2000 - 24.6440 33.7566 50.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1955 33.6079 51.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9269 33.1279 52.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5559 32.9819 53.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4682 33.3170 54.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7033 33.8055 54.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0501 33.9349 53.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1953 33.0558 56.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2278 33.1076 57.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0151 32.7150 58.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7600 32.2678 58.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7005 32.2521 57.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3107 31.8110 58.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9717 30.4315 57.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4379 30.2705 56.6488 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0713 29.1173 56.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3100 27.9722 57.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8477 28.1160 58.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2087 29.4111 58.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6466 29.5360 59.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4362 28.9570 54.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9522 30.0911 54.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2982 29.9692 52.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8364 31.0762 52.3231 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1097 28.7125 52.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5833 27.5775 53.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3892 26.3557 52.4989 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2471 27.6988 54.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9191 32.6673 56.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1758 32.8594 50.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3161 34.6083 50.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7921 33.9111 49.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2301 32.8651 51.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5777 32.5756 53.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0426 34.3121 52.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2268 33.4061 56.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8331 32.7337 59.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6120 31.9260 59.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2103 31.9631 59.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5697 32.4933 57.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0659 26.9644 56.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0179 27.2423 58.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0622 31.0791 54.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5959 28.6119 51.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5991 26.7871 54.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0819 32.6371 55.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 1 32 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 33 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 34 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 35 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 29 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 36 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 37 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 38 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 29 2 0 0 0 0 - 13 14 1 0 0 0 0 - 13 39 1 0 0 0 0 - 13 40 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 21 1 0 0 0 0 - 17 18 2 0 0 0 0 - 17 41 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 42 1 0 0 0 0 - 19 20 2 0 0 0 0 - 21 22 2 0 0 0 0 - 21 28 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 43 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 25 2 0 0 0 0 - 25 26 1 0 0 0 0 - 25 44 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 2 0 0 0 0 - 28 45 1 0 0 0 0 - 29 46 1 0 0 0 0 -M END -> -CHEMBL3402753_200 - -> -200 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402754-40/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402754-40/ligand.sdf deleted file mode 100644 index ebeb276..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402754-40/ligand.sdf +++ /dev/null @@ -1,105 +0,0 @@ -CHEMBL3402754_40 - OpenBabel10092011113D -Structure written by MMmdl. - 45 48 0 0 1 0 0 0 0 0999 V2000 - 24.6590 34.1762 50.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2746 33.9253 52.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1740 34.1478 53.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8532 33.9262 54.3784 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5930 33.4702 54.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6476 33.2371 53.6867 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0058 33.4672 52.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2543 33.1190 56.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2471 33.1094 57.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9733 32.6953 58.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6941 32.2720 58.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6732 32.2882 57.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2574 31.8714 58.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9320 30.4722 57.8106 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3972 30.2588 56.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0692 29.0834 56.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3270 27.9712 57.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8506 28.1673 58.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1920 29.4850 58.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6445 29.6519 59.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4743 28.8707 54.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0358 27.6132 54.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4494 27.4603 53.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0192 26.2455 52.6483 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2973 28.5621 52.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7324 29.8153 52.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5797 30.8932 51.8228 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3167 29.9673 53.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9564 32.7247 56.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1190 33.5086 49.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7260 34.0116 50.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4303 35.2047 50.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1753 34.5025 52.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2484 33.2806 51.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2609 33.4009 56.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7626 32.6937 59.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4923 31.9266 59.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0950 32.0730 59.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5442 32.5305 57.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1172 26.9479 56.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0395 27.3195 58.8782 H 0 0 0 0 0 0 0 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0 - 26 28 2 0 0 0 0 - 28 44 1 0 0 0 0 - 29 45 1 0 0 0 0 -M END -> -CHEMBL3402754_40 - -> -40 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402755-4200/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402755-4200/ligand.sdf deleted file mode 100644 index f08aebc..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402755-4200/ligand.sdf +++ /dev/null @@ -1,105 +0,0 @@ -CHEMBL3402755_4200 - RDKit 3D - - 45 48 0 0 1 0 0 0 0 0999 V2000 - 24.9268 34.0387 50.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3292 33.7968 52.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0499 33.2693 52.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6036 33.0410 53.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4538 33.3556 54.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6754 33.9192 54.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1181 34.1276 53.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1239 33.0265 56.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1214 33.0302 57.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8473 32.6424 58.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5704 32.2174 58.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5526 32.2075 57.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1497 31.7465 58.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8854 30.3397 57.8543 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4128 30.1090 56.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1571 28.9176 56.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4059 27.8195 57.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8870 28.0345 58.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1852 29.3636 58.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6460 29.5449 59.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6463 28.6600 54.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9441 27.4851 54.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4733 27.2606 53.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7942 26.1288 52.8531 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7086 28.2024 52.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4025 29.3727 52.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6243 30.2907 51.4676 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8686 29.6005 53.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8292 32.6350 56.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0400 35.1100 50.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2962 33.6273 50.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9117 33.5709 50.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4207 33.0324 51.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6343 32.5922 53.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1348 33.3176 56.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6327 32.6583 59.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3648 31.8897 59.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9758 31.9310 59.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4176 32.3850 57.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2305 26.7935 56.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0775 27.1977 58.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7396 26.7272 55.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3583 28.0202 51.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4080 30.5144 53.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0233 32.6247 55.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 30 1 0 - 1 31 1 0 - 1 32 1 0 - 2 3 2 0 - 2 7 1 0 - 3 4 1 0 - 3 33 1 0 - 4 5 2 0 - 4 34 1 0 - 5 6 1 0 - 5 8 1 0 - 6 7 2 0 - 8 9 2 0 - 8 29 1 0 - 9 10 1 0 - 9 35 1 0 - 10 11 2 0 - 10 36 1 0 - 11 12 1 0 - 11 37 1 0 - 12 13 1 0 - 12 29 2 0 - 13 14 1 0 - 13 38 1 0 - 13 39 1 0 - 14 15 1 0 - 14 19 1 0 - 15 16 2 0 - 16 17 1 0 - 16 21 1 0 - 17 18 2 0 - 17 40 1 0 - 18 19 1 0 - 18 41 1 0 - 19 20 2 0 - 21 22 2 0 - 21 28 1 0 - 22 23 1 0 - 22 42 1 0 - 23 24 1 0 - 23 25 2 0 - 25 26 1 0 - 25 43 1 0 - 26 27 1 0 - 26 28 2 0 - 28 44 1 0 - 29 45 1 0 -M END -> (1) -CHEMBL3402755_4200 - -> (1) -4200 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402756-2.7/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402756-2.7/ligand.sdf deleted file mode 100644 index 7e9da37..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402756-2.7/ligand.sdf +++ /dev/null @@ -1,138 +0,0 @@ -CHEMBL3402756_2.7 - OpenBabel10092011113D -Structure written by MMmdl. - 61 64 0 0 1 0 0 0 0 0999 V2000 - 22.9982 29.9362 47.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3278 30.6778 48.1609 N 0 3 0 0 0 0 0 0 0 0 0 0 - 25.2664 30.5513 46.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0978 32.1445 48.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3345 32.6707 49.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1667 34.0667 49.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9434 34.1323 50.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8842 33.7706 52.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9032 33.9262 52.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7082 33.6761 54.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4676 33.2411 54.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4407 33.0212 53.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6702 33.2865 52.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2133 32.9433 56.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2471 32.9703 57.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0213 32.6080 58.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7536 32.2027 58.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6963 32.1902 57.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2957 31.7807 58.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9551 30.3978 57.9357 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4349 30.2277 56.6502 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0827 29.0695 56.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3170 27.9301 57.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8474 28.0856 58.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1991 29.3867 58.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6471 29.5265 59.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4608 28.9036 54.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0110 30.0386 54.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3558 29.9185 52.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9185 31.0287 52.2852 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1385 28.6589 52.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5843 27.5222 53.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3561 26.2982 52.5187 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2471 27.6433 54.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9285 32.5770 56.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4084 29.9823 48.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2350 28.9005 47.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4853 30.4335 47.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2201 31.0264 47.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7849 31.0399 46.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4169 29.4867 46.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8475 32.7233 47.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2308 32.1204 49.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5937 31.9729 50.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1821 32.7267 48.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0431 34.3269 50.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1075 34.8007 49.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8727 34.3172 52.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8471 33.1264 51.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2516 33.2553 56.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8402 32.6301 59.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5933 31.8934 59.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1839 31.9493 59.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5726 32.4652 57.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0791 26.9217 56.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0182 27.2186 58.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1470 31.0302 54.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6177 28.5582 51.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5720 26.7303 54.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0976 32.5492 55.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7827 30.2113 48.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 36 1 0 0 0 0 - 1 37 1 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0 0 0 - 32 33 1 0 0 0 0 - 32 34 2 0 0 0 0 - 34 59 1 0 0 0 0 - 35 60 1 0 0 0 0 -M CHG 1 2 1 -M END -> -CHEMBL3402756_2.7 - -> -2.7 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402757-6.5/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402757-6.5/ligand.sdf deleted file mode 100644 index ec40be8..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402757-6.5/ligand.sdf +++ /dev/null @@ -1,138 +0,0 @@ -CHEMBL3402757_6.5 - RDKit 3D - - 61 64 0 0 1 0 0 0 0 0999 V2000 - 25.3721 31.2219 46.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2292 31.6762 47.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1603 30.8253 48.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1810 33.2089 47.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4044 33.8076 48.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4494 33.6181 50.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1499 33.8272 50.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9715 33.6722 51.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9553 33.9009 52.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7187 33.7452 54.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4638 33.3512 54.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4436 33.1319 53.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7129 33.2993 52.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2073 33.0414 56.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2462 33.0690 57.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0331 32.6782 58.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7722 32.2476 58.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7116 32.2359 57.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3201 31.8105 58.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9672 30.4340 57.9355 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4198 30.2849 56.6582 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0471 29.1359 56.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2945 27.9828 57.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8472 28.1166 58.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2070 29.4083 58.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6472 29.5276 59.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3925 28.9878 54.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2472 27.7417 54.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5890 27.6339 53.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0562 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33.0663 45.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9002 34.6318 46.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5062 34.6317 46.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5571 33.5279 47.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9415 35.1731 47.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7217 34.3261 49.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1693 34.9484 48.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9675 33.2044 50.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4667 32.3939 50.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1498 34.2162 51.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8575 35.2572 51.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5395 33.1075 53.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1537 33.4086 56.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6629 32.7886 58.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3957 32.0656 59.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9788 32.1176 59.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4347 32.5167 57.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2473 27.2434 56.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8772 27.1004 56.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0354 31.1729 54.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9904 31.0770 52.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5495 26.8304 52.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5791 26.8796 54.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0378 32.6610 55.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4658 32.3740 48.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 34 1 0 0 0 0 - 1 35 1 0 0 0 0 - 1 36 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 37 1 0 0 0 0 - 2 38 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 63 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 39 1 0 0 0 0 - 4 40 1 0 0 0 0 - 5 41 1 0 0 0 0 - 5 42 1 0 0 0 0 - 5 43 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 44 1 0 0 0 0 - 6 45 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 46 1 0 0 0 0 - 7 47 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 48 1 0 0 0 0 - 8 49 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 50 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 33 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 51 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 52 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 53 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 33 2 0 0 0 0 - 18 19 1 0 0 0 0 - 18 54 1 0 0 0 0 - 18 55 1 0 0 0 0 - 19 20 1 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 2 0 0 0 0 - 21 22 1 0 0 0 0 - 21 26 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 56 1 0 0 0 0 - 22 57 1 0 0 0 0 - 23 24 1 0 0 0 0 - 24 25 2 0 0 0 0 - 26 27 2 0 0 0 0 - 26 32 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 58 1 0 0 0 0 - 28 29 2 0 0 0 0 - 28 59 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 31 1 0 0 0 0 - 31 32 2 0 0 0 0 - 31 60 1 0 0 0 0 - 32 61 1 0 0 0 0 - 33 62 1 0 0 0 0 -M CHG 1 3 1 -M END -> -CHEMBL3402763_90 - -> -90 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402764-90/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402764-90/ligand.sdf deleted file mode 100644 index 70b9e80..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402764-90/ligand.sdf +++ /dev/null @@ -1,129 +0,0 @@ -CHEMBL3402764_90 - OpenBabel10092011113D -Structure written by MMmdl. - 57 59 0 0 1 0 0 0 0 0999 V2000 - 24.4983 32.6426 47.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8477 33.1265 47.9776 N 0 3 0 0 0 0 0 0 0 0 0 0 - 26.7282 33.7516 46.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7070 34.0817 49.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9669 33.4120 50.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0476 34.2680 51.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1442 33.7553 52.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4004 33.8646 53.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4439 34.3239 54.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2956 33.3782 54.5987 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1427 33.0843 55.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1938 33.1130 56.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9701 32.7046 58.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7094 32.2562 58.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6523 32.2304 57.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2620 31.7774 58.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9517 30.3721 57.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4515 30.1430 56.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1719 28.9566 56.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4049 27.8574 57.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8897 28.0688 58.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2101 29.3962 58.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6471 29.5714 59.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6411 28.7040 54.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9457 27.5247 54.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4541 27.3084 53.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6594 28.2659 52.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1816 28.0564 50.8899 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3519 29.4381 52.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8414 29.6559 53.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8740 32.6562 56.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9868 32.0683 48.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7173 32.0099 46.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9268 33.5257 47.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6879 34.0173 47.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2116 34.6326 46.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8650 32.9982 46.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7316 34.3260 49.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2033 34.9796 48.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9164 33.2654 50.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3859 32.4241 50.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0764 34.2786 51.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7726 35.2996 51.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4979 33.1553 54.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1884 33.4288 56.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7862 32.7203 58.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5539 31.9248 59.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1375 31.9754 59.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5167 32.4201 57.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2194 26.8341 56.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0661 27.2285 58.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7647 26.7541 55.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9208 26.3981 52.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5097 30.1723 51.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3813 30.5702 53.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0578 32.6204 55.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3475 32.3089 48.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 32 1 0 0 0 0 - 1 33 1 0 0 0 0 - 1 34 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 57 1 0 0 0 0 - 3 35 1 0 0 0 0 - 3 36 1 0 0 0 0 - 3 37 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 38 1 0 0 0 0 - 4 39 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 40 1 0 0 0 0 - 5 41 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 42 1 0 0 0 0 - 6 43 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 44 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 31 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 45 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 46 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 47 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 31 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 48 1 0 0 0 0 - 16 49 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 1 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 2 0 0 0 0 - 20 50 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 51 1 0 0 0 0 - 22 23 2 0 0 0 0 - 24 25 2 0 0 0 0 - 24 30 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 52 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 53 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 29 30 2 0 0 0 0 - 29 54 1 0 0 0 0 - 30 55 1 0 0 0 0 - 31 56 1 0 0 0 0 -M CHG 1 2 1 -M END -> -CHEMBL3402764_90 - -> -90 - -$$$$ diff --git a/atm/cmet/002_ffengine/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf b/atm/cmet/002_ffengine/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf deleted file mode 100644 index 5962608..0000000 --- a/atm/cmet/002_ffengine/ligands/CHEMBL3402765-11-charged-pKa-8.1/ligand.sdf +++ /dev/null @@ -1,140 +0,0 @@ -CHEMBL3402765_11-charged-pKa-8.1 - RDKit 3D - - 62 65 0 0 1 0 0 0 0 0999 V2000 - 17.2816 31.0754 52.1112 F 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5663 29.9576 52.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2204 28.7069 52.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5045 27.5609 53.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1492 26.3482 52.5773 F 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1372 27.6641 54.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4805 28.9202 54.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1932 30.0628 54.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0915 29.0865 56.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4480 30.2440 56.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9872 30.4154 57.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3516 31.7988 58.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7041 32.2478 57.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8361 32.2592 58.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0614 32.6950 58.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1708 33.1134 56.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0463 33.1012 55.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0717 33.4390 54.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1496 33.7673 53.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3229 33.9268 54.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6922 33.9229 52.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5555 34.3241 51.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9605 33.1210 50.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7698 32.4740 49.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2474 31.2754 48.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9826 31.7341 47.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3999 30.4887 46.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2725 29.6655 46.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5838 29.1848 47.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0596 30.3553 48.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8149 32.6843 56.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2116 29.4040 58.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6467 29.5340 59.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8462 28.1043 58.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3150 27.9488 57.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7228 28.6247 51.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3289 26.7384 54.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4373 31.0512 54.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3352 31.9552 59.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5785 32.4740 57.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7680 31.9276 59.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9369 32.7045 58.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1406 33.4331 56.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1815 33.4019 54.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4474 34.8305 51.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0329 35.0555 50.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4479 32.3780 51.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7125 33.4630 49.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2443 33.1592 49.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0627 32.0705 50.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8476 32.3258 47.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2873 32.3578 47.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1483 29.9176 47.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8649 30.7828 45.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2465 28.5388 48.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7528 28.5585 47.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5999 30.0141 49.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3468 30.9683 48.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9378 32.6688 55.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0003 27.2406 58.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0693 26.9394 56.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8973 30.7375 49.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 2 0 - 2 8 1 0 - 3 4 1 0 - 3 36 1 0 - 4 5 1 0 - 4 6 2 0 - 6 7 1 0 - 6 37 1 0 - 7 8 2 0 - 7 9 1 0 - 8 38 1 0 - 9 10 2 0 - 9 35 1 0 - 10 11 1 0 - 11 12 1 0 - 11 32 1 0 - 12 13 1 0 - 12 39 1 0 - 12 40 1 0 - 13 14 2 0 - 13 31 1 0 - 14 15 1 0 - 14 41 1 0 - 15 16 2 0 - 15 42 1 0 - 16 17 1 0 - 16 43 1 0 - 17 18 1 0 - 17 31 2 0 - 18 19 1 0 - 18 44 1 0 - 19 20 2 0 - 19 21 1 0 - 21 22 1 0 - 22 23 1 0 - 22 45 1 0 - 22 46 1 0 - 23 24 1 0 - 23 47 1 0 - 23 48 1 0 - 24 25 1 0 - 24 49 1 0 - 24 50 1 0 - 25 26 1 0 - 25 30 1 0 - 25 62 1 0 - 26 27 1 0 - 26 51 1 0 - 26 52 1 0 - 27 28 1 0 - 27 53 1 0 - 27 54 1 0 - 28 29 1 0 - 29 30 1 0 - 29 55 1 0 - 29 56 1 0 - 30 57 1 0 - 30 58 1 0 - 31 59 1 0 - 32 33 2 0 - 32 34 1 0 - 34 35 2 0 - 34 60 1 0 - 35 61 1 0 -M CHG 1 25 1 -M END -> (1) -CHEMBL3402765_11-charged-pKa-8.1 - -> (1) -11 - -$$$$ diff --git a/atm/cmet/scripts/analyze.sh b/atm/cmet/scripts/analyze.sh deleted file mode 100755 index 4901cd1..0000000 --- a/atm/cmet/scripts/analyze.sh +++ /dev/null @@ -1,40 +0,0 @@ -#!/bin/bash - -#usage: -# -# analyze.sh [ discard_low ] [ discard_high ] -# - - -many=1000000 - -if [ $# -eq 0 ] -then - discard_samples_low=0 - discard_samples_high=$many -else - if [ $# -eq 1 ] - then - discard_samples_low=$1 - discard_samples_high=$many - else - discard_samples_low=$1 - discard_samples_high=$2 - fi -fi - - -rm -f result.log Rplots.pdf p-*.dat || exit 1 - -#get the jobname from the name of the current folder -jobname=$(basename $PWD) - -if [ -f r0/${jobname}.out ] ; then - - R CMD BATCH -${jobname} -${discard_samples_low} -${discard_samples_high} uwham_analysis.R || exit 1 - res=`grep -e '^DDGb =' uwham_analysis.Rout` || exit 1 - - echo ${res} -else - echo "One or more replica directories are missing" -fi diff --git a/atm/cmet/scripts/asyncre_template.cntl b/atm/cmet/scripts/asyncre_template.cntl deleted file mode 100644 index 038a760..0000000 --- a/atm/cmet/scripts/asyncre_template.cntl +++ /dev/null @@ -1,45 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' -OPENMM_PLATFORM = CUDA diff --git a/atm/cmet/scripts/asyncre_template.cntl~ b/atm/cmet/scripts/asyncre_template.cntl~ deleted file mode 100644 index 09494cb..0000000 --- a/atm/cmet/scripts/asyncre_template.cntl~ +++ /dev/null @@ -1,44 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' diff --git a/atm/cmet/scripts/atom-cntl.template b/atm/cmet/scripts/atom-cntl.template deleted file mode 100644 index 09494cb..0000000 --- a/atm/cmet/scripts/atom-cntl.template +++ /dev/null @@ -1,44 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' diff --git a/atm/cmet/scripts/atom-cntl.template~ b/atm/cmet/scripts/atom-cntl.template~ deleted file mode 100644 index e9694ef..0000000 --- a/atm/cmet/scripts/atom-cntl.template~ +++ /dev/null @@ -1,44 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = 'complex' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = "/bgfs01/insite02/eric.chen/ATM_benchmark/cmet/005_atm/free_energy/CHEMBL3402741-400~CHEMBL3402756-2.7/nodefile" -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = 4577,4578,4579,4580,4581,4582,4583,4584,4585,4586,4587,4588,4589,4590,4591,4592,4593,4594,4595,4596,4597,4598,4599,4600,4601,4602,4603,4604,4605,4606,4607,4608,4609,4610,4611,4612,4613,4614,4615,4616,4617,4618,4619,4620,4621,4622,4623,4624,4625,4626,4627,4628,4629,4630,4631,4632,4633,4634,4635,4636,4637,4638,4639,4640,4641,4642,4643,4644,4645,4646,4647 -LIGAND2_ATOMS = 4648,4649,4650,4651,4652,4653,4654,4655,4656,4657,4658,4659,4660,4661,4662,4663,4664,4665,4666,4667,4668,4669,4670,4671,4672,4673,4674,4675,4676,4677,4678,4679,4680,4681,4682,4683,4684,4685,4686,4687,4688,4689,4690,4691,4692,4693,4694,4695,4696,4697,4698,4699,4700,4701,4702,4703,4704,4705,4706,4707,4708 -LIGAND1_CM_ATOMS = 4577,4578,4579,4580,4581,4582,4583,4584,4585,4586,4587,4588,4589,4590,4591,4592,4593,4594,4595,4596,4597,4598,4599,4600,4601,4602,4603,4604,4605,4606,4607,4608,4609,4610,4611,4612,4613,4614,4615,4616,4617,4618,4619,4620,4621,4622,4623,4624,4625,4626,4627,4628,4629,4630,4631,4632,4633,4634,4635,4636,4637,4638,4639,4640,4641,4642,4643,4644,4645,4646,4647 -LIGAND2_CM_ATOMS = 4648,4649,4650,4651,4652,4653,4654,4655,4656,4657,4658,4659,4660,4661,4662,4663,4664,4665,4666,4667,4668,4669,4670,4671,4672,4673,4674,4675,4676,4677,4678,4679,4680,4681,4682,4683,4684,4685,4686,4687,4688,4689,4690,4691,4692,4693,4694,4695,4696,4697,4698,4699,4700,4701,4702,4703,4704,4705,4706,4707,4708 -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = 22,25,17 -ALIGN_LIGAND2_REF_ATOMS = 23,26,18 -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' diff --git a/atm/cmet/scripts/free_energies_template.sh b/atm/cmet/scripts/free_energies_template.sh deleted file mode 100644 index a11b4e1..0000000 --- a/atm/cmet/scripts/free_energies_template.sh +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash - -for pair in ; do - ( cd -${pair} && res=`./analyze.sh 20` && echo "$pair $res") -done diff --git a/atm/cmet/scripts/ligands.list b/atm/cmet/scripts/ligands.list deleted file mode 100644 index 369e9f7..0000000 --- a/atm/cmet/scripts/ligands.list +++ /dev/null @@ -1,24 +0,0 @@ -CHEMBL3402741-400 -CHEMBL3402742-23 -CHEMBL3402743-42 -CHEMBL3402744-300 -CHEMBL3402745-200 -CHEMBL3402747-3400 -CHEMBL3402748-5300 -CHEMBL3402749-500 -CHEMBL3402750-400 -CHEMBL3402751-2100 -CHEMBL3402752-30000 -CHEMBL3402753-200 -CHEMBL3402754-40 -CHEMBL3402755-4200 -CHEMBL3402756-2.7 -CHEMBL3402757-6.5 -CHEMBL3402758-10 -CHEMBL3402759-5.7 -CHEMBL3402760-1 -CHEMBL3402761-1 -CHEMBL3402762-1 -CHEMBL3402763-90 -CHEMBL3402764-90 -CHEMBL3402765-11-charged-pKa-8.1 diff --git a/atm/cmet/scripts/notes b/atm/cmet/scripts/notes deleted file mode 100644 index 1cbb2a8..0000000 --- a/atm/cmet/scripts/notes +++ /dev/null @@ -1,8 +0,0 @@ -#makes the list of ligands -/bin/ls -1 > ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list - -#finds the reference atoms -( cd ~/Dropbox/Merck_ATM_validation/cmet/005_atm/free_energy && for i in `cat ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do python ~/Dropbox/Merck_ATM_validation/self-rbfe/scripts/getrefatoms.py $i ; done ) > refatoms.list - -#some ligands do not have a L1.mol2 file -cd ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/002_ffengine/forcefield ; for i in `cat ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do if [ ! -f ${i}/L1.mol2 ] ; then (cd $i && ln -s L2.frcmod L1.frcmod && ln -s L2.mol2 L1.mol2 ) ; fi ; done diff --git a/atm/cmet/scripts/notes~ b/atm/cmet/scripts/notes~ deleted file mode 100644 index 3e37c2d..0000000 --- a/atm/cmet/scripts/notes~ +++ /dev/null @@ -1,3 +0,0 @@ -/bin/ls -1 > /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list -( cd /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/cmet/005_atm/free_energy && for i in `cat /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do python /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/self-rbfe/scripts/getrefatoms.py $i ; done ) > refatoms.list -cd ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/002_ffengine/forcefield ; for i in `cat ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do if [ ! -f ${i}/L1.mol2 ] ; then (cd $i && ln -s L2.frcmod L1.frcmod && ln -s L2.mol2 L1.mol2 ) ; fi ; done diff --git a/atm/cmet/scripts/prep_template.sh b/atm/cmet/scripts/prep_template.sh deleted file mode 100644 index 1b5b524..0000000 --- a/atm/cmet/scripts/prep_template.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash -# -#SBATCH -J atmbn-prep -#SBATCH --partition=gpu-shared -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:1 -#SBATCH --cpus-per-task=2 -#SBATCH --no-requeue -#SBATCH --account= -#SBATCH -t 12:00:00 - -. ~/miniconda3/bin/activate atm -for pair in ; do - jobname=-$pair - echo "Prepping $jobname" - ( cd ${jobname} && python /rbfe_structprep.py ${jobname}_asyncre.cntl ) || exit 1 -done diff --git a/atm/cmet/scripts/refatoms.list b/atm/cmet/scripts/refatoms.list deleted file mode 100644 index a4f7c5b..0000000 --- a/atm/cmet/scripts/refatoms.list +++ /dev/null @@ -1,24 +0,0 @@ - CHEMBL3402741-400 22,25,17 - CHEMBL3402742-23 20,23,15 - CHEMBL3402743-42 20,23,15 - CHEMBL3402744-300 15,18,10 - CHEMBL3402745-200 16,19,11 - CHEMBL3402747-3400 16,19,11 - CHEMBL3402748-5300 15,18,10 - CHEMBL3402749-500 16,19,11 - CHEMBL3402750-400 16,19,11 - CHEMBL3402751-2100 16,19,11 - CHEMBL3402752-30000 16,19,11 - CHEMBL3402753-200 17,20,12 - CHEMBL3402754-40 17,20,12 - CHEMBL3402755-4200 17,20,12 - CHEMBL3402756-2.7 23,26,18 - CHEMBL3402757-6.5 23,26,18 - CHEMBL3402758-10 23,26,18 - CHEMBL3402759-5.7 33,6,11 - CHEMBL3402760-1 23,26,18 - CHEMBL3402761-1 2,29,7 - CHEMBL3402762-1 23,26,18 - CHEMBL3402763-90 22,25,17 - CHEMBL3402764-90 20,23,15 - CHEMBL3402765-11-charged-pKa-8.1 33,6,11 diff --git a/atm/cmet/scripts/run_template.sh b/atm/cmet/scripts/run_template.sh deleted file mode 100644 index 34a82d3..0000000 --- a/atm/cmet/scripts/run_template.sh +++ /dev/null @@ -1,23 +0,0 @@ -#!/bin/bash -# -#SBATCH -J -#SBATCH --partition=gpu-shared -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:1 -#SBATCH --cpus-per-task=2 -#SBATCH --account= -#SBATCH --no-requeue -#SBATCH -t 10:00:00 - -jobname= - -. ~/miniconda3/bin/activate atm2 -echo "Running on $(hostname)" - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" > nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl diff --git a/atm/cmet/scripts/run_template.sh~ b/atm/cmet/scripts/run_template.sh~ deleted file mode 100644 index 01cf267..0000000 --- a/atm/cmet/scripts/run_template.sh~ +++ /dev/null @@ -1,23 +0,0 @@ -#!/bin/bash -# -#SBATCH -J -#SBATCH --partition=gpu-shared -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:1 -#SBATCH --cpus-per-task=2 -#SBATCH --account= -#SBATCH --no-requeue -#SBATCH -t 10:00:00 - -jobname= - -. ~/miniconda3/bin/activate atm -echo "Running on $(hostname)" - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" > nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl diff --git a/atm/cmet/scripts/setup-atm.sh b/atm/cmet/scripts/setup-atm.sh deleted file mode 100644 index ad5d69c..0000000 --- a/atm/cmet/scripts/setup-atm.sh +++ /dev/null @@ -1,167 +0,0 @@ -#!/bin/bash - -#load settings -work_dir=$(pwd) -scripts_dir=${work_dir}/scripts -. ${scripts_dir}/setup-settings.sh - -cd ${work_dir} || exit 1 - -#process each ligand pair -npairs=${#ligands[@]} -n=$(expr ${#ligands[@]} - 1) -for l in `seq 0 $n` ; do - - #return to main work directory for each ligand pair - cd ${work_dir} || exit 1 - - #ligands in ligand pair - ligpair=${ligands[$l]} - read -ra ligs <<< $ligpair - lig1=${ligs[0]} - lig2=${ligs[1]} - - echo "Processing ligand pair $lig1 $lig2 ..." - - #append to list of ligand pairs - if [ -z "$ligpreppairs" ] ; then - ligpreppairs="${lig1}-${lig2}" - else - ligpreppairs="${ligpreppairs} ${lig1}-${lig2}" - fi - - #creates system in complexes folder - jobname=${receptor}-${lig1}-${lig2} - mkdir -p ${work_dir}/complexes/${jobname} || exit 1 - cd ${work_dir}/complexes/${jobname} || exit 1 - - #creates simulation system - displs="" - for d in ${displacement[@]}; do - displs="$displs $d" - done - echo "Displacement vector: $displs" - - - ( -cat < tleap.cmd - - if [ ! -f ${jobname}.pdb ] ; then - tleap -f tleap.cmd || exit 1 - fi - - #search for the first ligand to find the size of the receptor - namereslig1=$( awk 'f{printf("%.3s", $8);f=0} /@ATOM/{f=1}' ${work_dir}/002_ffengine/forcefield/${lig1}/L1.mol2 ) || exit 1 - l1=$( awk "\$4 ~ /${namereslig1}/{print \$2}" < ${jobname}.pdb | head -1 ) || exit 1 - lig1start=$(expr $l1 - 1 ) - num_atoms_rcpt=$(expr $l1 - 1 ) - #retrieve number of atoms of the ligands from their mol2 files - num_atoms_lig1=$( awk 'NR==3{print $1}' ${work_dir}/002_ffengine/forcefield/${lig1}/L1.mol2 ) || exit 1 - num_atoms_lig2=$( awk 'NR==3{print $1}' ${work_dir}/002_ffengine/forcefield/${lig1}/L1.mol2 ) || exit 1 - lig2start=$( expr $num_atoms_rcpt + $num_atoms_lig1 ) - - #list of ligand atoms (starting from zero) assuming they are listed soon after the receptor - lig1end=$( expr $lig1start + $num_atoms_lig1 - 1 ) - lig1_atoms="" - for i in $( seq $lig1start $lig1end ); do - if [ -z "$lig1_atoms" ] ; then - lig1_atoms=$i - else - lig1_atoms="${lig1_atoms}, $i" - fi - done - lig2end=$( expr $lig2start + $num_atoms_lig2 - 1 ) - lig2_atoms="" - for i in $( seq $lig2start $lig2end ); do - if [ -z "$lig2_atoms" ] ; then - lig2_atoms=$i - else - lig2_atoms="${lig2_atoms}, $i" - fi - done - echo "atoms of $lig1 are $lig1_atoms" - echo "atoms of $lig2 are $lig2_atoms" - - #ligand alignment reference atoms - refpair=${ref_atoms[$l]} - read -ra ref <<< $refpair - ref_atoms1a="${ref[0]}" - ref_atoms2a="${ref[1]}" - #split each list of ref atoms such as 1,2,3 on the commas and shift by 1 - IFS=',' - read -ra ref1 <<< "${ref_atoms1a}" - ref_atoms1="" - ref_atoms1_g="" - for i in ${ref1[@]}; do - #i1=$( expr $i - 1 ) - #reference atoms are already shifted - i1=$( expr $i - 0) - i2=$( expr $i1 + $lig1start ) - if [ -z "$ref_atoms1" ] ; then - ref_atoms1=$i1 - ref_atoms1_g=$i2 - else - ref_atoms1="${ref_atoms1}, $i1" - ref_atoms1_g="${ref_atoms1_g}, $i2" - - fi - done - read -ra ref2 <<< "${ref_atoms2a}" - ref_atoms2="" - for i in ${ref2[@]}; do - #i1=$( expr $i - 1 ) - #reference atoms are already shifted - i1=$( expr $i - 0 ) - i2=$( expr $i1 + $lig2start ) - if [ -z "$ref_atoms2" ] ; then - ref_atoms2=$i1 - ref_atoms2_g=$i2 - else - ref_atoms2="${ref_atoms2}, $i1" - ref_atoms2_g="${ref_atoms2_g}, $i2" - fi - done - unset IFS - echo "the reference alignment atoms (mol indexes) for $lig1 are $ref_atoms1" - echo "the reference alignment atoms (mol indexes) for $lig2 are $ref_atoms2" - echo "the reference alignment atoms (global indexes) for $lig1 are $ref_atoms1_g" - echo "the reference alignment atoms (global indexes) for $lig2 are $ref_atoms2_g" - - #builds mintherm, mdlambda scripts - replstring="s##${jobname}# ; s##${displacement[0]}# ; s##${displacement[1]}# ; s##${displacement[2]}# ; s##${ref_atoms1}# ; s##${ref_atoms2}# ; s##${vsite_rcpt_atoms}# ; s##${restr_atoms}# ; s##${ligresid[0]}# ; s##${ligresid[1]}# ; s##${lig1_atoms}# ; s##${lig2_atoms}# ; s##$lig1_cmatom# ; s##$lig2_cmatom# " - sed "${replstring}" < ${work_dir}/scripts/asyncre_template.cntl > ${jobname}_asyncre.cntl || exit 1 - - #copy runopenmm, nodefile, slurm files, etc - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run_template.sh > ${work_dir}/complexes/${jobname}/run.sh - - cp ${work_dir}/scripts/analyze.sh ${work_dir}/scripts/uwham_analysis.R ${work_dir}/complexes/${jobname}/ - -done - -#prepare prep script -sed "s##${receptor}# ; s##${ligpreppairs}# ; s##${asyncre_dir}#g " < ${work_dir}/scripts/prep_template.sh > ${work_dir}/complexes/prep.sh -#prepare free energy calculation script -sed "s##${receptor}# ; s##${ligpreppairs}# " < ${work_dir}/scripts/free_energies_template.sh > ${work_dir}/complexes/free_energies.sh diff --git a/atm/cmet/scripts/setup-atm.sh~ b/atm/cmet/scripts/setup-atm.sh~ deleted file mode 100644 index 158b819..0000000 --- a/atm/cmet/scripts/setup-atm.sh~ +++ /dev/null @@ -1,213 +0,0 @@ -#!/bin/bash - -#load settings -work_dir=$(pwd) -scripts_dir=${work_dir}/scripts -. ${scripts_dir}/setup-settings.sh - -cd ${work_dir} || exit 1 - - - -#process each ligand pair -npairs=${#ligands[@]} -n=$(expr ${#ligands[@]} - 1) -for l in `seq 0 $n` ; do - - #return to main work directory for each ligand pair - cd ${work_dir} || exit 1 - - #ligands in ligand pair - ligpair=${ligands[$l]} - read -ra ligs <<< $ligpair - lig1=${ligs[0]} - lig2=${ligs[1]} - - echo "Processing ligand pair $lig1 $lig2 ..." - - #append to list of ligand pairs - if [ -z "$ligpreppairs" ] ; then - ligpreppairs="${lig1}-${lig2}" - else - ligpreppairs="${ligpreppairs} ${lig1}-${lig2}" - fi - -#assign GAFF2 parameters to ligands - cd ${work_dir}/ligands || exit 1 - for lig in $lig1 $lig2 ; do - if [ ! -f ${lig}-p.mol2 ] ; then - charge=$( awk 'BEGIN{charge = 0} ; NF == 9 {charge += $9} ; END {if (charge >= 0) {print int(charge + 0.5)} else {print int(charge - 0.5)}}' < ${lig}.mol2 ) || exit 1 - echo "antechamber -pl 15 -fi mol2 -fo mol2 -i ${lig}.mol2 -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} " - antechamber -pl 15 -fi mol2 -fo mol2 -i ${lig}.mol2 -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} || exit 1 - echo "parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2" - parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2 || exit 1 - fi - done - - #creates system in complexes folder - jobname=${receptor}-${lig1}-${lig2} - mkdir -p ${work_dir}/complexes/${jobname} || exit 1 - cd ${work_dir}/complexes/${jobname} || exit 1 - - #creates simulation system - displs="" - for d in ${displacement[@]}; do - displs="$displs $d" - done - echo "Displacement vector: $displs" - - - ( -cat < tleap.cmd - - if [ ! -f ${jobname}.pdb ] ; then - tleap -f tleap.cmd || exit 1 - fi - #convert list of resids of receptor into Calpha atom indexes - #these atoms are restrained. - #Indexes are shifted by 1 as they are expected to start from 0 in the OpenMM scripts - calpha_atoms=$( awk '/^ATOM/ && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - unset restr_atoms - for i in $calpha_atoms; do - i1=$( expr $i - 1 ) - if [ -z "$restr_atoms" ] ; then - restr_atoms=$i1 - else - restr_atoms="${restr_atoms}, $i1" - fi - done - echo "Indexes of the Calpha atoms:" - echo "$restr_atoms" - - #get the list of receptor atoms that define the centroid of the binding site - calphascm=() - n=0 - for res in ${vsite_rcpt_residues[@]}; do - i=$( awk -v resid=$res '/^ATOM/ && $5 == resid && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - calphascm[$n]=$i - n=$(expr $n + 1) - done - unset vsite_rcpt_atoms - for i in ${calphascm[@]}; do - i1=$( expr $i - 1 ) - if [ -z "$vsite_rcpt_atoms" ] ; then - vsite_rcpt_atoms=$i1 - else - vsite_rcpt_atoms="${vsite_rcpt_atoms}, $i1" - fi - done - echo "Vsite receptor atoms:" - echo "$vsite_rcpt_atoms" - - #search for the first ligand to find the size of the receptor - namereslig1=$( awk 'f{printf("%.3s", $8);f=0} /@ATOM/{f=1}' ${work_dir}/ligands/${lig1}.mol2 ) || exit 1 - l1=$( awk "\$4 ~ /${namereslig1}/{print \$2}" < ${jobname}.pdb | head -1 ) || exit 1 - lig1start=$(expr $l1 - 1 ) - num_atoms_rcpt=$(expr $l1 - 1 ) - #retrieve number of atoms of the ligands from their mol2 files - num_atoms_lig1=$( awk 'NR==3{print $1}' ${work_dir}/ligands/${lig1}.mol2 ) || exit 1 - num_atoms_lig2=$( awk 'NR==3{print $1}' ${work_dir}/ligands/${lig2}.mol2 ) || exit 1 - lig2start=$( expr $num_atoms_rcpt + $num_atoms_lig1 ) - - #list of ligand atoms (starting from zero) assuming they are listed soon after the receptor - lig1end=$( expr $lig1start + $num_atoms_lig1 - 1 ) - lig1_atoms="" - for i in $( seq $lig1start $lig1end ); do - if [ -z "$lig1_atoms" ] ; then - lig1_atoms=$i - else - lig1_atoms="${lig1_atoms}, $i" - fi - done - lig2end=$( expr $lig2start + $num_atoms_lig2 - 1 ) - lig2_atoms="" - for i in $( seq $lig2start $lig2end ); do - if [ -z "$lig2_atoms" ] ; then - lig2_atoms=$i - else - lig2_atoms="${lig2_atoms}, $i" - fi - done - echo "atoms of $lig1 are $lig1_atoms" - echo "atoms of $lig2 are $lig2_atoms" - - #ligand alignment reference atoms - refpair=${ref_atoms[$l]} - read -ra ref <<< $refpair - ref_atoms1a="${ref[0]}" - ref_atoms2a="${ref[1]}" - #split each list of ref atoms such as 1,2,3 on the commas and shift by 1 - IFS=',' - read -ra ref1 <<< "${ref_atoms1a}" - ref_atoms1="" - ref_atoms1_g="" - for i in ${ref1[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig1start ) - if [ -z "$ref_atoms1" ] ; then - ref_atoms1=$i1 - ref_atoms1_g=$i2 - else - ref_atoms1="${ref_atoms1}, $i1" - ref_atoms1_g="${ref_atoms1_g}, $i2" - - fi - done - read -ra ref2 <<< "${ref_atoms2a}" - ref_atoms2="" - for i in ${ref2[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig2start ) - if [ -z "$ref_atoms2" ] ; then - ref_atoms2=$i1 - ref_atoms2_g=$i2 - else - ref_atoms2="${ref_atoms2}, $i1" - ref_atoms2_g="${ref_atoms2_g}, $i2" - fi - done - unset IFS - echo "the reference alignment atoms (mol indexes) for $lig1 are $ref_atoms1" - echo "the reference alignment atoms (mol indexes) for $lig2 are $ref_atoms2" - echo "the reference alignment atoms (global indexes) for $lig1 are $ref_atoms1_g" - echo "the reference alignment atoms (global indexes) for $lig2 are $ref_atoms2_g" - - #lig cm atoms (first reference atom) - lig1_cmatom=$( expr ${ref1[0]} - 1 + $lig1start )"," - lig2_cmatom=$( expr ${ref2[0]} - 1 + $lig2start )"," - echo "the CM atom for $lig1 is (global index) $lig1_cmatom" - echo "the CM atom for $lig2 is (global index) $lig2_cmatom" - - #builds mintherm, mdlambda scripts - replstring="s##${jobname}# ; s##${displacement[0]}# ; s##${displacement[1]}# ; s##${displacement[2]}# ; s##${ref_atoms1}# ; s##${ref_atoms2}# ; s##${vsite_rcpt_atoms}# ; s##${restr_atoms}# ; s##${ligresid[0]}# ; s##${ligresid[1]}# ; s##${lig1_atoms}# ; s##${lig2_atoms}# ; s##$lig1_cmatom# ; s##$lig2_cmatom# " - sed "${replstring}" < ${work_dir}/scripts/asyncre_template.cntl > ${jobname}_asyncre.cntl || exit 1 - - #copy runopenmm, nodefile, slurm files, etc - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run_template.sh > ${work_dir}/complexes/${jobname}/run.sh - - cp ${work_dir}/scripts/analyze.sh ${work_dir}/scripts/uwham_analysis.R ${work_dir}/complexes/${jobname}/ - -done - -#prepare prep script -sed "s##${receptor}# ; s##${ligpreppairs}# ; s##${asyncre_dir}#g " < ${work_dir}/scripts/prep_template.sh > ${work_dir}/complexes/prep.sh -#prepare free energy calculation script -sed "s##${receptor}# ; s##${ligpreppairs}# " < ${work_dir}/scripts/free_energies_template.sh > ${work_dir}/complexes/free_energies.sh diff --git a/atm/cmet/scripts/setup-settings.sh b/atm/cmet/scripts/setup-settings.sh deleted file mode 100644 index f05921d..0000000 --- a/atm/cmet/scripts/setup-settings.sh +++ /dev/null @@ -1,69 +0,0 @@ -#basename for jobs -basename=cmet - -#path to ASyncRE -asyncre_dir=~/src/AToM-OpenMM - -#basename of the receptor pdb file (processed for amber using pdb4amber) -receptor=protein -#number of atoms of the protein receptor not including water - -#basenames of the ligand pairs (.mol2 format expected) -#with their reference alignment atoms - -ligands=( -"CHEMBL3402741-400 CHEMBL3402741-400" -"CHEMBL3402742-23 CHEMBL3402742-23" -"CHEMBL3402743-42 CHEMBL3402743-42" -"CHEMBL3402744-300 CHEMBL3402744-300" -"CHEMBL3402745-200 CHEMBL3402745-200" -"CHEMBL3402747-3400 CHEMBL3402747-3400" -"CHEMBL3402748-5300 CHEMBL3402748-5300" -"CHEMBL3402749-500 CHEMBL3402749-500" -"CHEMBL3402750-400 CHEMBL3402750-400" -"CHEMBL3402751-2100 CHEMBL3402751-2100" -"CHEMBL3402752-30000 CHEMBL3402752-30000" -"CHEMBL3402753-200 CHEMBL3402753-200" -"CHEMBL3402754-40 CHEMBL3402754-40" -"CHEMBL3402755-4200 CHEMBL3402755-4200" -"CHEMBL3402756-2.7 CHEMBL3402756-2.7" -"CHEMBL3402757-6.5 CHEMBL3402757-6.5" -"CHEMBL3402758-10 CHEMBL3402758-10" -"CHEMBL3402759-5.7 CHEMBL3402759-5.7" -"CHEMBL3402760-1 CHEMBL3402760-1" -"CHEMBL3402761-1 CHEMBL3402761-1" -"CHEMBL3402762-1 CHEMBL3402762-1" -"CHEMBL3402763-90 CHEMBL3402763-90" -"CHEMBL3402764-90 CHEMBL3402764-90" -"CHEMBL3402765-11-charged-pKa-8.1 CHEMBL3402765-11-charged-pKa-8.1" -) - -ref_atoms=( "22,25,17 22,25,17" -"20,23,15 20,23,15" -"20,23,15 20,23,15" -"15,18,10 15,18,10" -"16,19,11 16,19,11" -"16,19,11 16,19,11" -"15,18,10 15,18,10" -"16,19,11 16,19,11" -"16,19,11 16,19,11" -"16,19,11 16,19,11" -"16,19,11 16,19,11" -"17,20,12 17,20,12" -"17,20,12 17,20,12" -"17,20,12 17,20,12" -"23,26,18 23,26,18" -"23,26,18 23,26,18" -"23,26,18 23,26,18" -"33,6,11 33,6,11" -"23,26,18 23,26,18" -"2,29,7 2,29,7" -"23,26,18 23,26,18" -"22,25,17 22,25,17" -"20,23,15 20,23,15" -"33,6,11 33,6,11" -) - -#displacement vector -displacement=("1.91" "43.96" "7.25" ) - diff --git a/atm/cmet/scripts/setup-settings.sh~ b/atm/cmet/scripts/setup-settings.sh~ deleted file mode 100644 index 9b67750..0000000 --- a/atm/cmet/scripts/setup-settings.sh~ +++ /dev/null @@ -1,77 +0,0 @@ -#basename for jobs -basename=cmet - -#path to ASyncRE -asyncre_dir=~/AToM-OpenMM - -#basename of the receptor pdb file (processed for amber using pdb4amber) -receptor=protein -#number of atoms of the protein receptor not including water - -#basenames of the ligand pairs (.mol2 format expected) -#with their reference alignment atoms - - - - -ligands=( "CHEMBL3402741-400 CHEMBL3402741-400" - "CHEMBL3402756-2.7 CHEMBL3402756-2.7" - "CHEMBL3402763-90 CHEMBL3402763-90" - "CHEMBL3402764-90 CHEMBL3402764-90" - "CHEMBL3402742-23 CHEMBL3402742-23" - "CHEMBL3402743-42 CHEMBL3402743-42" - "CHEMBL3402758-10 CHEMBL3402758-10" - "CHEMBL3402760-1 CHEMBL3402760-1" - "CHEMBL3402762-1 CHEMBL3402762-1" - "CHEMBL3402744-300 CHEMBL3402744-300" - "CHEMBL3402745-200 CHEMBL3402745-200" - "CHEMBL3402752-30000 CHEMBL3402752-30000" - "CHEMBL3402757-6.5 CHEMBL3402757-6.5" - "CHEMBL3402748-5300 CHEMBL3402748-5300" - "CHEMBL3402747-3400 CHEMBL3402747-3400" - "CHEMBL3402749-500 CHEMBL3402749-500" - "CHEMBL3402751-2100 CHEMBL3402751-2100" - "CHEMBL3402755-4200 CHEMBL3402755-4200" - "CHEMBL3402750-400 CHEMBL3402750-400" - "CHEMBL3402754-40 CHEMBL3402754-40" - "CHEMBL3402753-200 CHEMBL3402753-200" - "CHEMBL3402761-1 CHEMBL3402761-1" - "CHEMBL3402759-5.7 CHEMBL3402759-5.7" - "CHEMBL3402765-11-charged-pKa-8.1 CHEMBL3402765-11-charged-pKa-8.1" - ) - - - -ref_atoms=("23,26,18 23,26,18" - "24,27,19 24,27,19" - "23,26,18 23,26,18" - "21,24,16 21,24,16" - "21,24,16 21,24,16" - "21,24,16 21,24,16" - "24,27,19 24,27,19" - "24,27,19 24,27,19" - "24,27,19 24,27,19" - "16,19,11 16,19,11" - "17,20,12 17,20,12" - "17,20,12 17,20,12" - "24,27,19 24,27,19" - "16,19,11 16,19,11" - "17,20,12 17,20,12" - "17,20,12 17,20,12" - "17,20,12 17,20,12" - "18,21,13 18,21,13" - "17,20,12 17,20,12" - "18,21,13 18,21,13" - "18,21,13 18,21,13" - "3,30,8 3,30,8" - "34,7,12 34,7,12" - "34,7,12 34,7,12") - - -#displacement vector -displacement=("-20.0" "0.0" "-20.0") - -#residue ids of the receptor that define the center of the binding site -#IMP::::::::::: same as what Meastro shows, setup-settings will do the math -vsite_rcpt_residues=( 347 366 708 1467 1494 1500 1521 1538 1560 1577 1584 2303 2327 2525 2535 2594 2657 2678 ) - diff --git a/atm/cmet/scripts/uwham_analysis.R b/atm/cmet/scripts/uwham_analysis.R deleted file mode 100644 index 4aea0b4..0000000 --- a/atm/cmet/scripts/uwham_analysis.R +++ /dev/null @@ -1,382 +0,0 @@ -# cat r*/*.out > data -# R CMD BATCH uwham_analysis.R - -#.libPaths("/home/emilio/R/x86_64-pc-linux-gnu-library/3.0/") -library("UWHAM") - -bias.fcn <- function(epert, lam1, lam2, alpha, u0, w0){ -# This is for the bias ilogistic potential -# (lambda2-lambda1) ln[1+exp(-alpha (u-u0))]/alpha + lambda2 u + w0 - ebias1 <- 0*epert - if (alpha > 0) { - ee <- 1 + exp(-alpha*(epert-u0)) - ebias1 <- (lam2 - lam1)*log(ee)/alpha - } - ebias1 + lam2*epert + w0 -} - -dbias.fcn <- function(epert, lam1, lam2, alpha, u0, w0){ -# This is the derivative of the bias ilogistic potential -# (lambda2-lambda1)/(1+exp(-alpha (u-u0))) + lambda2 - ee <- 1. + exp(-alpha*(epert-u0)) - (lam2 - lam1)/ee + lam1 -} - - -npot.fcn <- function(e0,epert, bet, lam1, lam2, alpha, u0, w0){ -# This is the negative reduced energy -# -beta*(U0+bias) - -bet*(e0 + bias.fcn(epert, lam1, lam2, alpha, u0, w0)) -} - -uwham.r <- function(label,logQ,ufactormax,ufactormin=1){ - n <- dim(logQ)[1] - m <- dim(logQ)[2] - iniz <- array(0,dim=m) - uf <- ufactormax - while(uf >= ufactormin & uf >= 1){ - mask <- seq(1,n,trunc(uf)) - out <- uwham(label=label[mask], logQ=neg.pot[mask,],init=iniz) - show(uf) - iniz <- out$ze - uf <- uf/2 - } - out$mask <- mask - out -} - -histw <- -function (x, w, xaxis, xmin, xmax, ymax, bar = TRUE, add = FALSE, - col = "black", dens = TRUE) -{ - nbin <- length(xaxis) - xbin <- cut(x, breaks = xaxis, include.lowest = T, labels = 1:(nbin - 1)) - y <- tapply(w, xbin, sum) - y[is.na(y)] <- 0 - y <- y/sum(w) - if (dens) - y <- y/(xaxis[-1] - xaxis[-nbin]) - if (!add) { - plot.new() - plot.window(xlim = c(xmin, xmax), ylim = c(0, ymax)) - axis(1, pos = 0) - axis(2, pos = xmin) - } - if (bar == 1) { - rect(xaxis[-nbin], 0, xaxis[-1], y) - } - else { - xval <- as.vector(rbind(xaxis[-nbin], xaxis[-1])) - yval <- as.vector(rbind(y, y)) - lines(c(min(xmin, xaxis[1]), xval, max(xmax, xaxis[length(xaxis)])), - c(0, yval, 0), lty = "11", lwd = 2, col = col) - } - invisible() - list(y = y, breaks = xaxis) -} - -gappenalty <- function ( pertE, threshold) { - #detect gaps in perturbation energy distribution - #and returns an error penalty - badcount = 0 - lowcountfactor = 0.1 #10% of expected value if uniform distribution - - penalty = 0 - badgap = FALSE - lowgap = FALSE - umax <- max(pertE) - umin <- min(pertE) - nbins <- ceiling((umax-umin)/threshold) - br <- umin + threshold*(0:nbins) - lowcount = lowcountfactor*length(pertE)/nbins - hs <- hist(data1$pertE,plot=FALSE,breaks=br); - cc <- hs$counts[2:(nbins-1)] #remove edges - bad <- (cc <= badcount) - #finds two or more consecutive bad occupancy bins - it <- match(TRUE, bad) - if (! is.na(it) && it+1 <= length(cc)){ - if ( bad[it+1] ) { - badgap = TRUE - } - } - #finds two or more consecutive low occupancy bins - low <- (cc <= lowcount) - it <- match(TRUE, low) - if (! is.na(it) && it+1 <= length(cc)){ - if ( low[it+1] ) { - lowgap = TRUE - } - } - - if ( badgap ) { - penalty <- threshold - }else{ - if(lowgap){ - penalty <- 0.1*threshold - } - } - penalty -} - -intpenalty <- function ( dg1, dg2, threshold, factor) { - max(0, factor*( max(dg1,dg2)-threshold )) -} - -args <- commandArgs(trailingOnly = F) -jobname <- sub("-","",args[length(args)-2]) -mintimeid <- strtoi(sub("-","",args[length(args)-1])) -maxtimeid <- strtoi(sub("-","",args[length(args) ])) - -mintimeid -maxtimeid - -#define states -tempt <- c( 300 ) -bet <- 1.0/(0.001986209*tempt) -directn <-c( 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1 ) -intermd <-c( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ) -lambda1 <-c(0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 ) -lambda2 <-c(0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00 ) -alpha <-c(0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10 ) -u0 <-c(110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110. ) -w0 <-c(0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 ) - -nstates <- length(lambda1) -leg1istate <- which(intermd==1)[1] -leg2istate <- which(intermd==1)[2] - -colnames <- c("stateid", "temperature", "direction", "lambda1", "lambda2", "alpha", "u0", "w0", "potE", "pertE") -datafiles <- sprintf("r%d/%s.out",seq(0,length(lambda1)-1),jobname) -nfiles <- length(datafiles) -data <- read.table(datafiles[1]) -colnames(data) <- colnames -data$timeid <- 1:length(data$stateid) -for ( i in 2:nfiles) { - t <- read.table(datafiles[i]) - colnames(t) <- colnames - t$timeid <- 1:length(t$stateid) - data <- rbind(data,t) -} -data$bet <- 1.0/(0.001986209*data$temperature) -nsamples <- length(data$stateid) -samplesperreplica <- as.integer(nsamples/nstates) - - -#LEG1 - -data1 <- subset(data, stateid <= leg1istate - 1 & timeid >= mintimeid & timeid <= maxtimeid ) -mtempt <- length(bet) -leg1stateids <- 1:leg1istate -leg1stateids -mlam <- length(leg1stateids) -mlam -m <- mlam*mtempt -N <- length(data1$stateid) - -#extract U0 values as U-bias -#this is relevant only if the states are at different temperatures -e0 <- data1$potE -for (i in 1:N) { - e0[i] <- e0[i] - bias.fcn(data1$pertE[i],data1$lambda1[i],data1$lambda2[i],data1$alpha[i],data1$u0[i],data1$w0[i]) -} - -neg.pot <- matrix(0, N,m) -sid <- 1 -# note the order of (be,te) -for (be in leg1stateids ) { - for (te in 1:mtempt) { - neg.pot[,sid] <- npot.fcn(e0=e0,data1$pertE,bet[te],lambda1[be],lambda2[be],alpha[be],u0[be],w0[be]) - sid <- sid + 1 - } -} - -#the alchemical state indexes start with 0, UWHAM's state labels start with 1 -statelabels <- data1$stateid + 1 - -#runs UWHAM -out <- uwham.r(label=statelabels, logQ=neg.pot,ufactormax=1,ufactormin=1) -ze <- matrix(out$ze, nrow=mtempt, ncol=mlam) -dgprofile1 <- -ze/bet -dgprofile1 -ve <- matrix(out$ve, nrow=mtempt, ncol=mlam) -ddgprofile1 <- sqrt(ve)/bet -ddgprofile1 - -dgbind1 <- (-ze[,mlam]/bet[]) - (-ze[,1]/bet[]) -ddgbind1 <- sqrt(ve[,mlam]+ve[,1])/bet - -#detect gap in perturbation energy distribution -threshold <- nstates/bet #something like kT/DeltaLambda -ddgbind1 <- ddgbind1 -pnltygap1 <- gappenalty(data1$pertE, threshold) - -dgbind1 -ddgbind1 -pnltygap1 - - -#estimate p0(u) lambda0 for leg 1 -#uses a gaussian kernel estimator for each sample: g(u-uj) -#p0(u) = sum_j W0(j) g(u-uj) -#dp0(u)/du = (-1/sigma^2) sum_j W0(j) (u-uj) g(u-uj) -#and lambda0(u) = kbT d ln p0(u)/du = kbT (dp0(u)/du)/(p0(u)) -ux <- seq(from = -20, to = 180, by = 5) -sigma <- 3.0 -norm <- 1./sqrt(2.*pi*sigma**2) -sigma2 <- sigma**2 -gg <- function(x, y, norm, s2){ norm*exp(-(x-y)**2/(2.*s2)) } -#matrix of M rows (u grid points) and N columns (samples) -gm <- outer(ux, data1$pertE, FUN = gg, norm, sigma2) -#this gives a column vector of p0(u) values for each u grid point -p0 <- gm %*% (out$W[,1]/N) -#do the same for derivative -ggd <- function(x, y, norm, s2){ ((y-x)/s2)*norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = ggd, norm, sigma2) -dp0 <- gm %*% (out$W[,1]/N) -plot(ux, log(p0), type = "l", xlab = "u [kcal/mol]", ylab="log(p0(u))") -plot(ux, (dp0/p0)/bet, type="l", xlab = "u [kcal/mol]", ylab="lmbf(u) = kT*dlog(p0)/du") -for ( i in leg1stateids ) { - dbf <- dbias.fcn(ux, lambda1[i], lambda2[i], alpha[i], u0[i], w0[i]) - lines(ux, dbf) -} - -#get plain be histograms at first temperature -umin <- min(data1$pertE) -umax <- max(data1$pertE) -hs <- hist(data1$pertE[ data1$stateid == mlam-1 ],plot=FALSE,breaks=10); -pmax = 1.2*max(hs$density) -plot(hs$mids,hs$density,type="l",xlim=c(umin,umax),ylim=c(0,pmax), xlab="u [kcal/mol]", ylab = "p_lambda(u) [kcal/mol]^-1"); -for ( i in 1:mlam ){ - hs <- hist(data1$pertE[ data1$stateid == i-1 ],plot=FALSE,breaks=10); - lines(hs$mids,hs$density); - outp <- cbind(hs$mids,hs$density); - write(t(outp),file=sprintf("p-%d.dat",i-1),ncol=2) -} - - - - -#LEG2 - -data1 <- subset(data, stateid >= leg2istate - 1 & timeid >= mintimeid & timeid <= maxtimeid ) -mtempt <- length(bet) -leg2stateids <- seq(from=nstates, to=leg2istate, by=-1) -leg2stateids -mlam <- length(leg2stateids ) -mlam -m <- mlam*mtempt -N <- length(data1$stateid) - -#extract U0 values as U-bias -#this is relevant only if the states are at different temperatures -e0 <- data1$potE -for (i in 1:N) { - e0[i] <- e0[i] - bias.fcn(data1$pertE[i],data1$lambda1[i],data1$lambda2[i],data1$alpha[i],data1$u0[i],data1$w0[i]) -} - -neg.pot <- matrix(0, N,m) -sid <- 1 -# note the order of (be,te) -for (be in leg2stateids ) { - for (te in 1:mtempt) { - neg.pot[,sid] <- npot.fcn(e0=e0,data1$pertE,bet[te],lambda1[be],lambda2[be],alpha[be],u0[be],w0[be]) - sid <- sid + 1 - } -} - -#the alchemical state indexes in leg2 run backward -statelabels <- nstates - data1$stateid - -#runs UWHAM -out <- uwham.r(label=statelabels, logQ=neg.pot,ufactormax=1,ufactormin=1) -ze <- matrix(out$ze, nrow=mtempt, ncol=mlam) -dgprofile2 <- -ze/bet -dgprofile2 -ve <- matrix(out$ve, nrow=mtempt, ncol=mlam) -ddgprofile2 <- sqrt(ve)/bet -ddgprofile2 - -dgbind2 <- (-ze[,mlam]/bet[]) - (-ze[,1]/bet[]) -ddgbind2 <- sqrt(ve[,mlam]+ve[,1])/bet - -#detect gap in perturbation energy distribution -threshold <- nstates/bet #something like kT/DeltaLambda -ddgbind2 <- ddgbind2 -pnltygap2 <- gappenalty(data1$pertE, threshold) - -dgbind2 -ddgbind2 -pnltygap2 - - -#estimate p0(u) lambda0 for leg 2 -ux <- seq(from = -20, to = 180, by = 5) -sigma <- 3.0 -norm <- 1./sqrt(2.*pi*sigma**2) -sigma2 <- sigma**2 -gg <- function(x, y, norm, s2){ norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = gg, norm, sigma2) -p0 <- gm %*% (out$W[,1]/N) -ggd <- function(x, y, norm, s2){ ((y-x)/s2)*norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = ggd, norm, sigma2) -dp0 <- gm %*% (out$W[,1]/N) -plot(ux, log(p0), type = "l", xlab = "u [kcal/mol]", ylab="log(p0(u))") -plot(ux, (dp0/p0)/bet, type="l", xlab = "u [kcal/mol]", ylab="lmbf(u) = kT*dlog(p0)/du") -for ( i in leg2stateids ) { - dbf <- dbias.fcn(ux, lambda1[i], lambda2[i], alpha[i], u0[i], w0[i]) - lines(ux, dbf) -} - - - - - -#free energy difference -dgb <- dgbind1 - dgbind2 -ddgbind1 <- ddgbind1 + pnltygap1 -ddgbind2 <- ddgbind2 + pnltygap2 -ddgb <- sqrt(ddgbind2*ddgbind2 + ddgbind1*ddgbind1) -#apply penalty for large alchemical intermediate free energy. 0.1 kcal/mol -#additional error estimate for each kcal/mol beyond 30 kcal/mol -pnltyint <- intpenalty(dgbind1, dgbind2, 30.0, 0.1) -ddgb <- ddgb + pnltyint -maxsamples <- min(maxtimeid, samplesperreplica) -result <- sprintf("DDGb = %f +- %f range %d %d maxDGint %f penaltyoverlap %f penaltyintermediate %f", dgb, min(5.0,ddgb), mintimeid, maxsamples, max(dgbind1, dgbind2), max(pnltygap1,pnltygap2), pnltyint) -write(result, "") -#noquote(result) - -#get plain be histograms at first temperature -umin <- min(data1$pertE) -umax <- max(data1$pertE) -hs <- hist(data1$pertE[ data1$stateid == leg2istate - 1 ],plot=FALSE,breaks=10); -pmax = 1.2*max(hs$density) -plot(hs$mids,hs$density,type="l",xlim=c(umin,umax),ylim=c(0,pmax), xlab="u [kcal/mol]", ylab = "p_lambda(u) [kcal/mol]^-1"); -for ( i in nstates:leg2istate ){ - hs <- hist(data1$pertE[ data1$stateid == i-1 ],plot=FALSE,breaks=10); - lines(hs$mids,hs$density); - outp <- cbind(hs$mids,hs$density); - write(t(outp),file=sprintf("p-%d.dat",i-1),ncol=2) -} - - -#plot free energy profile -ns1 <- length(leg1stateids) -ns2 <- length(leg2stateids) -ns <- ns1 + ns2 -off <- dgb -#wf1 and wf2 are Wlambda(0) values to remove the artificial non-monotonic -#behavior that cancels out when the two legs are subtracted -wf1 <- dgprofile1 -for ( i in leg1stateids ){ - wf1[i] <- bias.fcn(0., lambda1[i], lambda2[i], alpha[i], u0[i], w0[i]) -} -wf2 <- dgprofile2 -for ( i in 1:ns2 ){ - j <- ns1 + i - wf2[i] <- bias.fcn(0., lambda1[j], lambda2[j], alpha[j], u0[j], w0[j]) -} -g <- c( dgprofile1-wf1, dgprofile2[(ns2-1):1]-wf2[(ns2-1):1]+off) -lmbd <- seq(from = 0., to = 1., length.out = ns1 + ns2 - 1) -plot(lmbd, g, type="l", xlab="lambda", ylab="DDGb(lambda) [kcal/mol]") -outp <- cbind(lmbd,g); -write(t(outp),file="dglambda.dat",ncol=2) diff --git a/atm/hiv-rt/ligands/ANTECHAMBER_AC.AC b/atm/hiv-rt/ligands/ANTECHAMBER_AC.AC deleted file mode 100644 index 92f1032..0000000 --- a/atm/hiv-rt/ligands/ANTECHAMBER_AC.AC +++ /dev/null @@ -1,90 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C20 N6 O1 Br1 -ATOM 1 C1 65B 1 35.702 33.153 32.341 0.000000 ca -ATOM 2 O17 65B 1 36.247 33.780 31.199 0.000000 os -ATOM 3 C2 65B 1 35.670 31.746 32.339 0.000000 ca -ATOM 4 C2' 65B 1 35.931 30.787 31.189 0.000000 c3 -ATOM 5 C3 65B 1 35.078 31.122 33.486 0.000000 ca -ATOM 6 C4 65B 1 34.622 31.938 34.526 0.000000 ca -ATOM 7 C5 65B 1 34.811 33.323 34.519 0.000000 ca -ATOM 8 C6 65B 1 35.313 33.953 33.417 0.000000 ca -ATOM 9 C6' 65B 1 35.643 35.460 33.498 0.000000 c3 -ATOM 10 C13 65B 1 35.586 33.965 30.030 0.000000 ca -ATOM 11 N12 65B 1 34.385 33.521 29.837 0.000000 nb -ATOM 12 C11 65B 1 33.804 33.796 28.669 0.000000 ca -ATOM 13 N5 65B 1 32.605 33.214 28.388 0.000000 nu -ATOM 14 N16 65B 1 34.371 34.419 27.618 0.000000 nb -ATOM 15 C15 65B 1 35.544 34.861 27.822 0.000000 ca -ATOM 16 N18 65B 1 35.848 35.432 26.674 0.000000 nv -ATOM 17 C14 65B 1 36.265 34.670 28.998 0.000000 ca -ATOM 18 C21 65B 1 31.817 32.196 29.042 0.000000 ca -ATOM 19 C22 65B 1 30.699 31.775 28.318 0.000000 ca -ATOM 20 C23 65B 1 29.919 30.689 28.609 0.000000 ca -ATOM 21 C24 65B 1 30.161 29.970 29.860 0.000000 ca -ATOM 22 C25 65B 1 31.207 30.463 30.696 0.000000 ca -ATOM 23 C26 65B 1 32.044 31.497 30.257 0.000000 ca -ATOM 24 C27 65B 1 29.433 28.683 30.034 0.000000 cg -ATOM 25 N27 65B 1 28.886 27.675 30.173 0.000000 n1 -ATOM 26 C4' 65B 1 33.986 31.266 35.658 0.000000 cg -ATOM 27 N4' 65B 1 33.513 30.865 36.597 0.000000 n1 -ATOM 28 Br 65B 1 37.950 35.466 29.228 0.000000 br -ATOM 29 H2'165B 1 36.311 31.364 30.336 0.000000 hc -ATOM 30 H2'265B 1 34.988 30.495 30.708 0.000000 hc -ATOM 31 H2'365B 1 36.452 29.841 31.378 0.000000 hc -ATOM 32 HC3 65B 1 35.105 30.040 33.572 0.000000 ha -ATOM 33 HC5 65B 1 34.409 33.940 35.317 0.000000 ha -ATOM 34 H6'165B 1 36.017 35.904 32.567 0.000000 hc -ATOM 35 H6'265B 1 36.427 35.597 34.254 0.000000 hc -ATOM 36 H6'365B 1 34.807 36.081 33.841 0.000000 hc -ATOM 37 HN5 65B 1 32.242 33.540 27.502 0.000000 hn -ATOM 38 H18165B 1 36.798 35.745 26.525 0.000000 hn -ATOM 39 H18265B 1 35.120 35.467 25.972 0.000000 hn -ATOM 40 HC2265B 1 30.483 32.393 27.452 0.000000 ha -ATOM 41 HC2365B 1 29.040 30.432 28.025 0.000000 ha -ATOM 42 HC2565B 1 31.445 29.956 31.626 0.000000 ha -ATOM 43 HC2665B 1 32.914 31.700 30.875 0.000000 ha -BOND 1 1 2 1 C1 O17 -BOND 2 1 3 7 C1 C2 -BOND 3 1 8 8 C1 C6 -BOND 4 2 10 1 O17 C13 -BOND 5 3 4 1 C2 C2' -BOND 6 3 5 8 C2 C3 -BOND 7 4 29 1 C2' H2'1 -BOND 8 4 30 1 C2' H2'2 -BOND 9 4 31 1 C2' H2'3 -BOND 10 5 6 7 C3 C4 -BOND 11 5 32 1 C3 HC3 -BOND 12 6 7 8 C4 C5 -BOND 13 6 26 1 C4 C4' -BOND 14 7 8 7 C5 C6 -BOND 15 7 33 1 C5 HC5 -BOND 16 8 9 1 C6 C6' -BOND 17 9 34 1 C6' H6'1 -BOND 18 9 35 1 C6' H6'2 -BOND 19 9 36 1 C6' H6'3 -BOND 20 10 11 7 C13 N12 -BOND 21 10 17 8 C13 C14 -BOND 22 11 12 8 N12 C11 -BOND 23 12 13 1 C11 N5 -BOND 24 12 14 7 C11 N16 -BOND 25 13 18 1 N5 C21 -BOND 26 13 37 1 N5 HN5 -BOND 27 14 15 8 N16 C15 -BOND 28 15 16 1 C15 N18 -BOND 29 15 17 7 C15 C14 -BOND 30 16 38 1 N18 H181 -BOND 31 16 39 1 N18 H182 -BOND 32 17 28 1 C14 Br -BOND 33 18 19 7 C21 C22 -BOND 34 18 23 8 C21 C26 -BOND 35 19 20 8 C22 C23 -BOND 36 19 40 1 C22 HC22 -BOND 37 20 21 7 C23 C24 -BOND 38 20 41 1 C23 HC23 -BOND 39 21 22 8 C24 C25 -BOND 40 21 24 1 C24 C27 -BOND 41 22 23 7 C25 C26 -BOND 42 22 42 1 C25 HC25 -BOND 43 23 43 1 C26 HC26 -BOND 44 24 25 3 C27 N27 -BOND 45 26 27 3 C4' N4' diff --git a/atm/hiv-rt/ligands/ANTECHAMBER_AC.AC0 b/atm/hiv-rt/ligands/ANTECHAMBER_AC.AC0 deleted file mode 100644 index 1183275..0000000 --- a/atm/hiv-rt/ligands/ANTECHAMBER_AC.AC0 +++ /dev/null @@ -1,90 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C20 N6 O1 Br1 -ATOM 1 C1 65B 1 35.702 33.153 32.341 0.000000 C.ar -ATOM 2 O17 65B 1 36.247 33.780 31.199 0.000000 O.3 -ATOM 3 C2 65B 1 35.670 31.746 32.339 0.000000 C.ar -ATOM 4 C2' 65B 1 35.931 30.787 31.189 0.000000 C.3 -ATOM 5 C3 65B 1 35.078 31.122 33.486 0.000000 C.ar -ATOM 6 C4 65B 1 34.622 31.938 34.526 0.000000 C.ar -ATOM 7 C5 65B 1 34.811 33.323 34.519 0.000000 C.ar -ATOM 8 C6 65B 1 35.313 33.953 33.417 0.000000 C.ar -ATOM 9 C6' 65B 1 35.643 35.460 33.498 0.000000 C.3 -ATOM 10 C13 65B 1 35.586 33.965 30.030 0.000000 C.ar -ATOM 11 N12 65B 1 34.385 33.521 29.837 0.000000 N.ar -ATOM 12 C11 65B 1 33.804 33.796 28.669 0.000000 C.ar -ATOM 13 N5 65B 1 32.605 33.214 28.388 0.000000 N.pl3 -ATOM 14 N16 65B 1 34.371 34.419 27.618 0.000000 N.ar -ATOM 15 C15 65B 1 35.544 34.861 27.822 0.000000 C.ar -ATOM 16 N18 65B 1 35.848 35.432 26.674 0.000000 N.pl3 -ATOM 17 C14 65B 1 36.265 34.670 28.998 0.000000 C.ar -ATOM 18 C21 65B 1 31.817 32.196 29.042 0.000000 C.ar -ATOM 19 C22 65B 1 30.699 31.775 28.318 0.000000 C.ar -ATOM 20 C23 65B 1 29.919 30.689 28.609 0.000000 C.ar -ATOM 21 C24 65B 1 30.161 29.970 29.860 0.000000 C.ar -ATOM 22 C25 65B 1 31.207 30.463 30.696 0.000000 C.ar -ATOM 23 C26 65B 1 32.044 31.497 30.257 0.000000 C.ar -ATOM 24 C27 65B 1 29.433 28.683 30.034 0.000000 C.1 -ATOM 25 N27 65B 1 28.886 27.675 30.173 0.000000 N.1 -ATOM 26 C4' 65B 1 33.986 31.266 35.658 0.000000 C.1 -ATOM 27 N4' 65B 1 33.513 30.865 36.597 0.000000 N.1 -ATOM 28 Br 65B 1 37.950 35.466 29.228 0.000000 Br -ATOM 29 H2'165B 1 36.311 31.364 30.336 0.000000 H -ATOM 30 H2'265B 1 34.988 30.495 30.708 0.000000 H -ATOM 31 H2'365B 1 36.452 29.841 31.378 0.000000 H -ATOM 32 HC3 65B 1 35.105 30.040 33.572 0.000000 H -ATOM 33 HC5 65B 1 34.409 33.940 35.317 0.000000 H -ATOM 34 H6'165B 1 36.017 35.904 32.567 0.000000 H -ATOM 35 H6'265B 1 36.427 35.597 34.254 0.000000 H -ATOM 36 H6'365B 1 34.807 36.081 33.841 0.000000 H -ATOM 37 HN5 65B 1 32.242 33.540 27.502 0.000000 H -ATOM 38 H18165B 1 36.798 35.745 26.525 0.000000 H -ATOM 39 H18265B 1 35.120 35.467 25.972 0.000000 H -ATOM 40 HC2265B 1 30.483 32.393 27.452 0.000000 H -ATOM 41 HC2365B 1 29.040 30.432 28.025 0.000000 H -ATOM 42 HC2565B 1 31.445 29.956 31.626 0.000000 H -ATOM 43 HC2665B 1 32.914 31.700 30.875 0.000000 H -BOND 1 1 2 1 C1 O17 -BOND 2 1 3 7 C1 C2 -BOND 3 1 8 8 C1 C6 -BOND 4 2 10 1 O17 C13 -BOND 5 3 4 1 C2 C2' -BOND 6 3 5 8 C2 C3 -BOND 7 4 29 1 C2' H2'1 -BOND 8 4 30 1 C2' H2'2 -BOND 9 4 31 1 C2' H2'3 -BOND 10 5 6 7 C3 C4 -BOND 11 5 32 1 C3 HC3 -BOND 12 6 7 8 C4 C5 -BOND 13 6 26 1 C4 C4' -BOND 14 7 8 7 C5 C6 -BOND 15 7 33 1 C5 HC5 -BOND 16 8 9 1 C6 C6' -BOND 17 9 34 1 C6' H6'1 -BOND 18 9 35 1 C6' H6'2 -BOND 19 9 36 1 C6' H6'3 -BOND 20 10 11 7 C13 N12 -BOND 21 10 17 8 C13 C14 -BOND 22 11 12 8 N12 C11 -BOND 23 12 13 1 C11 N5 -BOND 24 12 14 7 C11 N16 -BOND 25 13 18 1 N5 C21 -BOND 26 13 37 1 N5 HN5 -BOND 27 14 15 8 N16 C15 -BOND 28 15 16 1 C15 N18 -BOND 29 15 17 7 C15 C14 -BOND 30 16 38 1 N18 H181 -BOND 31 16 39 1 N18 H182 -BOND 32 17 28 1 C14 Br -BOND 33 18 19 7 C21 C22 -BOND 34 18 23 8 C21 C26 -BOND 35 19 20 8 C22 C23 -BOND 36 19 40 1 C22 HC22 -BOND 37 20 21 7 C23 C24 -BOND 38 20 41 1 C23 HC23 -BOND 39 21 22 8 C24 C25 -BOND 40 21 24 1 C24 C27 -BOND 41 22 23 7 C25 C26 -BOND 42 22 42 1 C25 HC25 -BOND 43 23 43 1 C26 HC26 -BOND 44 24 25 3 C27 N27 -BOND 45 26 27 3 C4' N4' diff --git a/atm/hiv-rt/ligands/ANTECHAMBER_AM1BCC.AC b/atm/hiv-rt/ligands/ANTECHAMBER_AM1BCC.AC deleted file mode 100644 index b40e6b7..0000000 --- a/atm/hiv-rt/ligands/ANTECHAMBER_AM1BCC.AC +++ /dev/null @@ -1,90 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C20 N6 O1 Br1 -ATOM 1 C1 65B 1 35.702 33.153 32.341 0.113100 16 -ATOM 2 O17 65B 1 36.247 33.780 31.199 -0.353400 31 -ATOM 3 C2 65B 1 35.670 31.746 32.339 -0.059300 16 -ATOM 4 C2' 65B 1 35.931 30.787 31.189 -0.058300 11 -ATOM 5 C3 65B 1 35.078 31.122 33.486 -0.098000 16 -ATOM 6 C4 65B 1 34.622 31.938 34.526 -0.007000 16 -ATOM 7 C5 65B 1 34.811 33.323 34.519 -0.098000 16 -ATOM 8 C6 65B 1 35.313 33.953 33.417 -0.059300 16 -ATOM 9 C6' 65B 1 35.643 35.460 33.498 -0.058300 11 -ATOM 10 C13 65B 1 35.586 33.965 30.030 0.740600 17 -ATOM 11 N12 65B 1 34.385 33.521 29.837 -0.823000 24 -ATOM 12 C11 65B 1 33.804 33.796 28.669 0.947900 17 -ATOM 13 N5 65B 1 32.605 33.214 28.388 -0.714300 21 -ATOM 14 N16 65B 1 34.371 34.419 27.618 -0.841000 24 -ATOM 15 C15 65B 1 35.544 34.861 27.822 0.775200 17 -ATOM 16 N18 65B 1 35.848 35.432 26.674 -0.964500 21 -ATOM 17 C14 65B 1 36.265 34.670 28.998 -0.406500 16 -ATOM 18 C21 65B 1 31.817 32.196 29.042 0.158600 16 -ATOM 19 C22 65B 1 30.699 31.775 28.318 -0.145000 16 -ATOM 20 C23 65B 1 29.919 30.689 28.609 -0.077500 16 -ATOM 21 C24 65B 1 30.161 29.970 29.860 -0.030000 16 -ATOM 22 C25 65B 1 31.207 30.463 30.696 -0.077500 16 -ATOM 23 C26 65B 1 32.044 31.497 30.257 -0.145000 16 -ATOM 24 C27 65B 1 29.433 28.683 30.034 0.233800 15 -ATOM 25 N27 65B 1 28.886 27.675 30.173 -0.360800 25 -ATOM 26 C4' 65B 1 33.986 31.266 35.658 0.230800 15 -ATOM 27 N4' 65B 1 33.513 30.865 36.597 -0.357800 25 -ATOM 28 Br 65B 1 37.950 35.466 29.228 -0.049100 73 -ATOM 29 H2'165B 1 36.311 31.364 30.336 0.055367 91 -ATOM 30 H2'265B 1 34.988 30.495 30.708 0.055367 91 -ATOM 31 H2'365B 1 36.452 29.841 31.378 0.055367 91 -ATOM 32 HC3 65B 1 35.105 30.040 33.572 0.150000 91 -ATOM 33 HC5 65B 1 34.409 33.940 35.317 0.150000 91 -ATOM 34 H6'165B 1 36.017 35.904 32.567 0.055367 91 -ATOM 35 H6'265B 1 36.427 35.597 34.254 0.055367 91 -ATOM 36 H6'365B 1 34.807 36.081 33.841 0.055367 91 -ATOM 37 HN5 65B 1 32.242 33.540 27.502 0.447800 91 -ATOM 38 H18165B 1 36.798 35.745 26.525 0.451800 91 -ATOM 39 H18265B 1 35.120 35.467 25.972 0.451800 91 -ATOM 40 HC2265B 1 30.483 32.393 27.452 0.152000 91 -ATOM 41 HC2365B 1 29.040 30.432 28.025 0.148500 91 -ATOM 42 HC2565B 1 31.445 29.956 31.626 0.148500 91 -ATOM 43 HC2665B 1 32.914 31.700 30.875 0.152000 91 -BOND 1 1 2 1 C1 O17 -BOND 2 1 3 7 C1 C2 -BOND 3 1 8 8 C1 C6 -BOND 4 2 10 1 O17 C13 -BOND 5 3 4 1 C2 C2' -BOND 6 3 5 8 C2 C3 -BOND 7 4 29 1 C2' H2'1 -BOND 8 4 30 1 C2' H2'2 -BOND 9 4 31 1 C2' H2'3 -BOND 10 5 6 7 C3 C4 -BOND 11 5 32 1 C3 HC3 -BOND 12 6 7 8 C4 C5 -BOND 13 6 26 1 C4 C4' -BOND 14 7 8 7 C5 C6 -BOND 15 7 33 1 C5 HC5 -BOND 16 8 9 1 C6 C6' -BOND 17 9 34 1 C6' H6'1 -BOND 18 9 35 1 C6' H6'2 -BOND 19 9 36 1 C6' H6'3 -BOND 20 10 11 7 C13 N12 -BOND 21 10 17 8 C13 C14 -BOND 22 11 12 8 N12 C11 -BOND 23 12 13 1 C11 N5 -BOND 24 12 14 7 C11 N16 -BOND 25 13 18 1 N5 C21 -BOND 26 13 37 1 N5 HN5 -BOND 27 14 15 8 N16 C15 -BOND 28 15 16 1 C15 N18 -BOND 29 15 17 7 C15 C14 -BOND 30 16 38 1 N18 H181 -BOND 31 16 39 1 N18 H182 -BOND 32 17 28 1 C14 Br -BOND 33 18 19 7 C21 C22 -BOND 34 18 23 8 C21 C26 -BOND 35 19 20 8 C22 C23 -BOND 36 19 40 1 C22 HC22 -BOND 37 20 21 7 C23 C24 -BOND 38 20 41 1 C23 HC23 -BOND 39 21 22 8 C24 C25 -BOND 40 21 24 1 C24 C27 -BOND 41 22 23 7 C25 C26 -BOND 42 22 42 1 C25 HC25 -BOND 43 23 43 1 C26 HC26 -BOND 44 24 25 3 C27 N27 -BOND 45 26 27 3 C4' N4' diff --git a/atm/hiv-rt/ligands/ANTECHAMBER_AM1BCC_PRE.AC b/atm/hiv-rt/ligands/ANTECHAMBER_AM1BCC_PRE.AC deleted file mode 100644 index 255039f..0000000 --- a/atm/hiv-rt/ligands/ANTECHAMBER_AM1BCC_PRE.AC +++ /dev/null @@ -1,90 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C20 N6 O1 Br1 -ATOM 1 C1 65B 1 35.702 33.153 32.341 0.068000 ca -ATOM 2 O17 65B 1 36.247 33.780 31.199 -0.138000 os -ATOM 3 C2 65B 1 35.670 31.746 32.339 -0.052000 ca -ATOM 4 C2' 65B 1 35.931 30.787 31.189 -0.183500 c3 -ATOM 5 C3 65B 1 35.078 31.122 33.486 -0.098000 ca -ATOM 6 C4 65B 1 34.622 31.938 34.526 -0.003000 ca -ATOM 7 C5 65B 1 34.811 33.323 34.519 -0.098000 ca -ATOM 8 C6 65B 1 35.313 33.953 33.417 -0.052000 ca -ATOM 9 C6' 65B 1 35.643 35.460 33.498 -0.183500 c3 -ATOM 10 C13 65B 1 35.586 33.965 30.030 0.242000 ca -ATOM 11 N12 65B 1 34.385 33.521 29.837 -0.297000 nb -ATOM 12 C11 65B 1 33.804 33.796 28.669 0.229000 ca -ATOM 13 N5 65B 1 32.605 33.214 28.388 -0.235000 nu -ATOM 14 N16 65B 1 34.371 34.419 27.618 -0.315000 nb -ATOM 15 C15 65B 1 35.544 34.861 27.822 0.254000 ca -ATOM 16 N18 65B 1 35.848 35.432 26.674 -0.362000 nv -ATOM 17 C14 65B 1 36.265 34.670 28.998 -0.416000 ca -ATOM 18 C21 65B 1 31.817 32.196 29.042 0.077000 ca -ATOM 19 C22 65B 1 30.699 31.775 28.318 -0.145000 ca -ATOM 20 C23 65B 1 29.919 30.689 28.609 -0.077500 ca -ATOM 21 C24 65B 1 30.161 29.970 29.860 -0.026000 ca -ATOM 22 C25 65B 1 31.207 30.463 30.696 -0.077500 ca -ATOM 23 C26 65B 1 32.044 31.497 30.257 -0.145000 ca -ATOM 24 C27 65B 1 29.433 28.683 30.034 -0.096000 cg -ATOM 25 N27 65B 1 28.886 27.675 30.173 -0.035000 n1 -ATOM 26 C4' 65B 1 33.986 31.266 35.658 -0.099000 cg -ATOM 27 N4' 65B 1 33.513 30.865 36.597 -0.032000 n1 -ATOM 28 Br 65B 1 37.950 35.466 29.228 0.091000 br -ATOM 29 H2'165B 1 36.311 31.364 30.336 0.094667 hc -ATOM 30 H2'265B 1 34.988 30.495 30.708 0.094667 hc -ATOM 31 H2'365B 1 36.452 29.841 31.378 0.094667 hc -ATOM 32 HC3 65B 1 35.105 30.040 33.572 0.150000 ha -ATOM 33 HC5 65B 1 34.409 33.940 35.317 0.150000 ha -ATOM 34 H6'165B 1 36.017 35.904 32.567 0.094667 hc -ATOM 35 H6'265B 1 36.427 35.597 34.254 0.094667 hc -ATOM 36 H6'365B 1 34.807 36.081 33.841 0.094667 hc -ATOM 37 HN5 65B 1 32.242 33.540 27.502 0.243000 hn -ATOM 38 H18165B 1 36.798 35.745 26.525 0.247000 hn -ATOM 39 H18265B 1 35.120 35.467 25.972 0.247000 hn -ATOM 40 HC2265B 1 30.483 32.393 27.452 0.152000 ha -ATOM 41 HC2365B 1 29.040 30.432 28.025 0.148500 ha -ATOM 42 HC2565B 1 31.445 29.956 31.626 0.148500 ha -ATOM 43 HC2665B 1 32.914 31.700 30.875 0.152000 ha -BOND 1 1 2 1 C1 O17 -BOND 2 1 3 7 C1 C2 -BOND 3 1 8 8 C1 C6 -BOND 4 2 10 1 O17 C13 -BOND 5 3 4 1 C2 C2' -BOND 6 3 5 8 C2 C3 -BOND 7 4 29 1 C2' H2'1 -BOND 8 4 30 1 C2' H2'2 -BOND 9 4 31 1 C2' H2'3 -BOND 10 5 6 7 C3 C4 -BOND 11 5 32 1 C3 HC3 -BOND 12 6 7 8 C4 C5 -BOND 13 6 26 1 C4 C4' -BOND 14 7 8 7 C5 C6 -BOND 15 7 33 1 C5 HC5 -BOND 16 8 9 1 C6 C6' -BOND 17 9 34 1 C6' H6'1 -BOND 18 9 35 1 C6' H6'2 -BOND 19 9 36 1 C6' H6'3 -BOND 20 10 11 7 C13 N12 -BOND 21 10 17 8 C13 C14 -BOND 22 11 12 8 N12 C11 -BOND 23 12 13 1 C11 N5 -BOND 24 12 14 7 C11 N16 -BOND 25 13 18 1 N5 C21 -BOND 26 13 37 1 N5 HN5 -BOND 27 14 15 8 N16 C15 -BOND 28 15 16 1 C15 N18 -BOND 29 15 17 7 C15 C14 -BOND 30 16 38 1 N18 H181 -BOND 31 16 39 1 N18 H182 -BOND 32 17 28 1 C14 Br -BOND 33 18 19 7 C21 C22 -BOND 34 18 23 8 C21 C26 -BOND 35 19 20 8 C22 C23 -BOND 36 19 40 1 C22 HC22 -BOND 37 20 21 7 C23 C24 -BOND 38 20 41 1 C23 HC23 -BOND 39 21 22 8 C24 C25 -BOND 40 21 24 1 C24 C27 -BOND 41 22 23 7 C25 C26 -BOND 42 22 42 1 C25 HC25 -BOND 43 23 43 1 C26 HC26 -BOND 44 24 25 3 C27 N27 -BOND 45 26 27 3 C4' N4' diff --git a/atm/hiv-rt/ligands/ANTECHAMBER_BOND_TYPE.AC b/atm/hiv-rt/ligands/ANTECHAMBER_BOND_TYPE.AC deleted file mode 100644 index 1183275..0000000 --- a/atm/hiv-rt/ligands/ANTECHAMBER_BOND_TYPE.AC +++ /dev/null @@ -1,90 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C20 N6 O1 Br1 -ATOM 1 C1 65B 1 35.702 33.153 32.341 0.000000 C.ar -ATOM 2 O17 65B 1 36.247 33.780 31.199 0.000000 O.3 -ATOM 3 C2 65B 1 35.670 31.746 32.339 0.000000 C.ar -ATOM 4 C2' 65B 1 35.931 30.787 31.189 0.000000 C.3 -ATOM 5 C3 65B 1 35.078 31.122 33.486 0.000000 C.ar -ATOM 6 C4 65B 1 34.622 31.938 34.526 0.000000 C.ar -ATOM 7 C5 65B 1 34.811 33.323 34.519 0.000000 C.ar -ATOM 8 C6 65B 1 35.313 33.953 33.417 0.000000 C.ar -ATOM 9 C6' 65B 1 35.643 35.460 33.498 0.000000 C.3 -ATOM 10 C13 65B 1 35.586 33.965 30.030 0.000000 C.ar -ATOM 11 N12 65B 1 34.385 33.521 29.837 0.000000 N.ar -ATOM 12 C11 65B 1 33.804 33.796 28.669 0.000000 C.ar -ATOM 13 N5 65B 1 32.605 33.214 28.388 0.000000 N.pl3 -ATOM 14 N16 65B 1 34.371 34.419 27.618 0.000000 N.ar -ATOM 15 C15 65B 1 35.544 34.861 27.822 0.000000 C.ar -ATOM 16 N18 65B 1 35.848 35.432 26.674 0.000000 N.pl3 -ATOM 17 C14 65B 1 36.265 34.670 28.998 0.000000 C.ar -ATOM 18 C21 65B 1 31.817 32.196 29.042 0.000000 C.ar -ATOM 19 C22 65B 1 30.699 31.775 28.318 0.000000 C.ar -ATOM 20 C23 65B 1 29.919 30.689 28.609 0.000000 C.ar -ATOM 21 C24 65B 1 30.161 29.970 29.860 0.000000 C.ar -ATOM 22 C25 65B 1 31.207 30.463 30.696 0.000000 C.ar -ATOM 23 C26 65B 1 32.044 31.497 30.257 0.000000 C.ar -ATOM 24 C27 65B 1 29.433 28.683 30.034 0.000000 C.1 -ATOM 25 N27 65B 1 28.886 27.675 30.173 0.000000 N.1 -ATOM 26 C4' 65B 1 33.986 31.266 35.658 0.000000 C.1 -ATOM 27 N4' 65B 1 33.513 30.865 36.597 0.000000 N.1 -ATOM 28 Br 65B 1 37.950 35.466 29.228 0.000000 Br -ATOM 29 H2'165B 1 36.311 31.364 30.336 0.000000 H -ATOM 30 H2'265B 1 34.988 30.495 30.708 0.000000 H -ATOM 31 H2'365B 1 36.452 29.841 31.378 0.000000 H -ATOM 32 HC3 65B 1 35.105 30.040 33.572 0.000000 H -ATOM 33 HC5 65B 1 34.409 33.940 35.317 0.000000 H -ATOM 34 H6'165B 1 36.017 35.904 32.567 0.000000 H -ATOM 35 H6'265B 1 36.427 35.597 34.254 0.000000 H -ATOM 36 H6'365B 1 34.807 36.081 33.841 0.000000 H -ATOM 37 HN5 65B 1 32.242 33.540 27.502 0.000000 H -ATOM 38 H18165B 1 36.798 35.745 26.525 0.000000 H -ATOM 39 H18265B 1 35.120 35.467 25.972 0.000000 H -ATOM 40 HC2265B 1 30.483 32.393 27.452 0.000000 H -ATOM 41 HC2365B 1 29.040 30.432 28.025 0.000000 H -ATOM 42 HC2565B 1 31.445 29.956 31.626 0.000000 H -ATOM 43 HC2665B 1 32.914 31.700 30.875 0.000000 H -BOND 1 1 2 1 C1 O17 -BOND 2 1 3 7 C1 C2 -BOND 3 1 8 8 C1 C6 -BOND 4 2 10 1 O17 C13 -BOND 5 3 4 1 C2 C2' -BOND 6 3 5 8 C2 C3 -BOND 7 4 29 1 C2' H2'1 -BOND 8 4 30 1 C2' H2'2 -BOND 9 4 31 1 C2' H2'3 -BOND 10 5 6 7 C3 C4 -BOND 11 5 32 1 C3 HC3 -BOND 12 6 7 8 C4 C5 -BOND 13 6 26 1 C4 C4' -BOND 14 7 8 7 C5 C6 -BOND 15 7 33 1 C5 HC5 -BOND 16 8 9 1 C6 C6' -BOND 17 9 34 1 C6' H6'1 -BOND 18 9 35 1 C6' H6'2 -BOND 19 9 36 1 C6' H6'3 -BOND 20 10 11 7 C13 N12 -BOND 21 10 17 8 C13 C14 -BOND 22 11 12 8 N12 C11 -BOND 23 12 13 1 C11 N5 -BOND 24 12 14 7 C11 N16 -BOND 25 13 18 1 N5 C21 -BOND 26 13 37 1 N5 HN5 -BOND 27 14 15 8 N16 C15 -BOND 28 15 16 1 C15 N18 -BOND 29 15 17 7 C15 C14 -BOND 30 16 38 1 N18 H181 -BOND 31 16 39 1 N18 H182 -BOND 32 17 28 1 C14 Br -BOND 33 18 19 7 C21 C22 -BOND 34 18 23 8 C21 C26 -BOND 35 19 20 8 C22 C23 -BOND 36 19 40 1 C22 HC22 -BOND 37 20 21 7 C23 C24 -BOND 38 20 41 1 C23 HC23 -BOND 39 21 22 8 C24 C25 -BOND 40 21 24 1 C24 C27 -BOND 41 22 23 7 C25 C26 -BOND 42 22 42 1 C25 HC25 -BOND 43 23 43 1 C26 HC26 -BOND 44 24 25 3 C27 N27 -BOND 45 26 27 3 C4' N4' diff --git a/atm/hiv-rt/ligands/ANTECHAMBER_BOND_TYPE.AC0 b/atm/hiv-rt/ligands/ANTECHAMBER_BOND_TYPE.AC0 deleted file mode 100644 index a0b20fc..0000000 --- a/atm/hiv-rt/ligands/ANTECHAMBER_BOND_TYPE.AC0 +++ /dev/null @@ -1,90 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H15 C20 N6 O1 Br1 -ATOM 1 C1 65B 1 35.702 33.153 32.341 0.000000 C.ar -ATOM 2 O17 65B 1 36.247 33.780 31.199 0.000000 O.3 -ATOM 3 C2 65B 1 35.670 31.746 32.339 0.000000 C.ar -ATOM 4 C2' 65B 1 35.931 30.787 31.189 0.000000 C.3 -ATOM 5 C3 65B 1 35.078 31.122 33.486 0.000000 C.ar -ATOM 6 C4 65B 1 34.622 31.938 34.526 0.000000 C.ar -ATOM 7 C5 65B 1 34.811 33.323 34.519 0.000000 C.ar -ATOM 8 C6 65B 1 35.313 33.953 33.417 0.000000 C.ar -ATOM 9 C6' 65B 1 35.643 35.460 33.498 0.000000 C.3 -ATOM 10 C13 65B 1 35.586 33.965 30.030 0.000000 C.ar -ATOM 11 N12 65B 1 34.385 33.521 29.837 0.000000 N.ar -ATOM 12 C11 65B 1 33.804 33.796 28.669 0.000000 C.ar -ATOM 13 N5 65B 1 32.605 33.214 28.388 0.000000 N.pl3 -ATOM 14 N16 65B 1 34.371 34.419 27.618 0.000000 N.ar -ATOM 15 C15 65B 1 35.544 34.861 27.822 0.000000 C.ar -ATOM 16 N18 65B 1 35.848 35.432 26.674 0.000000 N.pl3 -ATOM 17 C14 65B 1 36.265 34.670 28.998 0.000000 C.ar -ATOM 18 C21 65B 1 31.817 32.196 29.042 0.000000 C.ar -ATOM 19 C22 65B 1 30.699 31.775 28.318 0.000000 C.ar -ATOM 20 C23 65B 1 29.919 30.689 28.609 0.000000 C.ar -ATOM 21 C24 65B 1 30.161 29.970 29.860 0.000000 C.ar -ATOM 22 C25 65B 1 31.207 30.463 30.696 0.000000 C.ar -ATOM 23 C26 65B 1 32.044 31.497 30.257 0.000000 C.ar -ATOM 24 C27 65B 1 29.433 28.683 30.034 0.000000 C.1 -ATOM 25 N27 65B 1 28.886 27.675 30.173 0.000000 N.1 -ATOM 26 C4' 65B 1 33.986 31.266 35.658 0.000000 C.1 -ATOM 27 N4' 65B 1 33.513 30.865 36.597 0.000000 N.1 -ATOM 28 Br 65B 1 37.950 35.466 29.228 0.000000 Br -ATOM 29 H2'165B 1 36.311 31.364 30.336 0.000000 H -ATOM 30 H2'265B 1 34.988 30.495 30.708 0.000000 H -ATOM 31 H2'365B 1 36.452 29.841 31.378 0.000000 H -ATOM 32 HC3 65B 1 35.105 30.040 33.572 0.000000 H -ATOM 33 HC5 65B 1 34.409 33.940 35.317 0.000000 H -ATOM 34 H6'165B 1 36.017 35.904 32.567 0.000000 H -ATOM 35 H6'265B 1 36.427 35.597 34.254 0.000000 H -ATOM 36 H6'365B 1 34.807 36.081 33.841 0.000000 H -ATOM 37 HN5 65B 1 32.242 33.540 27.502 0.000000 H -ATOM 38 H18165B 1 36.798 35.745 26.525 0.000000 H -ATOM 39 H18265B 1 35.120 35.467 25.972 0.000000 H -ATOM 40 HC2265B 1 30.483 32.393 27.452 0.000000 H -ATOM 41 HC2365B 1 29.040 30.432 28.025 0.000000 H -ATOM 42 HC2565B 1 31.445 29.956 31.626 0.000000 H -ATOM 43 HC2665B 1 32.914 31.700 30.875 0.000000 H -BOND 1 1 2 1 C1 O17 -BOND 2 1 3 10 C1 C2 -BOND 3 1 8 10 C1 C6 -BOND 4 2 10 1 O17 C13 -BOND 5 3 4 1 C2 C2' -BOND 6 3 5 10 C2 C3 -BOND 7 4 29 1 C2' H2'1 -BOND 8 4 30 1 C2' H2'2 -BOND 9 4 31 1 C2' H2'3 -BOND 10 5 6 10 C3 C4 -BOND 11 5 32 1 C3 HC3 -BOND 12 6 7 10 C4 C5 -BOND 13 6 26 1 C4 C4' -BOND 14 7 8 10 C5 C6 -BOND 15 7 33 1 C5 HC5 -BOND 16 8 9 1 C6 C6' -BOND 17 9 34 1 C6' H6'1 -BOND 18 9 35 1 C6' H6'2 -BOND 19 9 36 1 C6' H6'3 -BOND 20 10 11 10 C13 N12 -BOND 21 10 17 10 C13 C14 -BOND 22 11 12 10 N12 C11 -BOND 23 12 13 1 C11 N5 -BOND 24 12 14 10 C11 N16 -BOND 25 13 18 1 N5 C21 -BOND 26 13 37 1 N5 HN5 -BOND 27 14 15 10 N16 C15 -BOND 28 15 16 1 C15 N18 -BOND 29 15 17 10 C15 C14 -BOND 30 16 38 1 N18 H181 -BOND 31 16 39 1 N18 H182 -BOND 32 17 28 1 C14 Br -BOND 33 18 19 10 C21 C22 -BOND 34 18 23 10 C21 C26 -BOND 35 19 20 10 C22 C23 -BOND 36 19 40 1 C22 HC22 -BOND 37 20 21 10 C23 C24 -BOND 38 20 41 1 C23 HC23 -BOND 39 21 22 10 C24 C25 -BOND 40 21 24 1 C24 C27 -BOND 41 22 23 10 C25 C26 -BOND 42 22 42 1 C25 HC25 -BOND 43 23 43 1 C26 HC26 -BOND 44 24 25 3 C27 N27 -BOND 45 26 27 3 C4' N4' diff --git a/atm/hiv-rt/ligands/ATOMTYPE.INF b/atm/hiv-rt/ligands/ATOMTYPE.INF deleted file mode 100644 index c90c6eb..0000000 --- a/atm/hiv-rt/ligands/ATOMTYPE.INF +++ /dev/null @@ -1,258 +0,0 @@ -==================================================================================== --------------------------------ring property (I)------------------------------------ - - Ring 1 - - 1 1 1 C1 - 1 2 3 C2 - 1 3 5 C3 - 1 4 6 C4 - 1 5 7 C5 - 1 6 8 C6 - - Ring 2 - - 2 1 10 C13 - 2 2 11 N12 - 2 3 12 C11 - 2 4 14 N16 - 2 5 15 C15 - 2 6 17 C14 - - Ring 3 - - 3 1 18 C21 - 3 2 19 C22 - 3 3 20 C23 - 3 4 21 C24 - 3 5 22 C25 - 3 6 23 C26 - -==================================================================================== --------------------------------ring property (II)------------------------------------ -atom[ 1] (C1 ) belongs to one member of 6-membered ring (No 1) -atom[ 3] (C2 ) belongs to one member of 6-membered ring (No 1) -atom[ 5] (C3 ) belongs to one member of 6-membered ring (No 1) -atom[ 6] (C4 ) belongs to one member of 6-membered ring (No 1) -atom[ 7] (C5 ) belongs to one member of 6-membered ring (No 1) -atom[ 8] (C6 ) belongs to one member of 6-membered ring (No 1) -atom[10] (C13 ) belongs to one member of 6-membered ring (No 2) -atom[11] (N12 ) belongs to one member of 6-membered ring (No 2) -atom[12] (C11 ) belongs to one member of 6-membered ring (No 2) -atom[14] (N16 ) belongs to one member of 6-membered ring (No 2) -atom[15] (C15 ) belongs to one member of 6-membered ring (No 2) -atom[17] (C14 ) belongs to one member of 6-membered ring (No 2) -atom[18] (C21 ) belongs to one member of 6-membered ring (No 3) -atom[19] (C22 ) belongs to one member of 6-membered ring (No 3) -atom[20] (C23 ) belongs to one member of 6-membered ring (No 3) -atom[21] (C24 ) belongs to one member of 6-membered ring (No 3) -atom[22] (C25 ) belongs to one member of 6-membered ring (No 3) -atom[23] (C26 ) belongs to one member of 6-membered ring (No 3) - -==================================================================================== --------------------------------ring property (III)----------------------------------- -atom[ 1] (C1 ) involves in 1 6-member of ring(s) -atom[ 2] (O17 ) is not in any ring (nr[2]=1) -atom[ 3] (C2 ) involves in 1 6-member of ring(s) -atom[ 4] (C2' ) is not in any ring (nr[4]=1) -atom[ 5] (C3 ) involves in 1 6-member of ring(s) -atom[ 6] (C4 ) involves in 1 6-member of ring(s) -atom[ 7] (C5 ) involves in 1 6-member of ring(s) -atom[ 8] (C6 ) involves in 1 6-member of ring(s) -atom[ 9] (C6' ) is not in any ring (nr[9]=1) -atom[10] (C13 ) involves in 1 6-member of ring(s) -atom[11] (N12 ) involves in 1 6-member of ring(s) -atom[12] (C11 ) involves in 1 6-member of ring(s) -atom[13] (N5 ) is not in any ring (nr[13]=1) -atom[14] (N16 ) involves in 1 6-member of ring(s) -atom[15] (C15 ) involves in 1 6-member of ring(s) -atom[16] (N18 ) is not in any ring (nr[16]=1) -atom[17] (C14 ) involves in 1 6-member of ring(s) -atom[18] (C21 ) involves in 1 6-member of ring(s) -atom[19] (C22 ) involves in 1 6-member of ring(s) -atom[20] (C23 ) involves in 1 6-member of ring(s) -atom[21] (C24 ) involves in 1 6-member of ring(s) -atom[22] (C25 ) involves in 1 6-member of ring(s) -atom[23] (C26 ) involves in 1 6-member of ring(s) -atom[24] (C27 ) is not in any ring (nr[24]=1) -atom[25] (N27 ) is not in any ring (nr[25]=1) -atom[26] (C4' ) is not in any ring (nr[26]=1) -atom[27] (N4' ) is not in any ring (nr[27]=1) -atom[28] (Br ) is not in any ring (nr[28]=1) -atom[29] (H2'1) is not in any ring (nr[29]=1) -atom[30] (H2'2) is not in any ring (nr[30]=1) -atom[31] (H2'3) is not in any ring (nr[31]=1) -atom[32] (HC3 ) is not in any ring (nr[32]=1) -atom[33] (HC5 ) is not in any ring (nr[33]=1) -atom[34] (H6'1) is not in any ring (nr[34]=1) -atom[35] (H6'2) is not in any ring (nr[35]=1) -atom[36] (H6'3) is not in any ring (nr[36]=1) -atom[37] (HN5 ) is not in any ring (nr[37]=1) -atom[38] (H181) is not in any ring (nr[38]=1) -atom[39] (H182) is not in any ring (nr[39]=1) -atom[40] (HC22) is not in any ring (nr[40]=1) -atom[41] (HC23) is not in any ring (nr[41]=1) -atom[42] (HC25) is not in any ring (nr[42]=1) -atom[43] (HC26) is not in any ring (nr[43]=1) - -==================================================================================== --------------------------------aromatic property------------------------------------ -atom[ 1] (C1 ) is in 1 pure aromatic ring(s) (AR1) -atom[ 3] (C2 ) is in 1 pure aromatic ring(s) (AR1) -atom[ 5] (C3 ) is in 1 pure aromatic ring(s) (AR1) -atom[ 6] (C4 ) is in 1 pure aromatic ring(s) (AR1) -atom[ 7] (C5 ) is in 1 pure aromatic ring(s) (AR1) -atom[ 8] (C6 ) is in 1 pure aromatic ring(s) (AR1) -atom[10] (C13 ) is in 1 pure aromatic ring(s) (AR1) -atom[11] (N12 ) is in 1 pure aromatic ring(s) (AR1) -atom[12] (C11 ) is in 1 pure aromatic ring(s) (AR1) -atom[14] (N16 ) is in 1 pure aromatic ring(s) (AR1) -atom[15] (C15 ) is in 1 pure aromatic ring(s) (AR1) -atom[17] (C14 ) is in 1 pure aromatic ring(s) (AR1) -atom[18] (C21 ) is in 1 pure aromatic ring(s) (AR1) -atom[19] (C22 ) is in 1 pure aromatic ring(s) (AR1) -atom[20] (C23 ) is in 1 pure aromatic ring(s) (AR1) -atom[21] (C24 ) is in 1 pure aromatic ring(s) (AR1) -atom[22] (C25 ) is in 1 pure aromatic ring(s) (AR1) -atom[23] (C26 ) is in 1 pure aromatic ring(s) (AR1) - -==================================================================================== --------------------------------electronic property---------------------------------- -atom [ 1] (C1 ) is not an electron-withdrew atom -atom [ 2] (O17 ) is an electron-withdrew atom -atom [ 3] (C2 ) is not an electron-withdrew atom -atom [ 4] (C2' ) is not an electron-withdrew atom -atom [ 5] (C3 ) is not an electron-withdrew atom -atom [ 6] (C4 ) is not an electron-withdrew atom -atom [ 7] (C5 ) is not an electron-withdrew atom -atom [ 8] (C6 ) is not an electron-withdrew atom -atom [ 9] (C6' ) is not an electron-withdrew atom -atom [10] (C13 ) is not an electron-withdrew atom -atom [11] (N12 ) is an electron-withdrew atom -atom [12] (C11 ) is not an electron-withdrew atom -atom [13] (N5 ) is an electron-withdrew atom -atom [14] (N16 ) is an electron-withdrew atom -atom [15] (C15 ) is not an electron-withdrew atom -atom [16] (N18 ) is an electron-withdrew atom -atom [17] (C14 ) is not an electron-withdrew atom -atom [18] (C21 ) is not an electron-withdrew atom -atom [19] (C22 ) is not an electron-withdrew atom -atom [20] (C23 ) is not an electron-withdrew atom -atom [21] (C24 ) is not an electron-withdrew atom -atom [22] (C25 ) is not an electron-withdrew atom -atom [23] (C26 ) is not an electron-withdrew atom -atom [24] (C27 ) is not an electron-withdrew atom -atom [25] (N27 ) is an electron-withdrew atom -atom [26] (C4' ) is not an electron-withdrew atom -atom [27] (N4' ) is an electron-withdrew atom -atom [28] (Br ) is an electron-withdrew atom -atom [29] (H2'1) is not an electron-withdrew atom -atom [30] (H2'2) is not an electron-withdrew atom -atom [31] (H2'3) is not an electron-withdrew atom -atom [32] (HC3 ) is not an electron-withdrew atom -atom [33] (HC5 ) is not an electron-withdrew atom -atom [34] (H6'1) is not an electron-withdrew atom -atom [35] (H6'2) is not an electron-withdrew atom -atom [36] (H6'3) is not an electron-withdrew atom -atom [37] (HN5 ) is not an electron-withdrew atom -atom [38] (H181) is not an electron-withdrew atom -atom [39] (H182) is not an electron-withdrew atom -atom [40] (HC22) is not an electron-withdrew atom -atom [41] (HC23) is not an electron-withdrew atom -atom [42] (HC25) is not an electron-withdrew atom -atom [43] (HC26) is not an electron-withdrew atom - -==================================================================================== ---------------------------------connectivity property------------------------------- -atom[ 1] (C1 ) 2 O17 -atom[ 1] (C1 ) 3 C2 -atom[ 1] (C1 ) 8 C6 -atom[ 2] (O17 ) 1 C1 -atom[ 2] (O17 ) 10 C13 -atom[ 3] (C2 ) 1 C1 -atom[ 3] (C2 ) 4 C2' -atom[ 3] (C2 ) 5 C3 -atom[ 4] (C2' ) 3 C2 -atom[ 4] (C2' ) 29 H2'1 -atom[ 4] (C2' ) 30 H2'2 -atom[ 4] (C2' ) 31 H2'3 -atom[ 5] (C3 ) 3 C2 -atom[ 5] (C3 ) 6 C4 -atom[ 5] (C3 ) 32 HC3 -atom[ 6] (C4 ) 5 C3 -atom[ 6] (C4 ) 7 C5 -atom[ 6] (C4 ) 26 C4' -atom[ 7] (C5 ) 6 C4 -atom[ 7] (C5 ) 8 C6 -atom[ 7] (C5 ) 33 HC5 -atom[ 8] (C6 ) 1 C1 -atom[ 8] (C6 ) 7 C5 -atom[ 8] (C6 ) 9 C6' -atom[ 9] (C6' ) 8 C6 -atom[ 9] (C6' ) 34 H6'1 -atom[ 9] (C6' ) 35 H6'2 -atom[ 9] (C6' ) 36 H6'3 -atom[10] (C13 ) 2 O17 -atom[10] (C13 ) 11 N12 -atom[10] (C13 ) 17 C14 -atom[11] (N12 ) 10 C13 -atom[11] (N12 ) 12 C11 -atom[12] (C11 ) 11 N12 -atom[12] (C11 ) 13 N5 -atom[12] (C11 ) 14 N16 -atom[13] (N5 ) 12 C11 -atom[13] (N5 ) 18 C21 -atom[13] (N5 ) 37 HN5 -atom[14] (N16 ) 12 C11 -atom[14] (N16 ) 15 C15 -atom[15] (C15 ) 14 N16 -atom[15] (C15 ) 16 N18 -atom[15] (C15 ) 17 C14 -atom[16] (N18 ) 15 C15 -atom[16] (N18 ) 38 H181 -atom[16] (N18 ) 39 H182 -atom[17] (C14 ) 10 C13 -atom[17] (C14 ) 15 C15 -atom[17] (C14 ) 28 Br -atom[18] (C21 ) 13 N5 -atom[18] (C21 ) 19 C22 -atom[18] (C21 ) 23 C26 -atom[19] (C22 ) 18 C21 -atom[19] (C22 ) 20 C23 -atom[19] (C22 ) 40 HC22 -atom[20] (C23 ) 19 C22 -atom[20] (C23 ) 21 C24 -atom[20] (C23 ) 41 HC23 -atom[21] (C24 ) 20 C23 -atom[21] (C24 ) 22 C25 -atom[21] (C24 ) 24 C27 -atom[22] (C25 ) 21 C24 -atom[22] (C25 ) 23 C26 -atom[22] (C25 ) 42 HC25 -atom[23] (C26 ) 18 C21 -atom[23] (C26 ) 22 C25 -atom[23] (C26 ) 43 HC26 -atom[24] (C27 ) 21 C24 -atom[24] (C27 ) 25 N27 -atom[25] (N27 ) 24 C27 -atom[26] (C4' ) 6 C4 -atom[26] (C4' ) 27 N4' -atom[27] (N4' ) 26 C4' -atom[28] (Br ) 17 C14 -atom[29] (H2'1) 4 C2' -atom[30] (H2'2) 4 C2' -atom[31] (H2'3) 4 C2' -atom[32] (HC3 ) 5 C3 -atom[33] (HC5 ) 7 C5 -atom[34] (H6'1) 9 C6' -atom[35] (H6'2) 9 C6' -atom[36] (H6'3) 9 C6' -atom[37] (HN5 ) 13 N5 -atom[38] (H181) 16 N18 -atom[39] (H182) 16 N18 -atom[40] (HC22) 19 C22 -atom[41] (HC23) 20 C23 -atom[42] (HC25) 22 C25 -atom[43] (HC26) 23 C26 -----------------------------------------END----------------------------------------- - diff --git a/atm/hiv-rt/ligands/sqm.in b/atm/hiv-rt/ligands/sqm.in deleted file mode 100644 index abea254..0000000 --- a/atm/hiv-rt/ligands/sqm.in +++ /dev/null @@ -1,49 +0,0 @@ -Run semi-empirical minimization - &qmmm - qm_theory='AM1', grms_tol=0.0005, - scfconv=1.d-10, ndiis_attempts=700, qmcharge=0, - / - 6 C1 35.7020 33.1530 32.3410 - 8 O17 36.2470 33.7800 31.1990 - 6 C2 35.6700 31.7460 32.3390 - 6 C2' 35.9310 30.7870 31.1890 - 6 C3 35.0780 31.1220 33.4860 - 6 C4 34.6220 31.9380 34.5260 - 6 C5 34.8110 33.3230 34.5190 - 6 C6 35.3130 33.9530 33.4170 - 6 C6' 35.6430 35.4600 33.4980 - 6 C13 35.5860 33.9650 30.0300 - 7 N12 34.3850 33.5210 29.8370 - 6 C11 33.8040 33.7960 28.6690 - 7 N5 32.6050 33.2140 28.3880 - 7 N16 34.3710 34.4190 27.6180 - 6 C15 35.5440 34.8610 27.8220 - 7 N18 35.8480 35.4320 26.6740 - 6 C14 36.2650 34.6700 28.9980 - 6 C21 31.8170 32.1960 29.0420 - 6 C22 30.6990 31.7750 28.3180 - 6 C23 29.9190 30.6890 28.6090 - 6 C24 30.1610 29.9700 29.8600 - 6 C25 31.2070 30.4630 30.6960 - 6 C26 32.0440 31.4970 30.2570 - 6 C27 29.4330 28.6830 30.0340 - 7 N27 28.8860 27.6750 30.1730 - 6 C4' 33.9860 31.2660 35.6580 - 7 N4' 33.5130 30.8650 36.5970 - 35 Br 37.9500 35.4660 29.2280 - 1 H2'1 36.3110 31.3640 30.3360 - 1 H2'2 34.9880 30.4950 30.7080 - 1 H2'3 36.4520 29.8410 31.3780 - 1 HC3 35.1050 30.0400 33.5720 - 1 HC5 34.4090 33.9400 35.3170 - 1 H6'1 36.0170 35.9040 32.5670 - 1 H6'2 36.4270 35.5970 34.2540 - 1 H6'3 34.8070 36.0810 33.8410 - 1 HN5 32.2420 33.5400 27.5020 - 1 H181 36.7980 35.7450 26.5250 - 1 H182 35.1200 35.4670 25.9720 - 1 HC22 30.4830 32.3930 27.4520 - 1 HC23 29.0400 30.4320 28.0250 - 1 HC25 31.4450 29.9560 31.6260 - 1 HC26 32.9140 31.7000 30.8750 - diff --git a/atm/hiv-rt/ligands/sqm.out b/atm/hiv-rt/ligands/sqm.out deleted file mode 100644 index 10d8ee7..0000000 --- a/atm/hiv-rt/ligands/sqm.out +++ /dev/null @@ -1,249 +0,0 @@ - -------------------------------------------------------- - AMBER SQM VERSION 19 - - By - Ross C. Walker, Michael F. Crowley, Scott Brozell, - Tim Giese, Andreas W. Goetz, - Tai-Sung Lee and David A. Case - - -------------------------------------------------------- - - --------------------------------------------------------------------------------- - QM CALCULATION INFO --------------------------------------------------------------------------------- - -| QMMM: Citation for AMBER QMMM Run: -| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 - -QMMM: SINGLET STATE CALCULATION -QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 69 - -| QMMM: *** Selected Hamiltonian *** -| QMMM: AM1 - -| QMMM: *** Parameter sets in use *** -| QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) -| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) -| QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) -| QMMM: Br: M.J.S.DEWAR et al. THEOCHEM, 180, 1, (1988) -| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) - -| QMMM: *** SCF convergence criteria *** -| QMMM: Energy change : 0.1D-09 kcal/mol -| QMMM: Error matrix |FP-PF| : 0.1D+00 au -| QMMM: Density matrix change : 0.5D-06 -| QMMM: Maximum number of SCF cycles : 1000 - -| QMMM: *** Diagonalization Routine Information *** -| QMMM: Pseudo diagonalizations are allowed. -| QMMM: Auto diagonalization routine selection is in use. -| QMMM: -| QMMM: Timing diagonalization routines: -| QMMM: norbs = 127 -| QMMM: diag iterations used for timing = 10 -| QMMM: -| QMMM: Internal diag routine = 0.133731 seconds -| QMMM: Dspev diag routine = 0.071181 seconds -| QMMM: Dspevd diag routine = 0.056381 seconds -| QMMM: Dspevx diag routine = 0.210996 seconds -| QMMM: Dsyev diag routine = 0.065284 seconds -| QMMM: Dsyevd diag routine = 0.051676 seconds -| QMMM: Dsyevr diag routine = 0.056859 seconds -| QMMM: -| QMMM: Pseudo diag routine = 0.031126 seconds -| QMMM: -| QMMM: Using dsyevd routine (diag_routine=6). - - QMMM: QM Region Cartesian Coordinates (*=link atom) - QMMM: QM_NO. MM_NO. ATOM X Y Z - QMMM: 1 1 C 35.7020 33.1530 32.3410 - QMMM: 2 2 O 36.2470 33.7800 31.1990 - QMMM: 3 3 C 35.6700 31.7460 32.3390 - QMMM: 4 4 C 35.9310 30.7870 31.1890 - QMMM: 5 5 C 35.0780 31.1220 33.4860 - QMMM: 6 6 C 34.6220 31.9380 34.5260 - QMMM: 7 7 C 34.8110 33.3230 34.5190 - QMMM: 8 8 C 35.3130 33.9530 33.4170 - QMMM: 9 9 C 35.6430 35.4600 33.4980 - QMMM: 10 10 C 35.5860 33.9650 30.0300 - QMMM: 11 11 N 34.3850 33.5210 29.8370 - QMMM: 12 12 C 33.8040 33.7960 28.6690 - QMMM: 13 13 N 32.6050 33.2140 28.3880 - QMMM: 14 14 N 34.3710 34.4190 27.6180 - QMMM: 15 15 C 35.5440 34.8610 27.8220 - QMMM: 16 16 N 35.8480 35.4320 26.6740 - QMMM: 17 17 C 36.2650 34.6700 28.9980 - QMMM: 18 18 C 31.8170 32.1960 29.0420 - QMMM: 19 19 C 30.6990 31.7750 28.3180 - QMMM: 20 20 C 29.9190 30.6890 28.6090 - QMMM: 21 21 C 30.1610 29.9700 29.8600 - QMMM: 22 22 C 31.2070 30.4630 30.6960 - QMMM: 23 23 C 32.0440 31.4970 30.2570 - QMMM: 24 24 C 29.4330 28.6830 30.0340 - QMMM: 25 25 N 28.8860 27.6750 30.1730 - QMMM: 26 26 C 33.9860 31.2660 35.6580 - QMMM: 27 27 N 33.5130 30.8650 36.5970 - QMMM: 28 28 Br 37.9500 35.4660 29.2280 - QMMM: 29 29 H 36.3110 31.3640 30.3360 - QMMM: 30 30 H 34.9880 30.4950 30.7080 - QMMM: 31 31 H 36.4520 29.8410 31.3780 - QMMM: 32 32 H 35.1050 30.0400 33.5720 - QMMM: 33 33 H 34.4090 33.9400 35.3170 - QMMM: 34 34 H 36.0170 35.9040 32.5670 - QMMM: 35 35 H 36.4270 35.5970 34.2540 - QMMM: 36 36 H 34.8070 36.0810 33.8410 - QMMM: 37 37 H 32.2420 33.5400 27.5020 - QMMM: 38 38 H 36.7980 35.7450 26.5250 - QMMM: 39 39 H 35.1200 35.4670 25.9720 - QMMM: 40 40 H 30.4830 32.3930 27.4520 - QMMM: 41 41 H 29.0400 30.4320 28.0250 - QMMM: 42 42 H 31.4450 29.9560 31.6260 - QMMM: 43 43 H 32.9140 31.7000 30.8750 - --------------------------------------------------------------------------------- - RESULTS --------------------------------------------------------------------------------- - - iter sqm energy rms gradient - ---- ------------------- ----------------------- -xmin 10 145.3780 kcal/mol 0.4836 kcal/(mol*A) -xmin 20 144.9046 kcal/mol 0.4440 kcal/(mol*A) -xmin 30 144.2185 kcal/mol 0.5567 kcal/(mol*A) -xmin 40 143.9466 kcal/mol 0.2317 kcal/(mol*A) -xmin 50 143.8627 kcal/mol 0.1278 kcal/(mol*A) -xmin 60 143.8116 kcal/mol 0.0946 kcal/(mol*A) -xmin 70 143.7923 kcal/mol 0.0975 kcal/(mol*A) -xmin 80 143.7807 kcal/mol 0.0480 kcal/(mol*A) -xmin 90 143.7799 kcal/mol 0.0063 kcal/(mol*A) -xmin 100 143.7797 kcal/mol 0.0043 kcal/(mol*A) -xmin 110 143.7797 kcal/mol 0.0014 kcal/(mol*A) -xmin 120 143.7797 kcal/mol 0.0020 kcal/(mol*A) -xmin 130 143.7797 kcal/mol 0.0018 kcal/(mol*A) -xmin 140 143.7797 kcal/mol 0.0009 kcal/(mol*A) - ... geometry converged ! - - Final MO eigenvalues (eV): - -41.6301 -40.7727 -40.1748 -38.8753 -37.7160 -36.6838 -36.4577 -35.3242 - -34.8481 -33.5790 -32.5652 -32.5364 -32.0958 -31.0508 -29.3812 -28.1987 - -27.8354 -25.5224 -25.2091 -24.2171 -23.6055 -23.1438 -22.1785 -20.4939 - -20.0768 -19.8353 -19.0566 -18.5550 -18.0459 -17.8455 -17.0248 -16.7020 - -16.5391 -16.2608 -16.1971 -15.9107 -15.6746 -15.2971 -15.1063 -14.8697 - -14.7471 -14.6789 -14.5890 -14.5118 -14.3712 -14.2680 -14.1210 -13.9817 - -13.8444 -13.5537 -13.3063 -13.2712 -13.0159 -12.8699 -12.7976 -12.5599 - -12.5008 -12.3185 -12.2906 -12.0284 -11.7678 -11.3392 -10.7557 -10.4651 - -10.2781 -9.8156 -9.7997 -9.6707 -9.0679 -0.7307 -0.6095 -0.2289 - -0.0808 -0.0102 0.0147 0.5878 1.0255 1.4166 1.6299 1.6719 - 1.7587 1.7927 1.9807 2.1971 2.6328 2.7166 2.8113 2.8802 - 2.9150 3.1093 3.2932 3.3670 3.4080 3.4528 3.5197 3.6828 - 3.7856 3.8401 3.8932 4.0716 4.0830 4.1316 4.1556 4.2681 - 4.3377 4.3588 4.4632 4.5460 4.6456 4.6587 4.7715 4.7984 - 4.8242 4.8832 4.9659 5.0342 5.1166 5.1443 5.2920 5.4094 - 5.5338 5.6205 5.8605 6.0028 6.5735 6.6233 6.6595 - - Heat of formation = 143.77965297 kcal/mol ( 6.23475361 eV) - - Total SCF energy = -107905.34367382 kcal/mol ( -4679.12682337 eV) - Electronic energy = -813029.63233036 kcal/mol ( -35255.61043885 eV) - Core-core repulsion = 705124.28865655 kcal/mol ( 30576.48361548 eV) - - Atomic Charges for Step 1 : - Atom Element Mulliken Charge - 1 C 0.068 - 2 O -0.138 - 3 C -0.048 - 4 C -0.186 - 5 C -0.096 - 6 C -0.003 - 7 C -0.100 - 8 C -0.056 - 9 C -0.181 - 10 C 0.242 - 11 N -0.297 - 12 C 0.229 - 13 N -0.235 - 14 N -0.315 - 15 C 0.254 - 16 N -0.362 - 17 C -0.416 - 18 C 0.077 - 19 C -0.175 - 20 C -0.076 - 21 C -0.026 - 22 C -0.079 - 23 C -0.115 - 24 C -0.096 - 25 N -0.035 - 26 C -0.099 - 27 N -0.032 - 28 Br 0.091 - 29 H 0.100 - 30 H 0.099 - 31 H 0.088 - 32 H 0.151 - 33 H 0.149 - 34 H 0.094 - 35 H 0.100 - 36 H 0.087 - 37 H 0.243 - 38 H 0.248 - 39 H 0.246 - 40 H 0.140 - 41 H 0.147 - 42 H 0.150 - 43 H 0.164 - Total Mulliken Charge = -0.000 - - X Y Z TOTAL - QM DIPOLE 2.608 4.146 -5.774 7.572 - - Final Structure - - QMMM: QM Region Cartesian Coordinates (*=link atom) - QMMM: QM_NO. MM_NO. ATOM X Y Z - QMMM: 1 1 C 35.6286 32.8721 32.0933 - QMMM: 2 2 O 36.3000 33.5940 31.0979 - QMMM: 3 3 C 35.7043 31.4689 32.0885 - QMMM: 4 4 C 36.3391 30.7413 30.9669 - QMMM: 5 5 C 35.1650 30.7726 33.1744 - QMMM: 6 6 C 34.5620 31.4669 34.2306 - QMMM: 7 7 C 34.4907 32.8656 34.2147 - QMMM: 8 8 C 35.0224 33.5862 33.1416 - QMMM: 9 9 C 34.9670 35.0651 33.1251 - QMMM: 10 10 C 35.6109 33.9106 29.9384 - QMMM: 11 11 N 34.3488 33.4516 29.7646 - QMMM: 12 12 C 33.7389 33.8108 28.5740 - QMMM: 13 13 N 32.3990 33.4387 28.3472 - QMMM: 14 14 N 34.3206 34.5581 27.5703 - QMMM: 15 15 C 35.5993 35.0098 27.7883 - QMMM: 16 16 N 36.1883 35.7579 26.8015 - QMMM: 17 17 C 36.3157 34.7044 29.0008 - QMMM: 18 18 C 31.7522 32.4111 29.0672 - QMMM: 19 19 C 31.1273 31.3590 28.3563 - QMMM: 20 20 C 30.4104 30.3803 29.0319 - QMMM: 21 21 C 30.3040 30.4214 30.4289 - QMMM: 22 22 C 30.9177 31.4604 31.1401 - QMMM: 23 23 C 31.6301 32.4508 30.4715 - QMMM: 24 24 C 29.5748 29.4151 31.1168 - QMMM: 25 25 N 28.9768 28.5903 31.6789 - QMMM: 26 26 C 34.0189 30.7466 35.3301 - QMMM: 27 27 N 33.5757 30.1583 36.2306 - QMMM: 28 28 Br 38.0458 35.3247 29.2759 - QMMM: 29 29 H 37.3016 31.2342 30.6790 - QMMM: 30 30 H 35.6607 30.7528 30.0762 - QMMM: 31 31 H 36.5480 29.6784 31.2406 - QMMM: 32 32 H 35.2158 29.6729 33.1962 - QMMM: 33 33 H 34.0153 33.4026 35.0500 - QMMM: 34 34 H 34.7251 35.4338 32.0966 - QMMM: 35 35 H 35.9631 35.4851 33.4169 - QMMM: 36 36 H 34.1958 35.4493 33.8361 - QMMM: 37 37 H 32.0901 33.5406 27.3999 - QMMM: 38 38 H 37.1014 36.1143 26.9395 - QMMM: 39 39 H 35.6909 35.9887 25.9773 - QMMM: 40 40 H 31.1997 31.3060 27.2586 - QMMM: 41 41 H 29.9285 29.5672 28.4670 - QMMM: 42 42 H 30.8334 31.4995 32.2376 - QMMM: 43 43 H 32.0943 33.2622 31.0540 - - --------- Calculation Completed ---------- - diff --git a/atm/hiv-rt/ligands/sqm.pdb b/atm/hiv-rt/ligands/sqm.pdb deleted file mode 100644 index e133c67..0000000 --- a/atm/hiv-rt/ligands/sqm.pdb +++ /dev/null @@ -1,43 +0,0 @@ -ATOM 1 C1 65B 1 35.629 32.872 32.093 1.00 0.00 C -ATOM 2 O17 65B 1 36.300 33.594 31.098 1.00 0.00 O -ATOM 3 C2 65B 1 35.704 31.469 32.089 1.00 0.00 C -ATOM 4 C2' 65B 1 36.339 30.741 30.967 1.00 0.00 C -ATOM 5 C3 65B 1 35.165 30.773 33.174 1.00 0.00 C -ATOM 6 C4 65B 1 34.562 31.467 34.231 1.00 0.00 C -ATOM 7 C5 65B 1 34.491 32.866 34.215 1.00 0.00 C -ATOM 8 C6 65B 1 35.022 33.586 33.142 1.00 0.00 C -ATOM 9 C6' 65B 1 34.967 35.065 33.125 1.00 0.00 C -ATOM 10 C13 65B 1 35.611 33.911 29.938 1.00 0.00 C -ATOM 11 N12 65B 1 34.349 33.452 29.765 1.00 0.00 N -ATOM 12 C11 65B 1 33.739 33.811 28.574 1.00 0.00 C -ATOM 13 N5 65B 1 32.399 33.439 28.347 1.00 0.00 N -ATOM 14 N16 65B 1 34.321 34.558 27.570 1.00 0.00 N -ATOM 15 C15 65B 1 35.599 35.010 27.788 1.00 0.00 C -ATOM 16 N18 65B 1 36.188 35.758 26.802 1.00 0.00 N -ATOM 17 C14 65B 1 36.316 34.704 29.001 1.00 0.00 C -ATOM 18 C21 65B 1 31.752 32.411 29.067 1.00 0.00 C -ATOM 19 C22 65B 1 31.127 31.359 28.356 1.00 0.00 C -ATOM 20 C23 65B 1 30.410 30.380 29.032 1.00 0.00 C -ATOM 21 C24 65B 1 30.304 30.421 30.429 1.00 0.00 C -ATOM 22 C25 65B 1 30.918 31.460 31.140 1.00 0.00 C -ATOM 23 C26 65B 1 31.630 32.451 30.471 1.00 0.00 C -ATOM 24 C27 65B 1 29.575 29.415 31.117 1.00 0.00 C -ATOM 25 N27 65B 1 28.977 28.590 31.679 1.00 0.00 N -ATOM 26 C4' 65B 1 34.019 30.747 35.330 1.00 0.00 C -ATOM 27 N4' 65B 1 33.576 30.158 36.231 1.00 0.00 N -ATOM 28 Br 65B 1 38.046 35.325 29.276 1.00 0.00 Br -ATOM 29 H2'1 65B 1 37.302 31.234 30.679 1.00 0.00 H -ATOM 30 H2'2 65B 1 35.661 30.753 30.076 1.00 0.00 H -ATOM 31 H2'3 65B 1 36.548 29.678 31.241 1.00 0.00 H -ATOM 32 HC3 65B 1 35.216 29.673 33.196 1.00 0.00 H -ATOM 33 HC5 65B 1 34.015 33.403 35.050 1.00 0.00 H -ATOM 34 H6'1 65B 1 34.725 35.434 32.097 1.00 0.00 H -ATOM 35 H6'2 65B 1 35.963 35.485 33.417 1.00 0.00 H -ATOM 36 H6'3 65B 1 34.196 35.449 33.836 1.00 0.00 H -ATOM 37 HN5 65B 1 32.090 33.541 27.400 1.00 0.00 H -ATOM 38 H181 65B 1 37.101 36.114 26.939 1.00 0.00 H -ATOM 39 H182 65B 1 35.691 35.989 25.977 1.00 0.00 H -ATOM 40 HC22 65B 1 31.200 31.306 27.259 1.00 0.00 H -ATOM 41 HC23 65B 1 29.928 29.567 28.467 1.00 0.00 H -ATOM 42 HC25 65B 1 30.833 31.500 32.238 1.00 0.00 H -ATOM 43 HC26 65B 1 32.094 33.262 31.054 1.00 0.00 H diff --git a/atm/hiv-rt/ligands/tmc-125-p.frcmod b/atm/hiv-rt/ligands/tmc-125-p.frcmod deleted file mode 100644 index 650c559..0000000 --- a/atm/hiv-rt/ligands/tmc-125-p.frcmod +++ /dev/null @@ -1,47 +0,0 @@ -Remark line goes here -MASS -nu 14.010 0.530 same as nh -nv 14.010 0.530 same as nh - -BOND -ca-nu 417.90 1.386 same as ca-nh, penalty score= 0.0 -hn-nu 404.60 1.012 same as hn-nh, penalty score= 0.0 -ca-nv 417.90 1.386 same as ca-nh, penalty score= 0.0 -hn-nv 404.60 1.012 same as hn-nh, penalty score= 0.0 - -ANGLE -nb-ca-nu 72.700 116.940 same as nb-ca-nh, penalty score= 0.0 -ca-nu-ca 63.300 127.460 same as ca-nh-ca, penalty score= 0.0 -ca-nu-hn 48.400 116.070 same as ca-nh-hn, penalty score= 0.0 -ca-ca-nu 68.300 120.950 same as ca-ca-nh, penalty score= 0.0 -nb-ca-nv 72.700 116.940 same as nb-ca-nh, penalty score= 0.0 -ca-nv-hn 48.400 116.070 same as ca-nh-hn, penalty score= 0.0 -ca-ca-nv 68.300 120.950 same as ca-ca-nh, penalty score= 0.0 -hn-nv-hn 40.100 115.120 same as hn-nh-hn, penalty score= 0.0 - -DIHE -ca-ca-cg-n1 2 0.000 180.000 2.000 same as X -c1-ca-X , penalty score= 97.0 -nb-ca-nu-ca 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0 -nb-ca-nu-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0 -ca-ca-nu-ca 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0 -nb-ca-nv-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0 -ca-ca-nv-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0 -ca-ca-nu-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0 - -IMPROPER -ca-ca-ca-os 1.1 180.0 2.0 Using the default value -ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0) -ca-ca-ca-cg 1.1 180.0 2.0 Using the default value -ca-nb-ca-os 1.1 180.0 2.0 Using the default value -nb-nb-ca-nu 1.1 180.0 2.0 Using the default value -ca-ca-nu-hn 1.1 180.0 2.0 Using the default value -ca-nb-ca-nv 1.1 180.0 2.0 Using the default value -ca-hn-nv-hn 1.1 180.0 2.0 Using the default value -ca-ca-ca-nu 1.1 180.0 2.0 Using the default value - -NONBON - nu 1.8240 0.1700 same as nh - nv 1.8240 0.1700 same as nh - - - diff --git a/atm/hiv-rt/ligands/tmc-125-p.mol2 b/atm/hiv-rt/ligands/tmc-125-p.mol2 deleted file mode 100644 index 31dfb80..0000000 --- a/atm/hiv-rt/ligands/tmc-125-p.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -tmc-125 - 43 45 1 0 0 -SMALL -bcc - - -@ATOM - 1 C1 35.7020 33.1530 32.3410 ca 1 65B 0.113100 - 2 O17 36.2470 33.7800 31.1990 os 1 65B -0.353400 - 3 C2 35.6700 31.7460 32.3390 ca 1 65B -0.059300 - 4 C2' 35.9310 30.7870 31.1890 c3 1 65B -0.058300 - 5 C3 35.0780 31.1220 33.4860 ca 1 65B -0.098000 - 6 C4 34.6220 31.9380 34.5260 ca 1 65B -0.007000 - 7 C5 34.8110 33.3230 34.5190 ca 1 65B -0.098000 - 8 C6 35.3130 33.9530 33.4170 ca 1 65B -0.059300 - 9 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29.2280 br 1 65B -0.049100 - 29 H2'1 36.3110 31.3640 30.3360 hc 1 65B 0.055367 - 30 H2'2 34.9880 30.4950 30.7080 hc 1 65B 0.055367 - 31 H2'3 36.4520 29.8410 31.3780 hc 1 65B 0.055367 - 32 HC3 35.1050 30.0400 33.5720 ha 1 65B 0.150000 - 33 HC5 34.4090 33.9400 35.3170 ha 1 65B 0.150000 - 34 H6'1 36.0170 35.9040 32.5670 hc 1 65B 0.055367 - 35 H6'2 36.4270 35.5970 34.2540 hc 1 65B 0.055367 - 36 H6'3 34.8070 36.0810 33.8410 hc 1 65B 0.055367 - 37 HN5 32.2420 33.5400 27.5020 hn 1 65B 0.447800 - 38 H181 36.7980 35.7450 26.5250 hn 1 65B 0.451800 - 39 H182 35.1200 35.4670 25.9720 hn 1 65B 0.451800 - 40 HC22 30.4830 32.3930 27.4520 ha 1 65B 0.152000 - 41 HC23 29.0400 30.4320 28.0250 ha 1 65B 0.148500 - 42 HC25 31.4450 29.9560 31.6260 ha 1 65B 0.148500 - 43 HC26 32.9140 31.7000 30.8750 ha 1 65B 0.152000 -@BOND - 1 1 2 1 - 2 1 3 ar - 3 1 8 ar - 4 2 10 1 - 5 3 4 1 - 6 3 5 ar - 7 4 29 1 - 8 4 30 1 - 9 4 31 1 - 10 5 6 ar - 11 5 32 1 - 12 6 7 ar - 13 6 26 1 - 14 7 8 ar - 15 7 33 1 - 16 8 9 1 - 17 9 34 1 - 18 9 35 1 - 19 9 36 1 - 20 10 11 ar - 21 10 17 ar - 22 11 12 ar - 23 12 13 1 - 24 12 14 ar - 25 13 18 1 - 26 13 37 1 - 27 14 15 ar - 28 15 16 1 - 29 15 17 ar - 30 16 38 1 - 31 16 39 1 - 32 17 28 1 - 33 18 19 ar - 34 18 23 ar - 35 19 20 ar - 36 19 40 1 - 37 20 21 ar - 38 20 41 1 - 39 21 22 ar - 40 21 24 1 - 41 22 23 ar - 42 22 42 1 - 43 23 43 1 - 44 24 25 3 - 45 26 27 3 -@SUBSTRUCTURE - 1 65B 1 TEMP 0 **** **** 0 ROOT diff --git a/atm/hiv-rt/ligands/tmc-125.mol2 b/atm/hiv-rt/ligands/tmc-125.mol2 deleted file mode 100644 index 1473bfe..0000000 --- a/atm/hiv-rt/ligands/tmc-125.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -tmc-125 -43 45 1 -SMALL -USER_CHARGES - - -@ATOM - 1 C1 35.7017 33.1534 32.3409 C.ar 1 65B 0.0000 - 2 O17 36.2469 33.7801 31.1987 O.3 1 65B 0.0000 - 3 C2 35.6704 31.7460 32.3388 C.ar 1 65B 0.0000 - 4 C2' 35.9305 30.7874 31.1889 C.3 1 65B 0.0000 - 5 C3 35.0775 31.1222 33.4864 C.ar 1 65B 0.0000 - 6 C4 34.6221 31.9380 34.5260 C.ar 1 65B 0.0000 - 7 C5 34.8110 33.3230 34.5188 C.ar 1 65B 0.0000 - 8 C6 35.3132 33.9534 33.4167 C.ar 1 65B 0.0000 - 9 C6' 35.6429 35.4601 33.4979 C.3 1 65B 0.0000 - 10 C13 35.5856 33.9648 30.0298 C.ar 1 65B 0.0000 - 11 N12 34.3849 33.5208 29.8374 N.ar 1 65B 0.0000 - 12 C11 33.8039 33.7962 28.6695 C.ar 1 65B 0.0000 - 13 N5 32.6047 33.2136 28.3884 N.pl3 1 65B 0.0000 - 14 N16 34.3713 34.4192 27.6183 N.ar 1 65B 0.0000 - 15 C15 35.5443 34.8614 27.8219 C.ar 1 65B 0.0000 - 16 N18 35.8477 35.4320 26.6739 N.pl3 1 65B 0.0000 - 17 C14 36.2648 34.6703 28.9977 C.ar 1 65B 0.0000 - 18 C21 31.8173 32.1961 29.0422 C.ar 1 65B 0.0000 - 19 C22 30.6988 31.7752 28.3181 C.ar 1 65B 0.0000 - 20 C23 29.9194 30.6887 28.6094 C.ar 1 65B 0.0000 - 21 C24 30.1609 29.9701 29.8596 C.ar 1 65B 0.0000 - 22 C25 31.2074 30.4629 30.6956 C.ar 1 65B 0.0000 - 23 C26 32.0444 31.4966 30.2571 C.ar 1 65B 0.0000 - 24 C27 29.4328 28.6830 30.0341 C.1 1 65B 0.0000 - 25 N27 28.8859 27.6746 30.1734 N.1 1 65B 0.0000 - 26 C4' 33.9861 31.2658 35.6585 C.1 1 65B 0.0000 - 27 N4' 33.5132 30.8647 36.5967 N.1 1 65B 0.0000 - 28 Br 37.9502 35.4661 29.2282 Br 1 65B 0.0000 - 29 H2'1 36.3107 31.3637 30.3357 H 1 65B 0.0000 - 30 H2'2 34.9878 30.4948 30.7084 H 1 65B 0.0000 - 31 H2'3 36.4517 29.8408 31.3779 H 1 65B 0.0000 - 32 HC3 35.1051 30.0400 33.5717 H 1 65B 0.0000 - 33 HC5 34.4090 33.9401 35.3173 H 1 65B 0.0000 - 34 H6'1 36.0166 35.9038 32.5667 H 1 65B 0.0000 - 35 H6'2 36.4270 35.5971 34.2537 H 1 65B 0.0000 - 36 H6'3 34.8067 36.0815 33.8406 H 1 65B 0.0000 - 37 HN5 32.2424 33.5400 27.5017 H 1 65B 0.0000 - 38 H181 36.7984 35.7453 26.5254 H 1 65B 0.0000 - 39 H182 35.1197 35.4667 25.9722 H 1 65B 0.0000 - 40 HC22 30.4832 32.3934 27.4517 H 1 65B 0.0000 - 41 HC23 29.0403 30.4319 28.0250 H 1 65B 0.0000 - 42 HC25 31.4445 29.9559 31.6260 H 1 65B 0.0000 - 43 HC26 32.9145 31.6999 30.8748 H 1 65B 0.0000 -@BOND - 1 1 2 1 - 2 1 3 ar - 3 1 8 ar - 4 2 10 1 - 5 3 4 1 - 6 3 5 ar - 7 4 29 1 - 8 4 30 1 - 9 4 31 1 - 10 5 6 ar - 11 5 32 1 - 12 6 7 ar - 13 6 26 1 - 14 7 8 ar - 15 7 33 1 - 16 8 9 1 - 17 9 34 1 - 18 9 35 1 - 19 9 36 1 - 20 10 11 ar - 21 10 17 ar - 22 11 12 ar - 23 12 13 1 - 24 12 14 ar - 25 13 18 1 - 26 13 37 1 - 27 14 15 ar - 28 15 16 1 - 29 15 17 ar - 30 16 38 1 - 31 16 39 1 - 32 17 28 1 - 33 18 19 ar - 34 18 23 ar - 35 19 20 ar - 36 19 40 1 - 37 20 21 ar - 38 20 41 1 - 39 21 22 ar - 40 21 24 1 - 41 22 23 ar - 42 22 42 1 - 43 23 43 1 - 44 24 25 3 - 45 26 27 3 -@SUBSTRUCTURE - 1 65B 1 GROUP 0 A **** 0 ROOT diff --git a/atm/hiv-rt/ligands/tmc-125.sdf b/atm/hiv-rt/ligands/tmc-125.sdf deleted file mode 100644 index 14cc0e6..0000000 --- a/atm/hiv-rt/ligands/tmc-125.sdf +++ /dev/null @@ -1,152 +0,0 @@ -tmc-125 - 3D - Schrodinger Suite 2022-2. - 0 0 0 0 0 999 V3000 -M V30 BEGIN CTAB -M V30 COUNTS 43 45 0 0 0 -M V30 BEGIN ATOM -M V30 1 C 35.7017 33.1534 32.3409 0 -M V30 2 O 36.2469 33.7801 31.1987 0 -M V30 3 C 35.6704 31.7460 32.3388 0 -M V30 4 C 35.9305 30.7874 31.1889 0 -M V30 5 C 35.0775 31.1222 33.4864 0 -M V30 6 C 34.6221 31.9380 34.5260 0 -M V30 7 C 34.8110 33.3230 34.5188 0 -M V30 8 C 35.3132 33.9534 33.4167 0 -M V30 9 C 35.6429 35.4601 33.4979 0 -M V30 10 C 35.5856 33.9648 30.0298 0 -M V30 11 N 34.3849 33.5208 29.8374 0 -M V30 12 C 33.8039 33.7962 28.6695 0 -M V30 13 N 32.6047 33.2136 28.3884 0 -M V30 14 N 34.3713 34.4192 27.6183 0 -M V30 15 C 35.5443 34.8614 27.8219 0 -M V30 16 N 35.8477 35.4320 26.6739 0 -M V30 17 C 36.2648 34.6703 28.9977 0 -M V30 18 C 31.8173 32.1961 29.0422 0 -M V30 19 C 30.6988 31.7752 28.3181 0 -M V30 20 C 29.9194 30.6887 28.6094 0 -M V30 21 C 30.1609 29.9701 29.8596 0 -M V30 22 C 31.2074 30.4629 30.6956 0 -M V30 23 C 32.0444 31.4966 30.2571 0 -M V30 24 C 29.4328 28.6830 30.0341 0 -M V30 25 N 28.8859 27.6746 30.1734 0 -M V30 26 C 33.9861 31.2658 35.6585 0 -M V30 27 N 33.5132 30.8647 36.5967 0 -M V30 28 Br 37.9502 35.4661 29.2282 0 -M V30 29 H 36.3107 31.3637 30.3357 0 -M V30 30 H 34.9878 30.4948 30.7084 0 -M V30 31 H 36.4517 29.8408 31.3779 0 -M V30 32 H 35.1051 30.0400 33.5717 0 -M V30 33 H 34.4090 33.9401 35.3173 0 -M V30 34 H 36.0166 35.9038 32.5667 0 -M V30 35 H 36.4270 35.5971 34.2537 0 -M V30 36 H 34.8067 36.0815 33.8406 0 -M V30 37 H 32.2424 33.5400 27.5017 0 -M V30 38 H 36.7984 35.7453 26.5254 0 -M V30 39 H 35.1197 35.4667 25.9722 0 -M V30 40 H 30.4832 32.3934 27.4517 0 -M V30 41 H 29.0403 30.4319 28.0250 0 -M V30 42 H 31.4445 29.9559 31.6260 0 -M V30 43 H 32.9145 31.6999 30.8748 0 -M V30 END ATOM -M V30 BEGIN BOND -M V30 1 1 1 2 -M V30 2 1 1 3 -M V30 3 2 1 8 -M V30 4 1 2 10 -M V30 5 1 3 4 -M V30 6 2 3 5 -M V30 7 1 4 29 -M V30 8 1 4 30 -M V30 9 1 4 31 -M V30 10 1 5 6 -M V30 11 1 5 32 -M V30 12 2 6 7 -M V30 13 1 6 26 -M V30 14 1 7 8 -M V30 15 1 7 33 -M V30 16 1 8 9 -M V30 17 1 9 34 -M V30 18 1 9 35 -M V30 19 1 9 36 -M V30 20 1 10 11 -M V30 21 2 10 17 -M V30 22 2 11 12 -M V30 23 1 12 13 -M V30 24 1 12 14 -M V30 25 1 13 18 -M V30 26 1 13 37 -M V30 27 2 14 15 -M V30 28 1 15 16 -M V30 29 1 15 17 -M V30 30 1 16 38 -M V30 31 1 16 39 -M V30 32 1 17 28 -M V30 33 1 18 19 -M V30 34 2 18 23 -M V30 35 2 19 20 -M V30 36 1 19 40 -M V30 37 1 20 21 -M V30 38 1 20 41 -M V30 39 2 21 22 -M V30 40 1 21 24 -M V30 41 1 22 23 -M V30 42 1 22 42 -M V30 43 1 23 43 -M V30 44 3 24 25 -M V30 45 3 26 27 -M V30 END BOND -M V30 END CTAB -M END -> -45 - -> -hiv-rt-amber-tmc278-tmc125_0.1_ligand6 - -> -72.535 - -> -71.091 - -> -70.541 - -> -90 - -> -90 - -> -90 - -> -P 1 - -> -1 - -> -3.0 - -> -/Users/sheenam/Downloads - -> -hiv-rt-amber-tmc278-tmc125_0.pdb - -> -1 - -> -hiv-rt-amber-tmc278-tmc125_0_split_by_structure - -> -hiv-rt-amber-tmc278-tmc125_0_split_by_structure - -> -0 - -$$$$ diff --git a/atm/hiv-rt/ligands/tmc-278-p.frcmod b/atm/hiv-rt/ligands/tmc-278-p.frcmod deleted file mode 100644 index 3b46aa2..0000000 --- a/atm/hiv-rt/ligands/tmc-278-p.frcmod +++ /dev/null @@ -1,42 +0,0 @@ -Remark line goes here -MASS -nu 14.010 0.530 same as nh - -BOND -ca-nu 417.90 1.386 same as ca-nh, penalty score= 0.0 -hn-nu 404.60 1.012 same as hn-nh, penalty score= 0.0 - -ANGLE -ca-ca-nu 68.300 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180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0) -ca-ca-ca-nu 1.1 180.0 2.0 Using the default value -ca-ca-nu-hn 1.1 180.0 2.0 Using the default value -ca-h4-ca-nb 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 44.3 (use general term)) -ca-nb-ca-nu 1.1 180.0 2.0 Using the default value -nb-nb-ca-nu 1.1 180.0 2.0 Using the default value -ca-ca-ca-cg 1.1 180.0 2.0 Using the default value -cf-cg-ce-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 46.8 (use general term)) -ca-ce-cf-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 46.8 (use general term)) - -NONBON - nu 1.8240 0.1700 same as nh - - - diff --git a/atm/hiv-rt/ligands/tmc-278-p.mol2 b/atm/hiv-rt/ligands/tmc-278-p.mol2 deleted file mode 100644 index ea90905..0000000 --- a/atm/hiv-rt/ligands/tmc-278-p.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -tmc-278 - 46 48 1 0 0 -SMALL -bcc - - -@ATOM - 1 C1 35.1280 33.9680 33.2750 ca 1 T27 -0.067800 - 2 N2 34.2470 34.5320 27.6140 nb 1 T27 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30.7970 ca 1 T27 -0.076000 - 23 N5 28.8160 28.0760 30.9380 n1 1 T27 -0.365800 - 24 C19 29.4720 28.9450 30.5950 cg 1 T27 0.235800 - 25 C20 33.3380 31.5130 36.7210 ce 1 T27 -0.066700 - 26 C21 33.8280 31.0990 35.5570 cf 1 T27 -0.045200 - 27 N6 32.6750 29.8000 38.5620 n1 1 T27 -0.362800 - 28 C22 32.9930 30.5750 37.7030 cg 1 T27 0.183500 - 29 HC4 34.8610 30.0190 33.3970 ha 1 T27 0.138500 - 30 H7_1 35.1910 35.9520 32.3040 hc 1 T27 0.050200 - 31 H7_2 35.9420 35.8850 33.9280 hc 1 T27 0.050200 - 32 H7_3 34.1430 35.7990 33.7190 hc 1 T27 0.050200 - 33 HC2 34.1190 33.8080 35.1860 ha 1 T27 0.138500 - 34 H8_1 37.3130 31.0520 30.8510 hc 1 T27 0.050200 - 35 H8_2 35.6770 30.6880 30.1530 hc 1 T27 0.050200 - 36 H8_3 36.2320 29.8270 31.5750 hc 1 T27 0.050200 - 37 HN1 37.0510 34.5960 31.3760 hn 1 T27 0.422800 - 38 HC9 35.8460 35.6660 26.9840 h4 1 T27 0.029100 - 39 HC10 37.3150 35.0250 29.0520 ha 1 T27 0.156000 - 40 HN4 32.2010 33.6190 27.6260 hn 1 T27 0.444800 - 41 HC14 28.9750 30.3550 28.4330 ha 1 T27 0.146000 - 42 HC15 30.2780 32.1490 27.4980 ha 1 T27 0.151500 - 43 HC17 32.9950 32.0360 30.9020 ha 1 T27 0.151500 - 44 HC18 31.8270 29.8700 31.6020 ha 1 T27 0.146000 - 45 HC20 33.4120 32.5570 37.0160 ha 1 T27 0.153000 - 46 HC21 33.7510 30.0230 35.4180 ha 1 T27 0.140000 -@BOND - 1 1 6 ar - 2 1 7 1 - 3 1 8 ar - 4 2 11 ar - 5 2 15 ar - 6 3 4 ar - 7 3 8 ar - 8 3 26 1 - 9 4 5 ar - 10 4 29 1 - 11 5 6 ar - 12 5 9 1 - 13 6 10 1 - 14 7 30 1 - 15 7 31 1 - 16 7 32 1 - 17 8 33 1 - 18 9 34 1 - 19 9 35 1 - 20 9 36 1 - 21 10 13 1 - 22 10 37 1 - 23 11 12 ar - 24 11 38 1 - 25 12 13 ar - 26 12 39 1 - 27 13 14 ar - 28 14 15 ar - 29 15 16 1 - 30 16 20 1 - 31 16 40 1 - 32 17 18 ar - 33 17 22 ar - 34 17 24 1 - 35 18 19 ar - 36 18 41 1 - 37 19 20 ar - 38 19 42 1 - 39 20 21 ar - 40 21 22 ar - 41 21 43 1 - 42 22 44 1 - 43 23 24 3 - 44 25 26 2 - 45 25 28 1 - 46 25 45 1 - 47 26 46 1 - 48 27 28 3 -@SUBSTRUCTURE - 1 T27 1 TEMP 0 **** **** 0 ROOT diff --git a/atm/hiv-rt/ligands/tmc-278.mol2 b/atm/hiv-rt/ligands/tmc-278.mol2 deleted file mode 100644 index b80ab4c..0000000 --- a/atm/hiv-rt/ligands/tmc-278.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -tmc-278 -46 48 1 -SMALL -USER_CHARGES - - -@ATOM - 1 C1 35.1280 33.9680 33.2750 C.ar 1 T27 0.0000 - 2 N2 34.2470 34.5320 27.6140 N.ar 1 T27 0.0000 - 3 C3 34.3950 31.8320 34.3670 C.ar 1 T27 0.0000 - 4 C4 34.9610 31.0950 33.2890 C.ar 1 T27 0.0000 - 5 C5 35.7170 31.7170 32.2270 C.ar 1 T27 0.0000 - 6 C6 35.8060 33.2000 32.2270 C.ar 1 T27 0.0000 - 7 C7 35.1190 35.5120 33.3070 C.3 1 T27 0.0000 - 8 C2 34.5210 33.1910 34.3870 C.ar 1 T27 0.0000 - 9 C8 36.2680 30.8000 31.0700 C.3 1 T27 0.0000 - 10 N1 36.3570 33.8920 31.1580 N.pl3 1 T27 0.0000 - 11 C9 35.5120 34.9670 27.7490 C.ar 1 T27 0.0000 - 12 C10 36.3060 34.6680 28.8700 C.ar 1 T27 0.0000 - 13 C11 35.6940 34.0010 29.8810 C.ar 1 T27 0.0000 - 14 N3 34.4650 33.5170 29.8150 N.ar 1 T27 0.0000 - 15 C12 33.8390 33.7540 28.6940 C.ar 1 T27 0.0000 - 16 N4 32.5880 33.2410 28.4810 N.pl3 1 T27 0.0000 - 17 C13 30.2450 30.0830 30.1130 C.ar 1 T27 0.0000 - 18 C14 29.8050 30.7690 28.9980 C.ar 1 T27 0.0000 - 19 C15 30.6240 31.7690 28.4550 C.ar 1 T27 0.0000 - 20 C16 31.8200 32.2170 29.0390 C.ar 1 T27 0.0000 - 21 C17 32.1780 31.6550 30.2960 C.ar 1 T27 0.0000 - 22 C18 31.4470 30.4920 30.7970 C.ar 1 T27 0.0000 - 23 N5 28.8160 28.0760 30.9380 N.1 1 T27 0.0000 - 24 C19 29.4720 28.9450 30.5950 C.1 1 T27 0.0000 - 25 C20 33.3380 31.5130 36.7210 C.2 1 T27 0.0000 - 26 C21 33.8280 31.0990 35.5570 C.2 1 T27 0.0000 - 27 N6 32.6750 29.8000 38.5620 N.1 1 T27 0.0000 - 28 C22 32.9930 30.5750 37.7030 C.1 1 T27 0.0000 - 29 HC4 34.8610 30.0190 33.3970 H 1 T27 0.0000 - 30 H7_1 35.1910 35.9520 32.3040 H 1 T27 0.0000 - 31 H7_2 35.9420 35.8850 33.9280 H 1 T27 0.0000 - 32 H7_3 34.1430 35.7990 33.7190 H 1 T27 0.0000 - 33 HC2 34.1190 33.8080 35.1860 H 1 T27 0.0000 - 34 H8_1 37.3130 31.0520 30.8510 H 1 T27 0.0000 - 35 H8_2 35.6770 30.6880 30.1530 H 1 T27 0.0000 - 36 H8_3 36.2320 29.8270 31.5750 H 1 T27 0.0000 - 37 HN1 37.0510 34.5960 31.3760 H 1 T27 0.0000 - 38 HC9 35.8460 35.6660 26.9840 H 1 T27 0.0000 - 39 HC10 37.3150 35.0250 29.0520 H 1 T27 0.0000 - 40 HN4 32.2010 33.6190 27.6260 H 1 T27 0.0000 - 41 HC14 28.9750 30.3550 28.4330 H 1 T27 0.0000 - 42 HC15 30.2780 32.1490 27.4980 H 1 T27 0.0000 - 43 HC17 32.9950 32.0360 30.9020 H 1 T27 0.0000 - 44 HC18 31.8270 29.8700 31.6020 H 1 T27 0.0000 - 45 HC20 33.4120 32.5570 37.0160 H 1 T27 0.0000 - 46 HC21 33.7510 30.0230 35.4180 H 1 T27 0.0000 -@BOND - 1 1 6 ar - 2 1 7 1 - 3 1 8 ar - 4 2 11 ar - 5 2 15 ar - 6 3 4 ar - 7 3 8 ar - 8 3 26 1 - 9 4 5 ar - 10 4 29 1 - 11 5 6 ar - 12 5 9 1 - 13 6 10 1 - 14 7 30 1 - 15 7 31 1 - 16 7 32 1 - 17 8 33 1 - 18 9 34 1 - 19 9 35 1 - 20 9 36 1 - 21 10 13 1 - 22 10 37 1 - 23 11 12 ar - 24 11 38 1 - 25 12 13 ar - 26 12 39 1 - 27 13 14 ar - 28 14 15 ar - 29 15 16 1 - 30 16 20 1 - 31 16 40 1 - 32 17 18 ar - 33 17 22 ar - 34 17 24 1 - 35 18 19 ar - 36 18 41 1 - 37 19 20 ar - 38 19 42 1 - 39 20 21 ar - 40 21 22 ar - 41 21 43 1 - 42 22 44 1 - 43 23 24 3 - 44 25 26 2 - 45 25 28 1 - 46 25 45 1 - 47 26 46 1 - 48 27 28 3 -@SUBSTRUCTURE - 1 T27 1 GROUP 0 A **** 0 ROOT diff --git a/atm/hiv-rt/ligands/tmc-278.sdf b/atm/hiv-rt/ligands/tmc-278.sdf deleted file mode 100644 index 01d3e0c..0000000 --- a/atm/hiv-rt/ligands/tmc-278.sdf +++ /dev/null @@ -1,158 +0,0 @@ -tmc-278 - 3D - Schrodinger Suite 2022-2. - 0 0 0 0 0 999 V3000 -M V30 BEGIN CTAB -M V30 COUNTS 46 48 0 0 0 -M V30 BEGIN ATOM -M V30 1 C 35.1280 33.9680 33.2750 0 -M V30 2 N 34.2470 34.5320 27.6140 0 -M V30 3 C 34.3950 31.8320 34.3670 0 -M V30 4 C 34.9610 31.0950 33.2890 0 -M V30 5 C 35.7170 31.7170 32.2270 0 -M V30 6 C 35.8060 33.2000 32.2270 0 -M V30 7 C 35.1190 35.5120 33.3070 0 -M V30 8 C 34.5210 33.1910 34.3870 0 -M V30 9 C 36.2680 30.8000 31.0700 0 -M V30 10 N 36.3570 33.8920 31.1580 0 -M V30 11 C 35.5120 34.9670 27.7490 0 -M V30 12 C 36.3060 34.6680 28.8700 0 -M V30 13 C 35.6940 34.0010 29.8810 0 -M V30 14 N 34.4650 33.5170 29.8150 0 -M V30 15 C 33.8390 33.7540 28.6940 0 -M V30 16 N 32.5880 33.2410 28.4810 0 -M V30 17 C 30.2450 30.0830 30.1130 0 -M V30 18 C 29.8050 30.7690 28.9980 0 -M V30 19 C 30.6240 31.7690 28.4550 0 -M V30 20 C 31.8200 32.2170 29.0390 0 -M V30 21 C 32.1780 31.6550 30.2960 0 -M V30 22 C 31.4470 30.4920 30.7970 0 -M V30 23 N 28.8160 28.0760 30.9380 0 -M V30 24 C 29.4720 28.9450 30.5950 0 -M V30 25 C 33.3380 31.5130 36.7210 0 -M V30 26 C 33.8280 31.0990 35.5570 0 -M V30 27 N 32.6750 29.8000 38.5620 0 -M V30 28 C 32.9930 30.5750 37.7030 0 -M V30 29 H 34.8610 30.0190 33.3970 0 -M V30 30 H 35.1910 35.9520 32.3040 0 -M V30 31 H 35.9420 35.8850 33.9280 0 -M V30 32 H 34.1430 35.7990 33.7190 0 -M V30 33 H 34.1190 33.8080 35.1860 0 -M V30 34 H 37.3130 31.0520 30.8510 0 -M V30 35 H 35.6770 30.6880 30.1530 0 -M V30 36 H 36.2320 29.8270 31.5750 0 -M V30 37 H 37.0510 34.5960 31.3760 0 -M V30 38 H 35.8460 35.6660 26.9840 0 -M V30 39 H 37.3150 35.0250 29.0520 0 -M V30 40 H 32.2010 33.6190 27.6260 0 -M V30 41 H 28.9750 30.3550 28.4330 0 -M V30 42 H 30.2780 32.1490 27.4980 0 -M V30 43 H 32.9950 32.0360 30.9020 0 -M V30 44 H 31.8270 29.8700 31.6020 0 -M V30 45 H 33.4120 32.5570 37.0160 0 -M V30 46 H 33.7510 30.0230 35.4180 0 -M V30 END ATOM -M V30 BEGIN BOND -M V30 1 2 1 6 -M V30 2 1 1 7 -M V30 3 1 1 8 -M V30 4 2 2 11 -M V30 5 1 2 15 -M V30 6 1 3 4 -M V30 7 2 3 8 -M V30 8 1 3 26 -M V30 9 2 4 5 -M V30 10 1 4 29 -M V30 11 1 5 6 -M V30 12 1 5 9 -M V30 13 1 6 10 -M V30 14 1 7 30 -M V30 15 1 7 31 -M V30 16 1 7 32 -M V30 17 1 8 33 -M V30 18 1 9 34 -M V30 19 1 9 35 -M V30 20 1 9 36 -M V30 21 1 10 13 -M V30 22 1 10 37 -M V30 23 1 11 12 -M V30 24 1 11 38 -M V30 25 2 12 13 -M V30 26 1 12 39 -M V30 27 1 13 14 -M V30 28 2 14 15 -M V30 29 1 15 16 -M V30 30 1 16 20 -M V30 31 1 16 40 -M V30 32 2 17 18 -M V30 33 1 17 22 -M V30 34 1 17 24 -M V30 35 1 18 19 -M V30 36 1 18 41 -M V30 37 2 19 20 -M V30 38 1 19 42 -M V30 39 1 20 21 -M V30 40 2 21 22 -M V30 41 1 21 43 -M V30 42 1 22 44 -M V30 43 3 23 24 -M V30 44 2 25 26 -M V30 45 1 25 28 -M V30 46 1 25 45 -M V30 47 1 26 46 -M V30 48 3 27 28 -M V30 END BOND -M V30 END CTAB -M END -> -44 - -> -hiv-rt-amber-tmc278-tmc125_0.1_ligand5 - -> -72.535 - -> -71.091 - -> -70.541 - -> -90 - -> -90 - -> -90 - -> -P 1 - -> -1 - -> -3.0 - -> -/Users/sheenam/Downloads - -> -hiv-rt-amber-tmc278-tmc125_0.pdb - -> -1 - -> -hiv-rt-amber-tmc278-tmc125_0_split_by_structure - -> -hiv-rt-amber-tmc278-tmc125_0_split_by_structure - -> -0 - -$$$$ diff --git a/atm/hiv-rt/receptor/protein.pdb b/atm/hiv-rt/receptor/protein.pdb deleted file mode 100644 index f131900..0000000 --- a/atm/hiv-rt/receptor/protein.pdb +++ /dev/null @@ -1,904 +0,0 @@ -CRYST1 72.535 71.091 70.541 90.00 90.00 90.00 P 1 -ATOM 1 CH3 ACE A 1 51.744 45.568 45.966 1.00 0.00 C -ATOM 2 C ACE A 1 50.626 45.800 45.052 1.00 0.00 C -ATOM 3 O ACE A 1 49.640 46.454 45.447 1.00 0.00 O -ATOM 4 N TRP A 2 50.732 45.351 43.793 1.00 0.00 N -ATOM 5 CA TRP A 2 49.674 45.448 42.819 1.00 0.00 C -ATOM 6 C TRP A 2 48.604 44.426 42.947 1.00 0.00 C -ATOM 7 O TRP A 2 48.641 43.195 42.934 1.00 0.00 O -ATOM 8 CB TRP A 2 50.402 45.154 41.425 1.00 0.00 C -ATOM 9 CG TRP A 2 49.474 45.334 40.256 1.00 0.00 C -ATOM 10 CD1 TRP A 2 49.153 44.348 39.382 1.00 0.00 C -ATOM 11 NE1 TRP A 2 48.302 44.800 38.387 1.00 0.00 N -ATOM 12 CE2 TRP A 2 47.986 46.132 38.590 1.00 0.00 C -ATOM 13 CZ2 TRP A 2 47.037 46.960 37.947 1.00 0.00 C -ATOM 14 CH2 TRP A 2 46.955 48.281 38.408 1.00 0.00 C -ATOM 15 CZ3 TRP A 2 47.798 48.740 39.433 1.00 0.00 C -ATOM 16 CE3 TRP A 2 48.670 47.889 40.134 1.00 0.00 C -ATOM 17 CD2 TRP A 2 48.737 46.531 39.755 1.00 0.00 C -ATOM 18 N GLU A 3 47.360 45.008 42.995 1.00 0.00 N -ATOM 19 CA GLU A 3 46.131 44.233 43.231 1.00 0.00 C -ATOM 20 C GLU A 3 45.379 43.742 41.981 1.00 0.00 C -ATOM 21 O GLU A 3 44.397 44.424 41.509 1.00 0.00 O -ATOM 22 CB GLU A 3 45.170 45.146 44.076 1.00 0.00 C -ATOM 23 CG GLU A 3 45.700 45.397 45.490 1.00 0.00 C -ATOM 24 CD GLU A 3 45.959 44.149 46.377 1.00 0.00 C -ATOM 25 OE1 GLU A 3 45.510 43.059 46.064 1.00 0.00 O -ATOM 26 OE2 GLU A 3 46.582 44.258 47.472 1.00 0.00 O -ATOM 27 N VAL A 4 45.853 42.622 41.383 1.00 0.00 N -ATOM 28 CA VAL A 4 45.358 42.207 40.016 1.00 0.00 C -ATOM 29 C VAL A 4 43.869 41.864 39.898 1.00 0.00 C -ATOM 30 O VAL A 4 43.286 41.832 38.805 1.00 0.00 O -ATOM 31 CB VAL A 4 46.205 40.986 39.497 1.00 0.00 C -ATOM 32 CG1 VAL A 4 46.037 39.746 40.476 1.00 0.00 C -ATOM 33 CG2 VAL A 4 45.837 40.380 38.122 1.00 0.00 C -ATOM 34 N GLN A 5 43.150 41.602 41.042 1.00 0.00 N -ATOM 35 CA GLN A 5 41.726 41.172 41.023 1.00 0.00 C -ATOM 36 C GLN A 5 40.763 42.337 41.028 1.00 0.00 C -ATOM 37 O GLN A 5 39.589 42.032 40.965 1.00 0.00 O -ATOM 38 CB GLN A 5 41.347 40.205 42.183 1.00 0.00 C -ATOM 39 CG GLN A 5 42.285 39.098 42.578 1.00 0.00 C -ATOM 40 CD GLN A 5 42.096 38.541 43.946 1.00 0.00 C -ATOM 41 OE1 GLN A 5 40.995 38.698 44.508 1.00 0.00 O -ATOM 42 NE2 GLN A 5 43.074 37.790 44.386 1.00 0.00 N -ATOM 43 N LEU A 6 41.215 43.553 41.014 1.00 0.00 N -ATOM 44 CA LEU A 6 40.304 44.684 40.888 1.00 0.00 C -ATOM 45 C LEU A 6 39.883 44.899 39.407 1.00 0.00 C -ATOM 46 O LEU A 6 40.623 44.582 38.522 1.00 0.00 O -ATOM 47 CB LEU A 6 40.806 45.855 41.655 1.00 0.00 C -ATOM 48 CG LEU A 6 41.232 45.641 43.149 1.00 0.00 C -ATOM 49 CD1 LEU A 6 42.057 46.905 43.549 1.00 0.00 C -ATOM 50 CD2 LEU A 6 40.087 45.385 44.272 1.00 0.00 C -ATOM 51 N GLY A 7 38.712 45.460 39.237 1.00 0.00 N -ATOM 52 CA GLY A 7 38.036 45.547 37.910 1.00 0.00 C -ATOM 53 C GLY A 7 37.810 44.173 37.293 1.00 0.00 C -ATOM 54 O GLY A 7 38.374 43.895 36.290 1.00 0.00 O -ATOM 55 N ILE A 8 36.901 43.376 37.836 1.00 0.00 N -ATOM 56 CA ILE A 8 36.432 42.101 37.172 1.00 0.00 C -ATOM 57 C ILE A 8 35.665 42.235 35.866 1.00 0.00 C -ATOM 58 O ILE A 8 35.151 43.312 35.614 1.00 0.00 O -ATOM 59 CB ILE A 8 35.606 41.217 38.059 1.00 0.00 C -ATOM 60 CG2 ILE A 8 36.430 40.903 39.314 1.00 0.00 C -ATOM 61 CG1 ILE A 8 34.346 41.927 38.535 1.00 0.00 C -ATOM 62 CD1 ILE A 8 33.093 41.107 38.754 1.00 0.00 C -ATOM 63 N PRO A 9 35.520 41.240 34.994 1.00 0.00 N -ATOM 64 CA PRO A 9 34.650 41.233 33.837 1.00 0.00 C -ATOM 65 C PRO A 9 33.146 41.383 34.099 1.00 0.00 C -ATOM 66 O PRO A 9 32.620 40.816 35.062 1.00 0.00 O -ATOM 67 CD PRO A 9 36.328 40.021 34.947 1.00 0.00 C -ATOM 68 CG PRO A 9 36.458 39.679 33.526 1.00 0.00 C -ATOM 69 CB PRO A 9 35.042 39.993 32.988 1.00 0.00 C -ATOM 70 N HIS A 10 32.507 42.153 33.234 1.00 0.00 N -ATOM 71 CA HIS A 10 31.092 42.194 33.150 1.00 0.00 C -ATOM 72 C HIS A 10 30.571 41.050 32.150 1.00 0.00 C -ATOM 73 O HIS A 10 30.936 41.145 30.990 1.00 0.00 O -ATOM 74 CB HIS A 10 30.507 43.613 32.875 1.00 0.00 C -ATOM 75 CG HIS A 10 29.004 43.637 33.129 1.00 0.00 C -ATOM 76 ND1 HIS A 10 28.036 42.870 32.518 1.00 0.00 N -ATOM 77 CE1 HIS A 10 26.807 43.361 32.935 1.00 0.00 C -ATOM 78 NE2 HIS A 10 26.975 44.242 33.900 1.00 0.00 N -ATOM 79 CD2 HIS A 10 28.306 44.440 33.934 1.00 0.00 C -ATOM 80 N PRO A 11 29.728 40.084 32.540 1.00 0.00 N -ATOM 81 CA PRO A 11 29.209 39.025 31.736 1.00 0.00 C -ATOM 82 C PRO A 11 28.428 39.434 30.454 1.00 0.00 C -ATOM 83 O PRO A 11 28.365 38.615 29.505 1.00 0.00 O -ATOM 84 CD PRO A 11 29.148 39.986 33.905 1.00 0.00 C -ATOM 85 CG PRO A 11 28.100 38.834 33.853 1.00 0.00 C -ATOM 86 CB PRO A 11 28.530 38.047 32.597 1.00 0.00 C -ATOM 87 N ALA A 12 28.057 40.685 30.336 1.00 0.00 N -ATOM 88 CA ALA A 12 27.479 41.269 29.135 1.00 0.00 C -ATOM 89 C ALA A 12 28.544 41.486 28.084 1.00 0.00 C -ATOM 90 O ALA A 12 28.154 41.746 26.953 1.00 0.00 O -ATOM 91 CB ALA A 12 26.902 42.645 29.466 1.00 0.00 C -ATOM 92 N GLY A 13 29.862 41.414 28.414 1.00 0.00 N -ATOM 93 CA GLY A 13 30.928 41.483 27.453 1.00 0.00 C -ATOM 94 C GLY A 13 31.550 40.081 27.188 1.00 0.00 C -ATOM 95 O GLY A 13 32.157 39.941 26.140 1.00 0.00 O -ATOM 96 N LEU A 14 31.244 39.067 28.010 1.00 0.00 N -ATOM 97 CA LEU A 14 31.721 37.647 27.781 1.00 0.00 C -ATOM 98 C LEU A 14 31.100 36.985 26.559 1.00 0.00 C -ATOM 99 O LEU A 14 30.036 37.436 26.157 1.00 0.00 O -ATOM 100 CB LEU A 14 31.571 36.895 29.165 1.00 0.00 C -ATOM 101 CG LEU A 14 32.411 37.347 30.398 1.00 0.00 C -ATOM 102 CD1 LEU A 14 32.288 36.370 31.588 1.00 0.00 C -ATOM 103 CD2 LEU A 14 33.827 37.506 30.085 1.00 0.00 C -ATOM 104 N LYS A 15 31.712 36.004 25.941 1.00 0.00 N -ATOM 105 CA LYS A 15 31.299 35.332 24.706 1.00 0.00 C -ATOM 106 C LYS A 15 30.841 33.892 24.996 1.00 0.00 C -ATOM 107 O LYS A 15 31.426 33.266 25.869 1.00 0.00 O -ATOM 108 CB LYS A 15 32.431 35.188 23.646 1.00 0.00 C -ATOM 109 CG LYS A 15 32.811 36.379 22.768 1.00 0.00 C -ATOM 110 CD LYS A 15 33.057 37.723 23.502 1.00 0.00 C -ATOM 111 CE LYS A 15 34.179 37.629 24.571 1.00 0.00 C -ATOM 112 NZ LYS A 15 34.590 38.934 24.995 1.00 0.00 N -ATOM 113 N LYS A 16 29.867 33.324 24.221 1.00 0.00 N -ATOM 114 CA LYS A 16 29.358 31.933 24.566 1.00 0.00 C -ATOM 115 C LYS A 16 30.463 30.901 24.657 1.00 0.00 C -ATOM 116 O LYS A 16 31.465 31.040 23.903 1.00 0.00 O -ATOM 117 CB LYS A 16 28.179 31.653 23.607 1.00 0.00 C -ATOM 118 CG LYS A 16 28.678 31.112 22.258 1.00 0.00 C -ATOM 119 CD LYS A 16 27.545 30.784 21.270 1.00 0.00 C -ATOM 120 CE LYS A 16 28.151 30.209 19.988 1.00 0.00 C -ATOM 121 NZ LYS A 16 28.712 28.814 20.162 1.00 0.00 N -ATOM 122 N LYS A 17 30.124 29.734 25.256 1.00 0.00 N -ATOM 123 CA LYS A 17 31.082 28.557 25.187 1.00 0.00 C -ATOM 124 C LYS A 17 30.417 27.135 25.053 1.00 0.00 C -ATOM 125 O LYS A 17 29.711 26.731 26.000 1.00 0.00 O -ATOM 126 CB LYS A 17 32.111 28.533 26.328 1.00 0.00 C -ATOM 127 CG LYS A 17 33.218 29.638 26.424 1.00 0.00 C -ATOM 128 CD LYS A 17 34.171 29.610 25.182 1.00 0.00 C -ATOM 129 CE LYS A 17 34.408 30.984 24.628 1.00 0.00 C -ATOM 130 NZ LYS A 17 34.985 30.964 23.236 1.00 0.00 N -ATOM 131 N LYS A 18 30.701 26.409 23.994 1.00 0.00 N -ATOM 132 CA LYS A 18 30.235 24.950 23.897 1.00 0.00 C -ATOM 133 C LYS A 18 30.789 24.048 25.023 1.00 0.00 C -ATOM 134 O LYS A 18 30.173 23.085 25.394 1.00 0.00 O -ATOM 135 CB LYS A 18 30.451 24.287 22.478 1.00 0.00 C -ATOM 136 CG LYS A 18 29.633 24.968 21.428 1.00 0.00 C -ATOM 137 CD LYS A 18 29.808 24.302 20.048 1.00 0.00 C -ATOM 138 CE LYS A 18 28.560 24.574 19.251 1.00 0.00 C -ATOM 139 NZ LYS A 18 28.400 23.456 18.297 1.00 0.00 N -ATOM 140 N SER A 19 32.026 24.392 25.470 1.00 0.00 N -ATOM 141 CA SER A 19 32.749 23.707 26.556 1.00 0.00 C -ATOM 142 C SER A 19 33.364 24.766 27.474 1.00 0.00 C -ATOM 143 O SER A 19 34.110 25.597 26.949 1.00 0.00 O -ATOM 144 CB SER A 19 33.723 22.667 26.056 1.00 0.00 C -ATOM 145 OG SER A 19 33.183 21.798 25.121 1.00 0.00 O -ATOM 146 N VAL A 20 33.192 24.563 28.789 1.00 0.00 N -ATOM 147 CA VAL A 20 34.064 25.127 29.838 1.00 0.00 C -ATOM 148 C VAL A 20 34.359 24.040 30.893 1.00 0.00 C -ATOM 149 O VAL A 20 33.490 23.273 31.409 1.00 0.00 O -ATOM 150 CB VAL A 20 33.538 26.371 30.508 1.00 0.00 C -ATOM 151 CG1 VAL A 20 34.411 26.886 31.687 1.00 0.00 C -ATOM 152 CG2 VAL A 20 33.447 27.557 29.532 1.00 0.00 C -ATOM 153 N THR A 21 35.624 23.825 31.229 1.00 0.00 N -ATOM 154 CA THR A 21 36.110 22.812 32.129 1.00 0.00 C -ATOM 155 C THR A 21 37.132 23.474 33.171 1.00 0.00 C -ATOM 156 O THR A 21 37.991 24.251 32.849 1.00 0.00 O -ATOM 157 CB THR A 21 36.789 21.698 31.289 1.00 0.00 C -ATOM 158 CG2 THR A 21 36.999 20.386 32.123 1.00 0.00 C -ATOM 159 OG1 THR A 21 35.954 21.266 30.174 1.00 0.00 O -ATOM 160 N VAL A 22 37.072 23.021 34.398 1.00 0.00 N -ATOM 161 CA VAL A 22 38.009 23.477 35.467 1.00 0.00 C -ATOM 162 C VAL A 22 39.166 22.492 35.727 1.00 0.00 C -ATOM 163 O VAL A 22 39.082 21.272 35.821 1.00 0.00 O -ATOM 164 CB VAL A 22 37.145 23.659 36.764 1.00 0.00 C -ATOM 165 CG1 VAL A 22 37.928 24.392 37.856 1.00 0.00 C -ATOM 166 CG2 VAL A 22 35.813 24.426 36.620 1.00 0.00 C -ATOM 167 N LEU A 23 40.335 23.129 35.920 1.00 0.00 N -ATOM 168 CA LEU A 23 41.549 22.527 36.440 1.00 0.00 C -ATOM 169 C LEU A 23 41.792 22.901 37.931 1.00 0.00 C -ATOM 170 O LEU A 23 41.695 24.091 38.318 1.00 0.00 O -ATOM 171 CB LEU A 23 42.830 22.978 35.705 1.00 0.00 C -ATOM 172 CG LEU A 23 43.049 22.350 34.284 1.00 0.00 C -ATOM 173 CD1 LEU A 23 42.247 23.180 33.217 1.00 0.00 C -ATOM 174 CD2 LEU A 23 44.536 22.296 33.908 1.00 0.00 C -ATOM 175 N ASP A 24 42.150 21.911 38.696 1.00 0.00 N -ATOM 176 CA ASP A 24 42.519 22.039 40.130 1.00 0.00 C -ATOM 177 C ASP A 24 43.932 22.555 40.375 1.00 0.00 C -ATOM 178 O ASP A 24 44.912 21.755 40.410 1.00 0.00 O -ATOM 179 CB ASP A 24 42.211 20.786 40.928 1.00 0.00 C -ATOM 180 CG ASP A 24 42.531 20.864 42.452 1.00 0.00 C -ATOM 181 OD1 ASP A 24 43.133 21.863 42.911 1.00 0.00 O -ATOM 182 OD2 ASP A 24 42.271 19.867 43.181 1.00 0.00 O -ATOM 183 N VAL A 25 44.129 23.856 40.491 1.00 0.00 N -ATOM 184 CA VAL A 25 45.460 24.421 40.810 1.00 0.00 C -ATOM 185 C VAL A 25 45.826 24.484 42.244 1.00 0.00 C -ATOM 186 O VAL A 25 47.018 24.489 42.515 1.00 0.00 O -ATOM 187 CB VAL A 25 45.649 25.731 40.097 1.00 0.00 C -ATOM 188 CG1 VAL A 25 45.469 25.790 38.572 1.00 0.00 C -ATOM 189 CG2 VAL A 25 44.758 26.839 40.674 1.00 0.00 C -ATOM 190 N GLY A 26 44.923 24.267 43.184 1.00 0.00 N -ATOM 191 CA GLY A 26 45.195 24.158 44.627 1.00 0.00 C -ATOM 192 C GLY A 26 45.835 22.818 45.074 1.00 0.00 C -ATOM 193 O GLY A 26 46.532 22.715 46.066 1.00 0.00 O -ATOM 194 N NME A 27 45.718 21.758 44.232 1.00 0.00 N -ATOM 195 C NME A 27 46.008 20.370 44.622 1.00 0.00 C -ATOM 196 CH3 ACE A 28 54.291 31.471 26.927 1.00 0.00 C -ATOM 197 C ACE A 28 52.950 30.879 26.574 1.00 0.00 C -ATOM 198 O ACE A 28 52.417 31.093 25.576 1.00 0.00 O -ATOM 199 N PHE A 29 52.466 29.921 27.396 1.00 0.00 N -ATOM 200 CA PHE A 29 51.495 28.890 27.073 1.00 0.00 C -ATOM 201 C PHE A 29 50.191 29.511 26.507 1.00 0.00 C -ATOM 202 O PHE A 29 49.610 28.977 25.541 1.00 0.00 O -ATOM 203 CB PHE A 29 51.236 28.076 28.327 1.00 0.00 C -ATOM 204 CG PHE A 29 49.755 27.601 28.489 1.00 0.00 C -ATOM 205 CD1 PHE A 29 49.390 26.324 27.964 1.00 0.00 C -ATOM 206 CE1 PHE A 29 48.037 25.937 27.954 1.00 0.00 C -ATOM 207 CZ PHE A 29 47.059 26.787 28.472 1.00 0.00 C -ATOM 208 CE2 PHE A 29 47.487 27.901 29.210 1.00 0.00 C -ATOM 209 CD2 PHE A 29 48.785 28.326 29.230 1.00 0.00 C -ATOM 210 N ALA A 30 49.724 30.609 27.113 1.00 0.00 N -ATOM 211 CA ALA A 30 48.394 31.140 26.742 1.00 0.00 C -ATOM 212 C ALA A 30 48.208 31.648 25.253 1.00 0.00 C -ATOM 213 O ALA A 30 47.175 31.367 24.682 1.00 0.00 O -ATOM 214 CB ALA A 30 48.067 32.197 27.716 1.00 0.00 C -ATOM 215 N ALA A 31 49.234 32.206 24.652 1.00 0.00 N -ATOM 216 CA ALA A 31 49.237 32.537 23.218 1.00 0.00 C -ATOM 217 C ALA A 31 49.605 31.415 22.297 1.00 0.00 C -ATOM 218 O ALA A 31 49.254 31.576 21.114 1.00 0.00 O -ATOM 219 CB ALA A 31 50.155 33.767 23.045 1.00 0.00 C -ATOM 220 N GLN A 32 50.221 30.329 22.683 1.00 0.00 N -ATOM 221 CA GLN A 32 50.477 29.078 21.891 1.00 0.00 C -ATOM 222 C GLN A 32 49.261 28.236 21.733 1.00 0.00 C -ATOM 223 O GLN A 32 49.266 27.167 21.118 1.00 0.00 O -ATOM 224 CB GLN A 32 51.650 28.236 22.456 1.00 0.00 C -ATOM 225 CG GLN A 32 52.998 28.947 22.658 1.00 0.00 C -ATOM 226 CD GLN A 32 53.877 28.321 23.696 1.00 0.00 C -ATOM 227 OE1 GLN A 32 53.527 27.256 24.221 1.00 0.00 O -ATOM 228 NE2 GLN A 32 54.972 28.865 24.033 1.00 0.00 N -ATOM 229 N ASN A 33 48.093 28.725 22.198 1.00 0.00 N -ATOM 230 CA ASN A 33 46.787 28.140 22.013 1.00 0.00 C -ATOM 231 C ASN A 33 45.663 29.088 21.500 1.00 0.00 C -ATOM 232 O ASN A 33 44.796 29.490 22.305 1.00 0.00 O -ATOM 233 CB ASN A 33 46.403 27.460 23.350 1.00 0.00 C -ATOM 234 CG ASN A 33 47.345 26.349 23.820 1.00 0.00 C -ATOM 235 OD1 ASN A 33 47.173 25.185 23.568 1.00 0.00 O -ATOM 236 ND2 ASN A 33 48.277 26.632 24.684 1.00 0.00 N -ATOM 237 N PRO A 34 45.656 29.516 20.181 1.00 0.00 N -ATOM 238 CA PRO A 34 44.842 30.629 19.746 1.00 0.00 C -ATOM 239 C PRO A 34 43.290 30.409 19.931 1.00 0.00 C -ATOM 240 O PRO A 34 42.599 31.393 20.132 1.00 0.00 O -ATOM 241 CD PRO A 34 46.646 29.135 19.191 1.00 0.00 C -ATOM 242 CG PRO A 34 46.538 30.294 18.203 1.00 0.00 C -ATOM 243 CB PRO A 34 45.144 30.966 18.326 1.00 0.00 C -ATOM 244 N ASP A 35 42.778 29.193 19.988 1.00 0.00 N -ATOM 245 CA ASP A 35 41.429 28.782 19.882 1.00 0.00 C -ATOM 246 C ASP A 35 40.618 28.802 21.187 1.00 0.00 C -ATOM 247 O ASP A 35 39.438 28.464 21.242 1.00 0.00 O -ATOM 248 CB ASP A 35 41.294 27.311 19.239 1.00 0.00 C -ATOM 249 CG ASP A 35 42.116 27.063 18.033 1.00 0.00 C -ATOM 250 OD1 ASP A 35 42.916 26.039 18.061 1.00 0.00 O -ATOM 251 OD2 ASP A 35 42.072 27.860 17.022 1.00 0.00 O -ATOM 252 N ILE A 36 41.236 29.018 22.361 1.00 0.00 N -ATOM 253 CA ILE A 36 40.648 28.810 23.745 1.00 0.00 C -ATOM 254 C ILE A 36 40.559 30.134 24.546 1.00 0.00 C -ATOM 255 O ILE A 36 41.286 31.122 24.284 1.00 0.00 O -ATOM 256 CB ILE A 36 41.344 27.676 24.465 1.00 0.00 C -ATOM 257 CG2 ILE A 36 41.290 26.401 23.544 1.00 0.00 C -ATOM 258 CG1 ILE A 36 42.729 28.116 24.821 1.00 0.00 C -ATOM 259 CD1 ILE A 36 43.433 27.145 25.829 1.00 0.00 C -ATOM 260 N VAL A 37 39.614 30.254 25.480 1.00 0.00 N -ATOM 261 CA VAL A 37 39.592 31.388 26.501 1.00 0.00 C -ATOM 262 C VAL A 37 39.934 30.782 27.886 1.00 0.00 C -ATOM 263 O VAL A 37 39.571 29.655 28.259 1.00 0.00 O -ATOM 264 CB VAL A 37 38.238 32.217 26.538 1.00 0.00 C -ATOM 265 CG1 VAL A 37 37.907 32.970 25.200 1.00 0.00 C -ATOM 266 CG2 VAL A 37 36.999 31.431 26.953 1.00 0.00 C -ATOM 267 N ILE A 38 40.779 31.561 28.658 1.00 0.00 N -ATOM 268 CA ILE A 38 41.333 31.153 29.970 1.00 0.00 C -ATOM 269 C ILE A 38 41.020 32.208 31.084 1.00 0.00 C -ATOM 270 O ILE A 38 41.522 33.342 30.994 1.00 0.00 O -ATOM 271 CB ILE A 38 42.850 30.820 29.845 1.00 0.00 C -ATOM 272 CG2 ILE A 38 43.307 30.354 31.297 1.00 0.00 C -ATOM 273 CG1 ILE A 38 43.203 29.786 28.753 1.00 0.00 C -ATOM 274 CD1 ILE A 38 44.382 30.307 27.834 1.00 0.00 C -ATOM 275 N TYR A 39 40.546 31.857 32.285 1.00 0.00 N -ATOM 276 CA TYR A 39 40.353 32.754 33.438 1.00 0.00 C -ATOM 277 C TYR A 39 40.825 31.876 34.635 1.00 0.00 C -ATOM 278 O TYR A 39 40.725 30.647 34.660 1.00 0.00 O -ATOM 279 CB TYR A 39 38.871 33.199 33.557 1.00 0.00 C -ATOM 280 CG TYR A 39 38.452 33.975 34.702 1.00 0.00 C -ATOM 281 CD1 TYR A 39 38.938 35.267 34.887 1.00 0.00 C -ATOM 282 CE1 TYR A 39 38.596 35.942 36.070 1.00 0.00 C -ATOM 283 CZ TYR A 39 37.703 35.357 36.985 1.00 0.00 C -ATOM 284 OH TYR A 39 37.392 35.904 38.171 1.00 0.00 O -ATOM 285 CE2 TYR A 39 37.216 34.018 36.784 1.00 0.00 C -ATOM 286 CD2 TYR A 39 37.582 33.376 35.608 1.00 0.00 C -ATOM 287 N GLN A 40 41.402 32.470 35.725 1.00 0.00 N -ATOM 288 CA GLN A 40 41.937 31.782 36.893 1.00 0.00 C -ATOM 289 C GLN A 40 41.649 32.610 38.141 1.00 0.00 C -ATOM 290 O GLN A 40 41.966 33.761 38.072 1.00 0.00 O -ATOM 291 CB GLN A 40 43.489 31.609 36.761 1.00 0.00 C -ATOM 292 CG GLN A 40 44.012 30.732 37.976 1.00 0.00 C -ATOM 293 CD GLN A 40 45.465 30.406 37.870 1.00 0.00 C -ATOM 294 OE1 GLN A 40 46.023 30.248 36.769 1.00 0.00 O -ATOM 295 NE2 GLN A 40 46.089 30.136 39.032 1.00 0.00 N -ATOM 296 N TYR A 41 41.146 31.965 39.244 1.00 0.00 N -ATOM 297 CA TYR A 41 40.756 32.624 40.480 1.00 0.00 C -ATOM 298 C TYR A 41 40.869 31.688 41.743 1.00 0.00 C -ATOM 299 O TYR A 41 40.362 30.542 41.665 1.00 0.00 O -ATOM 300 CB TYR A 41 39.366 33.236 40.431 1.00 0.00 C -ATOM 301 CG TYR A 41 39.045 33.988 41.672 1.00 0.00 C -ATOM 302 CD1 TYR A 41 39.585 35.252 41.951 1.00 0.00 C -ATOM 303 CE1 TYR A 41 39.238 35.840 43.187 1.00 0.00 C -ATOM 304 CZ TYR A 41 38.257 35.289 44.068 1.00 0.00 C -ATOM 305 OH TYR A 41 38.011 35.976 45.270 1.00 0.00 O -ATOM 306 CE2 TYR A 41 37.588 34.137 43.724 1.00 0.00 C -ATOM 307 CD2 TYR A 41 38.012 33.489 42.549 1.00 0.00 C -ATOM 308 N MET A 42 41.479 32.159 42.857 1.00 0.00 N -ATOM 309 CA MET A 42 41.773 31.355 44.037 1.00 0.00 C -ATOM 310 C MET A 42 42.404 29.950 43.730 1.00 0.00 C -ATOM 311 O MET A 42 43.569 29.955 43.268 1.00 0.00 O -ATOM 312 CB MET A 42 40.464 31.291 44.911 1.00 0.00 C -ATOM 313 CG MET A 42 40.115 32.695 45.509 1.00 0.00 C -ATOM 314 SD MET A 42 41.395 33.458 46.563 1.00 0.00 S -ATOM 315 CE MET A 42 41.225 35.174 46.067 1.00 0.00 C -ATOM 316 N ASP A 43 41.645 28.873 43.754 1.00 0.00 N -ATOM 317 CA ASP A 43 42.179 27.496 43.626 1.00 0.00 C -ATOM 318 C ASP A 43 41.707 26.869 42.271 1.00 0.00 C -ATOM 319 O ASP A 43 42.014 25.703 41.983 1.00 0.00 O -ATOM 320 CB ASP A 43 41.737 26.591 44.759 1.00 0.00 C -ATOM 321 CG ASP A 43 41.908 27.248 46.129 1.00 0.00 C -ATOM 322 OD1 ASP A 43 43.003 27.721 46.527 1.00 0.00 O -ATOM 323 OD2 ASP A 43 40.879 27.284 46.839 1.00 0.00 O -ATOM 324 N ASP A 44 41.030 27.586 41.375 1.00 0.00 N -ATOM 325 CA ASP A 44 40.319 27.192 40.158 1.00 0.00 C -ATOM 326 C ASP A 44 40.909 27.983 38.926 1.00 0.00 C -ATOM 327 O ASP A 44 41.018 29.232 38.887 1.00 0.00 O -ATOM 328 CB ASP A 44 38.857 27.548 40.217 1.00 0.00 C -ATOM 329 CG ASP A 44 38.102 26.847 41.339 1.00 0.00 C -ATOM 330 OD1 ASP A 44 38.211 25.615 41.610 1.00 0.00 O -ATOM 331 OD2 ASP A 44 37.438 27.640 42.070 1.00 0.00 O -ATOM 332 N LEU A 45 41.214 27.189 37.864 1.00 0.00 N -ATOM 333 CA LEU A 45 41.568 27.630 36.532 1.00 0.00 C -ATOM 334 C LEU A 45 40.465 27.038 35.548 1.00 0.00 C -ATOM 335 O LEU A 45 40.285 25.832 35.437 1.00 0.00 O -ATOM 336 CB LEU A 45 42.922 27.025 36.286 1.00 0.00 C -ATOM 337 CG LEU A 45 43.553 27.008 34.845 1.00 0.00 C -ATOM 338 CD1 LEU A 45 43.806 28.467 34.473 1.00 0.00 C -ATOM 339 CD2 LEU A 45 44.835 26.211 34.994 1.00 0.00 C -ATOM 340 N TYR A 46 39.788 28.026 34.950 1.00 0.00 N -ATOM 341 CA TYR A 46 38.626 27.847 34.057 1.00 0.00 C -ATOM 342 C TYR A 46 38.987 27.951 32.580 1.00 0.00 C -ATOM 343 O TYR A 46 39.239 29.030 32.062 1.00 0.00 O -ATOM 344 CB TYR A 46 37.638 28.914 34.483 1.00 0.00 C -ATOM 345 CG TYR A 46 37.283 29.006 35.991 1.00 0.00 C -ATOM 346 CD1 TYR A 46 37.907 29.918 36.918 1.00 0.00 C -ATOM 347 CE1 TYR A 46 37.390 30.005 38.287 1.00 0.00 C -ATOM 348 CZ TYR A 46 36.289 29.195 38.692 1.00 0.00 C -ATOM 349 OH TYR A 46 35.825 29.227 39.998 1.00 0.00 O -ATOM 350 CE2 TYR A 46 35.679 28.267 37.802 1.00 0.00 C -ATOM 351 CD2 TYR A 46 36.251 28.140 36.510 1.00 0.00 C -ATOM 352 N VAL A 47 38.956 26.849 31.825 1.00 0.00 N -ATOM 353 CA VAL A 47 39.248 26.828 30.347 1.00 0.00 C -ATOM 354 C VAL A 47 38.083 26.435 29.499 1.00 0.00 C -ATOM 355 O VAL A 47 37.414 25.469 29.859 1.00 0.00 O -ATOM 356 CB VAL A 47 40.623 26.130 30.094 1.00 0.00 C -ATOM 357 CG1 VAL A 47 41.024 26.263 28.611 1.00 0.00 C -ATOM 358 CG2 VAL A 47 41.850 26.722 30.854 1.00 0.00 C -ATOM 359 N GLY A 48 37.954 27.098 28.328 1.00 0.00 N -ATOM 360 CA GLY A 48 36.876 26.752 27.425 1.00 0.00 C -ATOM 361 C GLY A 48 36.996 27.193 26.023 1.00 0.00 C -ATOM 362 O GLY A 48 37.791 28.082 25.655 1.00 0.00 O -ATOM 363 N SER A 49 36.107 26.680 25.170 1.00 0.00 N -ATOM 364 CA SER A 49 36.122 26.827 23.713 1.00 0.00 C -ATOM 365 C SER A 49 34.753 26.536 23.075 1.00 0.00 C -ATOM 366 O SER A 49 33.764 26.266 23.745 1.00 0.00 O -ATOM 367 CB SER A 49 37.258 25.986 23.142 1.00 0.00 C -ATOM 368 OG SER A 49 36.812 24.653 22.637 1.00 0.00 O -ATOM 369 N ASP A 50 34.814 26.647 21.764 1.00 0.00 N -ATOM 370 CA ASP A 50 33.726 26.250 20.922 1.00 0.00 C -ATOM 371 C ASP A 50 34.097 25.147 19.885 1.00 0.00 C -ATOM 372 O ASP A 50 33.424 24.847 18.931 1.00 0.00 O -ATOM 373 CB ASP A 50 32.969 27.412 20.273 1.00 0.00 C -ATOM 374 CG ASP A 50 32.563 28.436 21.326 1.00 0.00 C -ATOM 375 OD1 ASP A 50 33.408 29.291 21.608 1.00 0.00 O -ATOM 376 OD2 ASP A 50 31.338 28.463 21.648 1.00 0.00 O -ATOM 377 N LEU A 51 35.216 24.372 20.031 1.00 0.00 N -ATOM 378 CA LEU A 51 35.703 23.351 19.159 1.00 0.00 C -ATOM 379 C LEU A 51 34.891 21.978 19.292 1.00 0.00 C -ATOM 380 O LEU A 51 34.364 21.717 20.362 1.00 0.00 O -ATOM 381 CB LEU A 51 37.246 23.011 19.406 1.00 0.00 C -ATOM 382 CG LEU A 51 38.276 24.095 19.106 1.00 0.00 C -ATOM 383 CD1 LEU A 51 39.629 23.629 19.604 1.00 0.00 C -ATOM 384 CD2 LEU A 51 38.352 24.440 17.626 1.00 0.00 C -ATOM 385 N GLU A 52 34.802 21.070 18.335 1.00 0.00 N -ATOM 386 CA GLU A 52 34.301 19.733 18.538 1.00 0.00 C -ATOM 387 C GLU A 52 35.200 18.967 19.484 1.00 0.00 C -ATOM 388 O GLU A 52 36.424 18.884 19.357 1.00 0.00 O -ATOM 389 CB GLU A 52 34.199 19.020 17.207 1.00 0.00 C -ATOM 390 CG GLU A 52 33.145 19.567 16.211 1.00 0.00 C -ATOM 391 CD GLU A 52 31.804 18.707 16.324 1.00 0.00 C -ATOM 392 OE1 GLU A 52 30.706 19.238 16.763 1.00 0.00 O -ATOM 393 OE2 GLU A 52 31.795 17.559 15.757 1.00 0.00 O -ATOM 394 N ILE A 53 34.632 18.349 20.524 1.00 0.00 N -ATOM 395 CA ILE A 53 35.258 17.576 21.652 1.00 0.00 C -ATOM 396 C ILE A 53 34.577 16.215 21.922 1.00 0.00 C -ATOM 397 O ILE A 53 35.340 15.311 22.284 1.00 0.00 O -ATOM 398 CB ILE A 53 35.365 18.472 22.906 1.00 0.00 C -ATOM 399 CG2 ILE A 53 34.056 18.791 23.599 1.00 0.00 C -ATOM 400 CG1 ILE A 53 36.478 17.939 23.858 1.00 0.00 C -ATOM 401 CD1 ILE A 53 36.672 18.930 25.017 1.00 0.00 C -ATOM 402 N NME A 54 33.333 16.032 21.555 1.00 0.00 N -ATOM 403 C NME A 54 32.643 14.790 21.819 1.00 0.00 C -ATOM 404 CH3 ACE A 55 40.485 13.743 36.276 1.00 0.00 C -ATOM 405 C ACE A 55 39.312 14.663 36.318 1.00 0.00 C -ATOM 406 O ACE A 55 39.418 15.848 36.073 1.00 0.00 O -ATOM 407 N LYS A 56 38.075 14.159 36.696 1.00 0.00 N -ATOM 408 CA LYS A 56 36.823 14.915 36.763 1.00 0.00 C -ATOM 409 C LYS A 56 36.961 15.928 37.904 1.00 0.00 C -ATOM 410 O LYS A 56 37.455 15.612 39.001 1.00 0.00 O -ATOM 411 CB LYS A 56 35.597 14.041 36.886 1.00 0.00 C -ATOM 412 CG LYS A 56 35.271 13.214 35.601 1.00 0.00 C -ATOM 413 CD LYS A 56 35.086 14.021 34.291 1.00 0.00 C -ATOM 414 CE LYS A 56 34.356 13.434 33.135 1.00 0.00 C -ATOM 415 NZ LYS A 56 34.392 14.195 31.818 1.00 0.00 N -ATOM 416 N HIS A 57 36.292 17.113 37.773 1.00 0.00 N -ATOM 417 CA HIS A 57 36.172 18.213 38.792 1.00 0.00 C -ATOM 418 C HIS A 57 34.716 18.401 39.316 1.00 0.00 C -ATOM 419 O HIS A 57 33.671 18.240 38.614 1.00 0.00 O -ATOM 420 CB HIS A 57 36.643 19.584 38.211 1.00 0.00 C -ATOM 421 CG HIS A 57 37.077 20.663 39.223 1.00 0.00 C -ATOM 422 ND1 HIS A 57 36.248 21.398 40.123 1.00 0.00 N -ATOM 423 CE1 HIS A 57 37.095 22.179 40.815 1.00 0.00 C -ATOM 424 NE2 HIS A 57 38.357 22.033 40.341 1.00 0.00 N -ATOM 425 CD2 HIS A 57 38.346 21.191 39.239 1.00 0.00 C -ATOM 426 N GLN A 58 34.697 18.756 40.610 1.00 0.00 N -ATOM 427 CA GLN A 58 33.473 19.083 41.315 1.00 0.00 C -ATOM 428 C GLN A 58 32.690 20.441 41.004 1.00 0.00 C -ATOM 429 O GLN A 58 31.596 20.687 41.508 1.00 0.00 O -ATOM 430 CB GLN A 58 33.668 19.085 42.871 1.00 0.00 C -ATOM 431 CG GLN A 58 34.290 17.823 43.581 1.00 0.00 C -ATOM 432 CD GLN A 58 33.466 16.521 43.307 1.00 0.00 C -ATOM 433 OE1 GLN A 58 32.489 16.506 42.589 1.00 0.00 O -ATOM 434 NE2 GLN A 58 33.650 15.480 44.089 1.00 0.00 N -ATOM 435 N LYS A 59 33.236 21.304 40.166 1.00 0.00 N -ATOM 436 CA LYS A 59 32.611 22.499 39.548 1.00 0.00 C -ATOM 437 C LYS A 59 32.487 22.318 38.025 1.00 0.00 C -ATOM 438 O LYS A 59 33.418 21.960 37.329 1.00 0.00 O -ATOM 439 CB LYS A 59 33.450 23.835 39.816 1.00 0.00 C -ATOM 440 CG LYS A 59 33.424 24.248 41.291 1.00 0.00 C -ATOM 441 CD LYS A 59 34.343 25.401 41.509 1.00 0.00 C -ATOM 442 CE LYS A 59 34.263 25.842 42.907 1.00 0.00 C -ATOM 443 NZ LYS A 59 34.870 27.218 42.949 1.00 0.00 N -ATOM 444 N GLU A 60 31.276 22.540 37.563 1.00 0.00 N -ATOM 445 CA GLU A 60 30.780 22.208 36.211 1.00 0.00 C -ATOM 446 C GLU A 60 29.637 23.171 35.719 1.00 0.00 C -ATOM 447 O GLU A 60 29.045 23.782 36.649 1.00 0.00 O -ATOM 448 CB GLU A 60 30.384 20.730 36.134 1.00 0.00 C -ATOM 449 CG GLU A 60 31.579 19.747 35.909 1.00 0.00 C -ATOM 450 CD GLU A 60 31.197 18.443 35.166 1.00 0.00 C -ATOM 451 OE1 GLU A 60 30.229 17.763 35.599 1.00 0.00 O -ATOM 452 OE2 GLU A 60 31.822 18.190 34.083 1.00 0.00 O -ATOM 453 N PRO A 61 29.312 23.322 34.422 1.00 0.00 N -ATOM 454 CA PRO A 61 28.245 24.294 34.033 1.00 0.00 C -ATOM 455 C PRO A 61 26.831 23.882 34.446 1.00 0.00 C -ATOM 456 O PRO A 61 26.516 22.673 34.419 1.00 0.00 O -ATOM 457 CD PRO A 61 29.930 22.748 33.209 1.00 0.00 C -ATOM 458 CG PRO A 61 28.999 23.021 32.052 1.00 0.00 C -ATOM 459 CB PRO A 61 28.392 24.343 32.497 1.00 0.00 C -ATOM 460 N PRO A 62 25.937 24.901 34.606 1.00 0.00 N -ATOM 461 CA PRO A 62 26.237 26.316 34.757 1.00 0.00 C -ATOM 462 C PRO A 62 26.980 26.664 36.073 1.00 0.00 C -ATOM 463 O PRO A 62 26.877 26.019 37.126 1.00 0.00 O -ATOM 464 CD PRO A 62 24.580 24.655 34.956 1.00 0.00 C -ATOM 465 CG PRO A 62 23.961 26.005 35.162 1.00 0.00 C -ATOM 466 CB PRO A 62 24.903 27.045 34.653 1.00 0.00 C -ATOM 467 N PHE A 63 27.699 27.780 35.997 1.00 0.00 N -ATOM 468 CA PHE A 63 28.614 28.266 37.062 1.00 0.00 C -ATOM 469 C PHE A 63 28.191 29.583 37.834 1.00 0.00 C -ATOM 470 O PHE A 63 27.847 30.649 37.281 1.00 0.00 O -ATOM 471 CB PHE A 63 30.028 28.474 36.601 1.00 0.00 C -ATOM 472 CG PHE A 63 30.644 27.278 35.844 1.00 0.00 C -ATOM 473 CD1 PHE A 63 30.692 27.304 34.418 1.00 0.00 C -ATOM 474 CE1 PHE A 63 31.417 26.332 33.745 1.00 0.00 C -ATOM 475 CZ PHE A 63 32.032 25.286 34.425 1.00 0.00 C -ATOM 476 CE2 PHE A 63 32.071 25.291 35.855 1.00 0.00 C -ATOM 477 CD2 PHE A 63 31.296 26.227 36.564 1.00 0.00 C -ATOM 478 N LEU A 64 28.236 29.511 39.143 1.00 0.00 N -ATOM 479 CA LEU A 64 28.087 30.651 40.097 1.00 0.00 C -ATOM 480 C LEU A 64 29.387 31.461 40.349 1.00 0.00 C -ATOM 481 O LEU A 64 30.337 30.872 40.917 1.00 0.00 O -ATOM 482 CB LEU A 64 27.516 30.082 41.448 1.00 0.00 C -ATOM 483 CG LEU A 64 26.412 29.001 41.272 1.00 0.00 C -ATOM 484 CD1 LEU A 64 25.810 28.751 42.650 1.00 0.00 C -ATOM 485 CD2 LEU A 64 25.276 29.617 40.386 1.00 0.00 C -ATOM 486 N TRP A 65 29.449 32.746 39.992 1.00 0.00 N -ATOM 487 CA TRP A 65 30.632 33.674 40.131 1.00 0.00 C -ATOM 488 C TRP A 65 30.110 35.074 40.476 1.00 0.00 C -ATOM 489 O TRP A 65 29.245 35.566 39.824 1.00 0.00 O -ATOM 490 CB TRP A 65 31.306 33.650 38.774 1.00 0.00 C -ATOM 491 CG TRP A 65 32.420 34.616 38.519 1.00 0.00 C -ATOM 492 CD1 TRP A 65 33.633 34.529 39.106 1.00 0.00 C -ATOM 493 NE1 TRP A 65 34.410 35.555 38.636 1.00 0.00 N -ATOM 494 CE2 TRP A 65 33.754 36.296 37.655 1.00 0.00 C -ATOM 495 CZ2 TRP A 65 34.116 37.365 36.879 1.00 0.00 C -ATOM 496 CH2 TRP A 65 33.143 37.806 35.927 1.00 0.00 C -ATOM 497 CZ3 TRP A 65 31.930 37.153 35.690 1.00 0.00 C -ATOM 498 CE3 TRP A 65 31.558 36.126 36.585 1.00 0.00 C -ATOM 499 CD2 TRP A 65 32.462 35.706 37.585 1.00 0.00 C -ATOM 500 N MET A 66 30.660 35.661 41.535 1.00 0.00 N -ATOM 501 CA MET A 66 30.525 37.086 41.813 1.00 0.00 C -ATOM 502 C MET A 66 29.147 37.740 41.716 1.00 0.00 C -ATOM 503 O MET A 66 28.968 38.886 41.310 1.00 0.00 O -ATOM 504 CB MET A 66 31.485 37.865 40.936 1.00 0.00 C -ATOM 505 CG MET A 66 32.894 37.737 41.521 1.00 0.00 C -ATOM 506 SD MET A 66 33.270 38.639 43.086 1.00 0.00 S -ATOM 507 CE MET A 66 35.060 38.502 43.109 1.00 0.00 C -ATOM 508 N GLY A 67 28.134 36.984 42.181 1.00 0.00 N -ATOM 509 CA GLY A 67 26.710 37.278 42.086 1.00 0.00 C -ATOM 510 C GLY A 67 26.020 36.888 40.782 1.00 0.00 C -ATOM 511 O GLY A 67 24.774 36.942 40.651 1.00 0.00 O -ATOM 512 N TYR A 68 26.656 36.491 39.735 1.00 0.00 N -ATOM 513 CA TYR A 68 26.035 35.988 38.528 1.00 0.00 C -ATOM 514 C TYR A 68 25.841 34.435 38.458 1.00 0.00 C -ATOM 515 O TYR A 68 26.394 33.749 39.240 1.00 0.00 O -ATOM 516 CB TYR A 68 26.902 36.362 37.314 1.00 0.00 C -ATOM 517 CG TYR A 68 27.303 37.824 37.398 1.00 0.00 C -ATOM 518 CD1 TYR A 68 28.664 38.165 37.558 1.00 0.00 C -ATOM 519 CE1 TYR A 68 28.985 39.551 37.720 1.00 0.00 C -ATOM 520 CZ TYR A 68 27.968 40.554 37.666 1.00 0.00 C -ATOM 521 OH TYR A 68 28.275 41.812 37.964 1.00 0.00 O -ATOM 522 CE2 TYR A 68 26.580 40.188 37.482 1.00 0.00 C -ATOM 523 CD2 TYR A 68 26.242 38.833 37.354 1.00 0.00 C -ATOM 524 N GLU A 69 25.075 34.072 37.444 1.00 0.00 N -ATOM 525 CA GLU A 69 25.134 32.690 36.905 1.00 0.00 C -ATOM 526 C GLU A 69 25.640 32.762 35.444 1.00 0.00 C -ATOM 527 O GLU A 69 25.002 33.474 34.615 1.00 0.00 O -ATOM 528 CB GLU A 69 23.728 31.986 36.974 1.00 0.00 C -ATOM 529 CG GLU A 69 23.022 32.301 38.298 1.00 0.00 C -ATOM 530 CD GLU A 69 21.582 31.763 38.285 1.00 0.00 C -ATOM 531 OE1 GLU A 69 21.057 31.552 37.130 1.00 0.00 O -ATOM 532 OE2 GLU A 69 20.970 31.515 39.403 1.00 0.00 O -ATOM 533 N LEU A 70 26.740 32.040 35.105 1.00 0.00 N -ATOM 534 CA LEU A 70 27.259 31.935 33.704 1.00 0.00 C -ATOM 535 C LEU A 70 26.816 30.579 33.168 1.00 0.00 C -ATOM 536 O LEU A 70 27.429 29.558 33.582 1.00 0.00 O -ATOM 537 CB LEU A 70 28.801 31.960 33.840 1.00 0.00 C -ATOM 538 CG LEU A 70 29.390 33.273 34.301 1.00 0.00 C -ATOM 539 CD1 LEU A 70 30.847 33.056 34.444 1.00 0.00 C -ATOM 540 CD2 LEU A 70 29.218 34.382 33.349 1.00 0.00 C -ATOM 541 N HIS A 71 25.860 30.518 32.224 1.00 0.00 N -ATOM 542 CA HIS A 71 25.431 29.291 31.446 1.00 0.00 C -ATOM 543 C HIS A 71 26.092 29.182 30.044 1.00 0.00 C -ATOM 544 O HIS A 71 26.721 30.207 29.682 1.00 0.00 O -ATOM 545 CB HIS A 71 23.919 29.602 31.238 1.00 0.00 C -ATOM 546 CG HIS A 71 23.065 29.736 32.495 1.00 0.00 C -ATOM 547 ND1 HIS A 71 22.477 28.736 33.283 1.00 0.00 N -ATOM 548 CE1 HIS A 71 22.017 29.216 34.444 1.00 0.00 C -ATOM 549 NE2 HIS A 71 22.179 30.527 34.484 1.00 0.00 N -ATOM 550 CD2 HIS A 71 22.891 30.870 33.322 1.00 0.00 C -ATOM 551 N PRO A 72 25.909 28.065 29.307 1.00 0.00 N -ATOM 552 CA PRO A 72 26.718 27.883 28.082 1.00 0.00 C -ATOM 553 C PRO A 72 26.502 28.964 26.930 1.00 0.00 C -ATOM 554 O PRO A 72 27.347 29.161 26.046 1.00 0.00 O -ATOM 555 CD PRO A 72 25.435 26.790 29.829 1.00 0.00 C -ATOM 556 CG PRO A 72 25.991 25.776 28.859 1.00 0.00 C -ATOM 557 CB PRO A 72 26.319 26.528 27.585 1.00 0.00 C -ATOM 558 N ASP A 73 25.284 29.575 26.951 1.00 0.00 N -ATOM 559 CA ASP A 73 24.767 30.501 25.936 1.00 0.00 C -ATOM 560 C ASP A 73 23.898 31.621 26.529 1.00 0.00 C -ATOM 561 O ASP A 73 23.270 32.331 25.729 1.00 0.00 O -ATOM 562 CB ASP A 73 23.972 29.560 25.070 1.00 0.00 C -ATOM 563 CG ASP A 73 22.729 28.932 25.636 1.00 0.00 C -ATOM 564 OD1 ASP A 73 22.429 29.154 26.813 1.00 0.00 O -ATOM 565 OD2 ASP A 73 21.962 28.304 24.889 1.00 0.00 O -ATOM 566 N LYS A 74 23.927 31.776 27.832 1.00 0.00 N -ATOM 567 CA LYS A 74 23.330 32.946 28.568 1.00 0.00 C -ATOM 568 C LYS A 74 23.996 33.298 29.939 1.00 0.00 C -ATOM 569 O LYS A 74 24.834 32.526 30.464 1.00 0.00 O -ATOM 570 CB LYS A 74 21.776 32.667 28.664 1.00 0.00 C -ATOM 571 CG LYS A 74 21.243 31.425 29.451 1.00 0.00 C -ATOM 572 CD LYS A 74 19.743 31.205 29.161 1.00 0.00 C -ATOM 573 CE LYS A 74 19.382 29.749 29.205 1.00 0.00 C -ATOM 574 NZ LYS A 74 20.061 28.984 28.113 1.00 0.00 N -ATOM 575 N TRP A 75 23.613 34.415 30.507 1.00 0.00 N -ATOM 576 CA TRP A 75 23.885 34.825 31.899 1.00 0.00 C -ATOM 577 C TRP A 75 22.630 35.425 32.678 1.00 0.00 C -ATOM 578 O TRP A 75 21.633 35.897 32.104 1.00 0.00 O -ATOM 579 CB TRP A 75 25.027 35.817 31.947 1.00 0.00 C -ATOM 580 CG TRP A 75 24.748 37.209 31.467 1.00 0.00 C -ATOM 581 CD1 TRP A 75 24.931 37.834 30.273 1.00 0.00 C -ATOM 582 NE1 TRP A 75 24.581 39.224 30.387 1.00 0.00 N -ATOM 583 CE2 TRP A 75 24.248 39.516 31.710 1.00 0.00 C -ATOM 584 CZ2 TRP A 75 23.994 40.702 32.414 1.00 0.00 C -ATOM 585 CH2 TRP A 75 23.762 40.646 33.787 1.00 0.00 C -ATOM 586 CZ3 TRP A 75 23.785 39.426 34.462 1.00 0.00 C -ATOM 587 CE3 TRP A 75 24.064 38.210 33.823 1.00 0.00 C -ATOM 588 CD2 TRP A 75 24.376 38.241 32.420 1.00 0.00 C -ATOM 589 N THR A 76 22.558 35.314 34.022 1.00 0.00 N -ATOM 590 CA THR A 76 21.560 36.047 34.913 1.00 0.00 C -ATOM 591 C THR A 76 22.066 36.386 36.283 1.00 0.00 C -ATOM 592 O THR A 76 23.174 35.890 36.558 1.00 0.00 O -ATOM 593 CB THR A 76 20.192 35.308 34.957 1.00 0.00 C -ATOM 594 CG2 THR A 76 20.198 33.886 35.438 1.00 0.00 C -ATOM 595 OG1 THR A 76 19.145 36.122 35.555 1.00 0.00 O -ATOM 596 N VAL A 77 21.262 37.121 37.091 1.00 0.00 N -ATOM 597 CA VAL A 77 21.518 37.408 38.558 1.00 0.00 C -ATOM 598 C VAL A 77 21.108 36.199 39.450 1.00 0.00 C -ATOM 599 O VAL A 77 20.065 35.622 39.113 1.00 0.00 O -ATOM 600 CB VAL A 77 20.797 38.624 39.117 1.00 0.00 C -ATOM 601 CG1 VAL A 77 21.387 39.939 38.463 1.00 0.00 C -ATOM 602 CG2 VAL A 77 19.235 38.604 38.995 1.00 0.00 C -ATOM 603 N GLN A 78 21.838 35.886 40.536 1.00 0.00 N -ATOM 604 CA GLN A 78 21.606 34.793 41.548 1.00 0.00 C -ATOM 605 C GLN A 78 20.440 35.110 42.483 1.00 0.00 C -ATOM 606 O GLN A 78 19.994 36.252 42.516 1.00 0.00 O -ATOM 607 CB GLN A 78 22.888 34.496 42.353 1.00 0.00 C -ATOM 608 CG GLN A 78 24.078 33.755 41.709 1.00 0.00 C -ATOM 609 CD GLN A 78 25.226 33.622 42.657 1.00 0.00 C -ATOM 610 OE1 GLN A 78 25.037 33.427 43.825 1.00 0.00 O -ATOM 611 NE2 GLN A 78 26.428 33.622 42.194 1.00 0.00 N -ATOM 612 N PRO A 79 19.861 34.124 43.271 1.00 0.00 N -ATOM 613 CA PRO A 79 18.716 34.477 44.136 1.00 0.00 C -ATOM 614 C PRO A 79 19.028 35.381 45.285 1.00 0.00 C -ATOM 615 O PRO A 79 20.095 35.324 45.941 1.00 0.00 O -ATOM 616 CD PRO A 79 19.990 32.672 43.341 1.00 0.00 C -ATOM 617 CG PRO A 79 19.143 32.106 44.476 1.00 0.00 C -ATOM 618 CB PRO A 79 18.135 33.246 44.637 1.00 0.00 C -ATOM 619 N NME A 80 18.040 36.260 45.457 1.00 0.00 N -ATOM 620 C NME A 80 18.128 37.222 46.541 1.00 0.00 C -ATOM 621 CH3 ACE A 81 12.989 35.327 35.464 1.00 0.00 C -ATOM 622 C ACE A 81 13.281 35.992 34.141 1.00 0.00 C -ATOM 623 O ACE A 81 12.427 36.031 33.281 1.00 0.00 O -ATOM 624 N VAL A 82 14.482 36.438 33.957 1.00 0.00 N -ATOM 625 CA VAL A 82 15.098 37.164 32.863 1.00 0.00 C -ATOM 626 C VAL A 82 16.515 36.669 32.665 1.00 0.00 C -ATOM 627 O VAL A 82 17.303 36.645 33.588 1.00 0.00 O -ATOM 628 CB VAL A 82 15.016 38.694 33.011 1.00 0.00 C -ATOM 629 CG1 VAL A 82 15.787 39.534 31.961 1.00 0.00 C -ATOM 630 CG2 VAL A 82 13.528 39.059 32.862 1.00 0.00 C -ATOM 631 N HIS A 83 16.966 36.398 31.442 1.00 0.00 N -ATOM 632 CA HIS A 83 18.359 35.975 31.127 1.00 0.00 C -ATOM 633 C HIS A 83 18.897 36.865 29.955 1.00 0.00 C -ATOM 634 O HIS A 83 18.160 37.078 28.990 1.00 0.00 O -ATOM 635 CB HIS A 83 18.350 34.471 30.818 1.00 0.00 C -ATOM 636 CG HIS A 83 17.937 33.471 31.876 1.00 0.00 C -ATOM 637 ND1 HIS A 83 16.656 33.255 32.470 1.00 0.00 N -ATOM 638 CE1 HIS A 83 16.809 32.307 33.381 1.00 0.00 C -ATOM 639 NE2 HIS A 83 18.092 31.924 33.455 1.00 0.00 N -ATOM 640 CD2 HIS A 83 18.786 32.530 32.418 1.00 0.00 C -ATOM 641 N GLY A 84 20.163 37.309 29.909 1.00 0.00 N -ATOM 642 CA GLY A 84 20.764 38.112 28.804 1.00 0.00 C -ATOM 643 C GLY A 84 21.730 37.266 27.924 1.00 0.00 C -ATOM 644 O GLY A 84 22.283 36.280 28.433 1.00 0.00 O -ATOM 645 N VAL A 85 21.856 37.722 26.698 1.00 0.00 N -ATOM 646 CA VAL A 85 22.956 37.320 25.708 1.00 0.00 C -ATOM 647 C VAL A 85 24.399 37.725 26.060 1.00 0.00 C -ATOM 648 O VAL A 85 24.662 38.821 26.539 1.00 0.00 O -ATOM 649 CB VAL A 85 22.627 37.770 24.243 1.00 0.00 C -ATOM 650 CG1 VAL A 85 21.565 36.791 23.723 1.00 0.00 C -ATOM 651 CG2 VAL A 85 22.142 39.241 23.968 1.00 0.00 C -ATOM 652 N TYR A 86 25.310 36.814 25.777 1.00 0.00 N -ATOM 653 CA TYR A 86 26.749 37.084 25.576 1.00 0.00 C -ATOM 654 C TYR A 86 26.899 38.012 24.344 1.00 0.00 C -ATOM 655 O TYR A 86 26.013 38.082 23.474 1.00 0.00 O -ATOM 656 CB TYR A 86 27.417 35.739 25.447 1.00 0.00 C -ATOM 657 CG TYR A 86 27.667 34.975 26.712 1.00 0.00 C -ATOM 658 CD1 TYR A 86 27.451 33.602 26.702 1.00 0.00 C -ATOM 659 CE1 TYR A 86 27.420 32.818 27.902 1.00 0.00 C -ATOM 660 CZ TYR A 86 27.770 33.459 29.101 1.00 0.00 C -ATOM 661 OH TYR A 86 27.793 32.764 30.208 1.00 0.00 O -ATOM 662 CE2 TYR A 86 28.044 34.841 29.131 1.00 0.00 C -ATOM 663 CD2 TYR A 86 27.974 35.593 27.925 1.00 0.00 C -ATOM 664 N TYR A 87 28.043 38.747 24.354 1.00 0.00 N -ATOM 665 CA TYR A 87 28.383 39.530 23.218 1.00 0.00 C -ATOM 666 C TYR A 87 29.133 38.726 22.109 1.00 0.00 C -ATOM 667 O TYR A 87 29.794 37.764 22.430 1.00 0.00 O -ATOM 668 CB TYR A 87 29.241 40.647 23.651 1.00 0.00 C -ATOM 669 CG TYR A 87 29.990 41.460 22.620 1.00 0.00 C -ATOM 670 CD1 TYR A 87 29.339 42.423 21.818 1.00 0.00 C -ATOM 671 CE1 TYR A 87 30.071 43.393 21.093 1.00 0.00 C -ATOM 672 CZ TYR A 87 31.463 43.263 21.063 1.00 0.00 C -ATOM 673 OH TYR A 87 32.285 44.119 20.352 1.00 0.00 O -ATOM 674 CE2 TYR A 87 32.085 42.208 21.722 1.00 0.00 C -ATOM 675 CD2 TYR A 87 31.412 41.261 22.510 1.00 0.00 C -ATOM 676 N ASP A 88 28.981 39.069 20.853 1.00 0.00 N -ATOM 677 CA ASP A 88 29.539 38.370 19.709 1.00 0.00 C -ATOM 678 C ASP A 88 30.203 39.537 18.900 1.00 0.00 C -ATOM 679 O ASP A 88 29.470 40.464 18.517 1.00 0.00 O -ATOM 680 CB ASP A 88 28.418 37.606 18.917 1.00 0.00 C -ATOM 681 CG ASP A 88 28.797 37.249 17.463 1.00 0.00 C -ATOM 682 OD1 ASP A 88 29.780 37.695 16.863 1.00 0.00 O -ATOM 683 OD2 ASP A 88 28.126 36.338 16.917 1.00 0.00 O -ATOM 684 N PRO A 89 31.518 39.590 18.795 1.00 0.00 N -ATOM 685 CA PRO A 89 32.256 40.760 18.195 1.00 0.00 C -ATOM 686 C PRO A 89 31.927 41.064 16.754 1.00 0.00 C -ATOM 687 O PRO A 89 32.198 42.153 16.313 1.00 0.00 O -ATOM 688 CD PRO A 89 32.504 38.659 19.540 1.00 0.00 C -ATOM 689 CG PRO A 89 33.775 39.497 19.452 1.00 0.00 C -ATOM 690 CB PRO A 89 33.693 40.466 18.317 1.00 0.00 C -ATOM 691 N SER A 90 31.393 40.158 15.969 1.00 0.00 N -ATOM 692 CA SER A 90 31.044 40.370 14.565 1.00 0.00 C -ATOM 693 C SER A 90 29.798 41.209 14.262 1.00 0.00 C -ATOM 694 O SER A 90 29.632 41.620 13.100 1.00 0.00 O -ATOM 695 CB SER A 90 31.015 39.025 13.794 1.00 0.00 C -ATOM 696 OG SER A 90 29.842 38.308 14.112 1.00 0.00 O -ATOM 697 N LYS A 91 28.927 41.425 15.250 1.00 0.00 N -ATOM 698 CA LYS A 91 27.522 42.029 15.221 1.00 0.00 C -ATOM 699 C LYS A 91 27.392 43.427 15.782 1.00 0.00 C -ATOM 700 O LYS A 91 28.155 43.793 16.704 1.00 0.00 O -ATOM 701 CB LYS A 91 26.513 41.112 15.893 1.00 0.00 C -ATOM 702 CG LYS A 91 26.385 39.765 15.144 1.00 0.00 C -ATOM 703 CD LYS A 91 25.213 38.992 15.762 1.00 0.00 C -ATOM 704 CE LYS A 91 24.922 37.622 15.107 1.00 0.00 C -ATOM 705 NZ LYS A 91 26.054 36.686 15.117 1.00 0.00 N -ATOM 706 N NME A 92 26.544 44.265 15.167 1.00 0.00 N -ATOM 707 C NME A 92 26.336 45.699 15.416 1.00 0.00 C -ATOM 708 CH3 ACE A 93 14.176 39.915 21.578 1.00 0.00 C -ATOM 709 C ACE A 93 15.123 39.946 22.798 1.00 0.00 C -ATOM 710 O ACE A 93 14.684 40.041 23.931 1.00 0.00 O -ATOM 711 N LYS A 94 16.437 39.803 22.523 1.00 0.00 N -ATOM 712 CA LYS A 94 17.446 39.516 23.545 1.00 0.00 C -ATOM 713 C LYS A 94 18.429 40.682 23.762 1.00 0.00 C -ATOM 714 O LYS A 94 18.817 41.410 22.881 1.00 0.00 O -ATOM 715 CB LYS A 94 18.221 38.257 22.979 1.00 0.00 C -ATOM 716 CG LYS A 94 17.353 37.031 22.593 1.00 0.00 C -ATOM 717 CD LYS A 94 18.117 35.776 22.264 1.00 0.00 C -ATOM 718 CE LYS A 94 17.090 34.693 21.800 1.00 0.00 C -ATOM 719 NZ LYS A 94 17.620 33.625 21.002 1.00 0.00 N -ATOM 720 N ASN A 95 18.542 41.144 25.000 1.00 0.00 N -ATOM 721 CA ASN A 95 19.402 42.304 25.429 1.00 0.00 C -ATOM 722 C ASN A 95 20.581 41.742 26.234 1.00 0.00 C -ATOM 723 O ASN A 95 20.477 40.771 27.024 1.00 0.00 O -ATOM 724 CB ASN A 95 18.718 43.505 26.120 1.00 0.00 C -ATOM 725 CG ASN A 95 17.850 44.315 25.212 1.00 0.00 C -ATOM 726 OD1 ASN A 95 18.258 44.585 24.045 1.00 0.00 O -ATOM 727 ND2 ASN A 95 16.689 44.793 25.622 1.00 0.00 N -ATOM 728 N LEU A 96 21.727 42.442 26.068 1.00 0.00 N -ATOM 729 CA LEU A 96 23.037 42.146 26.671 1.00 0.00 C -ATOM 730 C LEU A 96 23.084 42.456 28.202 1.00 0.00 C -ATOM 731 O LEU A 96 23.751 41.743 28.948 1.00 0.00 O -ATOM 732 CB LEU A 96 24.025 43.124 26.011 1.00 0.00 C -ATOM 733 CG LEU A 96 24.159 42.960 24.514 1.00 0.00 C -ATOM 734 CD1 LEU A 96 24.783 44.206 23.886 1.00 0.00 C -ATOM 735 CD2 LEU A 96 25.126 41.805 24.133 1.00 0.00 C -ATOM 736 N LYS A 97 22.330 43.448 28.702 1.00 0.00 N -ATOM 737 CA LYS A 97 22.066 43.867 30.024 1.00 0.00 C -ATOM 738 C LYS A 97 20.827 44.718 30.172 1.00 0.00 C -ATOM 739 O LYS A 97 20.376 45.258 29.162 1.00 0.00 O -ATOM 740 CB LYS A 97 23.348 44.505 30.637 1.00 0.00 C -ATOM 741 CG LYS A 97 23.831 45.751 29.937 1.00 0.00 C -ATOM 742 CD LYS A 97 25.357 46.091 30.363 1.00 0.00 C -ATOM 743 CE LYS A 97 25.472 46.370 31.874 1.00 0.00 C -ATOM 744 NZ LYS A 97 24.787 47.659 32.286 1.00 0.00 N -ATOM 745 N NME A 98 20.288 44.645 31.419 1.00 0.00 N -ATOM 746 C NME A 98 19.069 45.332 31.810 1.00 0.00 C -ATOM 747 CH3 ACE A 99 31.813 55.130 29.418 1.00 0.00 C -ATOM 748 C ACE A 99 31.767 53.679 29.732 1.00 0.00 C -ATOM 749 O ACE A 99 32.748 52.957 29.442 1.00 0.00 O -ATOM 750 N GLU A 100 30.668 53.255 30.420 1.00 0.00 N -ATOM 751 CA GLU A 100 30.270 51.826 30.555 1.00 0.00 C -ATOM 752 C GLU A 100 30.545 50.954 29.271 1.00 0.00 C -ATOM 753 O GLU A 100 31.248 49.965 29.376 1.00 0.00 O -ATOM 754 CB GLU A 100 28.752 51.712 30.899 1.00 0.00 C -ATOM 755 CG GLU A 100 28.375 50.234 31.086 1.00 0.00 C -ATOM 756 CD GLU A 100 26.972 50.139 31.696 1.00 0.00 C -ATOM 757 OE1 GLU A 100 26.617 50.703 32.786 1.00 0.00 O -ATOM 758 OE2 GLU A 100 26.045 49.583 31.027 1.00 0.00 O -ATOM 759 N SER A 101 29.970 51.365 28.094 1.00 0.00 N -ATOM 760 CA SER A 101 30.052 50.606 26.834 1.00 0.00 C -ATOM 761 C SER A 101 31.535 50.300 26.507 1.00 0.00 C -ATOM 762 O SER A 101 31.952 49.310 25.866 1.00 0.00 O -ATOM 763 CB SER A 101 29.486 51.350 25.702 1.00 0.00 C -ATOM 764 OG SER A 101 28.100 51.595 25.861 1.00 0.00 O -ATOM 765 N ILE A 102 32.380 51.291 26.820 1.00 0.00 N -ATOM 766 CA ILE A 102 33.770 51.196 26.358 1.00 0.00 C -ATOM 767 C ILE A 102 34.439 50.019 27.112 1.00 0.00 C -ATOM 768 O ILE A 102 35.133 49.206 26.533 1.00 0.00 O -ATOM 769 CB ILE A 102 34.528 52.486 26.525 1.00 0.00 C -ATOM 770 CG2 ILE A 102 36.003 52.397 26.170 1.00 0.00 C -ATOM 771 CG1 ILE A 102 33.908 53.728 25.791 1.00 0.00 C -ATOM 772 CD1 ILE A 102 34.697 55.009 25.741 1.00 0.00 C -ATOM 773 N VAL A 103 34.239 49.968 28.411 1.00 0.00 N -ATOM 774 CA VAL A 103 34.746 48.923 29.298 1.00 0.00 C -ATOM 775 C VAL A 103 34.365 47.508 28.801 1.00 0.00 C -ATOM 776 O VAL A 103 35.172 46.662 28.497 1.00 0.00 O -ATOM 777 CB VAL A 103 34.302 49.180 30.743 1.00 0.00 C -ATOM 778 CG1 VAL A 103 35.011 48.197 31.716 1.00 0.00 C -ATOM 779 CG2 VAL A 103 34.749 50.543 31.272 1.00 0.00 C -ATOM 780 N ILE A 104 33.035 47.458 28.629 1.00 0.00 N -ATOM 781 CA ILE A 104 32.374 46.213 28.296 1.00 0.00 C -ATOM 782 C ILE A 104 32.546 45.818 26.810 1.00 0.00 C -ATOM 783 O ILE A 104 32.796 44.633 26.568 1.00 0.00 O -ATOM 784 CB ILE A 104 30.914 46.249 28.817 1.00 0.00 C -ATOM 785 CG2 ILE A 104 30.287 44.819 28.668 1.00 0.00 C -ATOM 786 CG1 ILE A 104 30.717 46.680 30.251 1.00 0.00 C -ATOM 787 CD1 ILE A 104 29.372 46.493 30.941 1.00 0.00 C -ATOM 788 N TRP A 105 32.450 46.680 25.849 1.00 0.00 N -ATOM 789 CA TRP A 105 32.432 46.349 24.401 1.00 0.00 C -ATOM 790 C TRP A 105 33.473 47.079 23.540 1.00 0.00 C -ATOM 791 O TRP A 105 33.531 46.884 22.350 1.00 0.00 O -ATOM 792 CB TRP A 105 31.091 46.565 23.851 1.00 0.00 C -ATOM 793 CG TRP A 105 29.941 45.931 24.586 1.00 0.00 C -ATOM 794 CD1 TRP A 105 29.831 44.573 24.694 1.00 0.00 C -ATOM 795 NE1 TRP A 105 28.744 44.342 25.536 1.00 0.00 N -ATOM 796 CE2 TRP A 105 28.075 45.514 25.977 1.00 0.00 C -ATOM 797 CZ2 TRP A 105 26.995 45.736 26.816 1.00 0.00 C -ATOM 798 CH2 TRP A 105 26.645 47.052 27.018 1.00 0.00 C -ATOM 799 CZ3 TRP A 105 27.404 48.099 26.532 1.00 0.00 C -ATOM 800 CE3 TRP A 105 28.465 47.841 25.653 1.00 0.00 C -ATOM 801 CD2 TRP A 105 28.864 46.521 25.375 1.00 0.00 C -ATOM 802 N GLY A 106 34.344 47.784 24.195 1.00 0.00 N -ATOM 803 CA GLY A 106 35.487 48.470 23.509 1.00 0.00 C -ATOM 804 C GLY A 106 35.134 49.676 22.629 1.00 0.00 C -ATOM 805 O GLY A 106 36.094 50.358 22.147 1.00 0.00 O -ATOM 806 N LYS A 107 33.886 50.052 22.540 1.00 0.00 N -ATOM 807 CA LYS A 107 33.309 51.201 21.787 1.00 0.00 C -ATOM 808 C LYS A 107 32.094 51.706 22.592 1.00 0.00 C -ATOM 809 O LYS A 107 31.316 50.917 23.006 1.00 0.00 O -ATOM 810 CB LYS A 107 33.087 50.856 20.267 1.00 0.00 C -ATOM 811 CG LYS A 107 32.820 49.331 20.024 1.00 0.00 C -ATOM 812 CD LYS A 107 32.290 49.235 18.592 1.00 0.00 C -ATOM 813 CE LYS A 107 32.365 47.814 18.279 1.00 0.00 C -ATOM 814 NZ LYS A 107 31.282 47.070 18.933 1.00 0.00 N -ATOM 815 N NME A 108 31.897 52.960 22.645 1.00 0.00 N -ATOM 816 C NME A 108 30.979 53.680 23.528 1.00 0.00 C -ATOM 817 CH3 ACE A 109 50.245 48.014 31.392 1.00 0.00 C -ATOM 818 C ACE A 109 48.987 48.246 30.606 1.00 0.00 C -ATOM 819 O ACE A 109 48.042 48.758 31.203 1.00 0.00 O -ATOM 820 N ILE A 110 49.024 48.095 29.283 1.00 0.00 N -ATOM 821 CA ILE A 110 47.847 48.400 28.481 1.00 0.00 C -ATOM 822 C ILE A 110 46.798 47.330 28.826 1.00 0.00 C -ATOM 823 O ILE A 110 47.093 46.168 28.603 1.00 0.00 O -ATOM 824 CB ILE A 110 48.225 48.625 27.016 1.00 0.00 C -ATOM 825 CG2 ILE A 110 47.014 48.601 26.017 1.00 0.00 C -ATOM 826 CG1 ILE A 110 49.112 49.904 26.834 1.00 0.00 C -ATOM 827 CD1 ILE A 110 50.348 49.497 26.032 1.00 0.00 C -ATOM 828 N PRO A 111 45.554 47.626 29.303 1.00 0.00 N -ATOM 829 CA PRO A 111 44.459 46.663 29.658 1.00 0.00 C -ATOM 830 C PRO A 111 43.684 46.151 28.394 1.00 0.00 C -ATOM 831 O PRO A 111 43.698 46.663 27.270 1.00 0.00 O -ATOM 832 CD PRO A 111 45.296 48.987 29.902 1.00 0.00 C -ATOM 833 CG PRO A 111 44.389 48.645 31.049 1.00 0.00 C -ATOM 834 CB PRO A 111 43.508 47.409 30.624 1.00 0.00 C -ATOM 835 N SER A 112 42.940 45.154 28.688 1.00 0.00 N -ATOM 836 CA SER A 112 42.172 44.304 27.819 1.00 0.00 C -ATOM 837 C SER A 112 40.732 44.795 27.694 1.00 0.00 C -ATOM 838 O SER A 112 40.213 45.355 28.644 1.00 0.00 O -ATOM 839 CB SER A 112 42.212 42.754 28.163 1.00 0.00 C -ATOM 840 OG SER A 112 41.653 42.579 29.437 1.00 0.00 O -ATOM 841 N ILE A 113 40.033 44.490 26.601 1.00 0.00 N -ATOM 842 CA ILE A 113 38.514 44.802 26.621 1.00 0.00 C -ATOM 843 C ILE A 113 37.871 43.946 27.750 1.00 0.00 C -ATOM 844 O ILE A 113 38.223 42.775 27.903 1.00 0.00 O -ATOM 845 CB ILE A 113 37.867 44.672 25.184 1.00 0.00 C -ATOM 846 CG2 ILE A 113 36.416 44.879 25.238 1.00 0.00 C -ATOM 847 CG1 ILE A 113 38.580 45.628 24.149 1.00 0.00 C -ATOM 848 CD1 ILE A 113 38.240 45.383 22.659 1.00 0.00 C -ATOM 849 N ASN A 114 37.038 44.604 28.463 1.00 0.00 N -ATOM 850 CA ASN A 114 36.268 44.012 29.548 1.00 0.00 C -ATOM 851 C ASN A 114 37.055 43.286 30.653 1.00 0.00 C -ATOM 852 O ASN A 114 36.518 42.531 31.452 1.00 0.00 O -ATOM 853 CB ASN A 114 35.179 43.187 28.741 1.00 0.00 C -ATOM 854 CG ASN A 114 34.033 42.681 29.582 1.00 0.00 C -ATOM 855 OD1 ASN A 114 33.605 43.260 30.594 1.00 0.00 O -ATOM 856 ND2 ASN A 114 33.549 41.504 29.341 1.00 0.00 N -ATOM 857 N ASN A 115 38.362 43.430 30.860 1.00 0.00 N -ATOM 858 CA ASN A 115 39.195 42.966 31.951 1.00 0.00 C -ATOM 859 C ASN A 115 39.427 41.398 31.981 1.00 0.00 C -ATOM 860 O ASN A 115 39.731 40.844 32.990 1.00 0.00 O -ATOM 861 CB ASN A 115 38.798 43.607 33.211 1.00 0.00 C -ATOM 862 CG ASN A 115 38.478 45.096 33.203 1.00 0.00 C -ATOM 863 OD1 ASN A 115 39.227 45.862 32.701 1.00 0.00 O -ATOM 864 ND2 ASN A 115 37.319 45.440 33.670 1.00 0.00 N -ATOM 865 N GLU A 116 39.161 40.719 30.884 1.00 0.00 N -ATOM 866 CA GLU A 116 39.133 39.321 30.581 1.00 0.00 C -ATOM 867 C GLU A 116 40.511 38.662 30.812 1.00 0.00 C -ATOM 868 O GLU A 116 40.607 37.572 31.392 1.00 0.00 O -ATOM 869 CB GLU A 116 38.443 39.135 29.192 1.00 0.00 C -ATOM 870 CG GLU A 116 37.056 39.660 29.138 1.00 0.00 C -ATOM 871 CD GLU A 116 36.194 39.321 27.924 1.00 0.00 C -ATOM 872 OE1 GLU A 116 36.650 38.593 26.948 1.00 0.00 O -ATOM 873 OE2 GLU A 116 35.003 39.734 27.901 1.00 0.00 O -ATOM 874 N THR A 117 41.580 39.366 30.481 1.00 0.00 N -ATOM 875 CA THR A 117 42.976 38.967 30.860 1.00 0.00 C -ATOM 876 C THR A 117 43.836 40.065 31.528 1.00 0.00 C -ATOM 877 O THR A 117 43.765 41.220 31.022 1.00 0.00 O -ATOM 878 CB THR A 117 43.707 38.531 29.569 1.00 0.00 C -ATOM 879 CG2 THR A 117 43.167 37.256 28.902 1.00 0.00 C -ATOM 880 OG1 THR A 117 43.574 39.505 28.605 1.00 0.00 O -ATOM 881 N PRO A 118 44.687 39.795 32.496 1.00 0.00 N -ATOM 882 CA PRO A 118 45.695 40.772 32.914 1.00 0.00 C -ATOM 883 C PRO A 118 46.725 41.213 31.905 1.00 0.00 C -ATOM 884 O PRO A 118 46.985 40.601 30.914 1.00 0.00 O -ATOM 885 CD PRO A 118 44.855 38.577 33.273 1.00 0.00 C -ATOM 886 CG PRO A 118 45.388 39.041 34.607 1.00 0.00 C -ATOM 887 CB PRO A 118 46.410 40.009 34.114 1.00 0.00 C -ATOM 888 N GLY A 119 47.312 42.401 32.186 1.00 0.00 N -ATOM 889 CA GLY A 119 48.130 43.252 31.293 1.00 0.00 C -ATOM 890 C GLY A 119 49.601 43.003 31.487 1.00 0.00 C -ATOM 891 O GLY A 119 50.082 42.554 32.591 1.00 0.00 O -ATOM 892 N ILE A 120 50.353 43.164 30.416 1.00 0.00 N -ATOM 893 CA ILE A 120 51.835 43.184 30.416 1.00 0.00 C -ATOM 894 C ILE A 120 52.415 44.549 30.642 1.00 0.00 C -ATOM 895 O ILE A 120 51.953 45.568 30.157 1.00 0.00 O -ATOM 896 CB ILE A 120 52.397 42.384 29.188 1.00 0.00 C -ATOM 897 CG2 ILE A 120 53.903 42.480 29.029 1.00 0.00 C -ATOM 898 CG1 ILE A 120 52.013 40.889 29.312 1.00 0.00 C -ATOM 899 CD1 ILE A 120 51.701 40.332 27.877 1.00 0.00 C -ATOM 900 N NME A 121 53.593 44.624 31.253 1.00 0.00 N -ATOM 901 C NME A 121 54.397 45.850 31.274 1.00 0.00 C -TER 901 NME A 121 -END diff --git a/atm/hiv-rt/scripts/analyze.sh b/atm/hiv-rt/scripts/analyze.sh deleted file mode 100755 index 4901cd1..0000000 --- a/atm/hiv-rt/scripts/analyze.sh +++ /dev/null @@ -1,40 +0,0 @@ -#!/bin/bash - -#usage: -# -# analyze.sh [ discard_low ] [ discard_high ] -# - - -many=1000000 - -if [ $# -eq 0 ] -then - discard_samples_low=0 - discard_samples_high=$many -else - if [ $# -eq 1 ] - then - discard_samples_low=$1 - discard_samples_high=$many - else - discard_samples_low=$1 - discard_samples_high=$2 - fi -fi - - -rm -f result.log Rplots.pdf p-*.dat || exit 1 - -#get the jobname from the name of the current folder -jobname=$(basename $PWD) - -if [ -f r0/${jobname}.out ] ; then - - R CMD BATCH -${jobname} -${discard_samples_low} -${discard_samples_high} uwham_analysis.R || exit 1 - res=`grep -e '^DDGb =' uwham_analysis.Rout` || exit 1 - - echo ${res} -else - echo "One or more replica directories are missing" -fi diff --git a/atm/hiv-rt/scripts/asyncre_template.cntl b/atm/hiv-rt/scripts/asyncre_template.cntl deleted file mode 100644 index d523bda..0000000 --- a/atm/hiv-rt/scripts/asyncre_template.cntl +++ /dev/null @@ -1,45 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '300' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = " 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0" -DISPLACEMENT = ' , , ' -WALL_TIME = 3000 -MAX_SAMPLES = 300 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = '20000' -PRNT_FREQUENCY = '20000' -TRJ_FREQUENCY = '20000' -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = -CM_KF = 25.00 -CM_TOL = 5 -POS_RESTRAINED_ATOMS = -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 25.0 -ALIGN_K_PSI = 25.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -OPENMM_PLATFORM = CUDA -VERBOSE = 'no' diff --git a/atm/hiv-rt/scripts/free_energies_template.sh b/atm/hiv-rt/scripts/free_energies_template.sh deleted file mode 100644 index a11b4e1..0000000 --- a/atm/hiv-rt/scripts/free_energies_template.sh +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash - -for pair in ; do - ( cd -${pair} && res=`./analyze.sh 20` && echo "$pair $res") -done diff --git a/atm/hiv-rt/scripts/hiv-rt-amber.pdb b/atm/hiv-rt/scripts/hiv-rt-amber.pdb deleted file mode 100644 index f131900..0000000 --- a/atm/hiv-rt/scripts/hiv-rt-amber.pdb +++ /dev/null @@ -1,904 +0,0 @@ -CRYST1 72.535 71.091 70.541 90.00 90.00 90.00 P 1 -ATOM 1 CH3 ACE A 1 51.744 45.568 45.966 1.00 0.00 C -ATOM 2 C ACE A 1 50.626 45.800 45.052 1.00 0.00 C -ATOM 3 O ACE A 1 49.640 46.454 45.447 1.00 0.00 O -ATOM 4 N TRP A 2 50.732 45.351 43.793 1.00 0.00 N -ATOM 5 CA TRP A 2 49.674 45.448 42.819 1.00 0.00 C -ATOM 6 C TRP A 2 48.604 44.426 42.947 1.00 0.00 C -ATOM 7 O TRP A 2 48.641 43.195 42.934 1.00 0.00 O -ATOM 8 CB TRP A 2 50.402 45.154 41.425 1.00 0.00 C -ATOM 9 CG TRP A 2 49.474 45.334 40.256 1.00 0.00 C -ATOM 10 CD1 TRP A 2 49.153 44.348 39.382 1.00 0.00 C -ATOM 11 NE1 TRP A 2 48.302 44.800 38.387 1.00 0.00 N -ATOM 12 CE2 TRP A 2 47.986 46.132 38.590 1.00 0.00 C -ATOM 13 CZ2 TRP A 2 47.037 46.960 37.947 1.00 0.00 C -ATOM 14 CH2 TRP A 2 46.955 48.281 38.408 1.00 0.00 C -ATOM 15 CZ3 TRP A 2 47.798 48.740 39.433 1.00 0.00 C -ATOM 16 CE3 TRP A 2 48.670 47.889 40.134 1.00 0.00 C -ATOM 17 CD2 TRP A 2 48.737 46.531 39.755 1.00 0.00 C -ATOM 18 N GLU A 3 47.360 45.008 42.995 1.00 0.00 N -ATOM 19 CA GLU A 3 46.131 44.233 43.231 1.00 0.00 C -ATOM 20 C GLU A 3 45.379 43.742 41.981 1.00 0.00 C -ATOM 21 O GLU A 3 44.397 44.424 41.509 1.00 0.00 O -ATOM 22 CB GLU A 3 45.170 45.146 44.076 1.00 0.00 C -ATOM 23 CG GLU A 3 45.700 45.397 45.490 1.00 0.00 C -ATOM 24 CD GLU A 3 45.959 44.149 46.377 1.00 0.00 C -ATOM 25 OE1 GLU A 3 45.510 43.059 46.064 1.00 0.00 O -ATOM 26 OE2 GLU A 3 46.582 44.258 47.472 1.00 0.00 O -ATOM 27 N VAL A 4 45.853 42.622 41.383 1.00 0.00 N -ATOM 28 CA VAL A 4 45.358 42.207 40.016 1.00 0.00 C -ATOM 29 C VAL A 4 43.869 41.864 39.898 1.00 0.00 C -ATOM 30 O VAL A 4 43.286 41.832 38.805 1.00 0.00 O -ATOM 31 CB VAL A 4 46.205 40.986 39.497 1.00 0.00 C -ATOM 32 CG1 VAL A 4 46.037 39.746 40.476 1.00 0.00 C -ATOM 33 CG2 VAL A 4 45.837 40.380 38.122 1.00 0.00 C -ATOM 34 N GLN A 5 43.150 41.602 41.042 1.00 0.00 N -ATOM 35 CA GLN A 5 41.726 41.172 41.023 1.00 0.00 C -ATOM 36 C GLN A 5 40.763 42.337 41.028 1.00 0.00 C -ATOM 37 O GLN A 5 39.589 42.032 40.965 1.00 0.00 O -ATOM 38 CB GLN A 5 41.347 40.205 42.183 1.00 0.00 C -ATOM 39 CG GLN A 5 42.285 39.098 42.578 1.00 0.00 C -ATOM 40 CD GLN A 5 42.096 38.541 43.946 1.00 0.00 C -ATOM 41 OE1 GLN A 5 40.995 38.698 44.508 1.00 0.00 O -ATOM 42 NE2 GLN A 5 43.074 37.790 44.386 1.00 0.00 N -ATOM 43 N LEU A 6 41.215 43.553 41.014 1.00 0.00 N -ATOM 44 CA LEU A 6 40.304 44.684 40.888 1.00 0.00 C -ATOM 45 C LEU A 6 39.883 44.899 39.407 1.00 0.00 C -ATOM 46 O LEU A 6 40.623 44.582 38.522 1.00 0.00 O -ATOM 47 CB LEU A 6 40.806 45.855 41.655 1.00 0.00 C -ATOM 48 CG LEU A 6 41.232 45.641 43.149 1.00 0.00 C -ATOM 49 CD1 LEU A 6 42.057 46.905 43.549 1.00 0.00 C -ATOM 50 CD2 LEU A 6 40.087 45.385 44.272 1.00 0.00 C -ATOM 51 N GLY A 7 38.712 45.460 39.237 1.00 0.00 N -ATOM 52 CA GLY A 7 38.036 45.547 37.910 1.00 0.00 C -ATOM 53 C GLY A 7 37.810 44.173 37.293 1.00 0.00 C -ATOM 54 O GLY A 7 38.374 43.895 36.290 1.00 0.00 O -ATOM 55 N ILE A 8 36.901 43.376 37.836 1.00 0.00 N -ATOM 56 CA ILE A 8 36.432 42.101 37.172 1.00 0.00 C -ATOM 57 C ILE A 8 35.665 42.235 35.866 1.00 0.00 C -ATOM 58 O ILE A 8 35.151 43.312 35.614 1.00 0.00 O -ATOM 59 CB ILE A 8 35.606 41.217 38.059 1.00 0.00 C -ATOM 60 CG2 ILE A 8 36.430 40.903 39.314 1.00 0.00 C -ATOM 61 CG1 ILE A 8 34.346 41.927 38.535 1.00 0.00 C -ATOM 62 CD1 ILE A 8 33.093 41.107 38.754 1.00 0.00 C -ATOM 63 N PRO A 9 35.520 41.240 34.994 1.00 0.00 N -ATOM 64 CA PRO A 9 34.650 41.233 33.837 1.00 0.00 C -ATOM 65 C PRO A 9 33.146 41.383 34.099 1.00 0.00 C -ATOM 66 O PRO A 9 32.620 40.816 35.062 1.00 0.00 O -ATOM 67 CD PRO A 9 36.328 40.021 34.947 1.00 0.00 C -ATOM 68 CG PRO A 9 36.458 39.679 33.526 1.00 0.00 C -ATOM 69 CB PRO A 9 35.042 39.993 32.988 1.00 0.00 C -ATOM 70 N HIS A 10 32.507 42.153 33.234 1.00 0.00 N -ATOM 71 CA HIS A 10 31.092 42.194 33.150 1.00 0.00 C -ATOM 72 C HIS A 10 30.571 41.050 32.150 1.00 0.00 C -ATOM 73 O HIS A 10 30.936 41.145 30.990 1.00 0.00 O -ATOM 74 CB HIS A 10 30.507 43.613 32.875 1.00 0.00 C -ATOM 75 CG HIS A 10 29.004 43.637 33.129 1.00 0.00 C -ATOM 76 ND1 HIS A 10 28.036 42.870 32.518 1.00 0.00 N -ATOM 77 CE1 HIS A 10 26.807 43.361 32.935 1.00 0.00 C -ATOM 78 NE2 HIS A 10 26.975 44.242 33.900 1.00 0.00 N -ATOM 79 CD2 HIS A 10 28.306 44.440 33.934 1.00 0.00 C -ATOM 80 N PRO A 11 29.728 40.084 32.540 1.00 0.00 N -ATOM 81 CA PRO A 11 29.209 39.025 31.736 1.00 0.00 C -ATOM 82 C PRO A 11 28.428 39.434 30.454 1.00 0.00 C -ATOM 83 O PRO A 11 28.365 38.615 29.505 1.00 0.00 O -ATOM 84 CD PRO A 11 29.148 39.986 33.905 1.00 0.00 C -ATOM 85 CG PRO A 11 28.100 38.834 33.853 1.00 0.00 C -ATOM 86 CB PRO A 11 28.530 38.047 32.597 1.00 0.00 C -ATOM 87 N ALA A 12 28.057 40.685 30.336 1.00 0.00 N -ATOM 88 CA ALA A 12 27.479 41.269 29.135 1.00 0.00 C -ATOM 89 C ALA A 12 28.544 41.486 28.084 1.00 0.00 C -ATOM 90 O ALA A 12 28.154 41.746 26.953 1.00 0.00 O -ATOM 91 CB ALA A 12 26.902 42.645 29.466 1.00 0.00 C -ATOM 92 N GLY A 13 29.862 41.414 28.414 1.00 0.00 N -ATOM 93 CA GLY A 13 30.928 41.483 27.453 1.00 0.00 C -ATOM 94 C GLY A 13 31.550 40.081 27.188 1.00 0.00 C -ATOM 95 O GLY A 13 32.157 39.941 26.140 1.00 0.00 O -ATOM 96 N LEU A 14 31.244 39.067 28.010 1.00 0.00 N -ATOM 97 CA LEU A 14 31.721 37.647 27.781 1.00 0.00 C -ATOM 98 C LEU A 14 31.100 36.985 26.559 1.00 0.00 C -ATOM 99 O LEU A 14 30.036 37.436 26.157 1.00 0.00 O -ATOM 100 CB LEU A 14 31.571 36.895 29.165 1.00 0.00 C -ATOM 101 CG LEU A 14 32.411 37.347 30.398 1.00 0.00 C -ATOM 102 CD1 LEU A 14 32.288 36.370 31.588 1.00 0.00 C -ATOM 103 CD2 LEU A 14 33.827 37.506 30.085 1.00 0.00 C -ATOM 104 N LYS A 15 31.712 36.004 25.941 1.00 0.00 N -ATOM 105 CA LYS A 15 31.299 35.332 24.706 1.00 0.00 C -ATOM 106 C LYS A 15 30.841 33.892 24.996 1.00 0.00 C -ATOM 107 O LYS A 15 31.426 33.266 25.869 1.00 0.00 O -ATOM 108 CB LYS A 15 32.431 35.188 23.646 1.00 0.00 C -ATOM 109 CG LYS A 15 32.811 36.379 22.768 1.00 0.00 C -ATOM 110 CD LYS A 15 33.057 37.723 23.502 1.00 0.00 C -ATOM 111 CE LYS A 15 34.179 37.629 24.571 1.00 0.00 C -ATOM 112 NZ LYS A 15 34.590 38.934 24.995 1.00 0.00 N -ATOM 113 N LYS A 16 29.867 33.324 24.221 1.00 0.00 N -ATOM 114 CA LYS A 16 29.358 31.933 24.566 1.00 0.00 C -ATOM 115 C LYS A 16 30.463 30.901 24.657 1.00 0.00 C -ATOM 116 O LYS A 16 31.465 31.040 23.903 1.00 0.00 O -ATOM 117 CB LYS A 16 28.179 31.653 23.607 1.00 0.00 C -ATOM 118 CG LYS A 16 28.678 31.112 22.258 1.00 0.00 C -ATOM 119 CD LYS A 16 27.545 30.784 21.270 1.00 0.00 C -ATOM 120 CE LYS A 16 28.151 30.209 19.988 1.00 0.00 C -ATOM 121 NZ LYS A 16 28.712 28.814 20.162 1.00 0.00 N -ATOM 122 N LYS A 17 30.124 29.734 25.256 1.00 0.00 N -ATOM 123 CA LYS A 17 31.082 28.557 25.187 1.00 0.00 C -ATOM 124 C LYS A 17 30.417 27.135 25.053 1.00 0.00 C -ATOM 125 O LYS A 17 29.711 26.731 26.000 1.00 0.00 O -ATOM 126 CB LYS A 17 32.111 28.533 26.328 1.00 0.00 C -ATOM 127 CG LYS A 17 33.218 29.638 26.424 1.00 0.00 C -ATOM 128 CD LYS A 17 34.171 29.610 25.182 1.00 0.00 C -ATOM 129 CE LYS A 17 34.408 30.984 24.628 1.00 0.00 C -ATOM 130 NZ LYS A 17 34.985 30.964 23.236 1.00 0.00 N -ATOM 131 N LYS A 18 30.701 26.409 23.994 1.00 0.00 N -ATOM 132 CA LYS A 18 30.235 24.950 23.897 1.00 0.00 C -ATOM 133 C LYS A 18 30.789 24.048 25.023 1.00 0.00 C -ATOM 134 O LYS A 18 30.173 23.085 25.394 1.00 0.00 O -ATOM 135 CB LYS A 18 30.451 24.287 22.478 1.00 0.00 C -ATOM 136 CG LYS A 18 29.633 24.968 21.428 1.00 0.00 C -ATOM 137 CD LYS A 18 29.808 24.302 20.048 1.00 0.00 C -ATOM 138 CE LYS A 18 28.560 24.574 19.251 1.00 0.00 C -ATOM 139 NZ LYS A 18 28.400 23.456 18.297 1.00 0.00 N -ATOM 140 N SER A 19 32.026 24.392 25.470 1.00 0.00 N -ATOM 141 CA SER A 19 32.749 23.707 26.556 1.00 0.00 C -ATOM 142 C SER A 19 33.364 24.766 27.474 1.00 0.00 C -ATOM 143 O SER A 19 34.110 25.597 26.949 1.00 0.00 O -ATOM 144 CB SER A 19 33.723 22.667 26.056 1.00 0.00 C -ATOM 145 OG SER A 19 33.183 21.798 25.121 1.00 0.00 O -ATOM 146 N VAL A 20 33.192 24.563 28.789 1.00 0.00 N -ATOM 147 CA VAL A 20 34.064 25.127 29.838 1.00 0.00 C -ATOM 148 C VAL A 20 34.359 24.040 30.893 1.00 0.00 C -ATOM 149 O VAL A 20 33.490 23.273 31.409 1.00 0.00 O -ATOM 150 CB VAL A 20 33.538 26.371 30.508 1.00 0.00 C -ATOM 151 CG1 VAL A 20 34.411 26.886 31.687 1.00 0.00 C -ATOM 152 CG2 VAL A 20 33.447 27.557 29.532 1.00 0.00 C -ATOM 153 N THR A 21 35.624 23.825 31.229 1.00 0.00 N -ATOM 154 CA THR A 21 36.110 22.812 32.129 1.00 0.00 C -ATOM 155 C THR A 21 37.132 23.474 33.171 1.00 0.00 C -ATOM 156 O THR A 21 37.991 24.251 32.849 1.00 0.00 O -ATOM 157 CB THR A 21 36.789 21.698 31.289 1.00 0.00 C -ATOM 158 CG2 THR A 21 36.999 20.386 32.123 1.00 0.00 C -ATOM 159 OG1 THR A 21 35.954 21.266 30.174 1.00 0.00 O -ATOM 160 N VAL A 22 37.072 23.021 34.398 1.00 0.00 N -ATOM 161 CA VAL A 22 38.009 23.477 35.467 1.00 0.00 C -ATOM 162 C VAL A 22 39.166 22.492 35.727 1.00 0.00 C -ATOM 163 O VAL A 22 39.082 21.272 35.821 1.00 0.00 O -ATOM 164 CB VAL A 22 37.145 23.659 36.764 1.00 0.00 C -ATOM 165 CG1 VAL A 22 37.928 24.392 37.856 1.00 0.00 C -ATOM 166 CG2 VAL A 22 35.813 24.426 36.620 1.00 0.00 C -ATOM 167 N LEU A 23 40.335 23.129 35.920 1.00 0.00 N -ATOM 168 CA LEU A 23 41.549 22.527 36.440 1.00 0.00 C -ATOM 169 C LEU A 23 41.792 22.901 37.931 1.00 0.00 C -ATOM 170 O LEU A 23 41.695 24.091 38.318 1.00 0.00 O -ATOM 171 CB LEU A 23 42.830 22.978 35.705 1.00 0.00 C -ATOM 172 CG LEU A 23 43.049 22.350 34.284 1.00 0.00 C -ATOM 173 CD1 LEU A 23 42.247 23.180 33.217 1.00 0.00 C -ATOM 174 CD2 LEU A 23 44.536 22.296 33.908 1.00 0.00 C -ATOM 175 N ASP A 24 42.150 21.911 38.696 1.00 0.00 N -ATOM 176 CA ASP A 24 42.519 22.039 40.130 1.00 0.00 C -ATOM 177 C ASP A 24 43.932 22.555 40.375 1.00 0.00 C -ATOM 178 O ASP A 24 44.912 21.755 40.410 1.00 0.00 O -ATOM 179 CB ASP A 24 42.211 20.786 40.928 1.00 0.00 C -ATOM 180 CG ASP A 24 42.531 20.864 42.452 1.00 0.00 C -ATOM 181 OD1 ASP A 24 43.133 21.863 42.911 1.00 0.00 O -ATOM 182 OD2 ASP A 24 42.271 19.867 43.181 1.00 0.00 O -ATOM 183 N VAL A 25 44.129 23.856 40.491 1.00 0.00 N -ATOM 184 CA VAL A 25 45.460 24.421 40.810 1.00 0.00 C -ATOM 185 C VAL A 25 45.826 24.484 42.244 1.00 0.00 C -ATOM 186 O VAL A 25 47.018 24.489 42.515 1.00 0.00 O -ATOM 187 CB VAL A 25 45.649 25.731 40.097 1.00 0.00 C -ATOM 188 CG1 VAL A 25 45.469 25.790 38.572 1.00 0.00 C -ATOM 189 CG2 VAL A 25 44.758 26.839 40.674 1.00 0.00 C -ATOM 190 N GLY A 26 44.923 24.267 43.184 1.00 0.00 N -ATOM 191 CA GLY A 26 45.195 24.158 44.627 1.00 0.00 C -ATOM 192 C GLY A 26 45.835 22.818 45.074 1.00 0.00 C -ATOM 193 O GLY A 26 46.532 22.715 46.066 1.00 0.00 O -ATOM 194 N NME A 27 45.718 21.758 44.232 1.00 0.00 N -ATOM 195 C NME A 27 46.008 20.370 44.622 1.00 0.00 C -ATOM 196 CH3 ACE A 28 54.291 31.471 26.927 1.00 0.00 C -ATOM 197 C ACE A 28 52.950 30.879 26.574 1.00 0.00 C -ATOM 198 O ACE A 28 52.417 31.093 25.576 1.00 0.00 O -ATOM 199 N PHE A 29 52.466 29.921 27.396 1.00 0.00 N -ATOM 200 CA PHE A 29 51.495 28.890 27.073 1.00 0.00 C -ATOM 201 C PHE A 29 50.191 29.511 26.507 1.00 0.00 C -ATOM 202 O PHE A 29 49.610 28.977 25.541 1.00 0.00 O -ATOM 203 CB PHE A 29 51.236 28.076 28.327 1.00 0.00 C -ATOM 204 CG PHE A 29 49.755 27.601 28.489 1.00 0.00 C -ATOM 205 CD1 PHE A 29 49.390 26.324 27.964 1.00 0.00 C -ATOM 206 CE1 PHE A 29 48.037 25.937 27.954 1.00 0.00 C -ATOM 207 CZ PHE A 29 47.059 26.787 28.472 1.00 0.00 C -ATOM 208 CE2 PHE A 29 47.487 27.901 29.210 1.00 0.00 C -ATOM 209 CD2 PHE A 29 48.785 28.326 29.230 1.00 0.00 C -ATOM 210 N ALA A 30 49.724 30.609 27.113 1.00 0.00 N -ATOM 211 CA ALA A 30 48.394 31.140 26.742 1.00 0.00 C -ATOM 212 C ALA A 30 48.208 31.648 25.253 1.00 0.00 C -ATOM 213 O ALA A 30 47.175 31.367 24.682 1.00 0.00 O -ATOM 214 CB ALA A 30 48.067 32.197 27.716 1.00 0.00 C -ATOM 215 N ALA A 31 49.234 32.206 24.652 1.00 0.00 N -ATOM 216 CA ALA A 31 49.237 32.537 23.218 1.00 0.00 C -ATOM 217 C ALA A 31 49.605 31.415 22.297 1.00 0.00 C -ATOM 218 O ALA A 31 49.254 31.576 21.114 1.00 0.00 O -ATOM 219 CB ALA A 31 50.155 33.767 23.045 1.00 0.00 C -ATOM 220 N GLN A 32 50.221 30.329 22.683 1.00 0.00 N -ATOM 221 CA GLN A 32 50.477 29.078 21.891 1.00 0.00 C -ATOM 222 C GLN A 32 49.261 28.236 21.733 1.00 0.00 C -ATOM 223 O GLN A 32 49.266 27.167 21.118 1.00 0.00 O -ATOM 224 CB GLN A 32 51.650 28.236 22.456 1.00 0.00 C -ATOM 225 CG GLN A 32 52.998 28.947 22.658 1.00 0.00 C -ATOM 226 CD GLN A 32 53.877 28.321 23.696 1.00 0.00 C -ATOM 227 OE1 GLN A 32 53.527 27.256 24.221 1.00 0.00 O -ATOM 228 NE2 GLN A 32 54.972 28.865 24.033 1.00 0.00 N -ATOM 229 N ASN A 33 48.093 28.725 22.198 1.00 0.00 N -ATOM 230 CA ASN A 33 46.787 28.140 22.013 1.00 0.00 C -ATOM 231 C ASN A 33 45.663 29.088 21.500 1.00 0.00 C -ATOM 232 O ASN A 33 44.796 29.490 22.305 1.00 0.00 O -ATOM 233 CB ASN A 33 46.403 27.460 23.350 1.00 0.00 C -ATOM 234 CG ASN A 33 47.345 26.349 23.820 1.00 0.00 C -ATOM 235 OD1 ASN A 33 47.173 25.185 23.568 1.00 0.00 O -ATOM 236 ND2 ASN A 33 48.277 26.632 24.684 1.00 0.00 N -ATOM 237 N PRO A 34 45.656 29.516 20.181 1.00 0.00 N -ATOM 238 CA PRO A 34 44.842 30.629 19.746 1.00 0.00 C -ATOM 239 C PRO A 34 43.290 30.409 19.931 1.00 0.00 C -ATOM 240 O PRO A 34 42.599 31.393 20.132 1.00 0.00 O -ATOM 241 CD PRO A 34 46.646 29.135 19.191 1.00 0.00 C -ATOM 242 CG PRO A 34 46.538 30.294 18.203 1.00 0.00 C -ATOM 243 CB PRO A 34 45.144 30.966 18.326 1.00 0.00 C -ATOM 244 N ASP A 35 42.778 29.193 19.988 1.00 0.00 N -ATOM 245 CA ASP A 35 41.429 28.782 19.882 1.00 0.00 C -ATOM 246 C ASP A 35 40.618 28.802 21.187 1.00 0.00 C -ATOM 247 O ASP A 35 39.438 28.464 21.242 1.00 0.00 O -ATOM 248 CB ASP A 35 41.294 27.311 19.239 1.00 0.00 C -ATOM 249 CG ASP A 35 42.116 27.063 18.033 1.00 0.00 C -ATOM 250 OD1 ASP A 35 42.916 26.039 18.061 1.00 0.00 O -ATOM 251 OD2 ASP A 35 42.072 27.860 17.022 1.00 0.00 O -ATOM 252 N ILE A 36 41.236 29.018 22.361 1.00 0.00 N -ATOM 253 CA ILE A 36 40.648 28.810 23.745 1.00 0.00 C -ATOM 254 C ILE A 36 40.559 30.134 24.546 1.00 0.00 C -ATOM 255 O ILE A 36 41.286 31.122 24.284 1.00 0.00 O -ATOM 256 CB ILE A 36 41.344 27.676 24.465 1.00 0.00 C -ATOM 257 CG2 ILE A 36 41.290 26.401 23.544 1.00 0.00 C -ATOM 258 CG1 ILE A 36 42.729 28.116 24.821 1.00 0.00 C -ATOM 259 CD1 ILE A 36 43.433 27.145 25.829 1.00 0.00 C -ATOM 260 N VAL A 37 39.614 30.254 25.480 1.00 0.00 N -ATOM 261 CA VAL A 37 39.592 31.388 26.501 1.00 0.00 C -ATOM 262 C VAL A 37 39.934 30.782 27.886 1.00 0.00 C -ATOM 263 O VAL A 37 39.571 29.655 28.259 1.00 0.00 O -ATOM 264 CB VAL A 37 38.238 32.217 26.538 1.00 0.00 C -ATOM 265 CG1 VAL A 37 37.907 32.970 25.200 1.00 0.00 C -ATOM 266 CG2 VAL A 37 36.999 31.431 26.953 1.00 0.00 C -ATOM 267 N ILE A 38 40.779 31.561 28.658 1.00 0.00 N -ATOM 268 CA ILE A 38 41.333 31.153 29.970 1.00 0.00 C -ATOM 269 C ILE A 38 41.020 32.208 31.084 1.00 0.00 C -ATOM 270 O ILE A 38 41.522 33.342 30.994 1.00 0.00 O -ATOM 271 CB ILE A 38 42.850 30.820 29.845 1.00 0.00 C -ATOM 272 CG2 ILE A 38 43.307 30.354 31.297 1.00 0.00 C -ATOM 273 CG1 ILE A 38 43.203 29.786 28.753 1.00 0.00 C -ATOM 274 CD1 ILE A 38 44.382 30.307 27.834 1.00 0.00 C -ATOM 275 N TYR A 39 40.546 31.857 32.285 1.00 0.00 N -ATOM 276 CA TYR A 39 40.353 32.754 33.438 1.00 0.00 C -ATOM 277 C TYR A 39 40.825 31.876 34.635 1.00 0.00 C -ATOM 278 O TYR A 39 40.725 30.647 34.660 1.00 0.00 O -ATOM 279 CB TYR A 39 38.871 33.199 33.557 1.00 0.00 C -ATOM 280 CG TYR A 39 38.452 33.975 34.702 1.00 0.00 C -ATOM 281 CD1 TYR A 39 38.938 35.267 34.887 1.00 0.00 C -ATOM 282 CE1 TYR A 39 38.596 35.942 36.070 1.00 0.00 C -ATOM 283 CZ TYR A 39 37.703 35.357 36.985 1.00 0.00 C -ATOM 284 OH TYR A 39 37.392 35.904 38.171 1.00 0.00 O -ATOM 285 CE2 TYR A 39 37.216 34.018 36.784 1.00 0.00 C -ATOM 286 CD2 TYR A 39 37.582 33.376 35.608 1.00 0.00 C -ATOM 287 N GLN A 40 41.402 32.470 35.725 1.00 0.00 N -ATOM 288 CA GLN A 40 41.937 31.782 36.893 1.00 0.00 C -ATOM 289 C GLN A 40 41.649 32.610 38.141 1.00 0.00 C -ATOM 290 O GLN A 40 41.966 33.761 38.072 1.00 0.00 O -ATOM 291 CB GLN A 40 43.489 31.609 36.761 1.00 0.00 C -ATOM 292 CG GLN A 40 44.012 30.732 37.976 1.00 0.00 C -ATOM 293 CD GLN A 40 45.465 30.406 37.870 1.00 0.00 C -ATOM 294 OE1 GLN A 40 46.023 30.248 36.769 1.00 0.00 O -ATOM 295 NE2 GLN A 40 46.089 30.136 39.032 1.00 0.00 N -ATOM 296 N TYR A 41 41.146 31.965 39.244 1.00 0.00 N -ATOM 297 CA TYR A 41 40.756 32.624 40.480 1.00 0.00 C -ATOM 298 C TYR A 41 40.869 31.688 41.743 1.00 0.00 C -ATOM 299 O TYR A 41 40.362 30.542 41.665 1.00 0.00 O -ATOM 300 CB TYR A 41 39.366 33.236 40.431 1.00 0.00 C -ATOM 301 CG TYR A 41 39.045 33.988 41.672 1.00 0.00 C -ATOM 302 CD1 TYR A 41 39.585 35.252 41.951 1.00 0.00 C -ATOM 303 CE1 TYR A 41 39.238 35.840 43.187 1.00 0.00 C -ATOM 304 CZ TYR A 41 38.257 35.289 44.068 1.00 0.00 C -ATOM 305 OH TYR A 41 38.011 35.976 45.270 1.00 0.00 O -ATOM 306 CE2 TYR A 41 37.588 34.137 43.724 1.00 0.00 C -ATOM 307 CD2 TYR A 41 38.012 33.489 42.549 1.00 0.00 C -ATOM 308 N MET A 42 41.479 32.159 42.857 1.00 0.00 N -ATOM 309 CA MET A 42 41.773 31.355 44.037 1.00 0.00 C -ATOM 310 C MET A 42 42.404 29.950 43.730 1.00 0.00 C -ATOM 311 O MET A 42 43.569 29.955 43.268 1.00 0.00 O -ATOM 312 CB MET A 42 40.464 31.291 44.911 1.00 0.00 C -ATOM 313 CG MET A 42 40.115 32.695 45.509 1.00 0.00 C -ATOM 314 SD MET A 42 41.395 33.458 46.563 1.00 0.00 S -ATOM 315 CE MET A 42 41.225 35.174 46.067 1.00 0.00 C -ATOM 316 N ASP A 43 41.645 28.873 43.754 1.00 0.00 N -ATOM 317 CA ASP A 43 42.179 27.496 43.626 1.00 0.00 C -ATOM 318 C ASP A 43 41.707 26.869 42.271 1.00 0.00 C -ATOM 319 O ASP A 43 42.014 25.703 41.983 1.00 0.00 O -ATOM 320 CB ASP A 43 41.737 26.591 44.759 1.00 0.00 C -ATOM 321 CG ASP A 43 41.908 27.248 46.129 1.00 0.00 C -ATOM 322 OD1 ASP A 43 43.003 27.721 46.527 1.00 0.00 O -ATOM 323 OD2 ASP A 43 40.879 27.284 46.839 1.00 0.00 O -ATOM 324 N ASP A 44 41.030 27.586 41.375 1.00 0.00 N -ATOM 325 CA ASP A 44 40.319 27.192 40.158 1.00 0.00 C -ATOM 326 C ASP A 44 40.909 27.983 38.926 1.00 0.00 C -ATOM 327 O ASP A 44 41.018 29.232 38.887 1.00 0.00 O -ATOM 328 CB ASP A 44 38.857 27.548 40.217 1.00 0.00 C -ATOM 329 CG ASP A 44 38.102 26.847 41.339 1.00 0.00 C -ATOM 330 OD1 ASP A 44 38.211 25.615 41.610 1.00 0.00 O -ATOM 331 OD2 ASP A 44 37.438 27.640 42.070 1.00 0.00 O -ATOM 332 N LEU A 45 41.214 27.189 37.864 1.00 0.00 N -ATOM 333 CA LEU A 45 41.568 27.630 36.532 1.00 0.00 C -ATOM 334 C LEU A 45 40.465 27.038 35.548 1.00 0.00 C -ATOM 335 O LEU A 45 40.285 25.832 35.437 1.00 0.00 O -ATOM 336 CB LEU A 45 42.922 27.025 36.286 1.00 0.00 C -ATOM 337 CG LEU A 45 43.553 27.008 34.845 1.00 0.00 C -ATOM 338 CD1 LEU A 45 43.806 28.467 34.473 1.00 0.00 C -ATOM 339 CD2 LEU A 45 44.835 26.211 34.994 1.00 0.00 C -ATOM 340 N TYR A 46 39.788 28.026 34.950 1.00 0.00 N -ATOM 341 CA TYR A 46 38.626 27.847 34.057 1.00 0.00 C -ATOM 342 C TYR A 46 38.987 27.951 32.580 1.00 0.00 C -ATOM 343 O TYR A 46 39.239 29.030 32.062 1.00 0.00 O -ATOM 344 CB TYR A 46 37.638 28.914 34.483 1.00 0.00 C -ATOM 345 CG TYR A 46 37.283 29.006 35.991 1.00 0.00 C -ATOM 346 CD1 TYR A 46 37.907 29.918 36.918 1.00 0.00 C -ATOM 347 CE1 TYR A 46 37.390 30.005 38.287 1.00 0.00 C -ATOM 348 CZ TYR A 46 36.289 29.195 38.692 1.00 0.00 C -ATOM 349 OH TYR A 46 35.825 29.227 39.998 1.00 0.00 O -ATOM 350 CE2 TYR A 46 35.679 28.267 37.802 1.00 0.00 C -ATOM 351 CD2 TYR A 46 36.251 28.140 36.510 1.00 0.00 C -ATOM 352 N VAL A 47 38.956 26.849 31.825 1.00 0.00 N -ATOM 353 CA VAL A 47 39.248 26.828 30.347 1.00 0.00 C -ATOM 354 C VAL A 47 38.083 26.435 29.499 1.00 0.00 C -ATOM 355 O VAL A 47 37.414 25.469 29.859 1.00 0.00 O -ATOM 356 CB VAL A 47 40.623 26.130 30.094 1.00 0.00 C -ATOM 357 CG1 VAL A 47 41.024 26.263 28.611 1.00 0.00 C -ATOM 358 CG2 VAL A 47 41.850 26.722 30.854 1.00 0.00 C -ATOM 359 N GLY A 48 37.954 27.098 28.328 1.00 0.00 N -ATOM 360 CA GLY A 48 36.876 26.752 27.425 1.00 0.00 C -ATOM 361 C GLY A 48 36.996 27.193 26.023 1.00 0.00 C -ATOM 362 O GLY A 48 37.791 28.082 25.655 1.00 0.00 O -ATOM 363 N SER A 49 36.107 26.680 25.170 1.00 0.00 N -ATOM 364 CA SER A 49 36.122 26.827 23.713 1.00 0.00 C -ATOM 365 C SER A 49 34.753 26.536 23.075 1.00 0.00 C -ATOM 366 O SER A 49 33.764 26.266 23.745 1.00 0.00 O -ATOM 367 CB SER A 49 37.258 25.986 23.142 1.00 0.00 C -ATOM 368 OG SER A 49 36.812 24.653 22.637 1.00 0.00 O -ATOM 369 N ASP A 50 34.814 26.647 21.764 1.00 0.00 N -ATOM 370 CA ASP A 50 33.726 26.250 20.922 1.00 0.00 C -ATOM 371 C ASP A 50 34.097 25.147 19.885 1.00 0.00 C -ATOM 372 O ASP A 50 33.424 24.847 18.931 1.00 0.00 O -ATOM 373 CB ASP A 50 32.969 27.412 20.273 1.00 0.00 C -ATOM 374 CG ASP A 50 32.563 28.436 21.326 1.00 0.00 C -ATOM 375 OD1 ASP A 50 33.408 29.291 21.608 1.00 0.00 O -ATOM 376 OD2 ASP A 50 31.338 28.463 21.648 1.00 0.00 O -ATOM 377 N LEU A 51 35.216 24.372 20.031 1.00 0.00 N -ATOM 378 CA LEU A 51 35.703 23.351 19.159 1.00 0.00 C -ATOM 379 C LEU A 51 34.891 21.978 19.292 1.00 0.00 C -ATOM 380 O LEU A 51 34.364 21.717 20.362 1.00 0.00 O -ATOM 381 CB LEU A 51 37.246 23.011 19.406 1.00 0.00 C -ATOM 382 CG LEU A 51 38.276 24.095 19.106 1.00 0.00 C -ATOM 383 CD1 LEU A 51 39.629 23.629 19.604 1.00 0.00 C -ATOM 384 CD2 LEU A 51 38.352 24.440 17.626 1.00 0.00 C -ATOM 385 N GLU A 52 34.802 21.070 18.335 1.00 0.00 N -ATOM 386 CA GLU A 52 34.301 19.733 18.538 1.00 0.00 C -ATOM 387 C GLU A 52 35.200 18.967 19.484 1.00 0.00 C -ATOM 388 O GLU A 52 36.424 18.884 19.357 1.00 0.00 O -ATOM 389 CB GLU A 52 34.199 19.020 17.207 1.00 0.00 C -ATOM 390 CG GLU A 52 33.145 19.567 16.211 1.00 0.00 C -ATOM 391 CD GLU A 52 31.804 18.707 16.324 1.00 0.00 C -ATOM 392 OE1 GLU A 52 30.706 19.238 16.763 1.00 0.00 O -ATOM 393 OE2 GLU A 52 31.795 17.559 15.757 1.00 0.00 O -ATOM 394 N ILE A 53 34.632 18.349 20.524 1.00 0.00 N -ATOM 395 CA ILE A 53 35.258 17.576 21.652 1.00 0.00 C -ATOM 396 C ILE A 53 34.577 16.215 21.922 1.00 0.00 C -ATOM 397 O ILE A 53 35.340 15.311 22.284 1.00 0.00 O -ATOM 398 CB ILE A 53 35.365 18.472 22.906 1.00 0.00 C -ATOM 399 CG2 ILE A 53 34.056 18.791 23.599 1.00 0.00 C -ATOM 400 CG1 ILE A 53 36.478 17.939 23.858 1.00 0.00 C -ATOM 401 CD1 ILE A 53 36.672 18.930 25.017 1.00 0.00 C -ATOM 402 N NME A 54 33.333 16.032 21.555 1.00 0.00 N -ATOM 403 C NME A 54 32.643 14.790 21.819 1.00 0.00 C -ATOM 404 CH3 ACE A 55 40.485 13.743 36.276 1.00 0.00 C -ATOM 405 C ACE A 55 39.312 14.663 36.318 1.00 0.00 C -ATOM 406 O ACE A 55 39.418 15.848 36.073 1.00 0.00 O -ATOM 407 N LYS A 56 38.075 14.159 36.696 1.00 0.00 N -ATOM 408 CA LYS A 56 36.823 14.915 36.763 1.00 0.00 C -ATOM 409 C LYS A 56 36.961 15.928 37.904 1.00 0.00 C -ATOM 410 O LYS A 56 37.455 15.612 39.001 1.00 0.00 O -ATOM 411 CB LYS A 56 35.597 14.041 36.886 1.00 0.00 C -ATOM 412 CG LYS A 56 35.271 13.214 35.601 1.00 0.00 C -ATOM 413 CD LYS A 56 35.086 14.021 34.291 1.00 0.00 C -ATOM 414 CE LYS A 56 34.356 13.434 33.135 1.00 0.00 C -ATOM 415 NZ LYS A 56 34.392 14.195 31.818 1.00 0.00 N -ATOM 416 N HIS A 57 36.292 17.113 37.773 1.00 0.00 N -ATOM 417 CA HIS A 57 36.172 18.213 38.792 1.00 0.00 C -ATOM 418 C HIS A 57 34.716 18.401 39.316 1.00 0.00 C -ATOM 419 O HIS A 57 33.671 18.240 38.614 1.00 0.00 O -ATOM 420 CB HIS A 57 36.643 19.584 38.211 1.00 0.00 C -ATOM 421 CG HIS A 57 37.077 20.663 39.223 1.00 0.00 C -ATOM 422 ND1 HIS A 57 36.248 21.398 40.123 1.00 0.00 N -ATOM 423 CE1 HIS A 57 37.095 22.179 40.815 1.00 0.00 C -ATOM 424 NE2 HIS A 57 38.357 22.033 40.341 1.00 0.00 N -ATOM 425 CD2 HIS A 57 38.346 21.191 39.239 1.00 0.00 C -ATOM 426 N GLN A 58 34.697 18.756 40.610 1.00 0.00 N -ATOM 427 CA GLN A 58 33.473 19.083 41.315 1.00 0.00 C -ATOM 428 C GLN A 58 32.690 20.441 41.004 1.00 0.00 C -ATOM 429 O GLN A 58 31.596 20.687 41.508 1.00 0.00 O -ATOM 430 CB GLN A 58 33.668 19.085 42.871 1.00 0.00 C -ATOM 431 CG GLN A 58 34.290 17.823 43.581 1.00 0.00 C -ATOM 432 CD GLN A 58 33.466 16.521 43.307 1.00 0.00 C -ATOM 433 OE1 GLN A 58 32.489 16.506 42.589 1.00 0.00 O -ATOM 434 NE2 GLN A 58 33.650 15.480 44.089 1.00 0.00 N -ATOM 435 N LYS A 59 33.236 21.304 40.166 1.00 0.00 N -ATOM 436 CA LYS A 59 32.611 22.499 39.548 1.00 0.00 C -ATOM 437 C LYS A 59 32.487 22.318 38.025 1.00 0.00 C -ATOM 438 O LYS A 59 33.418 21.960 37.329 1.00 0.00 O -ATOM 439 CB LYS A 59 33.450 23.835 39.816 1.00 0.00 C -ATOM 440 CG LYS A 59 33.424 24.248 41.291 1.00 0.00 C -ATOM 441 CD LYS A 59 34.343 25.401 41.509 1.00 0.00 C -ATOM 442 CE LYS A 59 34.263 25.842 42.907 1.00 0.00 C -ATOM 443 NZ LYS A 59 34.870 27.218 42.949 1.00 0.00 N -ATOM 444 N GLU A 60 31.276 22.540 37.563 1.00 0.00 N -ATOM 445 CA GLU A 60 30.780 22.208 36.211 1.00 0.00 C -ATOM 446 C GLU A 60 29.637 23.171 35.719 1.00 0.00 C -ATOM 447 O GLU A 60 29.045 23.782 36.649 1.00 0.00 O -ATOM 448 CB GLU A 60 30.384 20.730 36.134 1.00 0.00 C -ATOM 449 CG GLU A 60 31.579 19.747 35.909 1.00 0.00 C -ATOM 450 CD GLU A 60 31.197 18.443 35.166 1.00 0.00 C -ATOM 451 OE1 GLU A 60 30.229 17.763 35.599 1.00 0.00 O -ATOM 452 OE2 GLU A 60 31.822 18.190 34.083 1.00 0.00 O -ATOM 453 N PRO A 61 29.312 23.322 34.422 1.00 0.00 N -ATOM 454 CA PRO A 61 28.245 24.294 34.033 1.00 0.00 C -ATOM 455 C PRO A 61 26.831 23.882 34.446 1.00 0.00 C -ATOM 456 O PRO A 61 26.516 22.673 34.419 1.00 0.00 O -ATOM 457 CD PRO A 61 29.930 22.748 33.209 1.00 0.00 C -ATOM 458 CG PRO A 61 28.999 23.021 32.052 1.00 0.00 C -ATOM 459 CB PRO A 61 28.392 24.343 32.497 1.00 0.00 C -ATOM 460 N PRO A 62 25.937 24.901 34.606 1.00 0.00 N -ATOM 461 CA PRO A 62 26.237 26.316 34.757 1.00 0.00 C -ATOM 462 C PRO A 62 26.980 26.664 36.073 1.00 0.00 C -ATOM 463 O PRO A 62 26.877 26.019 37.126 1.00 0.00 O -ATOM 464 CD PRO A 62 24.580 24.655 34.956 1.00 0.00 C -ATOM 465 CG PRO A 62 23.961 26.005 35.162 1.00 0.00 C -ATOM 466 CB PRO A 62 24.903 27.045 34.653 1.00 0.00 C -ATOM 467 N PHE A 63 27.699 27.780 35.997 1.00 0.00 N -ATOM 468 CA PHE A 63 28.614 28.266 37.062 1.00 0.00 C -ATOM 469 C PHE A 63 28.191 29.583 37.834 1.00 0.00 C -ATOM 470 O PHE A 63 27.847 30.649 37.281 1.00 0.00 O -ATOM 471 CB PHE A 63 30.028 28.474 36.601 1.00 0.00 C -ATOM 472 CG PHE A 63 30.644 27.278 35.844 1.00 0.00 C -ATOM 473 CD1 PHE A 63 30.692 27.304 34.418 1.00 0.00 C -ATOM 474 CE1 PHE A 63 31.417 26.332 33.745 1.00 0.00 C -ATOM 475 CZ PHE A 63 32.032 25.286 34.425 1.00 0.00 C -ATOM 476 CE2 PHE A 63 32.071 25.291 35.855 1.00 0.00 C -ATOM 477 CD2 PHE A 63 31.296 26.227 36.564 1.00 0.00 C -ATOM 478 N LEU A 64 28.236 29.511 39.143 1.00 0.00 N -ATOM 479 CA LEU A 64 28.087 30.651 40.097 1.00 0.00 C -ATOM 480 C LEU A 64 29.387 31.461 40.349 1.00 0.00 C -ATOM 481 O LEU A 64 30.337 30.872 40.917 1.00 0.00 O -ATOM 482 CB LEU A 64 27.516 30.082 41.448 1.00 0.00 C -ATOM 483 CG LEU A 64 26.412 29.001 41.272 1.00 0.00 C -ATOM 484 CD1 LEU A 64 25.810 28.751 42.650 1.00 0.00 C -ATOM 485 CD2 LEU A 64 25.276 29.617 40.386 1.00 0.00 C -ATOM 486 N TRP A 65 29.449 32.746 39.992 1.00 0.00 N -ATOM 487 CA TRP A 65 30.632 33.674 40.131 1.00 0.00 C -ATOM 488 C TRP A 65 30.110 35.074 40.476 1.00 0.00 C -ATOM 489 O TRP A 65 29.245 35.566 39.824 1.00 0.00 O -ATOM 490 CB TRP A 65 31.306 33.650 38.774 1.00 0.00 C -ATOM 491 CG TRP A 65 32.420 34.616 38.519 1.00 0.00 C -ATOM 492 CD1 TRP A 65 33.633 34.529 39.106 1.00 0.00 C -ATOM 493 NE1 TRP A 65 34.410 35.555 38.636 1.00 0.00 N -ATOM 494 CE2 TRP A 65 33.754 36.296 37.655 1.00 0.00 C -ATOM 495 CZ2 TRP A 65 34.116 37.365 36.879 1.00 0.00 C -ATOM 496 CH2 TRP A 65 33.143 37.806 35.927 1.00 0.00 C -ATOM 497 CZ3 TRP A 65 31.930 37.153 35.690 1.00 0.00 C -ATOM 498 CE3 TRP A 65 31.558 36.126 36.585 1.00 0.00 C -ATOM 499 CD2 TRP A 65 32.462 35.706 37.585 1.00 0.00 C -ATOM 500 N MET A 66 30.660 35.661 41.535 1.00 0.00 N -ATOM 501 CA MET A 66 30.525 37.086 41.813 1.00 0.00 C -ATOM 502 C MET A 66 29.147 37.740 41.716 1.00 0.00 C -ATOM 503 O MET A 66 28.968 38.886 41.310 1.00 0.00 O -ATOM 504 CB MET A 66 31.485 37.865 40.936 1.00 0.00 C -ATOM 505 CG MET A 66 32.894 37.737 41.521 1.00 0.00 C -ATOM 506 SD MET A 66 33.270 38.639 43.086 1.00 0.00 S -ATOM 507 CE MET A 66 35.060 38.502 43.109 1.00 0.00 C -ATOM 508 N GLY A 67 28.134 36.984 42.181 1.00 0.00 N -ATOM 509 CA GLY A 67 26.710 37.278 42.086 1.00 0.00 C -ATOM 510 C GLY A 67 26.020 36.888 40.782 1.00 0.00 C -ATOM 511 O GLY A 67 24.774 36.942 40.651 1.00 0.00 O -ATOM 512 N TYR A 68 26.656 36.491 39.735 1.00 0.00 N -ATOM 513 CA TYR A 68 26.035 35.988 38.528 1.00 0.00 C -ATOM 514 C TYR A 68 25.841 34.435 38.458 1.00 0.00 C -ATOM 515 O TYR A 68 26.394 33.749 39.240 1.00 0.00 O -ATOM 516 CB TYR A 68 26.902 36.362 37.314 1.00 0.00 C -ATOM 517 CG TYR A 68 27.303 37.824 37.398 1.00 0.00 C -ATOM 518 CD1 TYR A 68 28.664 38.165 37.558 1.00 0.00 C -ATOM 519 CE1 TYR A 68 28.985 39.551 37.720 1.00 0.00 C -ATOM 520 CZ TYR A 68 27.968 40.554 37.666 1.00 0.00 C -ATOM 521 OH TYR A 68 28.275 41.812 37.964 1.00 0.00 O -ATOM 522 CE2 TYR A 68 26.580 40.188 37.482 1.00 0.00 C -ATOM 523 CD2 TYR A 68 26.242 38.833 37.354 1.00 0.00 C -ATOM 524 N GLU A 69 25.075 34.072 37.444 1.00 0.00 N -ATOM 525 CA GLU A 69 25.134 32.690 36.905 1.00 0.00 C -ATOM 526 C GLU A 69 25.640 32.762 35.444 1.00 0.00 C -ATOM 527 O GLU A 69 25.002 33.474 34.615 1.00 0.00 O -ATOM 528 CB GLU A 69 23.728 31.986 36.974 1.00 0.00 C -ATOM 529 CG GLU A 69 23.022 32.301 38.298 1.00 0.00 C -ATOM 530 CD GLU A 69 21.582 31.763 38.285 1.00 0.00 C -ATOM 531 OE1 GLU A 69 21.057 31.552 37.130 1.00 0.00 O -ATOM 532 OE2 GLU A 69 20.970 31.515 39.403 1.00 0.00 O -ATOM 533 N LEU A 70 26.740 32.040 35.105 1.00 0.00 N -ATOM 534 CA LEU A 70 27.259 31.935 33.704 1.00 0.00 C -ATOM 535 C LEU A 70 26.816 30.579 33.168 1.00 0.00 C -ATOM 536 O LEU A 70 27.429 29.558 33.582 1.00 0.00 O -ATOM 537 CB LEU A 70 28.801 31.960 33.840 1.00 0.00 C -ATOM 538 CG LEU A 70 29.390 33.273 34.301 1.00 0.00 C -ATOM 539 CD1 LEU A 70 30.847 33.056 34.444 1.00 0.00 C -ATOM 540 CD2 LEU A 70 29.218 34.382 33.349 1.00 0.00 C -ATOM 541 N HIS A 71 25.860 30.518 32.224 1.00 0.00 N -ATOM 542 CA HIS A 71 25.431 29.291 31.446 1.00 0.00 C -ATOM 543 C HIS A 71 26.092 29.182 30.044 1.00 0.00 C -ATOM 544 O HIS A 71 26.721 30.207 29.682 1.00 0.00 O -ATOM 545 CB HIS A 71 23.919 29.602 31.238 1.00 0.00 C -ATOM 546 CG HIS A 71 23.065 29.736 32.495 1.00 0.00 C -ATOM 547 ND1 HIS A 71 22.477 28.736 33.283 1.00 0.00 N -ATOM 548 CE1 HIS A 71 22.017 29.216 34.444 1.00 0.00 C -ATOM 549 NE2 HIS A 71 22.179 30.527 34.484 1.00 0.00 N -ATOM 550 CD2 HIS A 71 22.891 30.870 33.322 1.00 0.00 C -ATOM 551 N PRO A 72 25.909 28.065 29.307 1.00 0.00 N -ATOM 552 CA PRO A 72 26.718 27.883 28.082 1.00 0.00 C -ATOM 553 C PRO A 72 26.502 28.964 26.930 1.00 0.00 C -ATOM 554 O PRO A 72 27.347 29.161 26.046 1.00 0.00 O -ATOM 555 CD PRO A 72 25.435 26.790 29.829 1.00 0.00 C -ATOM 556 CG PRO A 72 25.991 25.776 28.859 1.00 0.00 C -ATOM 557 CB PRO A 72 26.319 26.528 27.585 1.00 0.00 C -ATOM 558 N ASP A 73 25.284 29.575 26.951 1.00 0.00 N -ATOM 559 CA ASP A 73 24.767 30.501 25.936 1.00 0.00 C -ATOM 560 C ASP A 73 23.898 31.621 26.529 1.00 0.00 C -ATOM 561 O ASP A 73 23.270 32.331 25.729 1.00 0.00 O -ATOM 562 CB ASP A 73 23.972 29.560 25.070 1.00 0.00 C -ATOM 563 CG ASP A 73 22.729 28.932 25.636 1.00 0.00 C -ATOM 564 OD1 ASP A 73 22.429 29.154 26.813 1.00 0.00 O -ATOM 565 OD2 ASP A 73 21.962 28.304 24.889 1.00 0.00 O -ATOM 566 N LYS A 74 23.927 31.776 27.832 1.00 0.00 N -ATOM 567 CA LYS A 74 23.330 32.946 28.568 1.00 0.00 C -ATOM 568 C LYS A 74 23.996 33.298 29.939 1.00 0.00 C -ATOM 569 O LYS A 74 24.834 32.526 30.464 1.00 0.00 O -ATOM 570 CB LYS A 74 21.776 32.667 28.664 1.00 0.00 C -ATOM 571 CG LYS A 74 21.243 31.425 29.451 1.00 0.00 C -ATOM 572 CD LYS A 74 19.743 31.205 29.161 1.00 0.00 C -ATOM 573 CE LYS A 74 19.382 29.749 29.205 1.00 0.00 C -ATOM 574 NZ LYS A 74 20.061 28.984 28.113 1.00 0.00 N -ATOM 575 N TRP A 75 23.613 34.415 30.507 1.00 0.00 N -ATOM 576 CA TRP A 75 23.885 34.825 31.899 1.00 0.00 C -ATOM 577 C TRP A 75 22.630 35.425 32.678 1.00 0.00 C -ATOM 578 O TRP A 75 21.633 35.897 32.104 1.00 0.00 O -ATOM 579 CB TRP A 75 25.027 35.817 31.947 1.00 0.00 C -ATOM 580 CG TRP A 75 24.748 37.209 31.467 1.00 0.00 C -ATOM 581 CD1 TRP A 75 24.931 37.834 30.273 1.00 0.00 C -ATOM 582 NE1 TRP A 75 24.581 39.224 30.387 1.00 0.00 N -ATOM 583 CE2 TRP A 75 24.248 39.516 31.710 1.00 0.00 C -ATOM 584 CZ2 TRP A 75 23.994 40.702 32.414 1.00 0.00 C -ATOM 585 CH2 TRP A 75 23.762 40.646 33.787 1.00 0.00 C -ATOM 586 CZ3 TRP A 75 23.785 39.426 34.462 1.00 0.00 C -ATOM 587 CE3 TRP A 75 24.064 38.210 33.823 1.00 0.00 C -ATOM 588 CD2 TRP A 75 24.376 38.241 32.420 1.00 0.00 C -ATOM 589 N THR A 76 22.558 35.314 34.022 1.00 0.00 N -ATOM 590 CA THR A 76 21.560 36.047 34.913 1.00 0.00 C -ATOM 591 C THR A 76 22.066 36.386 36.283 1.00 0.00 C -ATOM 592 O THR A 76 23.174 35.890 36.558 1.00 0.00 O -ATOM 593 CB THR A 76 20.192 35.308 34.957 1.00 0.00 C -ATOM 594 CG2 THR A 76 20.198 33.886 35.438 1.00 0.00 C -ATOM 595 OG1 THR A 76 19.145 36.122 35.555 1.00 0.00 O -ATOM 596 N VAL A 77 21.262 37.121 37.091 1.00 0.00 N -ATOM 597 CA VAL A 77 21.518 37.408 38.558 1.00 0.00 C -ATOM 598 C VAL A 77 21.108 36.199 39.450 1.00 0.00 C -ATOM 599 O VAL A 77 20.065 35.622 39.113 1.00 0.00 O -ATOM 600 CB VAL A 77 20.797 38.624 39.117 1.00 0.00 C -ATOM 601 CG1 VAL A 77 21.387 39.939 38.463 1.00 0.00 C -ATOM 602 CG2 VAL A 77 19.235 38.604 38.995 1.00 0.00 C -ATOM 603 N GLN A 78 21.838 35.886 40.536 1.00 0.00 N -ATOM 604 CA GLN A 78 21.606 34.793 41.548 1.00 0.00 C -ATOM 605 C GLN A 78 20.440 35.110 42.483 1.00 0.00 C -ATOM 606 O GLN A 78 19.994 36.252 42.516 1.00 0.00 O -ATOM 607 CB GLN A 78 22.888 34.496 42.353 1.00 0.00 C -ATOM 608 CG GLN A 78 24.078 33.755 41.709 1.00 0.00 C -ATOM 609 CD GLN A 78 25.226 33.622 42.657 1.00 0.00 C -ATOM 610 OE1 GLN A 78 25.037 33.427 43.825 1.00 0.00 O -ATOM 611 NE2 GLN A 78 26.428 33.622 42.194 1.00 0.00 N -ATOM 612 N PRO A 79 19.861 34.124 43.271 1.00 0.00 N -ATOM 613 CA PRO A 79 18.716 34.477 44.136 1.00 0.00 C -ATOM 614 C PRO A 79 19.028 35.381 45.285 1.00 0.00 C -ATOM 615 O PRO A 79 20.095 35.324 45.941 1.00 0.00 O -ATOM 616 CD PRO A 79 19.990 32.672 43.341 1.00 0.00 C -ATOM 617 CG PRO A 79 19.143 32.106 44.476 1.00 0.00 C -ATOM 618 CB PRO A 79 18.135 33.246 44.637 1.00 0.00 C -ATOM 619 N NME A 80 18.040 36.260 45.457 1.00 0.00 N -ATOM 620 C NME A 80 18.128 37.222 46.541 1.00 0.00 C -ATOM 621 CH3 ACE A 81 12.989 35.327 35.464 1.00 0.00 C -ATOM 622 C ACE A 81 13.281 35.992 34.141 1.00 0.00 C -ATOM 623 O ACE A 81 12.427 36.031 33.281 1.00 0.00 O -ATOM 624 N VAL A 82 14.482 36.438 33.957 1.00 0.00 N -ATOM 625 CA VAL A 82 15.098 37.164 32.863 1.00 0.00 C -ATOM 626 C VAL A 82 16.515 36.669 32.665 1.00 0.00 C -ATOM 627 O VAL A 82 17.303 36.645 33.588 1.00 0.00 O -ATOM 628 CB VAL A 82 15.016 38.694 33.011 1.00 0.00 C -ATOM 629 CG1 VAL A 82 15.787 39.534 31.961 1.00 0.00 C -ATOM 630 CG2 VAL A 82 13.528 39.059 32.862 1.00 0.00 C -ATOM 631 N HIS A 83 16.966 36.398 31.442 1.00 0.00 N -ATOM 632 CA HIS A 83 18.359 35.975 31.127 1.00 0.00 C -ATOM 633 C HIS A 83 18.897 36.865 29.955 1.00 0.00 C -ATOM 634 O HIS A 83 18.160 37.078 28.990 1.00 0.00 O -ATOM 635 CB HIS A 83 18.350 34.471 30.818 1.00 0.00 C -ATOM 636 CG HIS A 83 17.937 33.471 31.876 1.00 0.00 C -ATOM 637 ND1 HIS A 83 16.656 33.255 32.470 1.00 0.00 N -ATOM 638 CE1 HIS A 83 16.809 32.307 33.381 1.00 0.00 C -ATOM 639 NE2 HIS A 83 18.092 31.924 33.455 1.00 0.00 N -ATOM 640 CD2 HIS A 83 18.786 32.530 32.418 1.00 0.00 C -ATOM 641 N GLY A 84 20.163 37.309 29.909 1.00 0.00 N -ATOM 642 CA GLY A 84 20.764 38.112 28.804 1.00 0.00 C -ATOM 643 C GLY A 84 21.730 37.266 27.924 1.00 0.00 C -ATOM 644 O GLY A 84 22.283 36.280 28.433 1.00 0.00 O -ATOM 645 N VAL A 85 21.856 37.722 26.698 1.00 0.00 N -ATOM 646 CA VAL A 85 22.956 37.320 25.708 1.00 0.00 C -ATOM 647 C VAL A 85 24.399 37.725 26.060 1.00 0.00 C -ATOM 648 O VAL A 85 24.662 38.821 26.539 1.00 0.00 O -ATOM 649 CB VAL A 85 22.627 37.770 24.243 1.00 0.00 C -ATOM 650 CG1 VAL A 85 21.565 36.791 23.723 1.00 0.00 C -ATOM 651 CG2 VAL A 85 22.142 39.241 23.968 1.00 0.00 C -ATOM 652 N TYR A 86 25.310 36.814 25.777 1.00 0.00 N -ATOM 653 CA TYR A 86 26.749 37.084 25.576 1.00 0.00 C -ATOM 654 C TYR A 86 26.899 38.012 24.344 1.00 0.00 C -ATOM 655 O TYR A 86 26.013 38.082 23.474 1.00 0.00 O -ATOM 656 CB TYR A 86 27.417 35.739 25.447 1.00 0.00 C -ATOM 657 CG TYR A 86 27.667 34.975 26.712 1.00 0.00 C -ATOM 658 CD1 TYR A 86 27.451 33.602 26.702 1.00 0.00 C -ATOM 659 CE1 TYR A 86 27.420 32.818 27.902 1.00 0.00 C -ATOM 660 CZ TYR A 86 27.770 33.459 29.101 1.00 0.00 C -ATOM 661 OH TYR A 86 27.793 32.764 30.208 1.00 0.00 O -ATOM 662 CE2 TYR A 86 28.044 34.841 29.131 1.00 0.00 C -ATOM 663 CD2 TYR A 86 27.974 35.593 27.925 1.00 0.00 C -ATOM 664 N TYR A 87 28.043 38.747 24.354 1.00 0.00 N -ATOM 665 CA TYR A 87 28.383 39.530 23.218 1.00 0.00 C -ATOM 666 C TYR A 87 29.133 38.726 22.109 1.00 0.00 C -ATOM 667 O TYR A 87 29.794 37.764 22.430 1.00 0.00 O -ATOM 668 CB TYR A 87 29.241 40.647 23.651 1.00 0.00 C -ATOM 669 CG TYR A 87 29.990 41.460 22.620 1.00 0.00 C -ATOM 670 CD1 TYR A 87 29.339 42.423 21.818 1.00 0.00 C -ATOM 671 CE1 TYR A 87 30.071 43.393 21.093 1.00 0.00 C -ATOM 672 CZ TYR A 87 31.463 43.263 21.063 1.00 0.00 C -ATOM 673 OH TYR A 87 32.285 44.119 20.352 1.00 0.00 O -ATOM 674 CE2 TYR A 87 32.085 42.208 21.722 1.00 0.00 C -ATOM 675 CD2 TYR A 87 31.412 41.261 22.510 1.00 0.00 C -ATOM 676 N ASP A 88 28.981 39.069 20.853 1.00 0.00 N -ATOM 677 CA ASP A 88 29.539 38.370 19.709 1.00 0.00 C -ATOM 678 C ASP A 88 30.203 39.537 18.900 1.00 0.00 C -ATOM 679 O ASP A 88 29.470 40.464 18.517 1.00 0.00 O -ATOM 680 CB ASP A 88 28.418 37.606 18.917 1.00 0.00 C -ATOM 681 CG ASP A 88 28.797 37.249 17.463 1.00 0.00 C -ATOM 682 OD1 ASP A 88 29.780 37.695 16.863 1.00 0.00 O -ATOM 683 OD2 ASP A 88 28.126 36.338 16.917 1.00 0.00 O -ATOM 684 N PRO A 89 31.518 39.590 18.795 1.00 0.00 N -ATOM 685 CA PRO A 89 32.256 40.760 18.195 1.00 0.00 C -ATOM 686 C PRO A 89 31.927 41.064 16.754 1.00 0.00 C -ATOM 687 O PRO A 89 32.198 42.153 16.313 1.00 0.00 O -ATOM 688 CD PRO A 89 32.504 38.659 19.540 1.00 0.00 C -ATOM 689 CG PRO A 89 33.775 39.497 19.452 1.00 0.00 C -ATOM 690 CB PRO A 89 33.693 40.466 18.317 1.00 0.00 C -ATOM 691 N SER A 90 31.393 40.158 15.969 1.00 0.00 N -ATOM 692 CA SER A 90 31.044 40.370 14.565 1.00 0.00 C -ATOM 693 C SER A 90 29.798 41.209 14.262 1.00 0.00 C -ATOM 694 O SER A 90 29.632 41.620 13.100 1.00 0.00 O -ATOM 695 CB SER A 90 31.015 39.025 13.794 1.00 0.00 C -ATOM 696 OG SER A 90 29.842 38.308 14.112 1.00 0.00 O -ATOM 697 N LYS A 91 28.927 41.425 15.250 1.00 0.00 N -ATOM 698 CA LYS A 91 27.522 42.029 15.221 1.00 0.00 C -ATOM 699 C LYS A 91 27.392 43.427 15.782 1.00 0.00 C -ATOM 700 O LYS A 91 28.155 43.793 16.704 1.00 0.00 O -ATOM 701 CB LYS A 91 26.513 41.112 15.893 1.00 0.00 C -ATOM 702 CG LYS A 91 26.385 39.765 15.144 1.00 0.00 C -ATOM 703 CD LYS A 91 25.213 38.992 15.762 1.00 0.00 C -ATOM 704 CE LYS A 91 24.922 37.622 15.107 1.00 0.00 C -ATOM 705 NZ LYS A 91 26.054 36.686 15.117 1.00 0.00 N -ATOM 706 N NME A 92 26.544 44.265 15.167 1.00 0.00 N -ATOM 707 C NME A 92 26.336 45.699 15.416 1.00 0.00 C -ATOM 708 CH3 ACE A 93 14.176 39.915 21.578 1.00 0.00 C -ATOM 709 C ACE A 93 15.123 39.946 22.798 1.00 0.00 C -ATOM 710 O ACE A 93 14.684 40.041 23.931 1.00 0.00 O -ATOM 711 N LYS A 94 16.437 39.803 22.523 1.00 0.00 N -ATOM 712 CA LYS A 94 17.446 39.516 23.545 1.00 0.00 C -ATOM 713 C LYS A 94 18.429 40.682 23.762 1.00 0.00 C -ATOM 714 O LYS A 94 18.817 41.410 22.881 1.00 0.00 O -ATOM 715 CB LYS A 94 18.221 38.257 22.979 1.00 0.00 C -ATOM 716 CG LYS A 94 17.353 37.031 22.593 1.00 0.00 C -ATOM 717 CD LYS A 94 18.117 35.776 22.264 1.00 0.00 C -ATOM 718 CE LYS A 94 17.090 34.693 21.800 1.00 0.00 C -ATOM 719 NZ LYS A 94 17.620 33.625 21.002 1.00 0.00 N -ATOM 720 N ASN A 95 18.542 41.144 25.000 1.00 0.00 N -ATOM 721 CA ASN A 95 19.402 42.304 25.429 1.00 0.00 C -ATOM 722 C ASN A 95 20.581 41.742 26.234 1.00 0.00 C -ATOM 723 O ASN A 95 20.477 40.771 27.024 1.00 0.00 O -ATOM 724 CB ASN A 95 18.718 43.505 26.120 1.00 0.00 C -ATOM 725 CG ASN A 95 17.850 44.315 25.212 1.00 0.00 C -ATOM 726 OD1 ASN A 95 18.258 44.585 24.045 1.00 0.00 O -ATOM 727 ND2 ASN A 95 16.689 44.793 25.622 1.00 0.00 N -ATOM 728 N LEU A 96 21.727 42.442 26.068 1.00 0.00 N -ATOM 729 CA LEU A 96 23.037 42.146 26.671 1.00 0.00 C -ATOM 730 C LEU A 96 23.084 42.456 28.202 1.00 0.00 C -ATOM 731 O LEU A 96 23.751 41.743 28.948 1.00 0.00 O -ATOM 732 CB LEU A 96 24.025 43.124 26.011 1.00 0.00 C -ATOM 733 CG LEU A 96 24.159 42.960 24.514 1.00 0.00 C -ATOM 734 CD1 LEU A 96 24.783 44.206 23.886 1.00 0.00 C -ATOM 735 CD2 LEU A 96 25.126 41.805 24.133 1.00 0.00 C -ATOM 736 N LYS A 97 22.330 43.448 28.702 1.00 0.00 N -ATOM 737 CA LYS A 97 22.066 43.867 30.024 1.00 0.00 C -ATOM 738 C LYS A 97 20.827 44.718 30.172 1.00 0.00 C -ATOM 739 O LYS A 97 20.376 45.258 29.162 1.00 0.00 O -ATOM 740 CB LYS A 97 23.348 44.505 30.637 1.00 0.00 C -ATOM 741 CG LYS A 97 23.831 45.751 29.937 1.00 0.00 C -ATOM 742 CD LYS A 97 25.357 46.091 30.363 1.00 0.00 C -ATOM 743 CE LYS A 97 25.472 46.370 31.874 1.00 0.00 C -ATOM 744 NZ LYS A 97 24.787 47.659 32.286 1.00 0.00 N -ATOM 745 N NME A 98 20.288 44.645 31.419 1.00 0.00 N -ATOM 746 C NME A 98 19.069 45.332 31.810 1.00 0.00 C -ATOM 747 CH3 ACE A 99 31.813 55.130 29.418 1.00 0.00 C -ATOM 748 C ACE A 99 31.767 53.679 29.732 1.00 0.00 C -ATOM 749 O ACE A 99 32.748 52.957 29.442 1.00 0.00 O -ATOM 750 N GLU A 100 30.668 53.255 30.420 1.00 0.00 N -ATOM 751 CA GLU A 100 30.270 51.826 30.555 1.00 0.00 C -ATOM 752 C GLU A 100 30.545 50.954 29.271 1.00 0.00 C -ATOM 753 O GLU A 100 31.248 49.965 29.376 1.00 0.00 O -ATOM 754 CB GLU A 100 28.752 51.712 30.899 1.00 0.00 C -ATOM 755 CG GLU A 100 28.375 50.234 31.086 1.00 0.00 C -ATOM 756 CD GLU A 100 26.972 50.139 31.696 1.00 0.00 C -ATOM 757 OE1 GLU A 100 26.617 50.703 32.786 1.00 0.00 O -ATOM 758 OE2 GLU A 100 26.045 49.583 31.027 1.00 0.00 O -ATOM 759 N SER A 101 29.970 51.365 28.094 1.00 0.00 N -ATOM 760 CA SER A 101 30.052 50.606 26.834 1.00 0.00 C -ATOM 761 C SER A 101 31.535 50.300 26.507 1.00 0.00 C -ATOM 762 O SER A 101 31.952 49.310 25.866 1.00 0.00 O -ATOM 763 CB SER A 101 29.486 51.350 25.702 1.00 0.00 C -ATOM 764 OG SER A 101 28.100 51.595 25.861 1.00 0.00 O -ATOM 765 N ILE A 102 32.380 51.291 26.820 1.00 0.00 N -ATOM 766 CA ILE A 102 33.770 51.196 26.358 1.00 0.00 C -ATOM 767 C ILE A 102 34.439 50.019 27.112 1.00 0.00 C -ATOM 768 O ILE A 102 35.133 49.206 26.533 1.00 0.00 O -ATOM 769 CB ILE A 102 34.528 52.486 26.525 1.00 0.00 C -ATOM 770 CG2 ILE A 102 36.003 52.397 26.170 1.00 0.00 C -ATOM 771 CG1 ILE A 102 33.908 53.728 25.791 1.00 0.00 C -ATOM 772 CD1 ILE A 102 34.697 55.009 25.741 1.00 0.00 C -ATOM 773 N VAL A 103 34.239 49.968 28.411 1.00 0.00 N -ATOM 774 CA VAL A 103 34.746 48.923 29.298 1.00 0.00 C -ATOM 775 C VAL A 103 34.365 47.508 28.801 1.00 0.00 C -ATOM 776 O VAL A 103 35.172 46.662 28.497 1.00 0.00 O -ATOM 777 CB VAL A 103 34.302 49.180 30.743 1.00 0.00 C -ATOM 778 CG1 VAL A 103 35.011 48.197 31.716 1.00 0.00 C -ATOM 779 CG2 VAL A 103 34.749 50.543 31.272 1.00 0.00 C -ATOM 780 N ILE A 104 33.035 47.458 28.629 1.00 0.00 N -ATOM 781 CA ILE A 104 32.374 46.213 28.296 1.00 0.00 C -ATOM 782 C ILE A 104 32.546 45.818 26.810 1.00 0.00 C -ATOM 783 O ILE A 104 32.796 44.633 26.568 1.00 0.00 O -ATOM 784 CB ILE A 104 30.914 46.249 28.817 1.00 0.00 C -ATOM 785 CG2 ILE A 104 30.287 44.819 28.668 1.00 0.00 C -ATOM 786 CG1 ILE A 104 30.717 46.680 30.251 1.00 0.00 C -ATOM 787 CD1 ILE A 104 29.372 46.493 30.941 1.00 0.00 C -ATOM 788 N TRP A 105 32.450 46.680 25.849 1.00 0.00 N -ATOM 789 CA TRP A 105 32.432 46.349 24.401 1.00 0.00 C -ATOM 790 C TRP A 105 33.473 47.079 23.540 1.00 0.00 C -ATOM 791 O TRP A 105 33.531 46.884 22.350 1.00 0.00 O -ATOM 792 CB TRP A 105 31.091 46.565 23.851 1.00 0.00 C -ATOM 793 CG TRP A 105 29.941 45.931 24.586 1.00 0.00 C -ATOM 794 CD1 TRP A 105 29.831 44.573 24.694 1.00 0.00 C -ATOM 795 NE1 TRP A 105 28.744 44.342 25.536 1.00 0.00 N -ATOM 796 CE2 TRP A 105 28.075 45.514 25.977 1.00 0.00 C -ATOM 797 CZ2 TRP A 105 26.995 45.736 26.816 1.00 0.00 C -ATOM 798 CH2 TRP A 105 26.645 47.052 27.018 1.00 0.00 C -ATOM 799 CZ3 TRP A 105 27.404 48.099 26.532 1.00 0.00 C -ATOM 800 CE3 TRP A 105 28.465 47.841 25.653 1.00 0.00 C -ATOM 801 CD2 TRP A 105 28.864 46.521 25.375 1.00 0.00 C -ATOM 802 N GLY A 106 34.344 47.784 24.195 1.00 0.00 N -ATOM 803 CA GLY A 106 35.487 48.470 23.509 1.00 0.00 C -ATOM 804 C GLY A 106 35.134 49.676 22.629 1.00 0.00 C -ATOM 805 O GLY A 106 36.094 50.358 22.147 1.00 0.00 O -ATOM 806 N LYS A 107 33.886 50.052 22.540 1.00 0.00 N -ATOM 807 CA LYS A 107 33.309 51.201 21.787 1.00 0.00 C -ATOM 808 C LYS A 107 32.094 51.706 22.592 1.00 0.00 C -ATOM 809 O LYS A 107 31.316 50.917 23.006 1.00 0.00 O -ATOM 810 CB LYS A 107 33.087 50.856 20.267 1.00 0.00 C -ATOM 811 CG LYS A 107 32.820 49.331 20.024 1.00 0.00 C -ATOM 812 CD LYS A 107 32.290 49.235 18.592 1.00 0.00 C -ATOM 813 CE LYS A 107 32.365 47.814 18.279 1.00 0.00 C -ATOM 814 NZ LYS A 107 31.282 47.070 18.933 1.00 0.00 N -ATOM 815 N NME A 108 31.897 52.960 22.645 1.00 0.00 N -ATOM 816 C NME A 108 30.979 53.680 23.528 1.00 0.00 C -ATOM 817 CH3 ACE A 109 50.245 48.014 31.392 1.00 0.00 C -ATOM 818 C ACE A 109 48.987 48.246 30.606 1.00 0.00 C -ATOM 819 O ACE A 109 48.042 48.758 31.203 1.00 0.00 O -ATOM 820 N ILE A 110 49.024 48.095 29.283 1.00 0.00 N -ATOM 821 CA ILE A 110 47.847 48.400 28.481 1.00 0.00 C -ATOM 822 C ILE A 110 46.798 47.330 28.826 1.00 0.00 C -ATOM 823 O ILE A 110 47.093 46.168 28.603 1.00 0.00 O -ATOM 824 CB ILE A 110 48.225 48.625 27.016 1.00 0.00 C -ATOM 825 CG2 ILE A 110 47.014 48.601 26.017 1.00 0.00 C -ATOM 826 CG1 ILE A 110 49.112 49.904 26.834 1.00 0.00 C -ATOM 827 CD1 ILE A 110 50.348 49.497 26.032 1.00 0.00 C -ATOM 828 N PRO A 111 45.554 47.626 29.303 1.00 0.00 N -ATOM 829 CA PRO A 111 44.459 46.663 29.658 1.00 0.00 C -ATOM 830 C PRO A 111 43.684 46.151 28.394 1.00 0.00 C -ATOM 831 O PRO A 111 43.698 46.663 27.270 1.00 0.00 O -ATOM 832 CD PRO A 111 45.296 48.987 29.902 1.00 0.00 C -ATOM 833 CG PRO A 111 44.389 48.645 31.049 1.00 0.00 C -ATOM 834 CB PRO A 111 43.508 47.409 30.624 1.00 0.00 C -ATOM 835 N SER A 112 42.940 45.154 28.688 1.00 0.00 N -ATOM 836 CA SER A 112 42.172 44.304 27.819 1.00 0.00 C -ATOM 837 C SER A 112 40.732 44.795 27.694 1.00 0.00 C -ATOM 838 O SER A 112 40.213 45.355 28.644 1.00 0.00 O -ATOM 839 CB SER A 112 42.212 42.754 28.163 1.00 0.00 C -ATOM 840 OG SER A 112 41.653 42.579 29.437 1.00 0.00 O -ATOM 841 N ILE A 113 40.033 44.490 26.601 1.00 0.00 N -ATOM 842 CA ILE A 113 38.514 44.802 26.621 1.00 0.00 C -ATOM 843 C ILE A 113 37.871 43.946 27.750 1.00 0.00 C -ATOM 844 O ILE A 113 38.223 42.775 27.903 1.00 0.00 O -ATOM 845 CB ILE A 113 37.867 44.672 25.184 1.00 0.00 C -ATOM 846 CG2 ILE A 113 36.416 44.879 25.238 1.00 0.00 C -ATOM 847 CG1 ILE A 113 38.580 45.628 24.149 1.00 0.00 C -ATOM 848 CD1 ILE A 113 38.240 45.383 22.659 1.00 0.00 C -ATOM 849 N ASN A 114 37.038 44.604 28.463 1.00 0.00 N -ATOM 850 CA ASN A 114 36.268 44.012 29.548 1.00 0.00 C -ATOM 851 C ASN A 114 37.055 43.286 30.653 1.00 0.00 C -ATOM 852 O ASN A 114 36.518 42.531 31.452 1.00 0.00 O -ATOM 853 CB ASN A 114 35.179 43.187 28.741 1.00 0.00 C -ATOM 854 CG ASN A 114 34.033 42.681 29.582 1.00 0.00 C -ATOM 855 OD1 ASN A 114 33.605 43.260 30.594 1.00 0.00 O -ATOM 856 ND2 ASN A 114 33.549 41.504 29.341 1.00 0.00 N -ATOM 857 N ASN A 115 38.362 43.430 30.860 1.00 0.00 N -ATOM 858 CA ASN A 115 39.195 42.966 31.951 1.00 0.00 C -ATOM 859 C ASN A 115 39.427 41.398 31.981 1.00 0.00 C -ATOM 860 O ASN A 115 39.731 40.844 32.990 1.00 0.00 O -ATOM 861 CB ASN A 115 38.798 43.607 33.211 1.00 0.00 C -ATOM 862 CG ASN A 115 38.478 45.096 33.203 1.00 0.00 C -ATOM 863 OD1 ASN A 115 39.227 45.862 32.701 1.00 0.00 O -ATOM 864 ND2 ASN A 115 37.319 45.440 33.670 1.00 0.00 N -ATOM 865 N GLU A 116 39.161 40.719 30.884 1.00 0.00 N -ATOM 866 CA GLU A 116 39.133 39.321 30.581 1.00 0.00 C -ATOM 867 C GLU A 116 40.511 38.662 30.812 1.00 0.00 C -ATOM 868 O GLU A 116 40.607 37.572 31.392 1.00 0.00 O -ATOM 869 CB GLU A 116 38.443 39.135 29.192 1.00 0.00 C -ATOM 870 CG GLU A 116 37.056 39.660 29.138 1.00 0.00 C -ATOM 871 CD GLU A 116 36.194 39.321 27.924 1.00 0.00 C -ATOM 872 OE1 GLU A 116 36.650 38.593 26.948 1.00 0.00 O -ATOM 873 OE2 GLU A 116 35.003 39.734 27.901 1.00 0.00 O -ATOM 874 N THR A 117 41.580 39.366 30.481 1.00 0.00 N -ATOM 875 CA THR A 117 42.976 38.967 30.860 1.00 0.00 C -ATOM 876 C THR A 117 43.836 40.065 31.528 1.00 0.00 C -ATOM 877 O THR A 117 43.765 41.220 31.022 1.00 0.00 O -ATOM 878 CB THR A 117 43.707 38.531 29.569 1.00 0.00 C -ATOM 879 CG2 THR A 117 43.167 37.256 28.902 1.00 0.00 C -ATOM 880 OG1 THR A 117 43.574 39.505 28.605 1.00 0.00 O -ATOM 881 N PRO A 118 44.687 39.795 32.496 1.00 0.00 N -ATOM 882 CA PRO A 118 45.695 40.772 32.914 1.00 0.00 C -ATOM 883 C PRO A 118 46.725 41.213 31.905 1.00 0.00 C -ATOM 884 O PRO A 118 46.985 40.601 30.914 1.00 0.00 O -ATOM 885 CD PRO A 118 44.855 38.577 33.273 1.00 0.00 C -ATOM 886 CG PRO A 118 45.388 39.041 34.607 1.00 0.00 C -ATOM 887 CB PRO A 118 46.410 40.009 34.114 1.00 0.00 C -ATOM 888 N GLY A 119 47.312 42.401 32.186 1.00 0.00 N -ATOM 889 CA GLY A 119 48.130 43.252 31.293 1.00 0.00 C -ATOM 890 C GLY A 119 49.601 43.003 31.487 1.00 0.00 C -ATOM 891 O GLY A 119 50.082 42.554 32.591 1.00 0.00 O -ATOM 892 N ILE A 120 50.353 43.164 30.416 1.00 0.00 N -ATOM 893 CA ILE A 120 51.835 43.184 30.416 1.00 0.00 C -ATOM 894 C ILE A 120 52.415 44.549 30.642 1.00 0.00 C -ATOM 895 O ILE A 120 51.953 45.568 30.157 1.00 0.00 O -ATOM 896 CB ILE A 120 52.397 42.384 29.188 1.00 0.00 C -ATOM 897 CG2 ILE A 120 53.903 42.480 29.029 1.00 0.00 C -ATOM 898 CG1 ILE A 120 52.013 40.889 29.312 1.00 0.00 C -ATOM 899 CD1 ILE A 120 51.701 40.332 27.877 1.00 0.00 C -ATOM 900 N NME A 121 53.593 44.624 31.253 1.00 0.00 N -ATOM 901 C NME A 121 54.397 45.850 31.274 1.00 0.00 C -TER 901 NME A 121 -END diff --git a/atm/hiv-rt/scripts/prep_template.sh b/atm/hiv-rt/scripts/prep_template.sh deleted file mode 100644 index b0ddedf..0000000 --- a/atm/hiv-rt/scripts/prep_template.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash -# -#SBATCH -J atmbn-prep -#SBATCH --partition=gpu-shared -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:1 -#SBATCH --cpus-per-task=2 -#SBATCH --no-requeue -#SBATCH --account= -#SBATCH -t 12:00:00 -. ~/miniconda3/bin/activate atm - -for pair in ; do - jobname=-$pair - echo "Prepping $jobname" - ( cd ${jobname} && python /rbfe_structprep.py ${jobname}_asyncre.cntl ) || exit 1 -done diff --git a/atm/hiv-rt/scripts/run-farm-4gpus-template.sh b/atm/hiv-rt/scripts/run-farm-4gpus-template.sh deleted file mode 100644 index 5b9df63..0000000 --- a/atm/hiv-rt/scripts/run-farm-4gpus-template.sh +++ /dev/null @@ -1,40 +0,0 @@ -#!/bin/bash -# -# Example of a 4-GPU job on the farm that rsync's the job directory to scratch. -# Runs the job from scratch and rsync's back the results when done. -# -# -#SBATCH -J -#SBATCH --partition=farm -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:4 -#SBATCH --cpus-per-task=8 -#SBATCH --no-requeue -#SBATCH -t 60:00:00 - -echo "Running on $(hostname)" -jobname= -. ~/miniconda3/bin/activate atm - -srcdir=/nfs/sheenam-d/self-rbfe/cdk8/complexes -scratchdir=/scratch/${SLURM_JOB_ID} -mkdir -p ${scratchdir} - -rsync --exclude='slurm*.out' -avz ${srcdir}/${jobname} ${scratchdir}/ || exit 1 - -cd ${scratchdir}/${jobname} || exit 1 - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" >> nodefile -echo "localhost,0:1,1,CUDA,,/tmp" >> nodefile -echo "localhost,0:2,1,CUDA,,/tmp" >> nodefile -echo "localhost,0:3,1,CUDA,,/tmp" >> nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl || exit 1 - -cd .. -rsync --exclude='slurm*.out' -avz ${jobname} ${srcdir}/ || exit 1 -#rm -r ${scratchdir} diff --git a/atm/hiv-rt/scripts/run_template.sh b/atm/hiv-rt/scripts/run_template.sh deleted file mode 100644 index 333537d..0000000 --- a/atm/hiv-rt/scripts/run_template.sh +++ /dev/null @@ -1,22 +0,0 @@ -#!/bin/bash -# -#SBATCH -J -#SBATCH --partition=lab -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:1 -#SBATCH --cpus-per-task=2 -#SBATCH --no-requeue -#SBATCH -t 200:00:00 - -jobname= - -. ~/miniconda3/bin/activate atm -echo "Running on $(hostname)" - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" > nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl diff --git a/atm/hiv-rt/scripts/setup-atm.sh b/atm/hiv-rt/scripts/setup-atm.sh deleted file mode 100644 index 902384c..0000000 --- a/atm/hiv-rt/scripts/setup-atm.sh +++ /dev/null @@ -1,213 +0,0 @@ -#!/bin/bash - -#load settings -work_dir=$(pwd) -scripts_dir=${work_dir}/scripts -. ${scripts_dir}/setup-settings.sh - -cd ${work_dir} || exit 1 - - - -#process each ligand pair -npairs=${#ligands[@]} -n=$(expr ${#ligands[@]} - 1) -for l in `seq 0 $n` ; do - - #return to main work directory for each ligand pair - cd ${work_dir} || exit 1 - - #ligands in ligand pair - ligpair=${ligands[$l]} - read -ra ligs <<< $ligpair - lig1=${ligs[0]} - lig2=${ligs[1]} - - echo "Processing ligand pair $lig1 $lig2 ..." - - #append to list of ligand pairs - if [ -z "$ligpreppairs" ] ; then - ligpreppairs="${lig1}-${lig2}" - else - ligpreppairs="${ligpreppairs} ${lig1}-${lig2}" - fi - -#assign GAFF2 parameters to ligands - cd ${work_dir}/ligands || exit 1 - for lig in $lig1 $lig2 ; do - if [ ! -f ${lig}-p.mol2 ] ; then - charge=$( awk 'BEGIN{charge = 0} ; NF == 9 {charge += $9} ; END {if (charge >= 0) {print int(charge + 0.5)} else {print int(charge - 0.5)}}' < ${lig}.mol2 ) || exit 1 - echo "antechamber -pl 15 -fi mol2 -fo mol2 -i ${lig}.mol2 -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} " - antechamber -pl 15 -fi mol2 -fo mol2 -i ${lig}.mol2 -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} || exit 1 - echo "parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2" - parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2 || exit 1 - fi - done - - #creates system in complexes folder - jobname=${receptor}-${lig1}-${lig2} - mkdir -p ${work_dir}/complexes/${jobname} || exit 1 - cd ${work_dir}/complexes/${jobname} || exit 1 - - #creates simulation system - displs="" - for d in ${displacement[@]}; do - displs="$displs $d" - done - echo "Displacement vector: $displs" - - - ( -cat < tleap.cmd - - if [ ! -f ${jobname}.pdb ] ; then - tleap -f tleap.cmd || exit 1 - fi - #convert list of resids of receptor into Calpha atom indexes - #these atoms are restrained. - #Indexes are shifted by 1 as they are expected to start from 0 in the OpenMM scripts - calpha_atoms=$( awk '/^ATOM/ && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - unset restr_atoms - for i in $calpha_atoms; do - i1=$( expr $i - 1 ) - if [ -z "$restr_atoms" ] ; then - restr_atoms=$i1 - else - restr_atoms="${restr_atoms}, $i1" - fi - done - echo "Indexes of the Calpha atoms:" - echo "$restr_atoms" - - #get the list of receptor atoms that define the centroid of the binding site - calphascm=() - n=0 - for res in ${vsite_rcpt_residues[@]}; do - i=$( awk -v resid=$res '/^ATOM/ && $5 == resid && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - calphascm[$n]=$i - n=$(expr $n + 1) - done - unset vsite_rcpt_atoms - for i in ${calphascm[@]}; do - i1=$( expr $i - 1 ) - if [ -z "$vsite_rcpt_atoms" ] ; then - vsite_rcpt_atoms=$i1 - else - vsite_rcpt_atoms="${vsite_rcpt_atoms}, $i1" - fi - done - echo "Vsite receptor atoms:" - echo "$vsite_rcpt_atoms" - - #search for the first ligand to find the size of the receptor - namereslig1=$( awk 'f{printf("%.3s", $8);f=0} /@ATOM/{f=1}' ${work_dir}/ligands/${lig1}.mol2 ) || exit 1 - l1=$( awk "\$4 ~ /${namereslig1}/{print \$2}" < ${jobname}.pdb | head -1 ) || exit 1 - lig1start=$(expr $l1 - 1 ) - num_atoms_rcpt=$(expr $l1 - 1 ) - #retrieve number of atoms of the ligands from their mol2 files - num_atoms_lig1=$( awk 'NR==3{print $1}' ${work_dir}/ligands/${lig1}.mol2 ) || exit 1 - num_atoms_lig2=$( awk 'NR==3{print $1}' ${work_dir}/ligands/${lig2}.mol2 ) || exit 1 - lig2start=$( expr $num_atoms_rcpt + $num_atoms_lig1 ) - - #list of ligand atoms (starting from zero) assuming they are listed soon after the receptor - lig1end=$( expr $lig1start + $num_atoms_lig1 - 1 ) - lig1_atoms="" - for i in $( seq $lig1start $lig1end ); do - if [ -z "$lig1_atoms" ] ; then - lig1_atoms=$i - else - lig1_atoms="${lig1_atoms}, $i" - fi - done - lig2end=$( expr $lig2start + $num_atoms_lig2 - 1 ) - lig2_atoms="" - for i in $( seq $lig2start $lig2end ); do - if [ -z "$lig2_atoms" ] ; then - lig2_atoms=$i - else - lig2_atoms="${lig2_atoms}, $i" - fi - done - echo "atoms of $lig1 are $lig1_atoms" - echo "atoms of $lig2 are $lig2_atoms" - - #ligand alignment reference atoms - refpair=${ref_atoms[$l]} - read -ra ref <<< $refpair - ref_atoms1a="${ref[0]}" - ref_atoms2a="${ref[1]}" - #split each list of ref atoms such as 1,2,3 on the commas and shift by 1 - IFS=',' - read -ra ref1 <<< "${ref_atoms1a}" - ref_atoms1="" - ref_atoms1_g="" - for i in ${ref1[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig1start ) - if [ -z "$ref_atoms1" ] ; then - ref_atoms1=$i1 - ref_atoms1_g=$i2 - else - ref_atoms1="${ref_atoms1}, $i1" - ref_atoms1_g="${ref_atoms1_g}, $i2" - - fi - done - read -ra ref2 <<< "${ref_atoms2a}" - ref_atoms2="" - for i in ${ref2[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig2start ) - if [ -z "$ref_atoms2" ] ; then - ref_atoms2=$i1 - ref_atoms2_g=$i2 - else - ref_atoms2="${ref_atoms2}, $i1" - ref_atoms2_g="${ref_atoms2_g}, $i2" - fi - done - unset IFS - echo "the reference alignment atoms (mol indexes) for $lig1 are $ref_atoms1" - echo "the reference alignment atoms (mol indexes) for $lig2 are $ref_atoms2" - echo "the reference alignment atoms (global indexes) for $lig1 are $ref_atoms1_g" - echo "the reference alignment atoms (global indexes) for $lig2 are $ref_atoms2_g" - - #lig cm atoms (first reference atom) - lig1_cmatom=$( expr ${ref1[0]} - 1 + $lig1start )"," - lig2_cmatom=$( expr ${ref2[0]} - 1 + $lig2start )"," - echo "the CM atom for $lig1 is (global index) $lig1_cmatom" - echo "the CM atom for $lig2 is (global index) $lig2_cmatom" - - #builds mintherm, mdlambda scripts - replstring="s##${jobname}# ; s##${displacement[0]}# ; s##${displacement[1]}# ; s##${displacement[2]}# ; s##${ref_atoms1}# ; s##${ref_atoms2}# ; s##${vsite_rcpt_atoms}# ; s##${restr_atoms}# ; s##${ligresid[0]}# ; s##${ligresid[1]}# ; s##${lig1_atoms}# ; s##${lig2_atoms}# ; s##$lig1_cmatom# ; s##$lig2_cmatom# " - sed "${replstring}" < ${work_dir}/scripts/asyncre_template.cntl > ${jobname}_asyncre.cntl || exit 1 - - #copy runopenmm, nodefile, slurm files, etc - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run_template.sh > ${work_dir}/complexes/${jobname}/run.sh - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run-farm-4gpus-template.sh > ${work_dir}/complexes/${jobname}/run-farm-gpu.sh - cp ${work_dir}/scripts/analyze.sh ${work_dir}/scripts/uwham_analysis.R ${work_dir}/complexes/${jobname}/ - -done - -#prepare prep script -sed "s##${receptor}# ; s##${ligpreppairs}# ; s##${asyncre_dir}#g " < ${work_dir}/scripts/prep_template.sh > ${work_dir}/complexes/prep.sh -#prepare free energy calculation script -sed "s##${receptor}# ; s##${ligpreppairs}# " < ${work_dir}/scripts/free_energies_template.sh > ${work_dir}/complexes/free_energies.sh diff --git a/atm/hiv-rt/scripts/setup-sdf.sh b/atm/hiv-rt/scripts/setup-sdf.sh deleted file mode 100644 index d776cdc..0000000 --- a/atm/hiv-rt/scripts/setup-sdf.sh +++ /dev/null @@ -1,215 +0,0 @@ -#!/bin/bash - -#load settings -work_dir=$(pwd) -scripts_dir=${work_dir}/scripts -. ${scripts_dir}/setup-settings.sh - -cd ${work_dir} || exit 1 - - - -#process each ligand pair -npairs=${#ligands[@]} -n=$(expr ${#ligands[@]} - 1) -for l in `seq 0 $n` ; do - - #return to main work directory for each ligand pair - cd ${work_dir} || exit 1 - - #ligands in ligand pair - ligpair=${ligands[$l]} - read -ra ligs <<< $ligpair - lig1=${ligs[0]} - lig2=${ligs[1]} - - echo "Processing ligand pair $lig1 $lig2 ..." - - #append to list of ligand pairs - if [ -z "$ligpreppairs" ] ; then - ligpreppairs="${lig1}-${lig2}" - else - ligpreppairs="${ligpreppairs} ${lig1}-${lig2}" - fi - -#assign GAFF2 parameters to ligands - cd ${work_dir}/ligands || exit 1 - for lig in $lig1 $lig2 ; do - if [ ! -f ${lig}-p.mol2 ] ; then - #charge=$( awk 'BEGIN{charge = 0} ; NF == 9 {charge += $9} ; END {if (charge >= 0) {print int(charge + 0.5)} else {print int(charge - 0.5)}}' < ${lig}.mol2 ) || exit 1 - charge=$(awk '{ if($2 == "CHG") {{sum+=$5+$7+$9+$11+$11+$13+$15+$17+$19} {print sum}}}' < ${lig}.sdf ) - echo "antechamber -pl 15 -fi sdf -fo mol2 -i ${lig}.sdf -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} " - antechamber -pl 15 -fi sdf -fo mol2 -i ${lig}.sdf -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} || exit 1 - echo "parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2" - parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2 || exit 1 - fi - done - - #creates system in complexes folder - jobname=${receptor}-${lig1}-${lig2} - mkdir -p ${work_dir}/complexes/${jobname} || exit 1 - cd ${work_dir}/complexes/${jobname} || exit 1 - - #creates simulation system - displs="" - for d in ${displacement[@]}; do - displs="$displs $d" - done - echo "Displacement vector: $displs" - - - ( -cat < tleap.cmd - - if [ ! -f ${jobname}.pdb ] ; then - tleap -f tleap.cmd || exit 1 - fi - #convert list of resids of receptor into Calpha atom indexes - #these atoms are restrained. - #Indexes are shifted by 1 as they are expected to start from 0 in the OpenMM scripts - calpha_atoms=$( awk '/^ATOM/ && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - unset restr_atoms - for i in $calpha_atoms; do - i1=$( expr $i - 1 ) - if [ -z "$restr_atoms" ] ; then - restr_atoms=$i1 - else - restr_atoms="${restr_atoms}, $i1" - fi - done - echo "Indexes of the Calpha atoms:" - echo "$restr_atoms" - - #get the list of receptor atoms that define the centroid of the binding site - calphascm=() - n=0 - for res in ${vsite_rcpt_residues[@]}; do - i=$( awk -v resid=$res '/^ATOM/ && $5 == resid && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - calphascm[$n]=$i - n=$(expr $n + 1) - done - unset vsite_rcpt_atoms - for i in ${calphascm[@]}; do - i1=$( expr $i - 1 ) - if [ -z "$vsite_rcpt_atoms" ] ; then - vsite_rcpt_atoms=$i1 - else - vsite_rcpt_atoms="${vsite_rcpt_atoms}, $i1" - fi - done - echo "Vsite receptor atoms:" - echo "$vsite_rcpt_atoms" - - #search for first instance of LIG to find the size of the receptor - l1=$( awk '$4 ~ /MOL/{print $2}' < ${jobname}.pdb | head -1 ) - lig1start=$(expr $l1 - 1 ) - num_atoms_rcpt=$(expr $l1 - 1 ) - #retrieve number of atoms of the ligands from their mol2 files - num_atoms_lig1=$( awk 'NR==4{print $1}' ${work_dir}/ligands/${lig1}.sdf ) || exit 1 - num_atoms_lig2=$( awk 'NR==4{print $1}' ${work_dir}/ligands/${lig2}.sdf ) || exit 1 - lig2start=$( expr $num_atoms_rcpt + $num_atoms_lig1 ) - - #list of ligand atoms (starting from zero) assuming they are listed soon after the receptor - lig1end=$( expr $lig1start + $num_atoms_lig1 - 1 ) - lig1_atoms="" - for i in $( seq $lig1start $lig1end ); do - if [ -z "$lig1_atoms" ] ; then - lig1_atoms=$i - else - lig1_atoms="${lig1_atoms}, $i" - fi - done - lig2end=$( expr $lig2start + $num_atoms_lig2 - 1 ) - lig2_atoms="" - for i in $( seq $lig2start $lig2end ); do - if [ -z "$lig2_atoms" ] ; then - lig2_atoms=$i - else - lig2_atoms="${lig2_atoms}, $i" - fi - done - echo "atoms of $lig1 are $lig1_atoms" - echo "atoms of $lig2 are $lig2_atoms" - - #ligand alignment reference atoms - refpair=${ref_atoms[$l]} - read -ra ref <<< $refpair - ref_atoms1a="${ref[0]}" - ref_atoms2a="${ref[1]}" - #split each list of ref atoms such as 1,2,3 on the commas and shift by 1 - IFS=',' - read -ra ref1 <<< "${ref_atoms1a}" - ref_atoms1="" - ref_atoms1_g="" - for i in ${ref1[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig1start ) - if [ -z "$ref_atoms1" ] ; then - ref_atoms1=$i1 - ref_atoms1_g=$i2 - else - ref_atoms1="${ref_atoms1}, $i1" - ref_atoms1_g="${ref_atoms1_g}, $i2" - - fi - done - read -ra ref2 <<< "${ref_atoms2a}" - ref_atoms2="" - for i in ${ref2[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig2start ) - if [ -z "$ref_atoms2" ] ; then - ref_atoms2=$i1 - ref_atoms2_g=$i2 - else - ref_atoms2="${ref_atoms2}, $i1" - ref_atoms2_g="${ref_atoms2_g}, $i2" - fi - done - unset IFS - echo "the reference alignment atoms (mol indexes) for $lig1 are $ref_atoms1" - echo "the reference alignment atoms (mol indexes) for $lig2 are $ref_atoms2" - echo "the reference alignment atoms (global indexes) for $lig1 are $ref_atoms1_g" - echo "the reference alignment atoms (global indexes) for $lig2 are $ref_atoms2_g" - - #lig cm atoms (first reference atom) - lig1_cmatom=$( expr ${ref1[0]} - 1 + $lig1start )"," - lig2_cmatom=$( expr ${ref2[0]} - 1 + $lig2start )"," - echo "the CM atom for $lig1 is (global index) $lig1_cmatom" - echo "the CM atom for $lig2 is (global index) $lig2_cmatom" - - #builds mintherm, mdlambda scripts - replstring="s##${jobname}# ; s##${displacement[0]}# ; s##${displacement[1]}# ; s##${displacement[2]}# ; s##${ref_atoms1}# ; s##${ref_atoms2}# ; s##${vsite_rcpt_atoms}# ; s##${restr_atoms}# ; s##${ligresid[0]}# ; s##${ligresid[1]}# ; s##${lig1_atoms}# ; s##${lig2_atoms}# ; s##$lig1_cmatom# ; s##$lig2_cmatom# " - sed "${replstring}" < ${work_dir}/scripts/mintherm_template.py > ${jobname}_mintherm.py || exit 1 - sed "${replstring}" < ${work_dir}/scripts/mdlambda_template.py > ${jobname}_mdlambda.py || exit 1 - sed "${replstring}" < ${work_dir}/scripts/asyncre_template.cntl > ${jobname}_asyncre.cntl || exit 1 - - #copy runopenmm, nodefile, slurm files, etc - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run_template.sh > ${work_dir}/complexes/${jobname}/run.sh - - cp ${work_dir}/scripts/analyze.sh ${work_dir}/scripts/uwham_analysis.R ${work_dir}/complexes/${jobname}/ - -done - -#prepare prep script -sed "s##${receptor}# ; s##${ligpreppairs}# " < ${work_dir}/scripts/prep_template.sh > ${work_dir}/complexes/prep.sh -#prepare free energy calculation script -sed "s##${receptor}# ; s##${ligpreppairs}# " < ${work_dir}/scripts/free_energies_template.sh > ${work_dir}/complexes/free_energies.sh diff --git a/atm/hiv-rt/scripts/setup-settings.sh b/atm/hiv-rt/scripts/setup-settings.sh deleted file mode 100644 index 0bf6a82..0000000 --- a/atm/hiv-rt/scripts/setup-settings.sh +++ /dev/null @@ -1,30 +0,0 @@ -#basename for jobs -basename=hiv-rt-amber - -#path to ASyncRE -asyncre_dir=~/AToM-OpenMM - -#basename of the receptor pdb file (processed for amber using pdb4amber) -receptor=protein -#number of atoms of the protein receptor not including water - -#basenames of the ligand pairs (.mol2 format expected) -#with their reference alignment atoms - - -ligands=( "tmc-278 tmc-125" - "tmc-278 tmc-278" - "tmc-125 tmc-125") - -ref_atoms=("11,2,14 15,14,11" - "11,2,14 11,2,14" - "15,14,11 15,14,11") - - -#displacement vector -displacement=("22.0" "22.0" "22.0") - -#residue ids of the receptor that define the center of the binding site -#IMP::::::::::: same as what Meastro shows, setup-settings will do the math -vsite_rcpt_residues=( 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 ) - diff --git a/atm/hiv-rt/scripts/uwham_analysis.R b/atm/hiv-rt/scripts/uwham_analysis.R deleted file mode 100644 index 11cacd5..0000000 --- a/atm/hiv-rt/scripts/uwham_analysis.R +++ /dev/null @@ -1,289 +0,0 @@ -# cat r*/*.out > data -# R CMD BATCH uwham_analysis.R - -#.libPaths("/home/emilio/R/x86_64-pc-linux-gnu-library/3.0/") -library("UWHAM") - -bias.fcn <- function(epert, lam1, lam2, alpha, u0, w0){ -# This is for the bias ilogistic potential -# (lambda2-lambda1) ln[1+exp(-alpha (u-u0))]/alpha + lambda2 u + w0 - ebias1 <- 0*epert - if (alpha > 0) { - ee <- 1 + exp(-alpha*(epert-u0)) - ebias1 <- (lam2 - lam1)*log(ee)/alpha - } - ebias1 + lam2*epert + w0 -} - -dbias.fcn <- function(epert, lam1, lam2, alpha, u0, w0){ -# This is the derivative of the bias ilogistic potential -# (lambda2-lambda1)/(1+exp(-alpha (u-u0))) + lambda2 - ee <- 1. + exp(-alpha*(epert-u0)) - (lam2 - lam1)/ee + lam1 -} - - -npot.fcn <- function(e0,epert, bet, lam1, lam2, alpha, u0, w0){ -# This is the negative reduced energy -# -beta*(U0+bias) - -bet*(e0 + bias.fcn(epert, lam1, lam2, alpha, u0, w0)) -} - -uwham.r <- function(label,logQ,ufactormax,ufactormin=1){ - n <- dim(logQ)[1] - m <- dim(logQ)[2] - iniz <- array(0,dim=m) - uf <- ufactormax - while(uf >= ufactormin & uf >= 1){ - mask <- seq(1,n,trunc(uf)) - out <- uwham(label=label[mask], logQ=neg.pot[mask,],init=iniz) - show(uf) - iniz <- out$ze - uf <- uf/2 - } - out$mask <- mask - out -} - -histw <- -function (x, w, xaxis, xmin, xmax, ymax, bar = TRUE, add = FALSE, - col = "black", dens = TRUE) -{ - nbin <- length(xaxis) - xbin <- cut(x, breaks = xaxis, include.lowest = T, labels = 1:(nbin - 1)) - y <- tapply(w, xbin, sum) - y[is.na(y)] <- 0 - y <- y/sum(w) - if (dens) - y <- y/(xaxis[-1] - xaxis[-nbin]) - if (!add) { - plot.new() - plot.window(xlim = c(xmin, xmax), ylim = c(0, ymax)) - axis(1, pos = 0) - axis(2, pos = xmin) - } - if (bar == 1) { - rect(xaxis[-nbin], 0, xaxis[-1], y) - } - else { - xval <- as.vector(rbind(xaxis[-nbin], xaxis[-1])) - yval <- as.vector(rbind(y, y)) - lines(c(min(xmin, xaxis[1]), xval, max(xmax, xaxis[length(xaxis)])), - c(0, yval, 0), lty = "11", lwd = 2, col = col) - } - invisible() - list(y = y, breaks = xaxis) -} - -args <- commandArgs(trailingOnly = F) -jobname <- sub("-","",args[length(args)-2]) -mintimeid <- strtoi(sub("-","",args[length(args)-1])) -maxtimeid <- strtoi(sub("-","",args[length(args) ])) - -mintimeid -maxtimeid - -#define states -tempt <- c( 300 ) -bet <- 1.0/(0.001986209*tempt) -directn <-c( 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1 ) -intermd <-c( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ) -lambda1 <-c(0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 ) -lambda2 <-c(0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00 ) -alpha <-c(0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10 ) -u0 <-c(110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110. ) -w0 <-c( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ) - -nstates <- length(lambda1) -leg1istate <- which(intermd==1)[1] -leg2istate <- which(intermd==1)[2] - -colnames <- c("stateid", "temperature", "direction", "lambda1", "lambda2", "alpha", "u0", "w0", "potE", "pertE") -datafiles <- sprintf("r%d/%s.out",seq(0,length(lambda1)-1),jobname) -nfiles <- length(datafiles) -data <- read.table(datafiles[1]) -colnames(data) <- colnames -data$timeid <- 1:length(data$stateid) -for ( i in 2:nfiles) { - t <- read.table(datafiles[i]) - colnames(t) <- colnames - t$timeid <- 1:length(t$stateid) - data <- rbind(data,t) -} -data$bet <- 1.0/(0.001986209*data$temperature) -nsamples <- length(data$stateid) -samplesperreplica <- as.integer(nsamples/nstates) - - -#LEG1 - -data1 <- subset(data, stateid <= leg1istate - 1 & timeid >= mintimeid & timeid <= maxtimeid ) -mtempt <- length(bet) -leg1stateids <- 1:leg1istate -leg1stateids -mlam <- length(leg1stateids) -mlam -m <- mlam*mtempt -N <- length(data1$stateid) - -#extract U0 values as U-bias -#this is relevant only if the states are at different temperatures -e0 <- data1$potE -for (i in 1:N) { - e0[i] <- e0[i] - bias.fcn(data1$pertE[i],data1$lambda1[i],data1$lambda2[i],data1$alpha[i],data1$u0[i],data1$w0[i]) -} - -neg.pot <- matrix(0, N,m) -sid <- 1 -# note the order of (be,te) -for (be in leg1stateids ) { - for (te in 1:mtempt) { - neg.pot[,sid] <- npot.fcn(e0=e0,data1$pertE,bet[te],lambda1[be],lambda2[be],alpha[be],u0[be],w0[be]) - sid <- sid + 1 - } -} - -#the alchemical state indexes start with 0, UWHAM's state labels start with 1 -statelabels <- data1$stateid + 1 - -#runs UWHAM -out <- uwham.r(label=statelabels, logQ=neg.pot,ufactormax=1,ufactormin=1) -ze <- matrix(out$ze, nrow=mtempt, ncol=mlam) --ze/bet -ve <- matrix(out$ve, nrow=mtempt, ncol=mlam) -sqrt(ve)/bet - -dgbind1 <- (-ze[,mlam]/bet[]) - (-ze[,1]/bet[]) -ddgbind1 <- sqrt(ve[,mlam]+ve[,1])/bet - -dgbind1 -ddgbind1 - - -#estimate p0(u) lambda0 for leg 1 -#uses a gaussian kernel estimator for each sample: g(u-uj) -#p0(u) = sum_j W0(j) g(u-uj) -#dp0(u)/du = (-1/sigma^2) sum_j W0(j) (u-uj) g(u-uj) -#and lambda0(u) = kbT d ln p0(u)/du = kbT (dp0(u)/du)/(p0(u)) -ux <- seq(from = -20, to = 180, by = 5) -sigma <- 3.0 -norm <- 1./sqrt(2.*pi*sigma**2) -sigma2 <- sigma**2 -gg <- function(x, y, norm, s2){ norm*exp(-(x-y)**2/(2.*s2)) } -#matrix of M rows (u grid points) and N columns (samples) -gm <- outer(ux, data1$pertE, FUN = gg, norm, sigma2) -#this gives a column vector of p0(u) values for each u grid point -p0 <- gm %*% (out$W[,1]/N) -#do the same for derivative -ggd <- function(x, y, norm, s2){ ((y-x)/s2)*norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = ggd, norm, sigma2) -dp0 <- gm %*% (out$W[,1]/N) -plot(ux, log(p0), type = "l") -plot(ux, (dp0/p0)/bet, type="l") -dbf1 <- dbias.fcn(ux, 0., 0.4, 0.1, 105., 0.) -dbf2 <- dbias.fcn(ux, 0., 0.5, 0.1, 100., 0.) -lines(ux, dbf1) -lines(ux, dbf2) - - - -#get plain be histograms at first temperature -umin <- min(data1$pertE) -umax <- max(data1$pertE) -hs <- hist(data1$pertE[ data1$stateid == mlam-1 ],plot=FALSE,breaks=10); -pmax = 1.2*max(hs$density) -plot(hs$mids,hs$density,type="l",xlim=c(umin,umax),ylim=c(0,pmax)); -for ( i in 1:mlam ){ - hs <- hist(data1$pertE[ data1$stateid == i-1 ],plot=FALSE,breaks=10); - lines(hs$mids,hs$density); - outp <- cbind(hs$mids,hs$density); - write(t(outp),file=sprintf("p-%d.dat",i-1),ncol=2) -} - - - - -#LEG2 - -data1 <- subset(data, stateid >= leg2istate - 1 & timeid >= mintimeid & timeid <= maxtimeid ) -mtempt <- length(bet) -leg2stateids <- seq(from=nstates, to=leg2istate, by=-1) -leg2stateids -mlam <- length(leg2stateids ) -mlam -m <- mlam*mtempt -N <- length(data1$stateid) - -#extract U0 values as U-bias -#this is relevant only if the states are at different temperatures -e0 <- data1$potE -for (i in 1:N) { - e0[i] <- e0[i] - bias.fcn(data1$pertE[i],data1$lambda1[i],data1$lambda2[i],data1$alpha[i],data1$u0[i],data1$w0[i]) -} - -neg.pot <- matrix(0, N,m) -sid <- 1 -# note the order of (be,te) -for (be in leg2stateids ) { - for (te in 1:mtempt) { - neg.pot[,sid] <- npot.fcn(e0=e0,data1$pertE,bet[te],lambda1[be],lambda2[be],alpha[be],u0[be],w0[be]) - sid <- sid + 1 - } -} - -#the alchemical state indexes in leg2 run backward -statelabels <- nstates - data1$stateid - -#runs UWHAM -out <- uwham.r(label=statelabels, logQ=neg.pot,ufactormax=1,ufactormin=1) -ze <- matrix(out$ze, nrow=mtempt, ncol=mlam) --ze/bet -ve <- matrix(out$ve, nrow=mtempt, ncol=mlam) -sqrt(ve)/bet - - -dgbind2 <- (-ze[,mlam]/bet[]) - (-ze[,1]/bet[]) -ddgbind2 <- sqrt(ve[,mlam]+ve[,1])/bet - -dgbind2 -ddgbind2 - - -#estimate p0(u) lambda0 for leg 2 -ux <- seq(from = -20, to = 180, by = 5) -sigma <- 3.0 -norm <- 1./sqrt(2.*pi*sigma**2) -sigma2 <- sigma**2 -gg <- function(x, y, norm, s2){ norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = gg, norm, sigma2) -p0 <- gm %*% (out$W[,1]/N) -ggd <- function(x, y, norm, s2){ ((y-x)/s2)*norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = ggd, norm, sigma2) -dp0 <- gm %*% (out$W[,1]/N) -plot(ux, log(p0), type = "l") -plot(ux, (dp0/p0)/bet, type="l") -dbf1 <- dbias.fcn(ux, 0., 0.4, 0.1, 105., 0.) -dbf2 <- dbias.fcn(ux, 0., 0.5, 0.1, 100., 0.) -lines(ux, dbf1) -lines(ux, dbf2) - -#free energy difference -dgb <- dgbind1 - dgbind2 -ddgb <- sqrt(ddgbind2*ddgbind2 + ddgbind1*ddgbind1) -maxsamples <- min(maxtimeid, samplesperreplica) -result <- sprintf("DDGb = %f +- %f range %d %d", dgb, ddgb, mintimeid, maxsamples) -write(result, "") -#noquote(result) - -#get plain be histograms at first temperature -umin <- min(data1$pertE) -umax <- max(data1$pertE) -hs <- hist(data1$pertE[ data1$stateid == leg2istate - 1 ],plot=FALSE,breaks=10); -pmax = 1.2*max(hs$density) -plot(hs$mids,hs$density,type="l",xlim=c(umin,umax),ylim=c(0,pmax)); -for ( i in nstates:leg2istate ){ - hs <- hist(data1$pertE[ data1$stateid == i-1 ],plot=FALSE,breaks=10); - lines(hs$mids,hs$density); - outp <- cbind(hs$mids,hs$density); - write(t(outp),file=sprintf("p-%d.dat",i-1),ncol=2) -} diff --git a/atm/syk/input/forcefield/CHEMBL3259820/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3259820/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3259820/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3259820/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3259820/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3259820/L2.frcmod deleted file mode 100644 index f47ad97..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/L2.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of WEXVCVLQLNOQME-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 378.600 1.398 -bc-bg 272.700 1.491 -bd-bf 378.600 1.398 -bd-cb 395.700 1.086 -bf-ci 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-cj 527.300 1.013 -bj-ck 527.300 1.013 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-ci 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bg 66.400 120.330 -bc-bb-bz 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-cb 48.700 119.880 -bc-bg-bh 86.200 122.600 -bc-bg-bj 85.400 115.250 -bd-bc-bg 66.400 120.330 -bd-bf-ci 48.700 119.880 -bf-bd-cb 48.700 119.880 -bg-bj-cj 48.700 117.550 -bg-bj-ck 48.700 117.550 -bh-bg-bj 113.800 123.050 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cj-bj-ck 39.000 117.950 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -ay-bd-bf-ci 1.100000 180.000 2.0 -bc-bh-bg-bj 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.88517 0.08510 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3259820/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3259820/L2.mol2 deleted file mode 100644 index c341b7a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/L2.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -L2 -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.567 aa 1 L2 0.065151 - 2 O1 -3.873 -2.356 14.709 ab 1 L2 -0.352179 - 3 C2 -2.526 -2.109 14.814 ad 1 L2 0.191577 - 4 C3 -1.750 -2.868 15.681 ae 1 L2 -0.222465 - 5 C4 -0.397 -2.608 15.820 af 1 L2 -0.223652 - 6 C5 0.221 -1.582 15.096 ah 1 L2 0.272073 - 7 N1 1.603 -1.357 15.332 ai 1 L2 -0.565872 - 8 C6 2.530 -0.442 14.781 aj 1 L2 0.446667 - 9 N2 2.171 0.383 13.748 ak 1 L2 -0.555428 - 10 C7 3.109 1.231 13.227 an 1 L2 0.210141 - 11 C8 4.410 1.278 13.703 ao 1 L2 -0.117229 - 12 N3 4.743 0.491 14.768 ap 1 L2 0.064062 - 13 C9 5.895 0.387 15.484 aq 1 L2 -0.163482 - 14 C10 5.595 -0.534 16.518 av 1 L2 0.031342 - 15 N4 4.383 -1.051 16.366 aw 1 L2 -0.514338 - 16 C11 3.836 -0.402 15.329 ax 1 L2 0.173038 - 17 C12 2.647 2.139 12.126 ay 1 L2 0.115790 - 18 C13 3.556 2.637 11.175 az 1 L2 -0.188567 - 19 C14 3.119 3.468 10.146 bb 1 L2 -0.183073 - 20 C15 1.764 3.825 10.059 bc 1 L2 0.013704 - 21 C16 0.862 3.345 11.011 bd 1 L2 -0.183073 - 22 C17 1.299 2.513 12.032 bf 1 L2 -0.188567 - 23 C18 1.292 4.729 8.961 bg 1 L2 0.750664 - 24 O2 2.088 5.346 8.250 bh 1 L2 -0.621208 - 25 N5 -0.032 4.814 8.782 bj 1 L2 -0.926153 - 26 C19 -0.554 -0.814 14.198 bk 1 L2 -0.299732 - 27 C20 -1.943 -1.083 14.062 bl 1 L2 0.202354 - 28 O3 -2.748 -0.343 13.209 bm 1 L2 -0.346714 - 29 C21 -2.216 0.655 12.358 bn 1 L2 0.060896 - 30 H1 -5.337 -3.248 13.582 bo 1 L2 0.055278 - 31 H2 -3.790 -4.093 13.560 bp 1 L2 0.055278 - 32 H3 -4.004 -2.588 12.641 bq 1 L2 0.055278 - 33 H4 -2.204 -3.658 16.263 bs 1 L2 0.155127 - 34 H5 0.191 -3.203 16.510 bt 1 L2 0.144325 - 35 H6 1.993 -1.942 16.055 bu 1 L2 0.364593 - 36 H7 5.171 1.945 13.323 bv 1 L2 0.121549 - 37 H8 6.779 0.968 15.276 bw 1 L2 0.149752 - 38 H9 6.240 -0.820 17.328 bx 1 L2 0.149788 - 39 H10 4.597 2.361 11.225 by 1 L2 0.153035 - 40 H11 3.829 3.828 9.416 bz 1 L2 0.157824 - 41 H12 -0.178 3.624 10.966 cb 1 L2 0.157824 - 42 H13 0.591 2.161 12.768 ci 1 L2 0.153035 - 43 H14 -0.421 5.389 8.051 cj 1 L2 0.405867 - 44 H15 -0.648 4.295 9.384 ck 1 L2 0.405867 - 45 H16 -0.107 -0.026 13.633 cm 1 L2 0.195422 - 46 H17 -3.036 1.079 11.775 cn 1 L2 0.058143 - 47 H18 -1.492 0.241 11.655 ct 1 L2 0.058143 - 48 H19 -1.768 1.464 12.934 cw 1 L2 0.058143 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 23 1 - 38 21 22 2 - 39 21 41 1 - 40 22 42 1 - 41 23 24 2 - 42 23 25 1 - 43 25 43 1 - 44 25 44 1 - 45 26 27 2 - 46 26 45 1 - 47 27 28 1 - 48 28 29 1 - 49 29 46 1 - 50 29 47 1 - 51 29 48 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3259820/leaprc_header b/atm/syk/input/forcefield/CHEMBL3259820/leaprc_header deleted file mode 100644 index 107c911..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/leaprc_header +++ /dev/null @@ -1,51 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3259820/ligand.ac b/atm/syk/input/forcefield/CHEMBL3259820/ligand.ac deleted file mode 100644 index 5e65f9a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/ligand.ac +++ /dev/null @@ -1,101 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C21 N5 O3 -ATOM 1 C1 MOL 1 -4.256 -3.106 13.567 0.000000 c3 -ATOM 2 O1 MOL 1 -3.873 -2.356 14.709 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.109 14.814 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.868 15.681 0.000000 ca -ATOM 5 C4 MOL 1 -0.397 -2.608 15.820 0.000000 ca -ATOM 6 C5 MOL 1 0.221 -1.582 15.096 0.000000 ca -ATOM 7 N1 MOL 1 1.603 -1.357 15.332 0.000000 nu -ATOM 8 C6 MOL 1 2.530 -0.442 14.781 0.000000 cc -ATOM 9 N2 MOL 1 2.171 0.383 13.748 0.000000 nd -ATOM 10 C7 MOL 1 3.109 1.231 13.227 0.000000 cd -ATOM 11 C8 MOL 1 4.410 1.278 13.703 0.000000 cc -ATOM 12 N3 MOL 1 4.743 0.491 14.768 0.000000 na -ATOM 13 C9 MOL 1 5.895 0.387 15.484 0.000000 cc -ATOM 14 C10 MOL 1 5.595 -0.534 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.383 -1.051 16.366 0.000000 nd -ATOM 16 C11 MOL 1 3.836 -0.402 15.329 0.000000 cc -ATOM 17 C12 MOL 1 2.647 2.139 12.126 0.000000 ca -ATOM 18 C13 MOL 1 3.556 2.637 11.175 0.000000 ca -ATOM 19 C14 MOL 1 3.119 3.468 10.146 0.000000 ca -ATOM 20 C15 MOL 1 1.764 3.825 10.059 0.000000 ca -ATOM 21 C16 MOL 1 0.862 3.345 11.011 0.000000 ca -ATOM 22 C17 MOL 1 1.299 2.513 12.032 0.000000 ca -ATOM 23 C18 MOL 1 1.292 4.729 8.961 0.000000 c -ATOM 24 O2 MOL 1 2.088 5.346 8.250 0.000000 o -ATOM 25 N5 MOL 1 -0.032 4.814 8.782 0.000000 nt -ATOM 26 C19 MOL 1 -0.554 -0.814 14.198 0.000000 ca -ATOM 27 C20 MOL 1 -1.943 -1.083 14.062 0.000000 ca -ATOM 28 O3 MOL 1 -2.748 -0.343 13.209 0.000000 os -ATOM 29 C21 MOL 1 -2.216 0.655 12.358 0.000000 c3 -ATOM 30 H1 MOL 1 -5.337 -3.248 13.582 0.000000 h1 -ATOM 31 H2 MOL 1 -3.790 -4.093 13.560 0.000000 h1 -ATOM 32 H3 MOL 1 -4.004 -2.588 12.641 0.000000 h1 -ATOM 33 H4 MOL 1 -2.204 -3.658 16.263 0.000000 ha -ATOM 34 H5 MOL 1 0.191 -3.203 16.510 0.000000 ha -ATOM 35 H6 MOL 1 1.993 -1.942 16.055 0.000000 hn -ATOM 36 H7 MOL 1 5.171 1.945 13.323 0.000000 h4 -ATOM 37 H8 MOL 1 6.779 0.968 15.276 0.000000 h4 -ATOM 38 H9 MOL 1 6.240 -0.820 17.328 0.000000 h4 -ATOM 39 H10 MOL 1 4.597 2.361 11.225 0.000000 ha -ATOM 40 H11 MOL 1 3.829 3.828 9.416 0.000000 ha -ATOM 41 H12 MOL 1 -0.178 3.624 10.966 0.000000 ha -ATOM 42 H13 MOL 1 0.591 2.161 12.768 0.000000 ha -ATOM 43 H14 MOL 1 -0.421 5.389 8.051 0.000000 hn -ATOM 44 H15 MOL 1 -0.648 4.295 9.384 0.000000 hn -ATOM 45 H16 MOL 1 -0.107 -0.026 13.633 0.000000 ha -ATOM 46 H17 MOL 1 -3.036 1.079 11.775 0.000000 h1 -ATOM 47 H18 MOL 1 -1.492 0.241 11.655 0.000000 h1 -ATOM 48 H19 MOL 1 -1.768 1.464 12.934 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 33 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 34 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 26 8 C5 C19 -BOND 14 7 8 1 N1 C6 -BOND 15 7 35 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 36 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 37 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 38 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 39 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 40 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 23 1 C15 C18 -BOND 38 21 22 7 C16 C17 -BOND 39 21 41 1 C16 H12 -BOND 40 22 42 1 C17 H13 -BOND 41 23 24 2 C18 O2 -BOND 42 23 25 1 C18 N5 -BOND 43 25 43 1 N5 H14 -BOND 44 25 44 1 N5 H15 -BOND 45 26 27 7 C19 C20 -BOND 46 26 45 1 C19 H16 -BOND 47 27 28 1 C20 O3 -BOND 48 28 29 1 O3 C21 -BOND 49 29 46 1 C21 H17 -BOND 50 29 47 1 C21 H18 -BOND 51 29 48 1 C21 H19 diff --git a/atm/syk/input/forcefield/CHEMBL3259820/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3259820/ligand.stxff deleted file mode 100644 index 6d0e1d8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/ligand.stxff +++ /dev/null @@ -1,143 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3259820/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3259820/vacuum.frcmod deleted file mode 100644 index f47ad97..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/vacuum.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of WEXVCVLQLNOQME-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 378.600 1.398 -bc-bg 272.700 1.491 -bd-bf 378.600 1.398 -bd-cb 395.700 1.086 -bf-ci 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-cj 527.300 1.013 -bj-ck 527.300 1.013 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-ci 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bg 66.400 120.330 -bc-bb-bz 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-cb 48.700 119.880 -bc-bg-bh 86.200 122.600 -bc-bg-bj 85.400 115.250 -bd-bc-bg 66.400 120.330 -bd-bf-ci 48.700 119.880 -bf-bd-cb 48.700 119.880 -bg-bj-cj 48.700 117.550 -bg-bj-ck 48.700 117.550 -bh-bg-bj 113.800 123.050 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cj-bj-ck 39.000 117.950 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -ay-bd-bf-ci 1.100000 180.000 2.0 -bc-bh-bg-bj 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.88517 0.08510 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3259820/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3259820/vacuum.mol2 deleted file mode 100644 index cfc7719..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/vacuum.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.567 aa 1 LIG 0.065151 - 2 O1 -3.873 -2.356 14.709 ab 1 LIG -0.352179 - 3 C2 -2.526 -2.109 14.814 ad 1 LIG 0.191577 - 4 C3 -1.750 -2.868 15.681 ae 1 LIG -0.222465 - 5 C4 -0.397 -2.608 15.820 af 1 LIG -0.223652 - 6 C5 0.221 -1.582 15.096 ah 1 LIG 0.272073 - 7 N1 1.603 -1.357 15.332 ai 1 LIG -0.565872 - 8 C6 2.530 -0.442 14.781 aj 1 LIG 0.446667 - 9 N2 2.171 0.383 13.748 ak 1 LIG -0.555428 - 10 C7 3.109 1.231 13.227 an 1 LIG 0.210141 - 11 C8 4.410 1.278 13.703 ao 1 LIG -0.117229 - 12 N3 4.743 0.491 14.768 ap 1 LIG 0.064062 - 13 C9 5.895 0.387 15.484 aq 1 LIG -0.163482 - 14 C10 5.595 -0.534 16.518 av 1 LIG 0.031342 - 15 N4 4.383 -1.051 16.366 aw 1 LIG -0.514338 - 16 C11 3.836 -0.402 15.329 ax 1 LIG 0.173038 - 17 C12 2.647 2.139 12.126 ay 1 LIG 0.115790 - 18 C13 3.556 2.637 11.175 az 1 LIG -0.188567 - 19 C14 3.119 3.468 10.146 bb 1 LIG -0.183073 - 20 C15 1.764 3.825 10.059 bc 1 LIG 0.013704 - 21 C16 0.862 3.345 11.011 bd 1 LIG -0.183073 - 22 C17 1.299 2.513 12.032 bf 1 LIG -0.188567 - 23 C18 1.292 4.729 8.961 bg 1 LIG 0.750664 - 24 O2 2.088 5.346 8.250 bh 1 LIG -0.621208 - 25 N5 -0.032 4.814 8.782 bj 1 LIG -0.926153 - 26 C19 -0.554 -0.814 14.198 bk 1 LIG -0.299732 - 27 C20 -1.943 -1.083 14.062 bl 1 LIG 0.202354 - 28 O3 -2.748 -0.343 13.209 bm 1 LIG -0.346714 - 29 C21 -2.216 0.655 12.358 bn 1 LIG 0.060896 - 30 H1 -5.337 -3.248 13.582 bo 1 LIG 0.055278 - 31 H2 -3.790 -4.093 13.560 bp 1 LIG 0.055278 - 32 H3 -4.004 -2.588 12.641 bq 1 LIG 0.055278 - 33 H4 -2.204 -3.658 16.263 bs 1 LIG 0.155127 - 34 H5 0.191 -3.203 16.510 bt 1 LIG 0.144325 - 35 H6 1.993 -1.942 16.055 bu 1 LIG 0.364593 - 36 H7 5.171 1.945 13.323 bv 1 LIG 0.121549 - 37 H8 6.779 0.968 15.276 bw 1 LIG 0.149752 - 38 H9 6.240 -0.820 17.328 bx 1 LIG 0.149788 - 39 H10 4.597 2.361 11.225 by 1 LIG 0.153035 - 40 H11 3.829 3.828 9.416 bz 1 LIG 0.157824 - 41 H12 -0.178 3.624 10.966 cb 1 LIG 0.157824 - 42 H13 0.591 2.161 12.768 ci 1 LIG 0.153035 - 43 H14 -0.421 5.389 8.051 cj 1 LIG 0.405867 - 44 H15 -0.648 4.295 9.384 ck 1 LIG 0.405867 - 45 H16 -0.107 -0.026 13.633 cm 1 LIG 0.195422 - 46 H17 -3.036 1.079 11.775 cn 1 LIG 0.058143 - 47 H18 -1.492 0.241 11.655 ct 1 LIG 0.058143 - 48 H19 -1.768 1.464 12.934 cw 1 LIG 0.058143 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 23 1 - 38 21 22 2 - 39 21 41 1 - 40 22 42 1 - 41 23 24 2 - 42 23 25 1 - 43 25 43 1 - 44 25 44 1 - 45 26 27 2 - 46 26 45 1 - 47 27 28 1 - 48 28 29 1 - 49 29 46 1 - 50 29 47 1 - 51 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3259820/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3259820/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3259820/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3259820/vacuum_gaff.frcmod deleted file mode 100644 index f47ad97..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/vacuum_gaff.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of WEXVCVLQLNOQME-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 378.600 1.398 -bc-bg 272.700 1.491 -bd-bf 378.600 1.398 -bd-cb 395.700 1.086 -bf-ci 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-cj 527.300 1.013 -bj-ck 527.300 1.013 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-ci 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bg 66.400 120.330 -bc-bb-bz 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-cb 48.700 119.880 -bc-bg-bh 86.200 122.600 -bc-bg-bj 85.400 115.250 -bd-bc-bg 66.400 120.330 -bd-bf-ci 48.700 119.880 -bf-bd-cb 48.700 119.880 -bg-bj-cj 48.700 117.550 -bg-bj-ck 48.700 117.550 -bh-bg-bj 113.800 123.050 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cj-bj-ck 39.000 117.950 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bd-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -ay-bd-bf-ci 1.100000 180.000 2.0 -bc-bh-bg-bj 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.88517 0.08510 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3259820/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3259820/vacuum_stxat.mol2 deleted file mode 100644 index d53f4da..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/vacuum_stxat.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.567 c3 1 LIG 0.065151 - 2 O1 -3.873 -2.356 14.709 os 1 LIG -0.352179 - 3 C2 -2.526 -2.109 14.814 ca 1 LIG 0.191577 - 4 C3 -1.750 -2.868 15.681 ca 1 LIG -0.222465 - 5 C4 -0.397 -2.608 15.820 ca 1 LIG -0.223652 - 6 C5 0.221 -1.582 15.096 ca 1 LIG 0.272073 - 7 N1 1.603 -1.357 15.332 nu 1 LIG -0.565872 - 8 C6 2.530 -0.442 14.781 cc 1 LIG 0.446667 - 9 N2 2.171 0.383 13.748 nd 1 LIG -0.555428 - 10 C7 3.109 1.231 13.227 cd 1 LIG 0.210141 - 11 C8 4.410 1.278 13.703 cc 1 LIG -0.117229 - 12 N3 4.743 0.491 14.768 na 1 LIG 0.064062 - 13 C9 5.895 0.387 15.484 cc 1 LIG -0.163482 - 14 C10 5.595 -0.534 16.518 cd 1 LIG 0.031342 - 15 N4 4.383 -1.051 16.366 nd 1 LIG -0.514338 - 16 C11 3.836 -0.402 15.329 cc 1 LIG 0.173038 - 17 C12 2.647 2.139 12.126 ca 1 LIG 0.115790 - 18 C13 3.556 2.637 11.175 ca 1 LIG -0.188567 - 19 C14 3.119 3.468 10.146 ca 1 LIG -0.183073 - 20 C15 1.764 3.825 10.059 ca 1 LIG 0.013704 - 21 C16 0.862 3.345 11.011 ca 1 LIG -0.183073 - 22 C17 1.299 2.513 12.032 ca 1 LIG -0.188567 - 23 C18 1.292 4.729 8.961 c 1 LIG 0.750664 - 24 O2 2.088 5.346 8.250 o 1 LIG -0.621208 - 25 N5 -0.032 4.814 8.782 nt 1 LIG -0.926153 - 26 C19 -0.554 -0.814 14.198 ca 1 LIG -0.299732 - 27 C20 -1.943 -1.083 14.062 ca 1 LIG 0.202354 - 28 O3 -2.748 -0.343 13.209 os 1 LIG -0.346714 - 29 C21 -2.216 0.655 12.358 c3 1 LIG 0.060896 - 30 H1 -5.337 -3.248 13.582 h1 1 LIG 0.055278 - 31 H2 -3.790 -4.093 13.560 h1 1 LIG 0.055278 - 32 H3 -4.004 -2.588 12.641 h1 1 LIG 0.055278 - 33 H4 -2.204 -3.658 16.263 ha 1 LIG 0.155127 - 34 H5 0.191 -3.203 16.510 ha 1 LIG 0.144325 - 35 H6 1.993 -1.942 16.055 hn 1 LIG 0.364593 - 36 H7 5.171 1.945 13.323 h4 1 LIG 0.121549 - 37 H8 6.779 0.968 15.276 h4 1 LIG 0.149752 - 38 H9 6.240 -0.820 17.328 h4 1 LIG 0.149788 - 39 H10 4.597 2.361 11.225 ha 1 LIG 0.153035 - 40 H11 3.829 3.828 9.416 ha 1 LIG 0.157824 - 41 H12 -0.178 3.624 10.966 ha 1 LIG 0.157824 - 42 H13 0.591 2.161 12.768 ha 1 LIG 0.153035 - 43 H14 -0.421 5.389 8.051 hn 1 LIG 0.405867 - 44 H15 -0.648 4.295 9.384 hn 1 LIG 0.405867 - 45 H16 -0.107 -0.026 13.633 ha 1 LIG 0.195422 - 46 H17 -3.036 1.079 11.775 h1 1 LIG 0.058143 - 47 H18 -1.492 0.241 11.655 h1 1 LIG 0.058143 - 48 H19 -1.768 1.464 12.934 h1 1 LIG 0.058143 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 23 1 - 38 21 22 2 - 39 21 41 1 - 40 22 42 1 - 41 23 24 2 - 42 23 25 1 - 43 25 43 1 - 44 25 44 1 - 45 26 27 2 - 46 26 45 1 - 47 27 28 1 - 48 28 29 1 - 49 29 46 1 - 50 29 47 1 - 51 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3259820/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3259820/vacuum_sybyl.mol2 deleted file mode 100644 index 9bc1c92..0000000 --- a/atm/syk/input/forcefield/CHEMBL3259820/vacuum_sybyl.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.567 C.aa 1 LIG 0.065151 - 2 O1 -3.873 -2.356 14.709 O.ab 1 LIG -0.352179 - 3 C2 -2.526 -2.109 14.814 C.ad 1 LIG 0.191577 - 4 C3 -1.750 -2.868 15.681 C.ae 1 LIG -0.222465 - 5 C4 -0.397 -2.608 15.820 C.af 1 LIG -0.223652 - 6 C5 0.221 -1.582 15.096 C.ah 1 LIG 0.272073 - 7 N1 1.603 -1.357 15.332 N.ai 1 LIG -0.565872 - 8 C6 2.530 -0.442 14.781 C.aj 1 LIG 0.446667 - 9 N2 2.171 0.383 13.748 N.ak 1 LIG -0.555428 - 10 C7 3.109 1.231 13.227 C.an 1 LIG 0.210141 - 11 C8 4.410 1.278 13.703 C.ao 1 LIG -0.117229 - 12 N3 4.743 0.491 14.768 N.ap 1 LIG 0.064062 - 13 C9 5.895 0.387 15.484 C.aq 1 LIG -0.163482 - 14 C10 5.595 -0.534 16.518 C.av 1 LIG 0.031342 - 15 N4 4.383 -1.051 16.366 N.aw 1 LIG -0.514338 - 16 C11 3.836 -0.402 15.329 C.ax 1 LIG 0.173038 - 17 C12 2.647 2.139 12.126 C.ay 1 LIG 0.115790 - 18 C13 3.556 2.637 11.175 C.az 1 LIG -0.188567 - 19 C14 3.119 3.468 10.146 C.bb 1 LIG -0.183073 - 20 C15 1.764 3.825 10.059 C.bc 1 LIG 0.013704 - 21 C16 0.862 3.345 11.011 C.bd 1 LIG -0.183073 - 22 C17 1.299 2.513 12.032 C.bf 1 LIG -0.188567 - 23 C18 1.292 4.729 8.961 C.bg 1 LIG 0.750664 - 24 O2 2.088 5.346 8.250 O.bh 1 LIG -0.621208 - 25 N5 -0.032 4.814 8.782 N.bj 1 LIG -0.926153 - 26 C19 -0.554 -0.814 14.198 C.bk 1 LIG -0.299732 - 27 C20 -1.943 -1.083 14.062 C.bl 1 LIG 0.202354 - 28 O3 -2.748 -0.343 13.209 O.bm 1 LIG -0.346714 - 29 C21 -2.216 0.655 12.358 C.bn 1 LIG 0.060896 - 30 H1 -5.337 -3.248 13.582 H.bo 1 LIG 0.055278 - 31 H2 -3.790 -4.093 13.560 H.bp 1 LIG 0.055278 - 32 H3 -4.004 -2.588 12.641 H.bq 1 LIG 0.055278 - 33 H4 -2.204 -3.658 16.263 H.bs 1 LIG 0.155127 - 34 H5 0.191 -3.203 16.510 H.bt 1 LIG 0.144325 - 35 H6 1.993 -1.942 16.055 H.bu 1 LIG 0.364593 - 36 H7 5.171 1.945 13.323 H.bv 1 LIG 0.121549 - 37 H8 6.779 0.968 15.276 H.bw 1 LIG 0.149752 - 38 H9 6.240 -0.820 17.328 H.bx 1 LIG 0.149788 - 39 H10 4.597 2.361 11.225 H.by 1 LIG 0.153035 - 40 H11 3.829 3.828 9.416 H.bz 1 LIG 0.157824 - 41 H12 -0.178 3.624 10.966 H.cb 1 LIG 0.157824 - 42 H13 0.591 2.161 12.768 H.ci 1 LIG 0.153035 - 43 H14 -0.421 5.389 8.051 H.cj 1 LIG 0.405867 - 44 H15 -0.648 4.295 9.384 H.ck 1 LIG 0.405867 - 45 H16 -0.107 -0.026 13.633 H.cm 1 LIG 0.195422 - 46 H17 -3.036 1.079 11.775 H.cn 1 LIG 0.058143 - 47 H18 -1.492 0.241 11.655 H.ct 1 LIG 0.058143 - 48 H19 -1.768 1.464 12.934 H.cw 1 LIG 0.058143 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 23 1 - 38 21 22 2 - 39 21 41 1 - 40 22 42 1 - 41 23 24 2 - 42 23 25 1 - 43 25 43 1 - 44 25 44 1 - 45 26 27 2 - 46 26 45 1 - 47 27 28 1 - 48 28 29 1 - 49 29 46 1 - 50 29 47 1 - 51 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264994/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3264994/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3264994/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3264994/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3264994/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3264994/L2.frcmod deleted file mode 100644 index 99d9981..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/L2.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of RDRDZGMJQOJPCL-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 14.007 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 15.999 -bu 15.999 -bv 12.011 -bw 12.011 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 - -BOND -aa-ab 232.500 1.538 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 232.500 1.538 -ab-ae 232.500 1.538 -ab-af 250.300 1.516 -ad-ci 375.900 1.097 -ad-cj 375.900 1.097 -ad-ck 375.900 1.097 -ae-cm 375.900 1.097 -ae-cn 375.900 1.097 -ae-ct 375.900 1.097 -af-ah 378.600 1.398 -af-bx 378.600 1.398 -ah-ai 378.600 1.398 -ah-cw 395.700 1.086 -ai-aj 378.600 1.398 -ai-da 395.700 1.086 -aj-ak 347.100 1.386 -aj-bw 378.600 1.398 -ak-an 363.500 1.373 -ak-db 529.500 1.012 -an-ao 450.700 1.317 -an-az 340.200 1.428 -ao-ap 369.100 1.369 -ap-aq 416.100 1.373 -ap-bb 308.200 1.456 -aq-av 354.500 1.380 -aq-dc 403.900 1.082 -av-aw 354.500 1.380 -av-az 354.500 1.380 -aw-ax 416.100 1.373 -aw-dd 403.900 1.082 -ax-ay 369.100 1.369 -ax-de 403.900 1.082 -ay-az 450.700 1.317 -bb-bc 378.600 1.398 -bb-bv 378.600 1.398 -bc-bd 378.600 1.398 -bc-df 395.700 1.086 -bd-bf 378.600 1.398 -bd-dg 395.700 1.086 -bf-bg 378.600 1.398 -bf-dh 395.700 1.086 -bg-bh 315.200 1.412 -bg-bv 378.600 1.398 -bh-bj 356.200 1.379 -bh-di 527.300 1.013 -bj-bk 652.600 1.218 -bj-bl 272.700 1.491 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-dj 395.700 1.086 -bn-bo 378.600 1.398 -bn-dk 395.700 1.086 -bo-bp 378.600 1.398 -bo-bs 272.700 1.491 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-dm 395.700 1.086 -bs-bt 652.600 1.218 -bs-bu 652.600 1.218 -bv-dn 395.700 1.086 -bw-bx 378.600 1.398 -bw-do 395.700 1.086 -bx-dp 395.700 1.086 - -ANGLE -aa-ab-ad 64.900 111.510 -aa-ab-ae 64.900 111.510 -aa-ab-af 65.200 112.070 -ab-aa-by 46.800 109.800 -ab-aa-bz 46.800 109.800 -ab-aa-cb 46.800 109.800 -ab-ad-ci 46.800 109.800 -ab-ad-cj 46.800 109.800 -ab-ad-ck 46.800 109.800 -ab-ae-cm 46.800 109.800 -ab-ae-cn 46.800 109.800 -ab-ae-ct 46.800 109.800 -ab-af-ah 65.600 120.770 -ab-af-bx 65.600 120.770 -ad-ab-ae 64.900 111.510 -ad-ab-af 65.200 112.070 -ae-ab-af 65.200 112.070 -af-ah-ai 68.800 120.020 -af-ah-cw 48.700 119.880 -af-bx-bw 68.800 120.020 -af-bx-dp 48.700 119.880 -ah-af-bx 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-da 48.700 119.880 -ai-ah-cw 48.700 119.880 -ai-aj-ak 86.200 120.950 -ai-aj-bw 68.800 120.020 -aj-ai-da 48.700 119.880 -aj-ak-an 64.900 129.800 -aj-ak-db 48.800 116.070 -aj-bw-bx 68.800 120.020 -aj-bw-do 48.700 119.880 -ak-aj-bw 86.200 120.950 -ak-an-ao 111.700 120.650 -ak-an-az 86.000 119.720 -an-ak-db 49.300 115.630 -an-ao-ap 73.900 105.490 -an-az-av 86.500 117.770 -an-az-ay 90.300 112.560 -ao-an-az 90.300 112.560 -ao-ap-aq 91.100 111.650 -ao-ap-bb 84.900 120.590 -ap-aq-av 92.700 106.990 -ap-aq-dc 47.800 128.480 -ap-bb-bc 67.100 120.790 -ap-bb-bv 67.100 120.790 -aq-ap-bb 69.800 113.510 -aq-av-aw 70.500 109.900 -aq-av-az 70.500 109.900 -av-aq-dc 61.500 120.530 -av-aw-ax 92.700 106.990 -av-aw-dd 61.500 120.530 -av-az-ay 115.500 112.220 -aw-av-az 70.500 109.900 -aw-ax-ay 91.100 111.650 -aw-ax-de 47.800 128.480 -ax-aw-dd 47.800 128.480 -ax-ay-az 73.900 105.490 -ay-ax-de 61.700 121.140 -bb-bc-bd 68.800 120.020 -bb-bc-df 48.700 119.880 -bb-bv-bg 68.800 120.020 -bb-bv-dn 48.700 119.880 -bc-bb-bv 68.800 120.020 -bc-bd-bf 68.800 120.020 -bc-bd-dg 48.700 119.880 -bd-bc-df 48.700 119.880 -bd-bf-bg 68.800 120.020 -bd-bf-dh 48.700 119.880 -bf-bd-dg 48.700 119.880 -bf-bg-bh 85.600 120.190 -bf-bg-bv 68.800 120.020 -bg-bf-dh 48.700 119.880 -bg-bh-bj 65.700 123.710 -bg-bh-di 48.000 116.000 -bg-bv-dn 48.700 119.880 -bh-bg-bv 85.600 120.190 -bh-bj-bk 113.800 123.050 -bh-bj-bl 85.400 115.250 -bj-bh-di 48.700 117.550 -bj-bl-bm 66.400 120.330 -bj-bl-bq 66.400 120.330 -bk-bj-bl 86.200 122.600 -bl-bm-bn 68.800 120.020 -bl-bm-dj 48.700 119.880 -bl-bq-bp 68.800 120.020 -bl-bq-dm 48.700 119.880 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dk 48.700 119.880 -bn-bm-dj 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-bs 66.400 120.330 -bo-bn-dk 48.700 119.880 -bo-bp-bq 68.800 120.020 -bo-bp-dl 48.700 119.880 -bo-bs-bt 86.200 122.600 -bo-bs-bu 86.200 122.600 -bp-bo-bs 66.400 120.330 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bt-bs-bu 118.800 130.250 -bw-bx-dp 48.700 119.880 -bx-bw-do 48.700 119.880 -by-aa-bz 39.000 107.580 -by-aa-cb 39.000 107.580 -bz-aa-cb 39.000 107.580 -ci-ad-cj 39.000 107.580 -ci-ad-ck 39.000 107.580 -cj-ad-ck 39.000 107.580 -cm-ae-cn 39.000 107.580 -cm-ae-ct 39.000 107.580 -cn-ae-ct 39.000 107.580 - -DIHE -aa-ab-ad-ci 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ct 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-ah 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bx 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ct 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-af-ah 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-af-bx 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bz 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-cb 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-ci 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-af-ah 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-af-bx 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ad-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ad-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ae-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ae-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ae-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bx-bw-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bx-bw-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-db 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bw-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-az 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bw-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bw-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-az-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-az-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 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a/atm/syk/input/forcefield/CHEMBL3264994/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3264994/L2.mol2 deleted file mode 100644 index f69e347..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/L2.mol2 +++ /dev/null @@ -1,141 +0,0 @@ -@MOLECULE -L2 -64 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.153 -3.427 13.537 aa 1 L2 -0.353417 - 2 C2 -3.992 -2.391 14.663 ab 1 L2 0.596034 - 3 C3 -4.688 -1.065 14.310 ad 1 L2 -0.353417 - 4 C4 -4.487 -2.944 16.010 ae 1 L2 -0.353417 - 5 C5 -2.526 -2.106 14.805 af 1 L2 -0.041167 - 6 C6 -1.939 -1.076 14.058 ah 1 L2 -0.195437 - 7 C7 -0.566 -0.826 14.211 ai 1 L2 -0.214913 - 8 C8 0.222 -1.583 15.089 aj 1 L2 0.275444 - 9 N1 1.593 -1.349 15.306 ak 1 L2 -0.570465 - 10 C9 2.545 -0.469 14.754 an 1 L2 0.441607 - 11 N2 2.218 0.355 13.719 ao 1 L2 -0.554347 - 12 C10 3.123 1.241 13.218 ap 1 L2 0.220153 - 13 C11 4.421 1.304 13.717 aq 1 L2 -0.129114 - 14 N3 4.748 0.492 14.765 av 1 L2 0.067237 - 15 C12 5.890 0.384 15.504 aw 1 L2 -0.166197 - 16 C13 5.572 -0.509 16.518 ax 1 L2 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15.680 bx 1 L2 -0.195437 - 39 H1 -5.201 -3.683 13.377 by 1 L2 0.067803 - 40 H2 -3.619 -4.349 13.768 bz 1 L2 0.067803 - 41 H3 -3.757 -3.050 12.593 cb 1 L2 0.067803 - 42 H4 -4.300 -0.650 13.379 ci 1 L2 0.067803 - 43 H5 -4.531 -0.317 15.088 cj 1 L2 0.067803 - 44 H6 -5.764 -1.198 14.191 ck 1 L2 0.067803 - 45 H7 -5.553 -3.175 15.980 cm 1 L2 0.067803 - 46 H8 -4.327 -2.226 16.815 cn 1 L2 0.067803 - 47 H9 -3.958 -3.858 16.281 ct 1 L2 0.067803 - 48 H10 -2.530 -0.481 13.378 cw 1 L2 0.139672 - 49 H11 -0.153 -0.020 13.630 da 1 L2 0.154768 - 50 H12 2.024 -1.888 16.046 db 1 L2 0.354562 - 51 H13 5.170 2.003 13.372 dc 1 L2 0.116238 - 52 H14 6.766 0.974 15.290 dd 1 L2 0.142244 - 53 H15 6.209 -0.833 17.330 de 1 L2 0.137306 - 54 H16 4.593 2.331 11.200 df 1 L2 0.149722 - 55 H17 3.834 3.794 9.384 dg 1 L2 0.140839 - 56 H18 1.456 4.435 9.216 dh 1 L2 0.190182 - 57 H19 -0.883 3.526 9.976 di 1 L2 0.299119 - 58 H20 -3.258 5.385 13.343 dj 1 L2 0.128231 - 59 H21 -5.529 5.997 12.583 dk 1 L2 0.160528 - 60 H22 -4.562 4.674 8.628 dl 1 L2 0.160528 - 61 H23 -2.291 4.062 9.387 dm 1 L2 0.128231 - 62 H24 0.605 2.212 12.781 dn 1 L2 0.128577 - 63 H25 0.193 -3.212 16.500 do 1 L2 0.154768 - 64 H26 -2.206 -3.661 16.254 dp 1 L2 0.139672 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 2 4 1 - 7 2 5 1 - 8 3 42 1 - 9 3 43 1 - 10 3 44 1 - 11 4 45 1 - 12 4 46 1 - 13 4 47 1 - 14 5 6 2 - 15 5 38 1 - 16 6 7 1 - 17 6 48 1 - 18 7 8 2 - 19 7 49 1 - 20 8 9 1 - 21 8 37 1 - 22 9 10 1 - 23 9 50 1 - 24 10 11 2 - 25 10 18 1 - 26 11 12 1 - 27 12 13 2 - 28 12 19 1 - 29 13 14 1 - 30 13 51 1 - 31 14 15 1 - 32 14 18 1 - 33 15 16 2 - 34 15 52 1 - 35 16 17 1 - 36 16 53 1 - 37 17 18 2 - 38 19 20 2 - 39 19 36 1 - 40 20 21 1 - 41 20 54 1 - 42 21 22 2 - 43 21 55 1 - 44 22 23 1 - 45 22 56 1 - 46 23 24 1 - 47 23 36 2 - 48 24 25 1 - 49 24 57 1 - 50 25 26 2 - 51 25 27 1 - 52 27 28 2 - 53 27 32 1 - 54 28 29 1 - 55 28 58 1 - 56 29 30 2 - 57 29 59 1 - 58 30 31 1 - 59 30 33 1 - 60 31 32 2 - 61 31 60 1 - 62 32 61 1 - 63 33 34 2 - 64 33 35 1 - 65 36 62 1 - 66 37 38 2 - 67 37 63 1 - 68 38 64 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264994/leaprc_header b/atm/syk/input/forcefield/CHEMBL3264994/leaprc_header deleted file mode 100644 index e4a0e6b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/leaprc_header +++ /dev/null @@ -1,67 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp2" } - { "ao" "N" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "N" "sp3" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "N" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "N" "sp3" } - { "bj" "C" "sp2" } - { "bk" "O" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp2" } - { "bt" "O" "sp2" } - { "bu" "O" "sp2" } - { "bv" "C" "sp2" } - { "bw" "C" "sp2" } - { "bx" "C" "sp2" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } - { "dp" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3264994/ligand.ac b/atm/syk/input/forcefield/CHEMBL3264994/ligand.ac deleted file mode 100644 index d8982af..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/ligand.ac +++ /dev/null @@ -1,134 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H26 C30 N5 O3 -ATOM 1 C1 MOL 1 -4.153 -3.427 13.537 0.000000 c3 -ATOM 2 C2 MOL 1 -3.992 -2.391 14.663 0.000000 c3 -ATOM 3 C3 MOL 1 -4.688 -1.065 14.310 0.000000 c3 -ATOM 4 C4 MOL 1 -4.487 -2.944 16.010 0.000000 c3 -ATOM 5 C5 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 6 C6 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 7 C7 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 8 C8 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 9 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 10 C9 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 11 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 12 C10 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 13 C11 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 14 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 15 C12 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 16 C13 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 17 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 18 C14 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 19 C15 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 20 C16 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 21 C17 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 22 C18 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 23 C19 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 24 N5 MOL 1 -0.540 3.754 10.898 0.000000 ns -ATOM 25 C20 MOL 1 -1.255 4.314 11.874 0.000000 c -ATOM 26 O1 MOL 1 -0.814 4.493 13.005 0.000000 o -ATOM 27 C21 MOL 1 -2.633 4.685 11.412 0.000000 ca -ATOM 28 C22 MOL 1 -3.544 5.229 12.311 0.000000 ca -ATOM 29 C23 MOL 1 -4.821 5.574 11.883 0.000000 ca -ATOM 30 C24 MOL 1 -5.187 5.373 10.558 0.000000 ca -ATOM 31 C25 MOL 1 -4.277 4.829 9.660 0.000000 ca -ATOM 32 C26 MOL 1 -3.000 4.485 10.087 0.000000 ca -ATOM 33 C27 MOL 1 -6.566 5.745 10.097 0.000000 c -ATOM 34 O2 MOL 1 -6.914 5.575 8.919 0.000000 o -ATOM 35 O3 MOL 1 -7.345 6.227 10.932 0.000000 o -ATOM 36 C28 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 37 C29 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 38 C30 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 39 H1 MOL 1 -5.201 -3.683 13.377 0.000000 hc -ATOM 40 H2 MOL 1 -3.619 -4.349 13.768 0.000000 hc -ATOM 41 H3 MOL 1 -3.757 -3.050 12.593 0.000000 hc -ATOM 42 H4 MOL 1 -4.300 -0.650 13.379 0.000000 hc -ATOM 43 H5 MOL 1 -4.531 -0.317 15.088 0.000000 hc -ATOM 44 H6 MOL 1 -5.764 -1.198 14.191 0.000000 hc -ATOM 45 H7 MOL 1 -5.553 -3.175 15.980 0.000000 hc -ATOM 46 H8 MOL 1 -4.327 -2.226 16.815 0.000000 hc -ATOM 47 H9 MOL 1 -3.958 -3.858 16.281 0.000000 hc -ATOM 48 H10 MOL 1 -2.530 -0.481 13.378 0.000000 ha -ATOM 49 H11 MOL 1 -0.153 -0.020 13.630 0.000000 ha -ATOM 50 H12 MOL 1 2.024 -1.888 16.046 0.000000 hn -ATOM 51 H13 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 52 H14 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 53 H15 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 54 H16 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 55 H17 MOL 1 3.834 3.794 9.384 0.000000 ha -ATOM 56 H18 MOL 1 1.456 4.435 9.216 0.000000 ha -ATOM 57 H19 MOL 1 -0.883 3.526 9.976 0.000000 hn -ATOM 58 H20 MOL 1 -3.258 5.385 13.343 0.000000 ha -ATOM 59 H21 MOL 1 -5.529 5.997 12.583 0.000000 ha -ATOM 60 H22 MOL 1 -4.562 4.674 8.628 0.000000 ha -ATOM 61 H23 MOL 1 -2.291 4.062 9.387 0.000000 ha -ATOM 62 H24 MOL 1 0.605 2.212 12.781 0.000000 ha -ATOM 63 H25 MOL 1 0.193 -3.212 16.500 0.000000 ha -ATOM 64 H26 MOL 1 -2.206 -3.661 16.254 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 39 1 C1 H1 -BOND 3 1 40 1 C1 H2 -BOND 4 1 41 1 C1 H3 -BOND 5 2 3 1 C2 C3 -BOND 6 2 4 1 C2 C4 -BOND 7 2 5 1 C2 C5 -BOND 8 3 42 1 C3 H4 -BOND 9 3 43 1 C3 H5 -BOND 10 3 44 1 C3 H6 -BOND 11 4 45 1 C4 H7 -BOND 12 4 46 1 C4 H8 -BOND 13 4 47 1 C4 H9 -BOND 14 5 6 7 C5 C6 -BOND 15 5 38 8 C5 C30 -BOND 16 6 7 8 C6 C7 -BOND 17 6 48 1 C6 H10 -BOND 18 7 8 7 C7 C8 -BOND 19 7 49 1 C7 H11 -BOND 20 8 9 1 C8 N1 -BOND 21 8 37 8 C8 C29 -BOND 22 9 10 1 N1 C9 -BOND 23 9 50 1 N1 H12 -BOND 24 10 11 8 C9 N2 -BOND 25 10 18 7 C9 C14 -BOND 26 11 12 7 N2 C10 -BOND 27 12 13 8 C10 C11 -BOND 28 12 19 1 C10 C15 -BOND 29 13 14 7 C11 N3 -BOND 30 13 51 1 C11 H13 -BOND 31 14 15 1 N3 C12 -BOND 32 14 18 7 N3 C14 -BOND 33 15 16 2 C12 C13 -BOND 34 15 52 1 C12 H14 -BOND 35 16 17 1 C13 N4 -BOND 36 16 53 1 C13 H15 -BOND 37 17 18 2 N4 C14 -BOND 38 19 20 7 C15 C16 -BOND 39 19 36 8 C15 C28 -BOND 40 20 21 8 C16 C17 -BOND 41 20 54 1 C16 H16 -BOND 42 21 22 7 C17 C18 -BOND 43 21 55 1 C17 H17 -BOND 44 22 23 8 C18 C19 -BOND 45 22 56 1 C18 H18 -BOND 46 23 24 1 C19 N5 -BOND 47 23 36 7 C19 C28 -BOND 48 24 25 1 N5 C20 -BOND 49 24 57 1 N5 H19 -BOND 50 25 26 2 C20 O1 -BOND 51 25 27 1 C20 C21 -BOND 52 27 28 7 C21 C22 -BOND 53 27 32 8 C21 C26 -BOND 54 28 29 8 C22 C23 -BOND 55 28 58 1 C22 H20 -BOND 56 29 30 7 C23 C24 -BOND 57 29 59 1 C23 H21 -BOND 58 30 31 8 C24 C25 -BOND 59 30 33 1 C24 C27 -BOND 60 31 32 7 C25 C26 -BOND 61 31 60 1 C25 H22 -BOND 62 32 61 1 C26 H23 -BOND 63 33 34 9 C27 O2 -BOND 64 33 35 9 C27 O3 -BOND 65 36 62 1 C28 H24 -BOND 66 37 38 7 C29 C30 -BOND 67 37 63 1 C29 H25 -BOND 68 38 64 1 C30 H26 diff --git a/atm/syk/input/forcefield/CHEMBL3264994/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3264994/ligand.stxff deleted file mode 100644 index 2683e8e..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/ligand.stxff +++ /dev/null @@ -1,155 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan - -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 ca harmonic 112.070 65.200 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm o c o harmonic 130.250 118.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan - -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 ca ca amber 0.0000 0.2450 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan - -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca o c o amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3264994/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3264994/vacuum.frcmod deleted file mode 100644 index 99d9981..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/vacuum.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of RDRDZGMJQOJPCL-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 14.007 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 15.999 -bu 15.999 -bv 12.011 -bw 12.011 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 - -BOND -aa-ab 232.500 1.538 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 232.500 1.538 -ab-ae 232.500 1.538 -ab-af 250.300 1.516 -ad-ci 375.900 1.097 -ad-cj 375.900 1.097 -ad-ck 375.900 1.097 -ae-cm 375.900 1.097 -ae-cn 375.900 1.097 -ae-ct 375.900 1.097 -af-ah 378.600 1.398 -af-bx 378.600 1.398 -ah-ai 378.600 1.398 -ah-cw 395.700 1.086 -ai-aj 378.600 1.398 -ai-da 395.700 1.086 -aj-ak 347.100 1.386 -aj-bw 378.600 1.398 -ak-an 363.500 1.373 -ak-db 529.500 1.012 -an-ao 450.700 1.317 -an-az 340.200 1.428 -ao-ap 369.100 1.369 -ap-aq 416.100 1.373 -ap-bb 308.200 1.456 -aq-av 354.500 1.380 -aq-dc 403.900 1.082 -av-aw 354.500 1.380 -av-az 354.500 1.380 -aw-ax 416.100 1.373 -aw-dd 403.900 1.082 -ax-ay 369.100 1.369 -ax-de 403.900 1.082 -ay-az 450.700 1.317 -bb-bc 378.600 1.398 -bb-bv 378.600 1.398 -bc-bd 378.600 1.398 -bc-df 395.700 1.086 -bd-bf 378.600 1.398 -bd-dg 395.700 1.086 -bf-bg 378.600 1.398 -bf-dh 395.700 1.086 -bg-bh 315.200 1.412 -bg-bv 378.600 1.398 -bh-bj 356.200 1.379 -bh-di 527.300 1.013 -bj-bk 652.600 1.218 -bj-bl 272.700 1.491 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-dj 395.700 1.086 -bn-bo 378.600 1.398 -bn-dk 395.700 1.086 -bo-bp 378.600 1.398 -bo-bs 272.700 1.491 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-dm 395.700 1.086 -bs-bt 652.600 1.218 -bs-bu 652.600 1.218 -bv-dn 395.700 1.086 -bw-bx 378.600 1.398 -bw-do 395.700 1.086 -bx-dp 395.700 1.086 - -ANGLE -aa-ab-ad 64.900 111.510 -aa-ab-ae 64.900 111.510 -aa-ab-af 65.200 112.070 -ab-aa-by 46.800 109.800 -ab-aa-bz 46.800 109.800 -ab-aa-cb 46.800 109.800 -ab-ad-ci 46.800 109.800 -ab-ad-cj 46.800 109.800 -ab-ad-ck 46.800 109.800 -ab-ae-cm 46.800 109.800 -ab-ae-cn 46.800 109.800 -ab-ae-ct 46.800 109.800 -ab-af-ah 65.600 120.770 -ab-af-bx 65.600 120.770 -ad-ab-ae 64.900 111.510 -ad-ab-af 65.200 112.070 -ae-ab-af 65.200 112.070 -af-ah-ai 68.800 120.020 -af-ah-cw 48.700 119.880 -af-bx-bw 68.800 120.020 -af-bx-dp 48.700 119.880 -ah-af-bx 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-da 48.700 119.880 -ai-ah-cw 48.700 119.880 -ai-aj-ak 86.200 120.950 -ai-aj-bw 68.800 120.020 -aj-ai-da 48.700 119.880 -aj-ak-an 64.900 129.800 -aj-ak-db 48.800 116.070 -aj-bw-bx 68.800 120.020 -aj-bw-do 48.700 119.880 -ak-aj-bw 86.200 120.950 -ak-an-ao 111.700 120.650 -ak-an-az 86.000 119.720 -an-ak-db 49.300 115.630 -an-ao-ap 73.900 105.490 -an-az-av 86.500 117.770 -an-az-ay 90.300 112.560 -ao-an-az 90.300 112.560 -ao-ap-aq 91.100 111.650 -ao-ap-bb 84.900 120.590 -ap-aq-av 92.700 106.990 -ap-aq-dc 47.800 128.480 -ap-bb-bc 67.100 120.790 -ap-bb-bv 67.100 120.790 -aq-ap-bb 69.800 113.510 -aq-av-aw 70.500 109.900 -aq-av-az 70.500 109.900 -av-aq-dc 61.500 120.530 -av-aw-ax 92.700 106.990 -av-aw-dd 61.500 120.530 -av-az-ay 115.500 112.220 -aw-av-az 70.500 109.900 -aw-ax-ay 91.100 111.650 -aw-ax-de 47.800 128.480 -ax-aw-dd 47.800 128.480 -ax-ay-az 73.900 105.490 -ay-ax-de 61.700 121.140 -bb-bc-bd 68.800 120.020 -bb-bc-df 48.700 119.880 -bb-bv-bg 68.800 120.020 -bb-bv-dn 48.700 119.880 -bc-bb-bv 68.800 120.020 -bc-bd-bf 68.800 120.020 -bc-bd-dg 48.700 119.880 -bd-bc-df 48.700 119.880 -bd-bf-bg 68.800 120.020 -bd-bf-dh 48.700 119.880 -bf-bd-dg 48.700 119.880 -bf-bg-bh 85.600 120.190 -bf-bg-bv 68.800 120.020 -bg-bf-dh 48.700 119.880 -bg-bh-bj 65.700 123.710 -bg-bh-di 48.000 116.000 -bg-bv-dn 48.700 119.880 -bh-bg-bv 85.600 120.190 -bh-bj-bk 113.800 123.050 -bh-bj-bl 85.400 115.250 -bj-bh-di 48.700 117.550 -bj-bl-bm 66.400 120.330 -bj-bl-bq 66.400 120.330 -bk-bj-bl 86.200 122.600 -bl-bm-bn 68.800 120.020 -bl-bm-dj 48.700 119.880 -bl-bq-bp 68.800 120.020 -bl-bq-dm 48.700 119.880 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dk 48.700 119.880 -bn-bm-dj 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-bs 66.400 120.330 -bo-bn-dk 48.700 119.880 -bo-bp-bq 68.800 120.020 -bo-bp-dl 48.700 119.880 -bo-bs-bt 86.200 122.600 -bo-bs-bu 86.200 122.600 -bp-bo-bs 66.400 120.330 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bt-bs-bu 118.800 130.250 -bw-bx-dp 48.700 119.880 -bx-bw-do 48.700 119.880 -by-aa-bz 39.000 107.580 -by-aa-cb 39.000 107.580 -bz-aa-cb 39.000 107.580 -ci-ad-cj 39.000 107.580 -ci-ad-ck 39.000 107.580 -cj-ad-ck 39.000 107.580 -cm-ae-cn 39.000 107.580 -cm-ae-ct 39.000 107.580 -cn-ae-ct 39.000 107.580 - -DIHE -aa-ab-ad-ci 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ct 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-ah 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bx 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ct 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-af-ah 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-af-bx 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bz 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-cb 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-ci 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-af-ah 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-af-bx 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ad-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ad-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ae-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ae-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ae-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bx-bw-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bx-bw-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-db 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bw-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-az 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bw-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bw-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-az-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-az-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-az-av-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-az-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-az-ay-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-db 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-az-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-az-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bb-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bb-bc-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bb-bv-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bb-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bb-bv 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-dd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-az-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-ay-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-an-ak-db 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-av-aq-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-av-aw-dd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-de 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ap-aq-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bv-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bv-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bv-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-di 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-bm 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-bq 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bv 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-di 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-di 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-bm 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-bq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-di 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bu 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bu 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bo-bn-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bb-bc-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bg-bf-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bg-bh-di 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aj-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aj-ak-db 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-af-ah-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-ah-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-aw-ax-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bc-bd-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bd-bf-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bm-bn-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -do-bw-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ah-af-bx 1.100000 180.000 2.0 -af-ai-ah-cw 1.100000 180.000 2.0 -ah-aj-ai-da 1.100000 180.000 2.0 -ai-ak-aj-bw 1.100000 180.000 2.0 -ak-ao-an-az 1.100000 180.000 2.0 -ao-aq-ap-bb 1.100000 180.000 2.0 -ap-av-aq-dc 1.100000 180.000 2.0 -aq-aw-av-az 1.100000 180.000 2.0 -av-ax-aw-dd 1.100000 180.000 2.0 -aw-ay-ax-de 1.100000 180.000 2.0 -an-av-az-ay 1.100000 180.000 2.0 -ap-bc-bb-bv 1.100000 180.000 2.0 -bb-bd-bc-df 1.100000 180.000 2.0 -bc-bf-bd-dg 1.100000 180.000 2.0 -bd-bg-bf-dh 1.100000 180.000 2.0 -bf-bh-bg-bv 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bj-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-dj 1.100000 180.000 2.0 -bm-bo-bn-dk 1.100000 180.000 2.0 -bn-bp-bo-bs 1.100000 180.000 2.0 -bo-bq-bp-dl 1.100000 180.000 2.0 -bl-bp-bq-dm 1.100000 180.000 2.0 -bo-bt-bs-bu 1.100000 180.000 2.0 -bb-bg-bv-dn 1.100000 180.000 2.0 -aj-bx-bw-do 1.100000 180.000 2.0 -af-bw-bx-dp 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.84027 0.15450 -an 1.86059 0.09880 -ao 1.89931 0.09410 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.79919 0.20420 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.89931 0.09410 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.83522 0.11740 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.71069 0.14630 -bu 1.71069 0.14630 -bv 1.86059 0.09880 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.45931 0.02080 -bz 1.45931 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 0.62100 0.01000 -dc 1.42350 0.01610 -dd 1.42350 0.01610 -de 1.42350 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 1.47351 0.01610 -dp 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3264994/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3264994/vacuum.mol2 deleted file mode 100644 index ba70580..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/vacuum.mol2 +++ /dev/null @@ -1,141 +0,0 @@ -@MOLECULE -LIG -64 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.153 -3.427 13.537 aa 1 LIG -0.353417 - 2 C2 -3.992 -2.391 14.663 ab 1 LIG 0.596034 - 3 C3 -4.688 -1.065 14.310 ad 1 LIG -0.353417 - 4 C4 -4.487 -2.944 16.010 ae 1 LIG -0.353417 - 5 C5 -2.526 -2.106 14.805 af 1 LIG -0.041167 - 6 C6 -1.939 -1.076 14.058 ah 1 LIG -0.195437 - 7 C7 -0.566 -0.826 14.211 ai 1 LIG -0.214913 - 8 C8 0.222 -1.583 15.089 aj 1 LIG 0.275444 - 9 N1 1.593 -1.349 15.306 ak 1 LIG -0.570465 - 10 C9 2.545 -0.469 14.754 an 1 LIG 0.441607 - 11 N2 2.218 0.355 13.719 ao 1 LIG -0.554347 - 12 C10 3.123 1.241 13.218 ap 1 LIG 0.220153 - 13 C11 4.421 1.304 13.717 aq 1 LIG -0.129114 - 14 N3 4.748 0.492 14.765 av 1 LIG 0.067237 - 15 C12 5.890 0.384 15.504 aw 1 LIG -0.166197 - 16 C13 5.572 -0.509 16.518 ax 1 LIG 0.027674 - 17 N4 4.382 -1.054 16.392 ay 1 LIG -0.528102 - 18 C14 3.833 -0.417 15.325 az 1 LIG 0.167697 - 19 C15 2.656 2.156 12.134 bb 1 LIG 0.098554 - 20 C16 3.557 2.628 11.167 bc 1 LIG -0.196528 - 21 C17 3.129 3.450 10.128 bd 1 LIG -0.137989 - 22 C18 1.788 3.808 10.032 bf 1 LIG -0.207400 - 23 C19 0.866 3.371 10.989 bg 1 LIG 0.217859 - 24 N5 -0.540 3.754 10.898 bh 1 LIG -0.507083 - 25 C20 -1.255 4.314 11.874 bj 1 LIG 0.671860 - 26 O1 -0.814 4.493 13.005 bk 1 LIG -0.596592 - 27 C21 -2.633 4.685 11.412 bl 1 LIG -0.005763 - 28 C22 -3.544 5.229 12.311 bm 1 LIG -0.190884 - 29 C23 -4.821 5.574 11.883 bn 1 LIG -0.182433 - 30 C24 -5.187 5.373 10.558 bo 1 LIG 0.018204 - 31 C25 -4.277 4.829 9.660 bp 1 LIG -0.182433 - 32 C26 -3.000 4.485 10.087 bq 1 LIG -0.190884 - 33 C27 -6.566 5.745 10.097 bs 1 LIG 1.043222 - 34 O2 -6.914 5.575 8.919 bt 1 LIG -0.871077 - 35 O3 -7.345 6.227 10.932 bu 1 LIG -0.871077 - 36 C28 1.314 2.558 12.042 bv 1 LIG -0.270471 - 37 C29 -0.386 -2.611 15.815 bw 1 LIG -0.214913 - 38 C30 -1.750 -2.867 15.680 bx 1 LIG -0.195437 - 39 H1 -5.201 -3.683 13.377 by 1 LIG 0.067803 - 40 H2 -3.619 -4.349 13.768 bz 1 LIG 0.067803 - 41 H3 -3.757 -3.050 12.593 cb 1 LIG 0.067803 - 42 H4 -4.300 -0.650 13.379 ci 1 LIG 0.067803 - 43 H5 -4.531 -0.317 15.088 cj 1 LIG 0.067803 - 44 H6 -5.764 -1.198 14.191 ck 1 LIG 0.067803 - 45 H7 -5.553 -3.175 15.980 cm 1 LIG 0.067803 - 46 H8 -4.327 -2.226 16.815 cn 1 LIG 0.067803 - 47 H9 -3.958 -3.858 16.281 ct 1 LIG 0.067803 - 48 H10 -2.530 -0.481 13.378 cw 1 LIG 0.139672 - 49 H11 -0.153 -0.020 13.630 da 1 LIG 0.154768 - 50 H12 2.024 -1.888 16.046 db 1 LIG 0.354562 - 51 H13 5.170 2.003 13.372 dc 1 LIG 0.116238 - 52 H14 6.766 0.974 15.290 dd 1 LIG 0.142244 - 53 H15 6.209 -0.833 17.330 de 1 LIG 0.137306 - 54 H16 4.593 2.331 11.200 df 1 LIG 0.149722 - 55 H17 3.834 3.794 9.384 dg 1 LIG 0.140839 - 56 H18 1.456 4.435 9.216 dh 1 LIG 0.190182 - 57 H19 -0.883 3.526 9.976 di 1 LIG 0.299119 - 58 H20 -3.258 5.385 13.343 dj 1 LIG 0.128231 - 59 H21 -5.529 5.997 12.583 dk 1 LIG 0.160528 - 60 H22 -4.562 4.674 8.628 dl 1 LIG 0.160528 - 61 H23 -2.291 4.062 9.387 dm 1 LIG 0.128231 - 62 H24 0.605 2.212 12.781 dn 1 LIG 0.128577 - 63 H25 0.193 -3.212 16.500 do 1 LIG 0.154768 - 64 H26 -2.206 -3.661 16.254 dp 1 LIG 0.139672 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 2 4 1 - 7 2 5 1 - 8 3 42 1 - 9 3 43 1 - 10 3 44 1 - 11 4 45 1 - 12 4 46 1 - 13 4 47 1 - 14 5 6 2 - 15 5 38 1 - 16 6 7 1 - 17 6 48 1 - 18 7 8 2 - 19 7 49 1 - 20 8 9 1 - 21 8 37 1 - 22 9 10 1 - 23 9 50 1 - 24 10 11 2 - 25 10 18 1 - 26 11 12 1 - 27 12 13 2 - 28 12 19 1 - 29 13 14 1 - 30 13 51 1 - 31 14 15 1 - 32 14 18 1 - 33 15 16 2 - 34 15 52 1 - 35 16 17 1 - 36 16 53 1 - 37 17 18 2 - 38 19 20 2 - 39 19 36 1 - 40 20 21 1 - 41 20 54 1 - 42 21 22 2 - 43 21 55 1 - 44 22 23 1 - 45 22 56 1 - 46 23 24 1 - 47 23 36 2 - 48 24 25 1 - 49 24 57 1 - 50 25 26 2 - 51 25 27 1 - 52 27 28 2 - 53 27 32 1 - 54 28 29 1 - 55 28 58 1 - 56 29 30 2 - 57 29 59 1 - 58 30 31 1 - 59 30 33 1 - 60 31 32 2 - 61 31 60 1 - 62 32 61 1 - 63 33 34 2 - 64 33 35 1 - 65 36 62 1 - 66 37 38 2 - 67 37 63 1 - 68 38 64 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264994/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3264994/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3264994/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3264994/vacuum_gaff.frcmod deleted file mode 100644 index 99d9981..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/vacuum_gaff.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of RDRDZGMJQOJPCL-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 14.007 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 15.999 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 15.999 -bu 15.999 -bv 12.011 -bw 12.011 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 - -BOND -aa-ab 232.500 1.538 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 232.500 1.538 -ab-ae 232.500 1.538 -ab-af 250.300 1.516 -ad-ci 375.900 1.097 -ad-cj 375.900 1.097 -ad-ck 375.900 1.097 -ae-cm 375.900 1.097 -ae-cn 375.900 1.097 -ae-ct 375.900 1.097 -af-ah 378.600 1.398 -af-bx 378.600 1.398 -ah-ai 378.600 1.398 -ah-cw 395.700 1.086 -ai-aj 378.600 1.398 -ai-da 395.700 1.086 -aj-ak 347.100 1.386 -aj-bw 378.600 1.398 -ak-an 363.500 1.373 -ak-db 529.500 1.012 -an-ao 450.700 1.317 -an-az 340.200 1.428 -ao-ap 369.100 1.369 -ap-aq 416.100 1.373 -ap-bb 308.200 1.456 -aq-av 354.500 1.380 -aq-dc 403.900 1.082 -av-aw 354.500 1.380 -av-az 354.500 1.380 -aw-ax 416.100 1.373 -aw-dd 403.900 1.082 -ax-ay 369.100 1.369 -ax-de 403.900 1.082 -ay-az 450.700 1.317 -bb-bc 378.600 1.398 -bb-bv 378.600 1.398 -bc-bd 378.600 1.398 -bc-df 395.700 1.086 -bd-bf 378.600 1.398 -bd-dg 395.700 1.086 -bf-bg 378.600 1.398 -bf-dh 395.700 1.086 -bg-bh 315.200 1.412 -bg-bv 378.600 1.398 -bh-bj 356.200 1.379 -bh-di 527.300 1.013 -bj-bk 652.600 1.218 -bj-bl 272.700 1.491 -bl-bm 378.600 1.398 -bl-bq 378.600 1.398 -bm-bn 378.600 1.398 -bm-dj 395.700 1.086 -bn-bo 378.600 1.398 -bn-dk 395.700 1.086 -bo-bp 378.600 1.398 -bo-bs 272.700 1.491 -bp-bq 378.600 1.398 -bp-dl 395.700 1.086 -bq-dm 395.700 1.086 -bs-bt 652.600 1.218 -bs-bu 652.600 1.218 -bv-dn 395.700 1.086 -bw-bx 378.600 1.398 -bw-do 395.700 1.086 -bx-dp 395.700 1.086 - -ANGLE -aa-ab-ad 64.900 111.510 -aa-ab-ae 64.900 111.510 -aa-ab-af 65.200 112.070 -ab-aa-by 46.800 109.800 -ab-aa-bz 46.800 109.800 -ab-aa-cb 46.800 109.800 -ab-ad-ci 46.800 109.800 -ab-ad-cj 46.800 109.800 -ab-ad-ck 46.800 109.800 -ab-ae-cm 46.800 109.800 -ab-ae-cn 46.800 109.800 -ab-ae-ct 46.800 109.800 -ab-af-ah 65.600 120.770 -ab-af-bx 65.600 120.770 -ad-ab-ae 64.900 111.510 -ad-ab-af 65.200 112.070 -ae-ab-af 65.200 112.070 -af-ah-ai 68.800 120.020 -af-ah-cw 48.700 119.880 -af-bx-bw 68.800 120.020 -af-bx-dp 48.700 119.880 -ah-af-bx 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-da 48.700 119.880 -ai-ah-cw 48.700 119.880 -ai-aj-ak 86.200 120.950 -ai-aj-bw 68.800 120.020 -aj-ai-da 48.700 119.880 -aj-ak-an 64.900 129.800 -aj-ak-db 48.800 116.070 -aj-bw-bx 68.800 120.020 -aj-bw-do 48.700 119.880 -ak-aj-bw 86.200 120.950 -ak-an-ao 111.700 120.650 -ak-an-az 86.000 119.720 -an-ak-db 49.300 115.630 -an-ao-ap 73.900 105.490 -an-az-av 86.500 117.770 -an-az-ay 90.300 112.560 -ao-an-az 90.300 112.560 -ao-ap-aq 91.100 111.650 -ao-ap-bb 84.900 120.590 -ap-aq-av 92.700 106.990 -ap-aq-dc 47.800 128.480 -ap-bb-bc 67.100 120.790 -ap-bb-bv 67.100 120.790 -aq-ap-bb 69.800 113.510 -aq-av-aw 70.500 109.900 -aq-av-az 70.500 109.900 -av-aq-dc 61.500 120.530 -av-aw-ax 92.700 106.990 -av-aw-dd 61.500 120.530 -av-az-ay 115.500 112.220 -aw-av-az 70.500 109.900 -aw-ax-ay 91.100 111.650 -aw-ax-de 47.800 128.480 -ax-aw-dd 47.800 128.480 -ax-ay-az 73.900 105.490 -ay-ax-de 61.700 121.140 -bb-bc-bd 68.800 120.020 -bb-bc-df 48.700 119.880 -bb-bv-bg 68.800 120.020 -bb-bv-dn 48.700 119.880 -bc-bb-bv 68.800 120.020 -bc-bd-bf 68.800 120.020 -bc-bd-dg 48.700 119.880 -bd-bc-df 48.700 119.880 -bd-bf-bg 68.800 120.020 -bd-bf-dh 48.700 119.880 -bf-bd-dg 48.700 119.880 -bf-bg-bh 85.600 120.190 -bf-bg-bv 68.800 120.020 -bg-bf-dh 48.700 119.880 -bg-bh-bj 65.700 123.710 -bg-bh-di 48.000 116.000 -bg-bv-dn 48.700 119.880 -bh-bg-bv 85.600 120.190 -bh-bj-bk 113.800 123.050 -bh-bj-bl 85.400 115.250 -bj-bh-di 48.700 117.550 -bj-bl-bm 66.400 120.330 -bj-bl-bq 66.400 120.330 -bk-bj-bl 86.200 122.600 -bl-bm-bn 68.800 120.020 -bl-bm-dj 48.700 119.880 -bl-bq-bp 68.800 120.020 -bl-bq-dm 48.700 119.880 -bm-bl-bq 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dk 48.700 119.880 -bn-bm-dj 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-bs 66.400 120.330 -bo-bn-dk 48.700 119.880 -bo-bp-bq 68.800 120.020 -bo-bp-dl 48.700 119.880 -bo-bs-bt 86.200 122.600 -bo-bs-bu 86.200 122.600 -bp-bo-bs 66.400 120.330 -bp-bq-dm 48.700 119.880 -bq-bp-dl 48.700 119.880 -bt-bs-bu 118.800 130.250 -bw-bx-dp 48.700 119.880 -bx-bw-do 48.700 119.880 -by-aa-bz 39.000 107.580 -by-aa-cb 39.000 107.580 -bz-aa-cb 39.000 107.580 -ci-ad-cj 39.000 107.580 -ci-ad-ck 39.000 107.580 -cj-ad-ck 39.000 107.580 -cm-ae-cn 39.000 107.580 -cm-ae-ct 39.000 107.580 -cn-ae-ct 39.000 107.580 - -DIHE -aa-ab-ad-ci 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-ct 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-ah 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-af-bx 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-ah-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-af-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-cn 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-ct 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-af-ah 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-af-bx 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bz 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-cb 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-ci 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-cj 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-af-ah 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-af-bx 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-aa-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ad-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ad-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ad-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ae-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ae-cn 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ab-ae-ct 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bx-bw-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bx-bw-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-db 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bw-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-az 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bw-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bw-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-az-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-az-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-az-av-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-az-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-az-ay-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-db 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-az-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-az-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bb-bc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bb-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bb-bc-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bb-bv-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bb-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bb-bc 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bb-bv 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-dd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-az-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-az-ay-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-az-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-an-ak-db 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-av-aq-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-av-aw-dd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-de 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ap-aq-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bv-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bv-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bv-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-di 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bl 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-bm 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bl-bq 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bv 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bm-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bl-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-di 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-di 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-bm 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-bq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bj-bh-di 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bq-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bu 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bu 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bl-bm-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bo-bn-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bo-bp-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bb-bc-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bg-bf-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bg-bh-di 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aj-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aj-ak-db 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-af-ah-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-ah-ai-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-aw-ax-de 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bc-bd-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bd-bf-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bm-bn-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bp-bq-dm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -do-bw-bx-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ah-af-bx 1.100000 180.000 2.0 -af-ai-ah-cw 1.100000 180.000 2.0 -ah-aj-ai-da 1.100000 180.000 2.0 -ai-ak-aj-bw 1.100000 180.000 2.0 -ak-ao-an-az 1.100000 180.000 2.0 -ao-aq-ap-bb 1.100000 180.000 2.0 -ap-av-aq-dc 1.100000 180.000 2.0 -aq-aw-av-az 1.100000 180.000 2.0 -av-ax-aw-dd 1.100000 180.000 2.0 -aw-ay-ax-de 1.100000 180.000 2.0 -an-av-az-ay 1.100000 180.000 2.0 -ap-bc-bb-bv 1.100000 180.000 2.0 -bb-bd-bc-df 1.100000 180.000 2.0 -bc-bf-bd-dg 1.100000 180.000 2.0 -bd-bg-bf-dh 1.100000 180.000 2.0 -bf-bh-bg-bv 1.100000 180.000 2.0 -bh-bk-bj-bl 1.100000 180.000 2.0 -bj-bm-bl-bq 1.100000 180.000 2.0 -bl-bn-bm-dj 1.100000 180.000 2.0 -bm-bo-bn-dk 1.100000 180.000 2.0 -bn-bp-bo-bs 1.100000 180.000 2.0 -bo-bq-bp-dl 1.100000 180.000 2.0 -bl-bp-bq-dm 1.100000 180.000 2.0 -bo-bt-bs-bu 1.100000 180.000 2.0 -bb-bg-bv-dn 1.100000 180.000 2.0 -aj-bx-bw-do 1.100000 180.000 2.0 -af-bw-bx-dp 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.84027 0.15450 -an 1.86059 0.09880 -ao 1.89931 0.09410 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.79919 0.20420 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.89931 0.09410 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.83522 0.11740 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.71069 0.14630 -bu 1.71069 0.14630 -bv 1.86059 0.09880 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.45931 0.02080 -bz 1.45931 0.02080 -cb 1.45931 0.02080 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.45931 0.02080 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 0.62100 0.01000 -dc 1.42350 0.01610 -dd 1.42350 0.01610 -de 1.42350 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.47351 0.01610 -dn 1.47351 0.01610 -do 1.47351 0.01610 -dp 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3264994/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3264994/vacuum_stxat.mol2 deleted file mode 100644 index 6c94303..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/vacuum_stxat.mol2 +++ /dev/null @@ -1,141 +0,0 @@ -@MOLECULE -LIG -64 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.153 -3.427 13.537 c3 1 LIG -0.353417 - 2 C2 -3.992 -2.391 14.663 c3 1 LIG 0.596034 - 3 C3 -4.688 -1.065 14.310 c3 1 LIG -0.353417 - 4 C4 -4.487 -2.944 16.010 c3 1 LIG -0.353417 - 5 C5 -2.526 -2.106 14.805 ca 1 LIG -0.041167 - 6 C6 -1.939 -1.076 14.058 ca 1 LIG -0.195437 - 7 C7 -0.566 -0.826 14.211 ca 1 LIG -0.214913 - 8 C8 0.222 -1.583 15.089 ca 1 LIG 0.275444 - 9 N1 1.593 -1.349 15.306 nu 1 LIG -0.570465 - 10 C9 2.545 -0.469 14.754 cc 1 LIG 0.441607 - 11 N2 2.218 0.355 13.719 nd 1 LIG -0.554347 - 12 C10 3.123 1.241 13.218 cd 1 LIG 0.220153 - 13 C11 4.421 1.304 13.717 cc 1 LIG -0.129114 - 14 N3 4.748 0.492 14.765 na 1 LIG 0.067237 - 15 C12 5.890 0.384 15.504 cc 1 LIG -0.166197 - 16 C13 5.572 -0.509 16.518 cd 1 LIG 0.027674 - 17 N4 4.382 -1.054 16.392 nd 1 LIG -0.528102 - 18 C14 3.833 -0.417 15.325 cc 1 LIG 0.167697 - 19 C15 2.656 2.156 12.134 ca 1 LIG 0.098554 - 20 C16 3.557 2.628 11.167 ca 1 LIG -0.196528 - 21 C17 3.129 3.450 10.128 ca 1 LIG -0.137989 - 22 C18 1.788 3.808 10.032 ca 1 LIG -0.207400 - 23 C19 0.866 3.371 10.989 ca 1 LIG 0.217859 - 24 N5 -0.540 3.754 10.898 ns 1 LIG -0.507083 - 25 C20 -1.255 4.314 11.874 c 1 LIG 0.671860 - 26 O1 -0.814 4.493 13.005 o 1 LIG -0.596592 - 27 C21 -2.633 4.685 11.412 ca 1 LIG -0.005763 - 28 C22 -3.544 5.229 12.311 ca 1 LIG -0.190884 - 29 C23 -4.821 5.574 11.883 ca 1 LIG -0.182433 - 30 C24 -5.187 5.373 10.558 ca 1 LIG 0.018204 - 31 C25 -4.277 4.829 9.660 ca 1 LIG -0.182433 - 32 C26 -3.000 4.485 10.087 ca 1 LIG -0.190884 - 33 C27 -6.566 5.745 10.097 c 1 LIG 1.043222 - 34 O2 -6.914 5.575 8.919 o 1 LIG -0.871077 - 35 O3 -7.345 6.227 10.932 o 1 LIG -0.871077 - 36 C28 1.314 2.558 12.042 ca 1 LIG -0.270471 - 37 C29 -0.386 -2.611 15.815 ca 1 LIG -0.214913 - 38 C30 -1.750 -2.867 15.680 ca 1 LIG -0.195437 - 39 H1 -5.201 -3.683 13.377 hc 1 LIG 0.067803 - 40 H2 -3.619 -4.349 13.768 hc 1 LIG 0.067803 - 41 H3 -3.757 -3.050 12.593 hc 1 LIG 0.067803 - 42 H4 -4.300 -0.650 13.379 hc 1 LIG 0.067803 - 43 H5 -4.531 -0.317 15.088 hc 1 LIG 0.067803 - 44 H6 -5.764 -1.198 14.191 hc 1 LIG 0.067803 - 45 H7 -5.553 -3.175 15.980 hc 1 LIG 0.067803 - 46 H8 -4.327 -2.226 16.815 hc 1 LIG 0.067803 - 47 H9 -3.958 -3.858 16.281 hc 1 LIG 0.067803 - 48 H10 -2.530 -0.481 13.378 ha 1 LIG 0.139672 - 49 H11 -0.153 -0.020 13.630 ha 1 LIG 0.154768 - 50 H12 2.024 -1.888 16.046 hn 1 LIG 0.354562 - 51 H13 5.170 2.003 13.372 h4 1 LIG 0.116238 - 52 H14 6.766 0.974 15.290 h4 1 LIG 0.142244 - 53 H15 6.209 -0.833 17.330 h4 1 LIG 0.137306 - 54 H16 4.593 2.331 11.200 ha 1 LIG 0.149722 - 55 H17 3.834 3.794 9.384 ha 1 LIG 0.140839 - 56 H18 1.456 4.435 9.216 ha 1 LIG 0.190182 - 57 H19 -0.883 3.526 9.976 hn 1 LIG 0.299119 - 58 H20 -3.258 5.385 13.343 ha 1 LIG 0.128231 - 59 H21 -5.529 5.997 12.583 ha 1 LIG 0.160528 - 60 H22 -4.562 4.674 8.628 ha 1 LIG 0.160528 - 61 H23 -2.291 4.062 9.387 ha 1 LIG 0.128231 - 62 H24 0.605 2.212 12.781 ha 1 LIG 0.128577 - 63 H25 0.193 -3.212 16.500 ha 1 LIG 0.154768 - 64 H26 -2.206 -3.661 16.254 ha 1 LIG 0.139672 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 2 4 1 - 7 2 5 1 - 8 3 42 1 - 9 3 43 1 - 10 3 44 1 - 11 4 45 1 - 12 4 46 1 - 13 4 47 1 - 14 5 6 2 - 15 5 38 1 - 16 6 7 1 - 17 6 48 1 - 18 7 8 2 - 19 7 49 1 - 20 8 9 1 - 21 8 37 1 - 22 9 10 1 - 23 9 50 1 - 24 10 11 2 - 25 10 18 1 - 26 11 12 1 - 27 12 13 2 - 28 12 19 1 - 29 13 14 1 - 30 13 51 1 - 31 14 15 1 - 32 14 18 1 - 33 15 16 2 - 34 15 52 1 - 35 16 17 1 - 36 16 53 1 - 37 17 18 2 - 38 19 20 2 - 39 19 36 1 - 40 20 21 1 - 41 20 54 1 - 42 21 22 2 - 43 21 55 1 - 44 22 23 1 - 45 22 56 1 - 46 23 24 1 - 47 23 36 2 - 48 24 25 1 - 49 24 57 1 - 50 25 26 2 - 51 25 27 1 - 52 27 28 2 - 53 27 32 1 - 54 28 29 1 - 55 28 58 1 - 56 29 30 2 - 57 29 59 1 - 58 30 31 1 - 59 30 33 1 - 60 31 32 2 - 61 31 60 1 - 62 32 61 1 - 63 33 34 2 - 64 33 35 1 - 65 36 62 1 - 66 37 38 2 - 67 37 63 1 - 68 38 64 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264994/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3264994/vacuum_sybyl.mol2 deleted file mode 100644 index 69a10bc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264994/vacuum_sybyl.mol2 +++ /dev/null @@ -1,141 +0,0 @@ -@MOLECULE -LIG -64 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.153 -3.427 13.537 C.aa 1 LIG -0.353417 - 2 C2 -3.992 -2.391 14.663 C.ab 1 LIG 0.596034 - 3 C3 -4.688 -1.065 14.310 C.ad 1 LIG -0.353417 - 4 C4 -4.487 -2.944 16.010 C.ae 1 LIG -0.353417 - 5 C5 -2.526 -2.106 14.805 C.af 1 LIG -0.041167 - 6 C6 -1.939 -1.076 14.058 C.ah 1 LIG -0.195437 - 7 C7 -0.566 -0.826 14.211 C.ai 1 LIG -0.214913 - 8 C8 0.222 -1.583 15.089 C.aj 1 LIG 0.275444 - 9 N1 1.593 -1.349 15.306 N.ak 1 LIG -0.570465 - 10 C9 2.545 -0.469 14.754 C.an 1 LIG 0.441607 - 11 N2 2.218 0.355 13.719 N.ao 1 LIG -0.554347 - 12 C10 3.123 1.241 13.218 C.ap 1 LIG 0.220153 - 13 C11 4.421 1.304 13.717 C.aq 1 LIG -0.129114 - 14 N3 4.748 0.492 14.765 N.av 1 LIG 0.067237 - 15 C12 5.890 0.384 15.504 C.aw 1 LIG -0.166197 - 16 C13 5.572 -0.509 16.518 C.ax 1 LIG 0.027674 - 17 N4 4.382 -1.054 16.392 N.ay 1 LIG -0.528102 - 18 C14 3.833 -0.417 15.325 C.az 1 LIG 0.167697 - 19 C15 2.656 2.156 12.134 C.bb 1 LIG 0.098554 - 20 C16 3.557 2.628 11.167 C.bc 1 LIG -0.196528 - 21 C17 3.129 3.450 10.128 C.bd 1 LIG -0.137989 - 22 C18 1.788 3.808 10.032 C.bf 1 LIG -0.207400 - 23 C19 0.866 3.371 10.989 C.bg 1 LIG 0.217859 - 24 N5 -0.540 3.754 10.898 N.bh 1 LIG -0.507083 - 25 C20 -1.255 4.314 11.874 C.bj 1 LIG 0.671860 - 26 O1 -0.814 4.493 13.005 O.bk 1 LIG -0.596592 - 27 C21 -2.633 4.685 11.412 C.bl 1 LIG -0.005763 - 28 C22 -3.544 5.229 12.311 C.bm 1 LIG -0.190884 - 29 C23 -4.821 5.574 11.883 C.bn 1 LIG -0.182433 - 30 C24 -5.187 5.373 10.558 C.bo 1 LIG 0.018204 - 31 C25 -4.277 4.829 9.660 C.bp 1 LIG -0.182433 - 32 C26 -3.000 4.485 10.087 C.bq 1 LIG -0.190884 - 33 C27 -6.566 5.745 10.097 C.bs 1 LIG 1.043222 - 34 O2 -6.914 5.575 8.919 O.bt 1 LIG -0.871077 - 35 O3 -7.345 6.227 10.932 O.bu 1 LIG -0.871077 - 36 C28 1.314 2.558 12.042 C.bv 1 LIG -0.270471 - 37 C29 -0.386 -2.611 15.815 C.bw 1 LIG -0.214913 - 38 C30 -1.750 -2.867 15.680 C.bx 1 LIG -0.195437 - 39 H1 -5.201 -3.683 13.377 H.by 1 LIG 0.067803 - 40 H2 -3.619 -4.349 13.768 H.bz 1 LIG 0.067803 - 41 H3 -3.757 -3.050 12.593 H.cb 1 LIG 0.067803 - 42 H4 -4.300 -0.650 13.379 H.ci 1 LIG 0.067803 - 43 H5 -4.531 -0.317 15.088 H.cj 1 LIG 0.067803 - 44 H6 -5.764 -1.198 14.191 H.ck 1 LIG 0.067803 - 45 H7 -5.553 -3.175 15.980 H.cm 1 LIG 0.067803 - 46 H8 -4.327 -2.226 16.815 H.cn 1 LIG 0.067803 - 47 H9 -3.958 -3.858 16.281 H.ct 1 LIG 0.067803 - 48 H10 -2.530 -0.481 13.378 H.cw 1 LIG 0.139672 - 49 H11 -0.153 -0.020 13.630 H.da 1 LIG 0.154768 - 50 H12 2.024 -1.888 16.046 H.db 1 LIG 0.354562 - 51 H13 5.170 2.003 13.372 H.dc 1 LIG 0.116238 - 52 H14 6.766 0.974 15.290 H.dd 1 LIG 0.142244 - 53 H15 6.209 -0.833 17.330 H.de 1 LIG 0.137306 - 54 H16 4.593 2.331 11.200 H.df 1 LIG 0.149722 - 55 H17 3.834 3.794 9.384 H.dg 1 LIG 0.140839 - 56 H18 1.456 4.435 9.216 H.dh 1 LIG 0.190182 - 57 H19 -0.883 3.526 9.976 H.di 1 LIG 0.299119 - 58 H20 -3.258 5.385 13.343 H.dj 1 LIG 0.128231 - 59 H21 -5.529 5.997 12.583 H.dk 1 LIG 0.160528 - 60 H22 -4.562 4.674 8.628 H.dl 1 LIG 0.160528 - 61 H23 -2.291 4.062 9.387 H.dm 1 LIG 0.128231 - 62 H24 0.605 2.212 12.781 H.dn 1 LIG 0.128577 - 63 H25 0.193 -3.212 16.500 H.do 1 LIG 0.154768 - 64 H26 -2.206 -3.661 16.254 H.dp 1 LIG 0.139672 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 2 4 1 - 7 2 5 1 - 8 3 42 1 - 9 3 43 1 - 10 3 44 1 - 11 4 45 1 - 12 4 46 1 - 13 4 47 1 - 14 5 6 2 - 15 5 38 1 - 16 6 7 1 - 17 6 48 1 - 18 7 8 2 - 19 7 49 1 - 20 8 9 1 - 21 8 37 1 - 22 9 10 1 - 23 9 50 1 - 24 10 11 2 - 25 10 18 1 - 26 11 12 1 - 27 12 13 2 - 28 12 19 1 - 29 13 14 1 - 30 13 51 1 - 31 14 15 1 - 32 14 18 1 - 33 15 16 2 - 34 15 52 1 - 35 16 17 1 - 36 16 53 1 - 37 17 18 2 - 38 19 20 2 - 39 19 36 1 - 40 20 21 1 - 41 20 54 1 - 42 21 22 2 - 43 21 55 1 - 44 22 23 1 - 45 22 56 1 - 46 23 24 1 - 47 23 36 2 - 48 24 25 1 - 49 24 57 1 - 50 25 26 2 - 51 25 27 1 - 52 27 28 2 - 53 27 32 1 - 54 28 29 1 - 55 28 58 1 - 56 29 30 2 - 57 29 59 1 - 58 30 31 1 - 59 30 33 1 - 60 31 32 2 - 61 31 60 1 - 62 32 61 1 - 63 33 34 2 - 64 33 35 1 - 65 36 62 1 - 66 37 38 2 - 67 37 63 1 - 68 38 64 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264995/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3264995/L1.frcmod deleted file mode 100644 index afa52fd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/L1.frcmod +++ /dev/null @@ -1,470 +0,0 @@ -Force Field parameters of VCLOZUGEZMWXFF-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 15.999 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 272.700 1.491 -bo-bp 378.600 1.398 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 652.600 1.218 -bu-bv 378.600 1.398 -bu-di 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dj 375.900 1.097 -bx-dk 375.900 1.097 -bx-dl 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-di 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 66.400 120.330 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dg 48.700 119.880 -bn-bq-bs 86.200 122.600 -bn-bq-bt 86.200 122.600 -bo-bn-bq 66.400 120.330 -bo-bp-dh 48.700 119.880 -bp-bo-dg 48.700 119.880 -bs-bq-bt 118.800 130.250 -bu-bv-bw 87.300 119.200 -bv-bu-di 48.700 119.880 -bv-bw-bx 66.100 117.960 -bw-bx-dj 62.400 109.780 -bw-bx-dk 62.400 109.780 -bw-bx-dl 62.400 109.780 -by-aa-bz 38.800 108.460 -by-aa-cb 38.800 108.460 -bz-aa-cb 38.800 108.460 -dj-bx-dk 38.800 108.460 -dj-bx-dl 38.800 108.460 -dk-bx-dl 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bu-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ci 1.100000 180.000 2.0 -ae-ah-af-cj 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cm 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-cw 1.100000 180.000 2.0 -az-bc-bb-da 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dc 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-de 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-dg 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bn-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-di 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.71069 0.14630 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264995/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3264995/L1.mol2 deleted file mode 100644 index 524618f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/L1.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -L1 -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.566 aa 1 L1 0.068901 - 2 O1 -3.873 -2.359 14.711 ab 1 L1 -0.360640 - 3 C2 -2.525 -2.110 14.813 ad 1 L1 0.187223 - 4 C3 -1.750 -2.874 15.675 ae 1 L1 -0.222698 - 5 C4 -0.391 -2.618 15.809 af 1 L1 -0.225365 - 6 C5 0.223 -1.591 15.087 ah 1 L1 0.270907 - 7 N1 1.608 -1.371 15.323 ai 1 L1 -0.547710 - 8 C6 2.532 -0.441 14.775 aj 1 L1 0.420408 - 9 N2 2.166 0.396 13.756 ak 1 L1 -0.555512 - 10 C7 3.112 1.237 13.230 an 1 L1 0.217315 - 11 C8 4.413 1.274 13.703 ao 1 L1 -0.135045 - 12 N3 4.745 0.489 14.760 ap 1 L1 0.072500 - 13 C9 5.898 0.384 15.484 aq 1 L1 -0.165044 - 14 C10 5.600 -0.541 16.516 av 1 L1 0.026994 - 15 N4 4.386 -1.054 16.363 aw 1 L1 -0.527719 - 16 C11 3.837 -0.392 15.329 ax 1 L1 0.164023 - 17 C12 2.655 2.142 12.133 ay 1 L1 0.097520 - 18 C13 3.565 2.631 11.172 az 1 L1 -0.186614 - 19 C14 3.122 3.439 10.125 bb 1 L1 -0.137014 - 20 C15 1.776 3.778 10.026 bc 1 L1 -0.179476 - 21 C16 0.868 3.339 10.998 bd 1 L1 0.016700 - 22 C17 1.309 2.524 12.044 bf 1 L1 -0.250298 - 23 C18 -0.577 3.762 10.913 bg 1 L1 0.662981 - 24 O2 -1.111 3.932 9.816 bh 1 L1 -0.590126 - 25 N5 -1.179 4.003 12.123 bj 1 L1 -0.495220 - 26 C19 -2.494 4.571 12.243 bk 1 L1 0.193680 - 27 C20 -3.473 4.374 11.255 bl 1 L1 -0.216019 - 28 C21 -4.728 4.950 11.398 bm 1 L1 -0.183666 - 29 C22 -5.031 5.726 12.525 bn 1 L1 0.011028 - 30 C23 -4.056 5.917 13.517 bo 1 L1 -0.183666 - 31 C24 -2.791 5.337 13.377 bp 1 L1 -0.216019 - 32 C25 -6.394 6.344 12.668 bq 1 L1 1.150910 - 33 O3 -7.218 6.126 11.748 bs 1 L1 -0.915697 - 34 O4 -6.607 7.028 13.697 bt 1 L1 -0.915697 - 35 C26 -0.554 -0.814 14.196 bu 1 L1 -0.299521 - 36 C27 -1.940 -1.081 14.064 bv 1 L1 0.198731 - 37 O5 -2.744 -0.336 13.216 bw 1 L1 -0.355122 - 38 C28 -2.213 0.646 12.346 bx 1 L1 0.068683 - 39 H1 -5.336 -3.255 13.586 by 1 L1 0.052302 - 40 H2 -3.784 -4.089 13.556 bz 1 L1 0.052302 - 41 H3 -4.010 -2.584 12.640 cb 1 L1 0.052302 - 42 H4 -2.208 -3.664 16.253 ci 1 L1 0.154414 - 43 H5 0.198 -3.213 16.494 cj 1 L1 0.189208 - 44 H6 2.005 -1.972 16.035 ck 1 L1 0.355821 - 45 H7 5.175 1.943 13.329 cm 1 L1 0.111387 - 46 H8 6.778 0.975 15.277 cn 1 L1 0.143763 - 47 H9 6.243 -0.827 17.333 ct 1 L1 0.137652 - 48 H10 4.609 2.361 11.229 cw 1 L1 0.157028 - 49 H11 3.825 3.800 9.386 da 1 L1 0.140734 - 50 H12 1.437 4.409 9.213 db 1 L1 0.161574 - 51 H13 0.608 2.178 12.788 dc 1 L1 0.136613 - 52 H14 -0.628 3.927 12.969 dd 1 L1 0.287905 - 53 H15 -3.273 3.773 10.391 de 1 L1 0.140391 - 54 H16 -5.474 4.796 10.633 df 1 L1 0.158801 - 55 H17 -4.282 6.517 14.393 dg 1 L1 0.158801 - 56 H18 -2.039 5.491 14.142 dh 1 L1 0.140391 - 57 H19 -0.113 -0.018 13.631 di 1 L1 0.146510 - 58 H20 -3.033 1.072 11.765 dj 1 L1 0.052495 - 59 H21 -1.495 0.221 11.644 dk 1 L1 0.052495 - 60 H22 -1.759 1.451 12.919 dl 1 L1 0.052495 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264995/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3264995/L2.frcmod deleted file mode 100644 index afa52fd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/L2.frcmod +++ /dev/null @@ -1,470 +0,0 @@ -Force Field parameters of VCLOZUGEZMWXFF-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 15.999 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 272.700 1.491 -bo-bp 378.600 1.398 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 652.600 1.218 -bu-bv 378.600 1.398 -bu-di 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dj 375.900 1.097 -bx-dk 375.900 1.097 -bx-dl 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 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1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-dg 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bn-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-di 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.71069 0.14630 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264995/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3264995/L2.mol2 deleted file mode 100644 index e4953f0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/L2.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -L2 -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.566 aa 1 L2 0.068901 - 2 O1 -3.873 -2.359 14.711 ab 1 L2 -0.360640 - 3 C2 -2.525 -2.110 14.813 ad 1 L2 0.187223 - 4 C3 -1.750 -2.874 15.675 ae 1 L2 -0.222698 - 5 C4 -0.391 -2.618 15.809 af 1 L2 -0.225365 - 6 C5 0.223 -1.591 15.087 ah 1 L2 0.270907 - 7 N1 1.608 -1.371 15.323 ai 1 L2 -0.547710 - 8 C6 2.532 -0.441 14.775 aj 1 L2 0.420408 - 9 N2 2.166 0.396 13.756 ak 1 L2 -0.555512 - 10 C7 3.112 1.237 13.230 an 1 L2 0.217315 - 11 C8 4.413 1.274 13.703 ao 1 L2 -0.135045 - 12 N3 4.745 0.489 14.760 ap 1 L2 0.072500 - 13 C9 5.898 0.384 15.484 aq 1 L2 -0.165044 - 14 C10 5.600 -0.541 16.516 av 1 L2 0.026994 - 15 N4 4.386 -1.054 16.363 aw 1 L2 -0.527719 - 16 C11 3.837 -0.392 15.329 ax 1 L2 0.164023 - 17 C12 2.655 2.142 12.133 ay 1 L2 0.097520 - 18 C13 3.565 2.631 11.172 az 1 L2 -0.186614 - 19 C14 3.122 3.439 10.125 bb 1 L2 -0.137014 - 20 C15 1.776 3.778 10.026 bc 1 L2 -0.179476 - 21 C16 0.868 3.339 10.998 bd 1 L2 0.016700 - 22 C17 1.309 2.524 12.044 bf 1 L2 -0.250298 - 23 C18 -0.577 3.762 10.913 bg 1 L2 0.662981 - 24 O2 -1.111 3.932 9.816 bh 1 L2 -0.590126 - 25 N5 -1.179 4.003 12.123 bj 1 L2 -0.495220 - 26 C19 -2.494 4.571 12.243 bk 1 L2 0.193680 - 27 C20 -3.473 4.374 11.255 bl 1 L2 -0.216019 - 28 C21 -4.728 4.950 11.398 bm 1 L2 -0.183666 - 29 C22 -5.031 5.726 12.525 bn 1 L2 0.011028 - 30 C23 -4.056 5.917 13.517 bo 1 L2 -0.183666 - 31 C24 -2.791 5.337 13.377 bp 1 L2 -0.216019 - 32 C25 -6.394 6.344 12.668 bq 1 L2 1.150910 - 33 O3 -7.218 6.126 11.748 bs 1 L2 -0.915697 - 34 O4 -6.607 7.028 13.697 bt 1 L2 -0.915697 - 35 C26 -0.554 -0.814 14.196 bu 1 L2 -0.299521 - 36 C27 -1.940 -1.081 14.064 bv 1 L2 0.198731 - 37 O5 -2.744 -0.336 13.216 bw 1 L2 -0.355122 - 38 C28 -2.213 0.646 12.346 bx 1 L2 0.068683 - 39 H1 -5.336 -3.255 13.586 by 1 L2 0.052302 - 40 H2 -3.784 -4.089 13.556 bz 1 L2 0.052302 - 41 H3 -4.010 -2.584 12.640 cb 1 L2 0.052302 - 42 H4 -2.208 -3.664 16.253 ci 1 L2 0.154414 - 43 H5 0.198 -3.213 16.494 cj 1 L2 0.189208 - 44 H6 2.005 -1.972 16.035 ck 1 L2 0.355821 - 45 H7 5.175 1.943 13.329 cm 1 L2 0.111387 - 46 H8 6.778 0.975 15.277 cn 1 L2 0.143763 - 47 H9 6.243 -0.827 17.333 ct 1 L2 0.137652 - 48 H10 4.609 2.361 11.229 cw 1 L2 0.157028 - 49 H11 3.825 3.800 9.386 da 1 L2 0.140734 - 50 H12 1.437 4.409 9.213 db 1 L2 0.161574 - 51 H13 0.608 2.178 12.788 dc 1 L2 0.136613 - 52 H14 -0.628 3.927 12.969 dd 1 L2 0.287905 - 53 H15 -3.273 3.773 10.391 de 1 L2 0.140391 - 54 H16 -5.474 4.796 10.633 df 1 L2 0.158801 - 55 H17 -4.282 6.517 14.393 dg 1 L2 0.158801 - 56 H18 -2.039 5.491 14.142 dh 1 L2 0.140391 - 57 H19 -0.113 -0.018 13.631 di 1 L2 0.146510 - 58 H20 -3.033 1.072 11.765 dj 1 L2 0.052495 - 59 H21 -1.495 0.221 11.644 dk 1 L2 0.052495 - 60 H22 -1.759 1.451 12.919 dl 1 L2 0.052495 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264995/leaprc_header b/atm/syk/input/forcefield/CHEMBL3264995/leaprc_header deleted file mode 100644 index bb93e55..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/leaprc_header +++ /dev/null @@ -1,63 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "O" "sp2" } - { "bt" "O" "sp2" } - { "bu" "C" "sp2" } - { "bv" "C" "sp2" } - { "bw" "O" "sp3" } - { "bx" "C" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3264995/ligand.ac b/atm/syk/input/forcefield/CHEMBL3264995/ligand.ac deleted file mode 100644 index 63885ff..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/ligand.ac +++ /dev/null @@ -1,126 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H22 C28 N5 O5 -ATOM 1 C1 MOL 1 -4.256 -3.106 13.566 0.000000 c3 -ATOM 2 O1 MOL 1 -3.873 -2.359 14.711 0.000000 os -ATOM 3 C2 MOL 1 -2.525 -2.110 14.813 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.874 15.675 0.000000 ca -ATOM 5 C4 MOL 1 -0.391 -2.618 15.809 0.000000 ca -ATOM 6 C5 MOL 1 0.223 -1.591 15.087 0.000000 ca -ATOM 7 N1 MOL 1 1.608 -1.371 15.323 0.000000 nu -ATOM 8 C6 MOL 1 2.532 -0.441 14.775 0.000000 cc -ATOM 9 N2 MOL 1 2.166 0.396 13.756 0.000000 nd -ATOM 10 C7 MOL 1 3.112 1.237 13.230 0.000000 cd -ATOM 11 C8 MOL 1 4.413 1.274 13.703 0.000000 cc -ATOM 12 N3 MOL 1 4.745 0.489 14.760 0.000000 na -ATOM 13 C9 MOL 1 5.898 0.384 15.484 0.000000 cc -ATOM 14 C10 MOL 1 5.600 -0.541 16.516 0.000000 cd -ATOM 15 N4 MOL 1 4.386 -1.054 16.363 0.000000 nd -ATOM 16 C11 MOL 1 3.837 -0.392 15.329 0.000000 cc -ATOM 17 C12 MOL 1 2.655 2.142 12.133 0.000000 ca -ATOM 18 C13 MOL 1 3.565 2.631 11.172 0.000000 ca -ATOM 19 C14 MOL 1 3.122 3.439 10.125 0.000000 ca -ATOM 20 C15 MOL 1 1.776 3.778 10.026 0.000000 ca -ATOM 21 C16 MOL 1 0.868 3.339 10.998 0.000000 ca -ATOM 22 C17 MOL 1 1.309 2.524 12.044 0.000000 ca -ATOM 23 C18 MOL 1 -0.577 3.762 10.913 0.000000 c -ATOM 24 O2 MOL 1 -1.111 3.932 9.816 0.000000 o -ATOM 25 N5 MOL 1 -1.179 4.003 12.123 0.000000 ns -ATOM 26 C19 MOL 1 -2.494 4.571 12.243 0.000000 ca -ATOM 27 C20 MOL 1 -3.473 4.374 11.255 0.000000 ca -ATOM 28 C21 MOL 1 -4.728 4.950 11.398 0.000000 ca -ATOM 29 C22 MOL 1 -5.031 5.726 12.525 0.000000 ca -ATOM 30 C23 MOL 1 -4.056 5.917 13.517 0.000000 ca -ATOM 31 C24 MOL 1 -2.791 5.337 13.377 0.000000 ca -ATOM 32 C25 MOL 1 -6.394 6.344 12.668 0.000000 c -ATOM 33 O3 MOL 1 -7.218 6.126 11.748 0.000000 o -ATOM 34 O4 MOL 1 -6.607 7.028 13.697 0.000000 o -ATOM 35 C26 MOL 1 -0.554 -0.814 14.196 0.000000 ca -ATOM 36 C27 MOL 1 -1.940 -1.081 14.064 0.000000 ca -ATOM 37 O5 MOL 1 -2.744 -0.336 13.216 0.000000 os -ATOM 38 C28 MOL 1 -2.213 0.646 12.346 0.000000 c3 -ATOM 39 H1 MOL 1 -5.336 -3.255 13.586 0.000000 h1 -ATOM 40 H2 MOL 1 -3.784 -4.089 13.556 0.000000 h1 -ATOM 41 H3 MOL 1 -4.010 -2.584 12.640 0.000000 h1 -ATOM 42 H4 MOL 1 -2.208 -3.664 16.253 0.000000 ha -ATOM 43 H5 MOL 1 0.198 -3.213 16.494 0.000000 ha -ATOM 44 H6 MOL 1 2.005 -1.972 16.035 0.000000 hn -ATOM 45 H7 MOL 1 5.175 1.943 13.329 0.000000 h4 -ATOM 46 H8 MOL 1 6.778 0.975 15.277 0.000000 h4 -ATOM 47 H9 MOL 1 6.243 -0.827 17.333 0.000000 h4 -ATOM 48 H10 MOL 1 4.609 2.361 11.229 0.000000 ha -ATOM 49 H11 MOL 1 3.825 3.800 9.386 0.000000 ha -ATOM 50 H12 MOL 1 1.437 4.409 9.213 0.000000 ha -ATOM 51 H13 MOL 1 0.608 2.178 12.788 0.000000 ha -ATOM 52 H14 MOL 1 -0.628 3.927 12.969 0.000000 hn -ATOM 53 H15 MOL 1 -3.273 3.773 10.391 0.000000 ha -ATOM 54 H16 MOL 1 -5.474 4.796 10.633 0.000000 ha -ATOM 55 H17 MOL 1 -4.282 6.517 14.393 0.000000 ha -ATOM 56 H18 MOL 1 -2.039 5.491 14.142 0.000000 ha -ATOM 57 H19 MOL 1 -0.113 -0.018 13.631 0.000000 ha -ATOM 58 H20 MOL 1 -3.033 1.072 11.765 0.000000 h1 -ATOM 59 H21 MOL 1 -1.495 0.221 11.644 0.000000 h1 -ATOM 60 H22 MOL 1 -1.759 1.451 12.919 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 39 1 C1 H1 -BOND 3 1 40 1 C1 H2 -BOND 4 1 41 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 36 8 C2 C27 -BOND 8 4 5 8 C3 C4 -BOND 9 4 42 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 43 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 35 8 C5 C26 -BOND 14 7 8 1 N1 C6 -BOND 15 7 44 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 45 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 46 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 47 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 48 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 49 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 50 1 C15 H12 -BOND 38 21 22 7 C16 C17 -BOND 39 21 23 1 C16 C18 -BOND 40 22 51 1 C17 H13 -BOND 41 23 24 2 C18 O2 -BOND 42 23 25 1 C18 N5 -BOND 43 25 26 1 N5 C19 -BOND 44 25 52 1 N5 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 31 8 C19 C24 -BOND 47 27 28 8 C20 C21 -BOND 48 27 53 1 C20 H15 -BOND 49 28 29 7 C21 C22 -BOND 50 28 54 1 C21 H16 -BOND 51 29 30 8 C22 C23 -BOND 52 29 32 1 C22 C25 -BOND 53 30 31 7 C23 C24 -BOND 54 30 55 1 C23 H17 -BOND 55 31 56 1 C24 H18 -BOND 56 32 33 9 C25 O3 -BOND 57 32 34 9 C25 O4 -BOND 58 35 36 7 C26 C27 -BOND 59 35 57 1 C26 H19 -BOND 60 36 37 1 C27 O5 -BOND 61 37 38 1 O5 C28 -BOND 62 38 58 1 C28 H20 -BOND 63 38 59 1 C28 H21 -BOND 64 38 60 1 C28 H22 diff --git a/atm/syk/input/forcefield/CHEMBL3264995/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3264995/ligand.stxff deleted file mode 100644 index 6def50a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/ligand.stxff +++ /dev/null @@ -1,155 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm o c o harmonic 130.250 118.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca o c o amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3264995/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3264995/vacuum.frcmod deleted file mode 100644 index afa52fd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/vacuum.frcmod +++ /dev/null @@ -1,470 +0,0 @@ -Force Field parameters of VCLOZUGEZMWXFF-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 15.999 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 272.700 1.491 -bo-bp 378.600 1.398 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 652.600 1.218 -bu-bv 378.600 1.398 -bu-di 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dj 375.900 1.097 -bx-dk 375.900 1.097 -bx-dl 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-di 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 66.400 120.330 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dg 48.700 119.880 -bn-bq-bs 86.200 122.600 -bn-bq-bt 86.200 122.600 -bo-bn-bq 66.400 120.330 -bo-bp-dh 48.700 119.880 -bp-bo-dg 48.700 119.880 -bs-bq-bt 118.800 130.250 -bu-bv-bw 87.300 119.200 -bv-bu-di 48.700 119.880 -bv-bw-bx 66.100 117.960 -bw-bx-dj 62.400 109.780 -bw-bx-dk 62.400 109.780 -bw-bx-dl 62.400 109.780 -by-aa-bz 38.800 108.460 -by-aa-cb 38.800 108.460 -bz-aa-cb 38.800 108.460 -dj-bx-dk 38.800 108.460 -dj-bx-dl 38.800 108.460 -dk-bx-dl 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bu-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ci 1.100000 180.000 2.0 -ae-ah-af-cj 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cm 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-cw 1.100000 180.000 2.0 -az-bc-bb-da 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dc 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-de 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-dg 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bn-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-di 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.71069 0.14630 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264995/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3264995/vacuum.mol2 deleted file mode 100644 index 7730edf..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/vacuum.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -LIG -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.566 aa 1 LIG 0.068901 - 2 O1 -3.873 -2.359 14.711 ab 1 LIG -0.360640 - 3 C2 -2.525 -2.110 14.813 ad 1 LIG 0.187223 - 4 C3 -1.750 -2.874 15.675 ae 1 LIG -0.222698 - 5 C4 -0.391 -2.618 15.809 af 1 LIG -0.225365 - 6 C5 0.223 -1.591 15.087 ah 1 LIG 0.270907 - 7 N1 1.608 -1.371 15.323 ai 1 LIG -0.547710 - 8 C6 2.532 -0.441 14.775 aj 1 LIG 0.420408 - 9 N2 2.166 0.396 13.756 ak 1 LIG -0.555512 - 10 C7 3.112 1.237 13.230 an 1 LIG 0.217315 - 11 C8 4.413 1.274 13.703 ao 1 LIG -0.135045 - 12 N3 4.745 0.489 14.760 ap 1 LIG 0.072500 - 13 C9 5.898 0.384 15.484 aq 1 LIG -0.165044 - 14 C10 5.600 -0.541 16.516 av 1 LIG 0.026994 - 15 N4 4.386 -1.054 16.363 aw 1 LIG -0.527719 - 16 C11 3.837 -0.392 15.329 ax 1 LIG 0.164023 - 17 C12 2.655 2.142 12.133 ay 1 LIG 0.097520 - 18 C13 3.565 2.631 11.172 az 1 LIG -0.186614 - 19 C14 3.122 3.439 10.125 bb 1 LIG -0.137014 - 20 C15 1.776 3.778 10.026 bc 1 LIG -0.179476 - 21 C16 0.868 3.339 10.998 bd 1 LIG 0.016700 - 22 C17 1.309 2.524 12.044 bf 1 LIG -0.250298 - 23 C18 -0.577 3.762 10.913 bg 1 LIG 0.662981 - 24 O2 -1.111 3.932 9.816 bh 1 LIG -0.590126 - 25 N5 -1.179 4.003 12.123 bj 1 LIG -0.495220 - 26 C19 -2.494 4.571 12.243 bk 1 LIG 0.193680 - 27 C20 -3.473 4.374 11.255 bl 1 LIG -0.216019 - 28 C21 -4.728 4.950 11.398 bm 1 LIG -0.183666 - 29 C22 -5.031 5.726 12.525 bn 1 LIG 0.011028 - 30 C23 -4.056 5.917 13.517 bo 1 LIG -0.183666 - 31 C24 -2.791 5.337 13.377 bp 1 LIG -0.216019 - 32 C25 -6.394 6.344 12.668 bq 1 LIG 1.150910 - 33 O3 -7.218 6.126 11.748 bs 1 LIG -0.915697 - 34 O4 -6.607 7.028 13.697 bt 1 LIG -0.915697 - 35 C26 -0.554 -0.814 14.196 bu 1 LIG -0.299521 - 36 C27 -1.940 -1.081 14.064 bv 1 LIG 0.198731 - 37 O5 -2.744 -0.336 13.216 bw 1 LIG -0.355122 - 38 C28 -2.213 0.646 12.346 bx 1 LIG 0.068683 - 39 H1 -5.336 -3.255 13.586 by 1 LIG 0.052302 - 40 H2 -3.784 -4.089 13.556 bz 1 LIG 0.052302 - 41 H3 -4.010 -2.584 12.640 cb 1 LIG 0.052302 - 42 H4 -2.208 -3.664 16.253 ci 1 LIG 0.154414 - 43 H5 0.198 -3.213 16.494 cj 1 LIG 0.189208 - 44 H6 2.005 -1.972 16.035 ck 1 LIG 0.355821 - 45 H7 5.175 1.943 13.329 cm 1 LIG 0.111387 - 46 H8 6.778 0.975 15.277 cn 1 LIG 0.143763 - 47 H9 6.243 -0.827 17.333 ct 1 LIG 0.137652 - 48 H10 4.609 2.361 11.229 cw 1 LIG 0.157028 - 49 H11 3.825 3.800 9.386 da 1 LIG 0.140734 - 50 H12 1.437 4.409 9.213 db 1 LIG 0.161574 - 51 H13 0.608 2.178 12.788 dc 1 LIG 0.136613 - 52 H14 -0.628 3.927 12.969 dd 1 LIG 0.287905 - 53 H15 -3.273 3.773 10.391 de 1 LIG 0.140391 - 54 H16 -5.474 4.796 10.633 df 1 LIG 0.158801 - 55 H17 -4.282 6.517 14.393 dg 1 LIG 0.158801 - 56 H18 -2.039 5.491 14.142 dh 1 LIG 0.140391 - 57 H19 -0.113 -0.018 13.631 di 1 LIG 0.146510 - 58 H20 -3.033 1.072 11.765 dj 1 LIG 0.052495 - 59 H21 -1.495 0.221 11.644 dk 1 LIG 0.052495 - 60 H22 -1.759 1.451 12.919 dl 1 LIG 0.052495 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264995/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3264995/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3264995/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3264995/vacuum_gaff.frcmod deleted file mode 100644 index afa52fd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/vacuum_gaff.frcmod +++ /dev/null @@ -1,470 +0,0 @@ -Force Field parameters of VCLOZUGEZMWXFF-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 15.999 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 272.700 1.491 -bo-bp 378.600 1.398 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 652.600 1.218 -bu-bv 378.600 1.398 -bu-di 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dj 375.900 1.097 -bx-dk 375.900 1.097 -bx-dl 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-di 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 66.400 120.330 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dg 48.700 119.880 -bn-bq-bs 86.200 122.600 -bn-bq-bt 86.200 122.600 -bo-bn-bq 66.400 120.330 -bo-bp-dh 48.700 119.880 -bp-bo-dg 48.700 119.880 -bs-bq-bt 118.800 130.250 -bu-bv-bw 87.300 119.200 -bv-bu-di 48.700 119.880 -bv-bw-bx 66.100 117.960 -bw-bx-dj 62.400 109.780 -bw-bx-dk 62.400 109.780 -bw-bx-dl 62.400 109.780 -by-aa-bz 38.800 108.460 -by-aa-cb 38.800 108.460 -bz-aa-cb 38.800 108.460 -dj-bx-dk 38.800 108.460 -dj-bx-dl 38.800 108.460 -dk-bx-dl 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bu-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ci 1.100000 180.000 2.0 -ae-ah-af-cj 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cm 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-cw 1.100000 180.000 2.0 -az-bc-bb-da 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dc 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-de 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-dg 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bn-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-di 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.71069 0.14630 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264995/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3264995/vacuum_stxat.mol2 deleted file mode 100644 index 55b403a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/vacuum_stxat.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -LIG -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.566 c3 1 LIG 0.068901 - 2 O1 -3.873 -2.359 14.711 os 1 LIG -0.360640 - 3 C2 -2.525 -2.110 14.813 ca 1 LIG 0.187223 - 4 C3 -1.750 -2.874 15.675 ca 1 LIG -0.222698 - 5 C4 -0.391 -2.618 15.809 ca 1 LIG -0.225365 - 6 C5 0.223 -1.591 15.087 ca 1 LIG 0.270907 - 7 N1 1.608 -1.371 15.323 nu 1 LIG -0.547710 - 8 C6 2.532 -0.441 14.775 cc 1 LIG 0.420408 - 9 N2 2.166 0.396 13.756 nd 1 LIG -0.555512 - 10 C7 3.112 1.237 13.230 cd 1 LIG 0.217315 - 11 C8 4.413 1.274 13.703 cc 1 LIG -0.135045 - 12 N3 4.745 0.489 14.760 na 1 LIG 0.072500 - 13 C9 5.898 0.384 15.484 cc 1 LIG -0.165044 - 14 C10 5.600 -0.541 16.516 cd 1 LIG 0.026994 - 15 N4 4.386 -1.054 16.363 nd 1 LIG -0.527719 - 16 C11 3.837 -0.392 15.329 cc 1 LIG 0.164023 - 17 C12 2.655 2.142 12.133 ca 1 LIG 0.097520 - 18 C13 3.565 2.631 11.172 ca 1 LIG -0.186614 - 19 C14 3.122 3.439 10.125 ca 1 LIG -0.137014 - 20 C15 1.776 3.778 10.026 ca 1 LIG -0.179476 - 21 C16 0.868 3.339 10.998 ca 1 LIG 0.016700 - 22 C17 1.309 2.524 12.044 ca 1 LIG -0.250298 - 23 C18 -0.577 3.762 10.913 c 1 LIG 0.662981 - 24 O2 -1.111 3.932 9.816 o 1 LIG -0.590126 - 25 N5 -1.179 4.003 12.123 ns 1 LIG -0.495220 - 26 C19 -2.494 4.571 12.243 ca 1 LIG 0.193680 - 27 C20 -3.473 4.374 11.255 ca 1 LIG -0.216019 - 28 C21 -4.728 4.950 11.398 ca 1 LIG -0.183666 - 29 C22 -5.031 5.726 12.525 ca 1 LIG 0.011028 - 30 C23 -4.056 5.917 13.517 ca 1 LIG -0.183666 - 31 C24 -2.791 5.337 13.377 ca 1 LIG -0.216019 - 32 C25 -6.394 6.344 12.668 c 1 LIG 1.150910 - 33 O3 -7.218 6.126 11.748 o 1 LIG -0.915697 - 34 O4 -6.607 7.028 13.697 o 1 LIG -0.915697 - 35 C26 -0.554 -0.814 14.196 ca 1 LIG -0.299521 - 36 C27 -1.940 -1.081 14.064 ca 1 LIG 0.198731 - 37 O5 -2.744 -0.336 13.216 os 1 LIG -0.355122 - 38 C28 -2.213 0.646 12.346 c3 1 LIG 0.068683 - 39 H1 -5.336 -3.255 13.586 h1 1 LIG 0.052302 - 40 H2 -3.784 -4.089 13.556 h1 1 LIG 0.052302 - 41 H3 -4.010 -2.584 12.640 h1 1 LIG 0.052302 - 42 H4 -2.208 -3.664 16.253 ha 1 LIG 0.154414 - 43 H5 0.198 -3.213 16.494 ha 1 LIG 0.189208 - 44 H6 2.005 -1.972 16.035 hn 1 LIG 0.355821 - 45 H7 5.175 1.943 13.329 h4 1 LIG 0.111387 - 46 H8 6.778 0.975 15.277 h4 1 LIG 0.143763 - 47 H9 6.243 -0.827 17.333 h4 1 LIG 0.137652 - 48 H10 4.609 2.361 11.229 ha 1 LIG 0.157028 - 49 H11 3.825 3.800 9.386 ha 1 LIG 0.140734 - 50 H12 1.437 4.409 9.213 ha 1 LIG 0.161574 - 51 H13 0.608 2.178 12.788 ha 1 LIG 0.136613 - 52 H14 -0.628 3.927 12.969 hn 1 LIG 0.287905 - 53 H15 -3.273 3.773 10.391 ha 1 LIG 0.140391 - 54 H16 -5.474 4.796 10.633 ha 1 LIG 0.158801 - 55 H17 -4.282 6.517 14.393 ha 1 LIG 0.158801 - 56 H18 -2.039 5.491 14.142 ha 1 LIG 0.140391 - 57 H19 -0.113 -0.018 13.631 ha 1 LIG 0.146510 - 58 H20 -3.033 1.072 11.765 h1 1 LIG 0.052495 - 59 H21 -1.495 0.221 11.644 h1 1 LIG 0.052495 - 60 H22 -1.759 1.451 12.919 h1 1 LIG 0.052495 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264995/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3264995/vacuum_sybyl.mol2 deleted file mode 100644 index 20c0e61..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264995/vacuum_sybyl.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -LIG -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.566 C.aa 1 LIG 0.068901 - 2 O1 -3.873 -2.359 14.711 O.ab 1 LIG -0.360640 - 3 C2 -2.525 -2.110 14.813 C.ad 1 LIG 0.187223 - 4 C3 -1.750 -2.874 15.675 C.ae 1 LIG -0.222698 - 5 C4 -0.391 -2.618 15.809 C.af 1 LIG -0.225365 - 6 C5 0.223 -1.591 15.087 C.ah 1 LIG 0.270907 - 7 N1 1.608 -1.371 15.323 N.ai 1 LIG -0.547710 - 8 C6 2.532 -0.441 14.775 C.aj 1 LIG 0.420408 - 9 N2 2.166 0.396 13.756 N.ak 1 LIG -0.555512 - 10 C7 3.112 1.237 13.230 C.an 1 LIG 0.217315 - 11 C8 4.413 1.274 13.703 C.ao 1 LIG -0.135045 - 12 N3 4.745 0.489 14.760 N.ap 1 LIG 0.072500 - 13 C9 5.898 0.384 15.484 C.aq 1 LIG -0.165044 - 14 C10 5.600 -0.541 16.516 C.av 1 LIG 0.026994 - 15 N4 4.386 -1.054 16.363 N.aw 1 LIG -0.527719 - 16 C11 3.837 -0.392 15.329 C.ax 1 LIG 0.164023 - 17 C12 2.655 2.142 12.133 C.ay 1 LIG 0.097520 - 18 C13 3.565 2.631 11.172 C.az 1 LIG -0.186614 - 19 C14 3.122 3.439 10.125 C.bb 1 LIG -0.137014 - 20 C15 1.776 3.778 10.026 C.bc 1 LIG -0.179476 - 21 C16 0.868 3.339 10.998 C.bd 1 LIG 0.016700 - 22 C17 1.309 2.524 12.044 C.bf 1 LIG -0.250298 - 23 C18 -0.577 3.762 10.913 C.bg 1 LIG 0.662981 - 24 O2 -1.111 3.932 9.816 O.bh 1 LIG -0.590126 - 25 N5 -1.179 4.003 12.123 N.bj 1 LIG -0.495220 - 26 C19 -2.494 4.571 12.243 C.bk 1 LIG 0.193680 - 27 C20 -3.473 4.374 11.255 C.bl 1 LIG -0.216019 - 28 C21 -4.728 4.950 11.398 C.bm 1 LIG -0.183666 - 29 C22 -5.031 5.726 12.525 C.bn 1 LIG 0.011028 - 30 C23 -4.056 5.917 13.517 C.bo 1 LIG -0.183666 - 31 C24 -2.791 5.337 13.377 C.bp 1 LIG -0.216019 - 32 C25 -6.394 6.344 12.668 C.bq 1 LIG 1.150910 - 33 O3 -7.218 6.126 11.748 O.bs 1 LIG -0.915697 - 34 O4 -6.607 7.028 13.697 O.bt 1 LIG -0.915697 - 35 C26 -0.554 -0.814 14.196 C.bu 1 LIG -0.299521 - 36 C27 -1.940 -1.081 14.064 C.bv 1 LIG 0.198731 - 37 O5 -2.744 -0.336 13.216 O.bw 1 LIG -0.355122 - 38 C28 -2.213 0.646 12.346 C.bx 1 LIG 0.068683 - 39 H1 -5.336 -3.255 13.586 H.by 1 LIG 0.052302 - 40 H2 -3.784 -4.089 13.556 H.bz 1 LIG 0.052302 - 41 H3 -4.010 -2.584 12.640 H.cb 1 LIG 0.052302 - 42 H4 -2.208 -3.664 16.253 H.ci 1 LIG 0.154414 - 43 H5 0.198 -3.213 16.494 H.cj 1 LIG 0.189208 - 44 H6 2.005 -1.972 16.035 H.ck 1 LIG 0.355821 - 45 H7 5.175 1.943 13.329 H.cm 1 LIG 0.111387 - 46 H8 6.778 0.975 15.277 H.cn 1 LIG 0.143763 - 47 H9 6.243 -0.827 17.333 H.ct 1 LIG 0.137652 - 48 H10 4.609 2.361 11.229 H.cw 1 LIG 0.157028 - 49 H11 3.825 3.800 9.386 H.da 1 LIG 0.140734 - 50 H12 1.437 4.409 9.213 H.db 1 LIG 0.161574 - 51 H13 0.608 2.178 12.788 H.dc 1 LIG 0.136613 - 52 H14 -0.628 3.927 12.969 H.dd 1 LIG 0.287905 - 53 H15 -3.273 3.773 10.391 H.de 1 LIG 0.140391 - 54 H16 -5.474 4.796 10.633 H.df 1 LIG 0.158801 - 55 H17 -4.282 6.517 14.393 H.dg 1 LIG 0.158801 - 56 H18 -2.039 5.491 14.142 H.dh 1 LIG 0.140391 - 57 H19 -0.113 -0.018 13.631 H.di 1 LIG 0.146510 - 58 H20 -3.033 1.072 11.765 H.dj 1 LIG 0.052495 - 59 H21 -1.495 0.221 11.644 H.dk 1 LIG 0.052495 - 60 H22 -1.759 1.451 12.919 H.dl 1 LIG 0.052495 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264996/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3264996/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3264996/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3264996/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3264996/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3264996/L2.frcmod deleted file mode 100644 index 039a9ec..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/L2.frcmod +++ /dev/null @@ -1,495 +0,0 @@ -Force Field parameters of YOPAYVFARYKQBD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 15.999 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 15.999 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 12.011 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 15.999 -bq 12.011 -bs 12.011 -bt 15.999 -bu 12.011 -bv 12.011 -bw 14.007 -bx 12.011 -by 12.011 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -ab-ad 372.900 1.358 -ad-ae 652.600 1.218 -ad-af 272.700 1.491 -af-ah 378.600 1.398 -af-by 378.600 1.398 -ah-ai 378.600 1.398 -ah-cj 395.700 1.086 -ai-aj 378.600 1.398 -ai-ck 395.700 1.086 -aj-ak 315.200 1.412 -aj-bx 378.600 1.398 -ak-an 356.200 1.379 -ak-cm 527.300 1.013 -an-ao 652.600 1.218 -an-ap 272.700 1.491 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-cn 395.700 1.086 -av-aw 378.600 1.398 -av-ct 395.700 1.086 -aw-ax 378.600 1.398 -aw-cw 395.700 1.086 -ax-ay 378.600 1.398 -ax-az 308.200 1.456 -ay-da 395.700 1.086 -az-bb 416.100 1.373 -az-bw 369.100 1.369 -bb-bc 354.500 1.380 -bb-db 403.900 1.082 -bc-bd 354.500 1.380 -bc-bh 354.500 1.380 -bd-bf 416.100 1.373 -bd-dc 403.900 1.082 -bf-bg 369.100 1.369 -bf-dd 403.900 1.082 -bg-bh 450.700 1.317 -bh-bj 416.100 1.373 -bj-bk 363.500 1.373 -bj-bw 450.700 1.317 -bk-bl 347.100 1.386 -bk-de 529.500 1.012 -bl-bm 378.600 1.398 -bl-bv 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-dg 395.700 1.086 -bo-bp 357.500 1.370 -bo-bs 378.600 1.398 -bp-bq 284.800 1.432 -bq-dh 375.900 1.097 -bq-di 375.900 1.097 -bq-dj 375.900 1.097 -bs-bt 357.500 1.370 -bs-bv 378.600 1.398 -bt-bu 284.800 1.432 -bu-dk 375.900 1.097 -bu-dl 375.900 1.097 -bu-dm 375.900 1.097 -bv-dn 395.700 1.086 -bx-by 378.600 1.398 -bx-do 395.700 1.086 -by-dp 395.700 1.086 - -ANGLE -aa-ab-ad 66.900 115.980 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-ad-ae 114.800 123.250 -ab-ad-af 87.000 112.440 -ad-af-ah 66.400 120.330 -ad-af-by 66.400 120.330 -ae-ad-af 86.200 122.600 -af-ah-ai 68.800 120.020 -af-ah-cj 48.700 119.880 -af-by-bx 68.800 120.020 -af-by-dp 48.700 119.880 -ah-af-by 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-ck 48.700 119.880 -ai-ah-cj 48.700 119.880 -ai-aj-ak 85.600 120.190 -ai-aj-bx 68.800 120.020 -aj-ai-ck 48.700 119.880 -aj-ak-an 65.700 123.710 -aj-ak-cm 48.000 116.000 -aj-bx-by 68.800 120.020 -aj-bx-do 48.700 119.880 -ak-aj-bx 85.600 120.190 -ak-an-ao 113.800 123.050 -ak-an-ap 85.400 115.250 -an-ak-cm 48.700 117.550 -an-ap-aq 66.400 120.330 -an-ap-ay 66.400 120.330 -ao-an-ap 86.200 122.600 -ap-aq-av 68.800 120.020 -ap-aq-cn 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-da 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-ct 48.700 119.880 -av-aq-cn 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-cw 48.700 119.880 -aw-av-ct 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-az 67.100 120.790 -ax-aw-cw 48.700 119.880 -ax-ay-da 48.700 119.880 -ax-az-bb 69.800 113.510 -ax-az-bw 84.900 120.590 -ay-ax-az 67.100 120.790 -az-bb-bc 92.700 106.990 -az-bb-db 47.800 128.480 -az-bw-bj 73.900 105.490 -bb-az-bw 91.100 111.650 -bb-bc-bd 65.300 128.010 -bb-bc-bh 65.300 128.010 -bc-bb-db 61.500 120.530 -bc-bd-bf 92.700 106.990 -bc-bd-dc 61.500 120.530 -bc-bh-bg 115.500 112.220 -bc-bh-bj 92.700 106.990 -bd-bc-bh 70.500 109.900 -bd-bf-bg 91.100 111.650 -bd-bf-dd 47.800 128.480 -bf-bd-dc 47.800 128.480 -bf-bg-bh 73.900 105.490 -bg-bf-dd 61.700 121.140 -bg-bh-bj 88.100 123.820 -bh-bj-bk 86.300 123.840 -bh-bj-bw 88.100 123.820 -bj-bk-bl 64.900 129.800 -bj-bk-de 49.300 115.630 -bk-bj-bw 111.700 120.650 -bk-bl-bm 86.200 120.950 -bk-bl-bv 86.200 120.950 -bl-bk-de 48.800 116.070 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bl-bv-bs 68.800 120.020 -bl-bv-dn 48.700 119.880 -bm-bl-bv 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dg 48.700 119.880 -bn-bm-df 48.700 119.880 -bn-bo-bp 87.300 119.200 -bn-bo-bs 68.800 120.020 -bo-bn-dg 48.700 119.880 -bo-bp-bq 66.100 117.960 -bo-bs-bt 87.300 119.200 -bo-bs-bv 68.800 120.020 -bp-bo-bs 87.300 119.200 -bp-bq-dh 62.400 109.780 -bp-bq-di 62.400 109.780 -bp-bq-dj 62.400 109.780 -bs-bt-bu 66.100 117.960 -bs-bv-dn 48.700 119.880 -bt-bs-bv 87.300 119.200 -bt-bu-dk 62.400 109.780 -bt-bu-dl 62.400 109.780 -bt-bu-dm 62.400 109.780 -bx-by-dp 48.700 119.880 -by-bx-do 48.700 119.880 -bz-aa-cb 38.800 108.460 -bz-aa-ci 38.800 108.460 -cb-aa-ci 38.800 108.460 -dh-bq-di 38.800 108.460 -dh-bq-dj 38.800 108.460 -di-bq-dj 38.800 108.460 -dk-bu-dl 38.800 108.460 -dk-bu-dm 38.800 108.460 -dl-bu-dm 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.685000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-by 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-by-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-by 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-by-bx-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-by-bx-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-by-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bx-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bx-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bx-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-aq 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-ay 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bx 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-ay 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-an-ak-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-az-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-az-bb-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-az-bw-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-az-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ax-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ax-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bw-bj-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bw-bj-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bw-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bv-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bv-bs-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bv-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bv-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dh 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-di 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bs-bt-bu 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bs-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-bs 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-bs-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bl-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bj-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aj-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aj-ak-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-af-ah-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ah-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bd-bf-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -do-bx-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -ad-ah-af-by 1.100000 180.000 2.0 -af-ai-ah-cj 1.100000 180.000 2.0 -ah-aj-ai-ck 1.100000 180.000 2.0 -ai-ak-aj-bx 1.100000 180.000 2.0 -ak-ao-an-ap 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -av-ax-aw-cw 1.100000 180.000 2.0 -aw-ay-ax-az 1.100000 180.000 2.0 -ap-ax-ay-da 1.100000 180.000 2.0 -ax-bb-az-bw 1.100000 180.000 2.0 -az-bc-bb-db 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-dc 1.100000 180.000 2.0 -bd-bg-bf-dd 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -bh-bk-bj-bw 1.100000 180.000 2.0 -bk-bm-bl-bv 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-dg 1.100000 180.000 2.0 -bn-bp-bo-bs 1.100000 180.000 2.0 -bo-bt-bs-bv 1.100000 180.000 2.0 -bl-bs-bv-dn 1.100000 180.000 2.0 -aj-by-bx-do 1.100000 180.000 2.0 -af-bx-by-dp 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.83522 0.11740 -an 1.86059 0.09880 -ao 1.71069 0.14630 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.84027 0.15450 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.77130 0.07260 -bq 1.90689 0.10780 -bs 1.86059 0.09880 -bt 1.77130 0.07260 -bu 1.90689 0.10780 -bv 1.86059 0.09880 -bw 1.89931 0.09410 -bx 1.86059 0.09880 -by 1.86059 0.09880 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.42350 0.01610 -dc 1.42350 0.01610 -dd 1.42350 0.01610 -de 0.62100 0.01000 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 -dm 1.35930 0.02080 -dn 1.47351 0.01610 -do 1.47351 0.01610 -dp 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3264996/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3264996/L2.mol2 deleted file mode 100644 index 9530c4b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/L2.mol2 +++ /dev/null @@ -1,141 +0,0 @@ -@MOLECULE -L2 -64 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 -8.452 6.185 12.289 aa 1 L2 0.063362 - 2 O1 -7.180 5.705 12.054 ab 1 L2 -0.440326 - 3 C2 -6.330 6.288 12.936 ad 1 L2 0.735338 - 4 O2 -6.690 7.101 13.780 ae 1 L2 -0.609203 - 5 C3 -4.939 5.779 12.697 af 1 L2 0.004094 - 6 C4 -4.703 4.851 11.689 ah 1 L2 -0.177777 - 7 C5 -3.415 4.378 11.467 ai 1 L2 -0.207546 - 8 C6 -2.363 4.834 12.253 aj 1 L2 0.219215 - 9 N1 -1.010 4.338 12.020 ak 1 L2 -0.491916 - 10 C7 -0.578 3.765 10.896 an 1 L2 0.702954 - 11 O3 -1.298 3.593 9.916 ao 1 L2 -0.599622 - 12 C8 0.866 3.371 10.989 ap 1 L2 0.012707 - 13 C9 1.788 3.808 10.032 aq 1 L2 -0.174693 - 14 C10 3.129 3.450 10.128 av 1 L2 -0.132197 - 15 C11 3.557 2.628 11.167 aw 1 L2 -0.179588 - 16 C12 2.656 2.156 12.134 ax 1 L2 0.115054 - 17 C13 1.314 2.558 12.042 ay 1 L2 -0.248802 - 18 C14 3.123 1.241 13.218 az 1 L2 0.210049 - 19 C15 4.421 1.304 13.717 bb 1 L2 -0.117769 - 20 N2 4.748 0.492 14.765 bc 1 L2 0.063741 - 21 C16 5.890 0.384 15.504 bd 1 L2 -0.163419 - 22 C17 5.572 -0.509 16.518 bf 1 L2 0.031727 - 23 N3 4.382 -1.054 16.392 bg 1 L2 -0.514178 - 24 C18 3.833 -0.417 15.325 bh 1 L2 0.173447 - 25 C19 2.545 -0.469 14.754 bj 1 L2 0.446876 - 26 N4 1.593 -1.349 15.306 bk 1 L2 -0.565235 - 27 C20 0.222 -1.583 15.089 bl 1 L2 0.271394 - 28 C21 -0.386 -2.611 15.815 bm 1 L2 -0.224923 - 29 C22 -1.750 -2.867 15.680 bn 1 L2 -0.222142 - 30 C23 -2.526 -2.106 14.805 bo 1 L2 0.192353 - 31 O4 -3.874 -2.353 14.717 bp 1 L2 -0.351754 - 32 C24 -4.255 -3.103 13.571 bq 1 L2 0.064568 - 33 C25 -1.939 -1.076 14.058 bs 1 L2 0.201984 - 34 O5 -2.699 -0.305 13.202 bt 1 L2 -0.347612 - 35 C26 -2.002 0.675 12.525 bu 1 L2 0.064142 - 36 C27 -0.566 -0.826 14.211 bv 1 L2 -0.297053 - 37 N5 2.218 0.355 13.719 bw 1 L2 -0.553195 - 38 C28 -2.599 5.762 13.260 bx 1 L2 -0.207546 - 39 C29 -3.887 6.234 13.482 by 1 L2 -0.177777 - 40 H1 -9.149 5.726 11.588 bz 1 L2 0.067062 - 41 H2 -8.463 7.267 12.156 cb 1 L2 0.067062 - 42 H3 -8.750 5.942 13.309 ci 1 L2 0.067062 - 43 H4 -5.523 4.496 11.077 cj 1 L2 0.170193 - 44 H5 -3.232 3.656 10.683 ck 1 L2 0.170574 - 45 H6 -0.454 4.499 12.847 cm 1 L2 0.302414 - 46 H7 1.456 4.435 9.217 cn 1 L2 0.169275 - 47 H8 3.834 3.794 9.384 ct 1 L2 0.154913 - 48 H9 4.593 2.331 11.200 cw 1 L2 0.169614 - 49 H10 0.605 2.213 12.781 da 1 L2 0.137789 - 50 H11 5.170 2.003 13.372 db 1 L2 0.115843 - 51 H12 6.766 0.974 15.290 dc 1 L2 0.149780 - 52 H13 6.209 -0.833 17.330 dd 1 L2 0.150901 - 53 H14 2.025 -1.885 16.048 de 1 L2 0.363969 - 54 H15 0.191 -3.210 16.503 df 1 L2 0.186431 - 55 H16 -2.210 -3.653 16.261 dg 1 L2 0.157370 - 56 H17 -5.331 -3.280 13.589 dh 1 L2 0.056164 - 57 H18 -3.753 -4.071 13.551 di 1 L2 0.056164 - 58 H19 -4.018 -2.568 12.650 dj 1 L2 0.056164 - 59 H20 -2.685 1.226 11.879 dk 1 L2 0.056644 - 60 H21 -1.222 0.213 11.920 dl 1 L2 0.056644 - 61 H22 -1.548 1.359 13.242 dm 1 L2 0.056644 - 62 H23 -0.155 -0.017 13.634 dn 1 L2 0.151826 - 63 H24 -1.780 6.116 13.872 do 1 L2 0.170574 - 64 H25 -4.071 6.957 14.266 dp 1 L2 0.170193 -@BOND - 1 1 2 1 - 2 1 40 1 - 3 1 41 1 - 4 1 42 1 - 5 2 3 1 - 6 3 4 2 - 7 3 5 1 - 8 5 6 2 - 9 5 39 1 - 10 6 7 1 - 11 6 43 1 - 12 7 8 2 - 13 7 44 1 - 14 8 9 1 - 15 8 38 1 - 16 9 10 1 - 17 9 45 1 - 18 10 11 2 - 19 10 12 1 - 20 12 13 2 - 21 12 17 1 - 22 13 14 1 - 23 13 46 1 - 24 14 15 2 - 25 14 47 1 - 26 15 16 1 - 27 15 48 1 - 28 16 17 2 - 29 16 18 1 - 30 17 49 1 - 31 18 19 2 - 32 18 37 1 - 33 19 20 1 - 34 19 50 1 - 35 20 21 1 - 36 20 24 1 - 37 21 22 2 - 38 21 51 1 - 39 22 23 1 - 40 22 52 1 - 41 23 24 2 - 42 24 25 1 - 43 25 26 1 - 44 25 37 2 - 45 26 27 1 - 46 26 53 1 - 47 27 28 2 - 48 27 36 1 - 49 28 29 1 - 50 28 54 1 - 51 29 30 2 - 52 29 55 1 - 53 30 31 1 - 54 30 33 1 - 55 31 32 1 - 56 32 56 1 - 57 32 57 1 - 58 32 58 1 - 59 33 34 1 - 60 33 36 2 - 61 34 35 1 - 62 35 59 1 - 63 35 60 1 - 64 35 61 1 - 65 36 62 1 - 66 38 39 2 - 67 38 63 1 - 68 39 64 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264996/leaprc_header b/atm/syk/input/forcefield/CHEMBL3264996/leaprc_header deleted file mode 100644 index 7871885..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/leaprc_header +++ /dev/null @@ -1,67 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "O" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "N" "sp3" } - { "an" "C" "sp2" } - { "ao" "O" "sp2" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "N" "sp3" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "N" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "N" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "O" "sp3" } - { "bq" "C" "sp3" } - { "bs" "C" "sp2" } - { "bt" "O" "sp3" } - { "bu" "C" "sp3" } - { "bv" "C" "sp2" } - { "bw" "N" "sp2" } - { "bx" "C" "sp2" } - { "by" "C" "sp2" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } - { "dp" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3264996/ligand.ac b/atm/syk/input/forcefield/CHEMBL3264996/ligand.ac deleted file mode 100644 index 8b993e0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/ligand.ac +++ /dev/null @@ -1,134 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H25 C29 N5 O5 -ATOM 1 C1 MOL 1 -8.452 6.185 12.289 0.000000 c3 -ATOM 2 O1 MOL 1 -7.180 5.705 12.054 0.000000 os -ATOM 3 C2 MOL 1 -6.330 6.288 12.936 0.000000 c -ATOM 4 O2 MOL 1 -6.690 7.101 13.780 0.000000 o -ATOM 5 C3 MOL 1 -4.939 5.779 12.697 0.000000 ca -ATOM 6 C4 MOL 1 -4.703 4.851 11.689 0.000000 ca -ATOM 7 C5 MOL 1 -3.415 4.378 11.467 0.000000 ca -ATOM 8 C6 MOL 1 -2.363 4.834 12.253 0.000000 ca -ATOM 9 N1 MOL 1 -1.010 4.338 12.020 0.000000 ns -ATOM 10 C7 MOL 1 -0.578 3.765 10.896 0.000000 c -ATOM 11 O3 MOL 1 -1.298 3.593 9.916 0.000000 o -ATOM 12 C8 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 13 C9 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 14 C10 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 15 C11 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 16 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 17 C13 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 18 C14 MOL 1 3.123 1.241 13.218 0.000000 cc -ATOM 19 C15 MOL 1 4.421 1.304 13.717 0.000000 cd -ATOM 20 N2 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 21 C16 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 22 C17 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 23 N3 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 24 C18 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 25 C19 MOL 1 2.545 -0.469 14.754 0.000000 cd -ATOM 26 N4 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 27 C20 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 28 C21 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 29 C22 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 30 C23 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 31 O4 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 32 C24 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 33 C25 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 34 O5 MOL 1 -2.699 -0.305 13.202 0.000000 os -ATOM 35 C26 MOL 1 -2.002 0.675 12.525 0.000000 c3 -ATOM 36 C27 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 37 N5 MOL 1 2.218 0.355 13.719 0.000000 nc -ATOM 38 C28 MOL 1 -2.599 5.762 13.260 0.000000 ca -ATOM 39 C29 MOL 1 -3.887 6.234 13.482 0.000000 ca -ATOM 40 H1 MOL 1 -9.149 5.726 11.588 0.000000 h1 -ATOM 41 H2 MOL 1 -8.463 7.267 12.156 0.000000 h1 -ATOM 42 H3 MOL 1 -8.750 5.942 13.309 0.000000 h1 -ATOM 43 H4 MOL 1 -5.523 4.496 11.077 0.000000 ha -ATOM 44 H5 MOL 1 -3.232 3.656 10.683 0.000000 ha -ATOM 45 H6 MOL 1 -0.454 4.499 12.847 0.000000 hn -ATOM 46 H7 MOL 1 1.456 4.435 9.217 0.000000 ha -ATOM 47 H8 MOL 1 3.834 3.794 9.384 0.000000 ha -ATOM 48 H9 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 49 H10 MOL 1 0.605 2.213 12.781 0.000000 ha -ATOM 50 H11 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 51 H12 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 52 H13 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 53 H14 MOL 1 2.025 -1.885 16.048 0.000000 hn -ATOM 54 H15 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 55 H16 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 56 H17 MOL 1 -5.331 -3.280 13.589 0.000000 h1 -ATOM 57 H18 MOL 1 -3.753 -4.071 13.551 0.000000 h1 -ATOM 58 H19 MOL 1 -4.018 -2.568 12.650 0.000000 h1 -ATOM 59 H20 MOL 1 -2.685 1.226 11.879 0.000000 h1 -ATOM 60 H21 MOL 1 -1.222 0.213 11.920 0.000000 h1 -ATOM 61 H22 MOL 1 -1.548 1.359 13.242 0.000000 h1 -ATOM 62 H23 MOL 1 -0.155 -0.017 13.634 0.000000 ha -ATOM 63 H24 MOL 1 -1.780 6.116 13.872 0.000000 ha -ATOM 64 H25 MOL 1 -4.071 6.957 14.266 0.000000 ha -BOND 1 1 2 1 C1 O1 -BOND 2 1 40 1 C1 H1 -BOND 3 1 41 1 C1 H2 -BOND 4 1 42 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 2 C2 O2 -BOND 7 3 5 1 C2 C3 -BOND 8 5 6 7 C3 C4 -BOND 9 5 39 8 C3 C29 -BOND 10 6 7 8 C4 C5 -BOND 11 6 43 1 C4 H4 -BOND 12 7 8 7 C5 C6 -BOND 13 7 44 1 C5 H5 -BOND 14 8 9 1 C6 N1 -BOND 15 8 38 8 C6 C28 -BOND 16 9 10 1 N1 C7 -BOND 17 9 45 1 N1 H6 -BOND 18 10 11 2 C7 O3 -BOND 19 10 12 1 C7 C8 -BOND 20 12 13 7 C8 C9 -BOND 21 12 17 8 C8 C13 -BOND 22 13 14 8 C9 C10 -BOND 23 13 46 1 C9 H7 -BOND 24 14 15 7 C10 C11 -BOND 25 14 47 1 C10 H8 -BOND 26 15 16 8 C11 C12 -BOND 27 15 48 1 C11 H9 -BOND 28 16 17 7 C12 C13 -BOND 29 16 18 1 C12 C14 -BOND 30 17 49 1 C13 H10 -BOND 31 18 19 8 C14 C15 -BOND 32 18 37 7 C14 N5 -BOND 33 19 20 7 C15 N2 -BOND 34 19 50 1 C15 H11 -BOND 35 20 21 1 N2 C16 -BOND 36 20 24 7 N2 C18 -BOND 37 21 22 2 C16 C17 -BOND 38 21 51 1 C16 H12 -BOND 39 22 23 1 C17 N3 -BOND 40 22 52 1 C17 H13 -BOND 41 23 24 2 N3 C18 -BOND 42 24 25 7 C18 C19 -BOND 43 25 26 1 C19 N4 -BOND 44 25 37 8 C19 N5 -BOND 45 26 27 1 N4 C20 -BOND 46 26 53 1 N4 H14 -BOND 47 27 28 7 C20 C21 -BOND 48 27 36 8 C20 C27 -BOND 49 28 29 8 C21 C22 -BOND 50 28 54 1 C21 H15 -BOND 51 29 30 7 C22 C23 -BOND 52 29 55 1 C22 H16 -BOND 53 30 31 1 C23 O4 -BOND 54 30 33 8 C23 C25 -BOND 55 31 32 1 O4 C24 -BOND 56 32 56 1 C24 H17 -BOND 57 32 57 1 C24 H18 -BOND 58 32 58 1 C24 H19 -BOND 59 33 34 1 C25 O5 -BOND 60 33 36 7 C25 C27 -BOND 61 34 35 1 O5 C26 -BOND 62 35 59 1 C26 H20 -BOND 63 35 60 1 C26 H21 -BOND 64 35 61 1 C26 H22 -BOND 65 36 62 1 C27 H23 -BOND 66 38 39 7 C28 C29 -BOND 67 38 63 1 C28 H24 -BOND 68 39 64 1 C29 H25 diff --git a/atm/syk/input/forcefield/CHEMBL3264996/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3264996/ligand.stxff deleted file mode 100644 index cafba5f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/ligand.stxff +++ /dev/null @@ -1,179 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c os harmonic 1.358 372.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc nc harmonic 1.369 369.10 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cd nu harmonic 1.373 363.50 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan - -angleterm c os c3 harmonic 115.980 66.900 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm o c os harmonic 123.250 114.800 gaff nan nan -angleterm ca c os harmonic 112.440 87.000 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc nc harmonic 120.590 84.900 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc nc cd harmonic 105.490 73.900 gaff nan nan -angleterm cd cc nc harmonic 111.650 91.100 gaff nan nan -angleterm cc na cd harmonic 128.010 65.300 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm cd cc nd harmonic 123.820 88.100 gaff nan nan -angleterm cc cd nu harmonic 123.840 86.300 gaff nan nan -angleterm cc cd nc harmonic 123.820 88.100 gaff nan nan -angleterm ca nu cd harmonic 129.800 64.900 gaff nan nan -angleterm cd nu hn harmonic 115.630 49.300 gaff nan nan -angleterm nc cd nu harmonic 120.650 111.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm o c os c3 amber -1.4000 2.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca c os c3 amber 0.0000 2.6850 0.0000 0.0000 gaff nan nan -dihedralterm os c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cd cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cd nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cd amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nu cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nc cd nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nc cd nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os c amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan - -improperterm ca o c os amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca cd cc nc amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm cc cc na cd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cd na cc nd amber 1.1 gaff nan nan -improperterm cc nc cd nu amber 1.1 gaff nan nan -improperterm ca cd nu hn amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca ca ca os amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3264996/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3264996/vacuum.frcmod deleted file mode 100644 index 039a9ec..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/vacuum.frcmod +++ /dev/null @@ -1,495 +0,0 @@ -Force Field parameters of YOPAYVFARYKQBD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 15.999 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 15.999 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 12.011 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 15.999 -bq 12.011 -bs 12.011 -bt 15.999 -bu 12.011 -bv 12.011 -bw 14.007 -bx 12.011 -by 12.011 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -ab-ad 372.900 1.358 -ad-ae 652.600 1.218 -ad-af 272.700 1.491 -af-ah 378.600 1.398 -af-by 378.600 1.398 -ah-ai 378.600 1.398 -ah-cj 395.700 1.086 -ai-aj 378.600 1.398 -ai-ck 395.700 1.086 -aj-ak 315.200 1.412 -aj-bx 378.600 1.398 -ak-an 356.200 1.379 -ak-cm 527.300 1.013 -an-ao 652.600 1.218 -an-ap 272.700 1.491 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-cn 395.700 1.086 -av-aw 378.600 1.398 -av-ct 395.700 1.086 -aw-ax 378.600 1.398 -aw-cw 395.700 1.086 -ax-ay 378.600 1.398 -ax-az 308.200 1.456 -ay-da 395.700 1.086 -az-bb 416.100 1.373 -az-bw 369.100 1.369 -bb-bc 354.500 1.380 -bb-db 403.900 1.082 -bc-bd 354.500 1.380 -bc-bh 354.500 1.380 -bd-bf 416.100 1.373 -bd-dc 403.900 1.082 -bf-bg 369.100 1.369 -bf-dd 403.900 1.082 -bg-bh 450.700 1.317 -bh-bj 416.100 1.373 -bj-bk 363.500 1.373 -bj-bw 450.700 1.317 -bk-bl 347.100 1.386 -bk-de 529.500 1.012 -bl-bm 378.600 1.398 -bl-bv 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-dg 395.700 1.086 -bo-bp 357.500 1.370 -bo-bs 378.600 1.398 -bp-bq 284.800 1.432 -bq-dh 375.900 1.097 -bq-di 375.900 1.097 -bq-dj 375.900 1.097 -bs-bt 357.500 1.370 -bs-bv 378.600 1.398 -bt-bu 284.800 1.432 -bu-dk 375.900 1.097 -bu-dl 375.900 1.097 -bu-dm 375.900 1.097 -bv-dn 395.700 1.086 -bx-by 378.600 1.398 -bx-do 395.700 1.086 -by-dp 395.700 1.086 - -ANGLE -aa-ab-ad 66.900 115.980 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-ad-ae 114.800 123.250 -ab-ad-af 87.000 112.440 -ad-af-ah 66.400 120.330 -ad-af-by 66.400 120.330 -ae-ad-af 86.200 122.600 -af-ah-ai 68.800 120.020 -af-ah-cj 48.700 119.880 -af-by-bx 68.800 120.020 -af-by-dp 48.700 119.880 -ah-af-by 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-ck 48.700 119.880 -ai-ah-cj 48.700 119.880 -ai-aj-ak 85.600 120.190 -ai-aj-bx 68.800 120.020 -aj-ai-ck 48.700 119.880 -aj-ak-an 65.700 123.710 -aj-ak-cm 48.000 116.000 -aj-bx-by 68.800 120.020 -aj-bx-do 48.700 119.880 -ak-aj-bx 85.600 120.190 -ak-an-ao 113.800 123.050 -ak-an-ap 85.400 115.250 -an-ak-cm 48.700 117.550 -an-ap-aq 66.400 120.330 -an-ap-ay 66.400 120.330 -ao-an-ap 86.200 122.600 -ap-aq-av 68.800 120.020 -ap-aq-cn 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-da 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-ct 48.700 119.880 -av-aq-cn 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-cw 48.700 119.880 -aw-av-ct 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-az 67.100 120.790 -ax-aw-cw 48.700 119.880 -ax-ay-da 48.700 119.880 -ax-az-bb 69.800 113.510 -ax-az-bw 84.900 120.590 -ay-ax-az 67.100 120.790 -az-bb-bc 92.700 106.990 -az-bb-db 47.800 128.480 -az-bw-bj 73.900 105.490 -bb-az-bw 91.100 111.650 -bb-bc-bd 65.300 128.010 -bb-bc-bh 65.300 128.010 -bc-bb-db 61.500 120.530 -bc-bd-bf 92.700 106.990 -bc-bd-dc 61.500 120.530 -bc-bh-bg 115.500 112.220 -bc-bh-bj 92.700 106.990 -bd-bc-bh 70.500 109.900 -bd-bf-bg 91.100 111.650 -bd-bf-dd 47.800 128.480 -bf-bd-dc 47.800 128.480 -bf-bg-bh 73.900 105.490 -bg-bf-dd 61.700 121.140 -bg-bh-bj 88.100 123.820 -bh-bj-bk 86.300 123.840 -bh-bj-bw 88.100 123.820 -bj-bk-bl 64.900 129.800 -bj-bk-de 49.300 115.630 -bk-bj-bw 111.700 120.650 -bk-bl-bm 86.200 120.950 -bk-bl-bv 86.200 120.950 -bl-bk-de 48.800 116.070 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bl-bv-bs 68.800 120.020 -bl-bv-dn 48.700 119.880 -bm-bl-bv 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dg 48.700 119.880 -bn-bm-df 48.700 119.880 -bn-bo-bp 87.300 119.200 -bn-bo-bs 68.800 120.020 -bo-bn-dg 48.700 119.880 -bo-bp-bq 66.100 117.960 -bo-bs-bt 87.300 119.200 -bo-bs-bv 68.800 120.020 -bp-bo-bs 87.300 119.200 -bp-bq-dh 62.400 109.780 -bp-bq-di 62.400 109.780 -bp-bq-dj 62.400 109.780 -bs-bt-bu 66.100 117.960 -bs-bv-dn 48.700 119.880 -bt-bs-bv 87.300 119.200 -bt-bu-dk 62.400 109.780 -bt-bu-dl 62.400 109.780 -bt-bu-dm 62.400 109.780 -bx-by-dp 48.700 119.880 -by-bx-do 48.700 119.880 -bz-aa-cb 38.800 108.460 -bz-aa-ci 38.800 108.460 -cb-aa-ci 38.800 108.460 -dh-bq-di 38.800 108.460 -dh-bq-dj 38.800 108.460 -di-bq-dj 38.800 108.460 -dk-bu-dl 38.800 108.460 -dk-bu-dm 38.800 108.460 -dl-bu-dm 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.685000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-by 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-by-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-by 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-by-bx-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-by-bx-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-by-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bx-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bx-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bx-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-aq 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-ay 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bx 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-ay 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-an-ak-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-az-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-az-bb-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-az-bw-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-az-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ax-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ax-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bw-bj-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bw-bj-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bw-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bv-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bv-bs-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bv-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bv-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dh 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-di 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bs-bt-bu 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bs-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-bs 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-bs-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bl-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bj-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aj-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aj-ak-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-af-ah-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ah-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bd-bf-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -do-bx-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -ad-ah-af-by 1.100000 180.000 2.0 -af-ai-ah-cj 1.100000 180.000 2.0 -ah-aj-ai-ck 1.100000 180.000 2.0 -ai-ak-aj-bx 1.100000 180.000 2.0 -ak-ao-an-ap 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -av-ax-aw-cw 1.100000 180.000 2.0 -aw-ay-ax-az 1.100000 180.000 2.0 -ap-ax-ay-da 1.100000 180.000 2.0 -ax-bb-az-bw 1.100000 180.000 2.0 -az-bc-bb-db 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-dc 1.100000 180.000 2.0 -bd-bg-bf-dd 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -bh-bk-bj-bw 1.100000 180.000 2.0 -bk-bm-bl-bv 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-dg 1.100000 180.000 2.0 -bn-bp-bo-bs 1.100000 180.000 2.0 -bo-bt-bs-bv 1.100000 180.000 2.0 -bl-bs-bv-dn 1.100000 180.000 2.0 -aj-by-bx-do 1.100000 180.000 2.0 -af-bx-by-dp 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.83522 0.11740 -an 1.86059 0.09880 -ao 1.71069 0.14630 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.84027 0.15450 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.77130 0.07260 -bq 1.90689 0.10780 -bs 1.86059 0.09880 -bt 1.77130 0.07260 -bu 1.90689 0.10780 -bv 1.86059 0.09880 -bw 1.89931 0.09410 -bx 1.86059 0.09880 -by 1.86059 0.09880 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.42350 0.01610 -dc 1.42350 0.01610 -dd 1.42350 0.01610 -de 0.62100 0.01000 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 -dm 1.35930 0.02080 -dn 1.47351 0.01610 -do 1.47351 0.01610 -dp 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3264996/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3264996/vacuum.mol2 deleted file mode 100644 index e297546..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/vacuum.mol2 +++ /dev/null @@ -1,141 +0,0 @@ -@MOLECULE -LIG -64 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 -8.452 6.185 12.289 aa 1 LIG 0.063362 - 2 O1 -7.180 5.705 12.054 ab 1 LIG -0.440326 - 3 C2 -6.330 6.288 12.936 ad 1 LIG 0.735338 - 4 O2 -6.690 7.101 13.780 ae 1 LIG -0.609203 - 5 C3 -4.939 5.779 12.697 af 1 LIG 0.004094 - 6 C4 -4.703 4.851 11.689 ah 1 LIG -0.177777 - 7 C5 -3.415 4.378 11.467 ai 1 LIG -0.207546 - 8 C6 -2.363 4.834 12.253 aj 1 LIG 0.219215 - 9 N1 -1.010 4.338 12.020 ak 1 LIG -0.491916 - 10 C7 -0.578 3.765 10.896 an 1 LIG 0.702954 - 11 O3 -1.298 3.593 9.916 ao 1 LIG -0.599622 - 12 C8 0.866 3.371 10.989 ap 1 LIG 0.012707 - 13 C9 1.788 3.808 10.032 aq 1 LIG -0.174693 - 14 C10 3.129 3.450 10.128 av 1 LIG -0.132197 - 15 C11 3.557 2.628 11.167 aw 1 LIG -0.179588 - 16 C12 2.656 2.156 12.134 ax 1 LIG 0.115054 - 17 C13 1.314 2.558 12.042 ay 1 LIG -0.248802 - 18 C14 3.123 1.241 13.218 az 1 LIG 0.210049 - 19 C15 4.421 1.304 13.717 bb 1 LIG -0.117769 - 20 N2 4.748 0.492 14.765 bc 1 LIG 0.063741 - 21 C16 5.890 0.384 15.504 bd 1 LIG -0.163419 - 22 C17 5.572 -0.509 16.518 bf 1 LIG 0.031727 - 23 N3 4.382 -1.054 16.392 bg 1 LIG -0.514178 - 24 C18 3.833 -0.417 15.325 bh 1 LIG 0.173447 - 25 C19 2.545 -0.469 14.754 bj 1 LIG 0.446876 - 26 N4 1.593 -1.349 15.306 bk 1 LIG -0.565235 - 27 C20 0.222 -1.583 15.089 bl 1 LIG 0.271394 - 28 C21 -0.386 -2.611 15.815 bm 1 LIG -0.224923 - 29 C22 -1.750 -2.867 15.680 bn 1 LIG -0.222142 - 30 C23 -2.526 -2.106 14.805 bo 1 LIG 0.192353 - 31 O4 -3.874 -2.353 14.717 bp 1 LIG -0.351754 - 32 C24 -4.255 -3.103 13.571 bq 1 LIG 0.064568 - 33 C25 -1.939 -1.076 14.058 bs 1 LIG 0.201984 - 34 O5 -2.699 -0.305 13.202 bt 1 LIG -0.347612 - 35 C26 -2.002 0.675 12.525 bu 1 LIG 0.064142 - 36 C27 -0.566 -0.826 14.211 bv 1 LIG -0.297053 - 37 N5 2.218 0.355 13.719 bw 1 LIG -0.553195 - 38 C28 -2.599 5.762 13.260 bx 1 LIG -0.207546 - 39 C29 -3.887 6.234 13.482 by 1 LIG -0.177777 - 40 H1 -9.149 5.726 11.588 bz 1 LIG 0.067062 - 41 H2 -8.463 7.267 12.156 cb 1 LIG 0.067062 - 42 H3 -8.750 5.942 13.309 ci 1 LIG 0.067062 - 43 H4 -5.523 4.496 11.077 cj 1 LIG 0.170193 - 44 H5 -3.232 3.656 10.683 ck 1 LIG 0.170574 - 45 H6 -0.454 4.499 12.847 cm 1 LIG 0.302414 - 46 H7 1.456 4.435 9.217 cn 1 LIG 0.169275 - 47 H8 3.834 3.794 9.384 ct 1 LIG 0.154913 - 48 H9 4.593 2.331 11.200 cw 1 LIG 0.169614 - 49 H10 0.605 2.213 12.781 da 1 LIG 0.137789 - 50 H11 5.170 2.003 13.372 db 1 LIG 0.115843 - 51 H12 6.766 0.974 15.290 dc 1 LIG 0.149780 - 52 H13 6.209 -0.833 17.330 dd 1 LIG 0.150901 - 53 H14 2.025 -1.885 16.048 de 1 LIG 0.363969 - 54 H15 0.191 -3.210 16.503 df 1 LIG 0.186431 - 55 H16 -2.210 -3.653 16.261 dg 1 LIG 0.157370 - 56 H17 -5.331 -3.280 13.589 dh 1 LIG 0.056164 - 57 H18 -3.753 -4.071 13.551 di 1 LIG 0.056164 - 58 H19 -4.018 -2.568 12.650 dj 1 LIG 0.056164 - 59 H20 -2.685 1.226 11.879 dk 1 LIG 0.056644 - 60 H21 -1.222 0.213 11.920 dl 1 LIG 0.056644 - 61 H22 -1.548 1.359 13.242 dm 1 LIG 0.056644 - 62 H23 -0.155 -0.017 13.634 dn 1 LIG 0.151826 - 63 H24 -1.780 6.116 13.872 do 1 LIG 0.170574 - 64 H25 -4.071 6.957 14.266 dp 1 LIG 0.170193 -@BOND - 1 1 2 1 - 2 1 40 1 - 3 1 41 1 - 4 1 42 1 - 5 2 3 1 - 6 3 4 2 - 7 3 5 1 - 8 5 6 2 - 9 5 39 1 - 10 6 7 1 - 11 6 43 1 - 12 7 8 2 - 13 7 44 1 - 14 8 9 1 - 15 8 38 1 - 16 9 10 1 - 17 9 45 1 - 18 10 11 2 - 19 10 12 1 - 20 12 13 2 - 21 12 17 1 - 22 13 14 1 - 23 13 46 1 - 24 14 15 2 - 25 14 47 1 - 26 15 16 1 - 27 15 48 1 - 28 16 17 2 - 29 16 18 1 - 30 17 49 1 - 31 18 19 2 - 32 18 37 1 - 33 19 20 1 - 34 19 50 1 - 35 20 21 1 - 36 20 24 1 - 37 21 22 2 - 38 21 51 1 - 39 22 23 1 - 40 22 52 1 - 41 23 24 2 - 42 24 25 1 - 43 25 26 1 - 44 25 37 2 - 45 26 27 1 - 46 26 53 1 - 47 27 28 2 - 48 27 36 1 - 49 28 29 1 - 50 28 54 1 - 51 29 30 2 - 52 29 55 1 - 53 30 31 1 - 54 30 33 1 - 55 31 32 1 - 56 32 56 1 - 57 32 57 1 - 58 32 58 1 - 59 33 34 1 - 60 33 36 2 - 61 34 35 1 - 62 35 59 1 - 63 35 60 1 - 64 35 61 1 - 65 36 62 1 - 66 38 39 2 - 67 38 63 1 - 68 39 64 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264996/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3264996/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3264996/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3264996/vacuum_gaff.frcmod deleted file mode 100644 index 039a9ec..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/vacuum_gaff.frcmod +++ /dev/null @@ -1,495 +0,0 @@ -Force Field parameters of YOPAYVFARYKQBD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 15.999 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 15.999 -ap 12.011 -aq 12.011 -av 12.011 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 14.007 -bd 12.011 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 15.999 -bq 12.011 -bs 12.011 -bt 15.999 -bu 12.011 -bv 12.011 -bw 14.007 -bx 12.011 -by 12.011 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -ab-ad 372.900 1.358 -ad-ae 652.600 1.218 -ad-af 272.700 1.491 -af-ah 378.600 1.398 -af-by 378.600 1.398 -ah-ai 378.600 1.398 -ah-cj 395.700 1.086 -ai-aj 378.600 1.398 -ai-ck 395.700 1.086 -aj-ak 315.200 1.412 -aj-bx 378.600 1.398 -ak-an 356.200 1.379 -ak-cm 527.300 1.013 -an-ao 652.600 1.218 -an-ap 272.700 1.491 -ap-aq 378.600 1.398 -ap-ay 378.600 1.398 -aq-av 378.600 1.398 -aq-cn 395.700 1.086 -av-aw 378.600 1.398 -av-ct 395.700 1.086 -aw-ax 378.600 1.398 -aw-cw 395.700 1.086 -ax-ay 378.600 1.398 -ax-az 308.200 1.456 -ay-da 395.700 1.086 -az-bb 416.100 1.373 -az-bw 369.100 1.369 -bb-bc 354.500 1.380 -bb-db 403.900 1.082 -bc-bd 354.500 1.380 -bc-bh 354.500 1.380 -bd-bf 416.100 1.373 -bd-dc 403.900 1.082 -bf-bg 369.100 1.369 -bf-dd 403.900 1.082 -bg-bh 450.700 1.317 -bh-bj 416.100 1.373 -bj-bk 363.500 1.373 -bj-bw 450.700 1.317 -bk-bl 347.100 1.386 -bk-de 529.500 1.012 -bl-bm 378.600 1.398 -bl-bv 378.600 1.398 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-dg 395.700 1.086 -bo-bp 357.500 1.370 -bo-bs 378.600 1.398 -bp-bq 284.800 1.432 -bq-dh 375.900 1.097 -bq-di 375.900 1.097 -bq-dj 375.900 1.097 -bs-bt 357.500 1.370 -bs-bv 378.600 1.398 -bt-bu 284.800 1.432 -bu-dk 375.900 1.097 -bu-dl 375.900 1.097 -bu-dm 375.900 1.097 -bv-dn 395.700 1.086 -bx-by 378.600 1.398 -bx-do 395.700 1.086 -by-dp 395.700 1.086 - -ANGLE -aa-ab-ad 66.900 115.980 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-ad-ae 114.800 123.250 -ab-ad-af 87.000 112.440 -ad-af-ah 66.400 120.330 -ad-af-by 66.400 120.330 -ae-ad-af 86.200 122.600 -af-ah-ai 68.800 120.020 -af-ah-cj 48.700 119.880 -af-by-bx 68.800 120.020 -af-by-dp 48.700 119.880 -ah-af-by 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-ck 48.700 119.880 -ai-ah-cj 48.700 119.880 -ai-aj-ak 85.600 120.190 -ai-aj-bx 68.800 120.020 -aj-ai-ck 48.700 119.880 -aj-ak-an 65.700 123.710 -aj-ak-cm 48.000 116.000 -aj-bx-by 68.800 120.020 -aj-bx-do 48.700 119.880 -ak-aj-bx 85.600 120.190 -ak-an-ao 113.800 123.050 -ak-an-ap 85.400 115.250 -an-ak-cm 48.700 117.550 -an-ap-aq 66.400 120.330 -an-ap-ay 66.400 120.330 -ao-an-ap 86.200 122.600 -ap-aq-av 68.800 120.020 -ap-aq-cn 48.700 119.880 -ap-ay-ax 68.800 120.020 -ap-ay-da 48.700 119.880 -aq-ap-ay 68.800 120.020 -aq-av-aw 68.800 120.020 -aq-av-ct 48.700 119.880 -av-aq-cn 48.700 119.880 -av-aw-ax 68.800 120.020 -av-aw-cw 48.700 119.880 -aw-av-ct 48.700 119.880 -aw-ax-ay 68.800 120.020 -aw-ax-az 67.100 120.790 -ax-aw-cw 48.700 119.880 -ax-ay-da 48.700 119.880 -ax-az-bb 69.800 113.510 -ax-az-bw 84.900 120.590 -ay-ax-az 67.100 120.790 -az-bb-bc 92.700 106.990 -az-bb-db 47.800 128.480 -az-bw-bj 73.900 105.490 -bb-az-bw 91.100 111.650 -bb-bc-bd 65.300 128.010 -bb-bc-bh 65.300 128.010 -bc-bb-db 61.500 120.530 -bc-bd-bf 92.700 106.990 -bc-bd-dc 61.500 120.530 -bc-bh-bg 115.500 112.220 -bc-bh-bj 92.700 106.990 -bd-bc-bh 70.500 109.900 -bd-bf-bg 91.100 111.650 -bd-bf-dd 47.800 128.480 -bf-bd-dc 47.800 128.480 -bf-bg-bh 73.900 105.490 -bg-bf-dd 61.700 121.140 -bg-bh-bj 88.100 123.820 -bh-bj-bk 86.300 123.840 -bh-bj-bw 88.100 123.820 -bj-bk-bl 64.900 129.800 -bj-bk-de 49.300 115.630 -bk-bj-bw 111.700 120.650 -bk-bl-bm 86.200 120.950 -bk-bl-bv 86.200 120.950 -bl-bk-de 48.800 116.070 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bl-bv-bs 68.800 120.020 -bl-bv-dn 48.700 119.880 -bm-bl-bv 68.800 120.020 -bm-bn-bo 68.800 120.020 -bm-bn-dg 48.700 119.880 -bn-bm-df 48.700 119.880 -bn-bo-bp 87.300 119.200 -bn-bo-bs 68.800 120.020 -bo-bn-dg 48.700 119.880 -bo-bp-bq 66.100 117.960 -bo-bs-bt 87.300 119.200 -bo-bs-bv 68.800 120.020 -bp-bo-bs 87.300 119.200 -bp-bq-dh 62.400 109.780 -bp-bq-di 62.400 109.780 -bp-bq-dj 62.400 109.780 -bs-bt-bu 66.100 117.960 -bs-bv-dn 48.700 119.880 -bt-bs-bv 87.300 119.200 -bt-bu-dk 62.400 109.780 -bt-bu-dl 62.400 109.780 -bt-bu-dm 62.400 109.780 -bx-by-dp 48.700 119.880 -by-bx-do 48.700 119.880 -bz-aa-cb 38.800 108.460 -bz-aa-ci 38.800 108.460 -cb-aa-ci 38.800 108.460 -dh-bq-di 38.800 108.460 -dh-bq-dj 38.800 108.460 -di-bq-dj 38.800 108.460 -dk-bu-dl 38.800 108.460 -dk-bu-dm 38.800 108.460 -dl-bu-dm 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.400000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 2.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.685000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-by 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-by-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-by 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-by-bx-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-by-bx-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-by-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-bx-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ap 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bx-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bx-do 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-aq 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ap-ay 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bx 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-av 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ap-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-aq 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ap-ay 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-an-ak-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-aw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ay-ax-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-az-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-az-bb-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-az-bw-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ap-aq-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-az-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ax-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ax-ay-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bw-bj-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bw-bj-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bw-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-dc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-dd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bv-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bv-bs-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bv-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bv-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bs-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dh 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-di 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-dj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bs-bt-bu 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bs-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bs-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-bs 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-bs-bv-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bl-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bj-bk-de 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aj-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aj-ak-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-af-ah-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ah-ai-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-av-aw-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bd-bf-dd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -do-bx-by-dp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -ad-ah-af-by 1.100000 180.000 2.0 -af-ai-ah-cj 1.100000 180.000 2.0 -ah-aj-ai-ck 1.100000 180.000 2.0 -ai-ak-aj-bx 1.100000 180.000 2.0 -ak-ao-an-ap 1.100000 180.000 2.0 -an-aq-ap-ay 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -av-ax-aw-cw 1.100000 180.000 2.0 -aw-ay-ax-az 1.100000 180.000 2.0 -ap-ax-ay-da 1.100000 180.000 2.0 -ax-bb-az-bw 1.100000 180.000 2.0 -az-bc-bb-db 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-dc 1.100000 180.000 2.0 -bd-bg-bf-dd 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -bh-bk-bj-bw 1.100000 180.000 2.0 -bk-bm-bl-bv 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-dg 1.100000 180.000 2.0 -bn-bp-bo-bs 1.100000 180.000 2.0 -bo-bt-bs-bv 1.100000 180.000 2.0 -bl-bs-bv-dn 1.100000 180.000 2.0 -aj-by-bx-do 1.100000 180.000 2.0 -af-bx-by-dp 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.83522 0.11740 -an 1.86059 0.09880 -ao 1.71069 0.14630 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.79919 0.20420 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.84027 0.15450 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.77130 0.07260 -bq 1.90689 0.10780 -bs 1.86059 0.09880 -bt 1.77130 0.07260 -bu 1.90689 0.10780 -bv 1.86059 0.09880 -bw 1.89931 0.09410 -bx 1.86059 0.09880 -by 1.86059 0.09880 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.42350 0.01610 -dc 1.42350 0.01610 -dd 1.42350 0.01610 -de 0.62100 0.01000 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.35930 0.02080 -di 1.35930 0.02080 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 -dm 1.35930 0.02080 -dn 1.47351 0.01610 -do 1.47351 0.01610 -dp 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3264996/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3264996/vacuum_stxat.mol2 deleted file mode 100644 index 3329633..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/vacuum_stxat.mol2 +++ /dev/null @@ -1,141 +0,0 @@ -@MOLECULE -LIG -64 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 -8.452 6.185 12.289 c3 1 LIG 0.063362 - 2 O1 -7.180 5.705 12.054 os 1 LIG -0.440326 - 3 C2 -6.330 6.288 12.936 c 1 LIG 0.735338 - 4 O2 -6.690 7.101 13.780 o 1 LIG -0.609203 - 5 C3 -4.939 5.779 12.697 ca 1 LIG 0.004094 - 6 C4 -4.703 4.851 11.689 ca 1 LIG -0.177777 - 7 C5 -3.415 4.378 11.467 ca 1 LIG -0.207546 - 8 C6 -2.363 4.834 12.253 ca 1 LIG 0.219215 - 9 N1 -1.010 4.338 12.020 ns 1 LIG -0.491916 - 10 C7 -0.578 3.765 10.896 c 1 LIG 0.702954 - 11 O3 -1.298 3.593 9.916 o 1 LIG -0.599622 - 12 C8 0.866 3.371 10.989 ca 1 LIG 0.012707 - 13 C9 1.788 3.808 10.032 ca 1 LIG -0.174693 - 14 C10 3.129 3.450 10.128 ca 1 LIG -0.132197 - 15 C11 3.557 2.628 11.167 ca 1 LIG -0.179588 - 16 C12 2.656 2.156 12.134 ca 1 LIG 0.115054 - 17 C13 1.314 2.558 12.042 ca 1 LIG -0.248802 - 18 C14 3.123 1.241 13.218 cc 1 LIG 0.210049 - 19 C15 4.421 1.304 13.717 cd 1 LIG -0.117769 - 20 N2 4.748 0.492 14.765 na 1 LIG 0.063741 - 21 C16 5.890 0.384 15.504 cc 1 LIG -0.163419 - 22 C17 5.572 -0.509 16.518 cd 1 LIG 0.031727 - 23 N3 4.382 -1.054 16.392 nd 1 LIG -0.514178 - 24 C18 3.833 -0.417 15.325 cc 1 LIG 0.173447 - 25 C19 2.545 -0.469 14.754 cd 1 LIG 0.446876 - 26 N4 1.593 -1.349 15.306 nu 1 LIG -0.565235 - 27 C20 0.222 -1.583 15.089 ca 1 LIG 0.271394 - 28 C21 -0.386 -2.611 15.815 ca 1 LIG -0.224923 - 29 C22 -1.750 -2.867 15.680 ca 1 LIG -0.222142 - 30 C23 -2.526 -2.106 14.805 ca 1 LIG 0.192353 - 31 O4 -3.874 -2.353 14.717 os 1 LIG -0.351754 - 32 C24 -4.255 -3.103 13.571 c3 1 LIG 0.064568 - 33 C25 -1.939 -1.076 14.058 ca 1 LIG 0.201984 - 34 O5 -2.699 -0.305 13.202 os 1 LIG -0.347612 - 35 C26 -2.002 0.675 12.525 c3 1 LIG 0.064142 - 36 C27 -0.566 -0.826 14.211 ca 1 LIG -0.297053 - 37 N5 2.218 0.355 13.719 nc 1 LIG -0.553195 - 38 C28 -2.599 5.762 13.260 ca 1 LIG -0.207546 - 39 C29 -3.887 6.234 13.482 ca 1 LIG -0.177777 - 40 H1 -9.149 5.726 11.588 h1 1 LIG 0.067062 - 41 H2 -8.463 7.267 12.156 h1 1 LIG 0.067062 - 42 H3 -8.750 5.942 13.309 h1 1 LIG 0.067062 - 43 H4 -5.523 4.496 11.077 ha 1 LIG 0.170193 - 44 H5 -3.232 3.656 10.683 ha 1 LIG 0.170574 - 45 H6 -0.454 4.499 12.847 hn 1 LIG 0.302414 - 46 H7 1.456 4.435 9.217 ha 1 LIG 0.169275 - 47 H8 3.834 3.794 9.384 ha 1 LIG 0.154913 - 48 H9 4.593 2.331 11.200 ha 1 LIG 0.169614 - 49 H10 0.605 2.213 12.781 ha 1 LIG 0.137789 - 50 H11 5.170 2.003 13.372 h4 1 LIG 0.115843 - 51 H12 6.766 0.974 15.290 h4 1 LIG 0.149780 - 52 H13 6.209 -0.833 17.330 h4 1 LIG 0.150901 - 53 H14 2.025 -1.885 16.048 hn 1 LIG 0.363969 - 54 H15 0.191 -3.210 16.503 ha 1 LIG 0.186431 - 55 H16 -2.210 -3.653 16.261 ha 1 LIG 0.157370 - 56 H17 -5.331 -3.280 13.589 h1 1 LIG 0.056164 - 57 H18 -3.753 -4.071 13.551 h1 1 LIG 0.056164 - 58 H19 -4.018 -2.568 12.650 h1 1 LIG 0.056164 - 59 H20 -2.685 1.226 11.879 h1 1 LIG 0.056644 - 60 H21 -1.222 0.213 11.920 h1 1 LIG 0.056644 - 61 H22 -1.548 1.359 13.242 h1 1 LIG 0.056644 - 62 H23 -0.155 -0.017 13.634 ha 1 LIG 0.151826 - 63 H24 -1.780 6.116 13.872 ha 1 LIG 0.170574 - 64 H25 -4.071 6.957 14.266 ha 1 LIG 0.170193 -@BOND - 1 1 2 1 - 2 1 40 1 - 3 1 41 1 - 4 1 42 1 - 5 2 3 1 - 6 3 4 2 - 7 3 5 1 - 8 5 6 2 - 9 5 39 1 - 10 6 7 1 - 11 6 43 1 - 12 7 8 2 - 13 7 44 1 - 14 8 9 1 - 15 8 38 1 - 16 9 10 1 - 17 9 45 1 - 18 10 11 2 - 19 10 12 1 - 20 12 13 2 - 21 12 17 1 - 22 13 14 1 - 23 13 46 1 - 24 14 15 2 - 25 14 47 1 - 26 15 16 1 - 27 15 48 1 - 28 16 17 2 - 29 16 18 1 - 30 17 49 1 - 31 18 19 2 - 32 18 37 1 - 33 19 20 1 - 34 19 50 1 - 35 20 21 1 - 36 20 24 1 - 37 21 22 2 - 38 21 51 1 - 39 22 23 1 - 40 22 52 1 - 41 23 24 2 - 42 24 25 1 - 43 25 26 1 - 44 25 37 2 - 45 26 27 1 - 46 26 53 1 - 47 27 28 2 - 48 27 36 1 - 49 28 29 1 - 50 28 54 1 - 51 29 30 2 - 52 29 55 1 - 53 30 31 1 - 54 30 33 1 - 55 31 32 1 - 56 32 56 1 - 57 32 57 1 - 58 32 58 1 - 59 33 34 1 - 60 33 36 2 - 61 34 35 1 - 62 35 59 1 - 63 35 60 1 - 64 35 61 1 - 65 36 62 1 - 66 38 39 2 - 67 38 63 1 - 68 39 64 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264996/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3264996/vacuum_sybyl.mol2 deleted file mode 100644 index d3c4bdc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264996/vacuum_sybyl.mol2 +++ /dev/null @@ -1,141 +0,0 @@ -@MOLECULE -LIG -64 68 -SMALL -USER_CHARGES -@ATOM - 1 C1 -8.452 6.185 12.289 C.aa 1 LIG 0.063362 - 2 O1 -7.180 5.705 12.054 O.ab 1 LIG -0.440326 - 3 C2 -6.330 6.288 12.936 C.ad 1 LIG 0.735338 - 4 O2 -6.690 7.101 13.780 O.ae 1 LIG -0.609203 - 5 C3 -4.939 5.779 12.697 C.af 1 LIG 0.004094 - 6 C4 -4.703 4.851 11.689 C.ah 1 LIG -0.177777 - 7 C5 -3.415 4.378 11.467 C.ai 1 LIG -0.207546 - 8 C6 -2.363 4.834 12.253 C.aj 1 LIG 0.219215 - 9 N1 -1.010 4.338 12.020 N.ak 1 LIG -0.491916 - 10 C7 -0.578 3.765 10.896 C.an 1 LIG 0.702954 - 11 O3 -1.298 3.593 9.916 O.ao 1 LIG -0.599622 - 12 C8 0.866 3.371 10.989 C.ap 1 LIG 0.012707 - 13 C9 1.788 3.808 10.032 C.aq 1 LIG -0.174693 - 14 C10 3.129 3.450 10.128 C.av 1 LIG -0.132197 - 15 C11 3.557 2.628 11.167 C.aw 1 LIG -0.179588 - 16 C12 2.656 2.156 12.134 C.ax 1 LIG 0.115054 - 17 C13 1.314 2.558 12.042 C.ay 1 LIG -0.248802 - 18 C14 3.123 1.241 13.218 C.az 1 LIG 0.210049 - 19 C15 4.421 1.304 13.717 C.bb 1 LIG -0.117769 - 20 N2 4.748 0.492 14.765 N.bc 1 LIG 0.063741 - 21 C16 5.890 0.384 15.504 C.bd 1 LIG -0.163419 - 22 C17 5.572 -0.509 16.518 C.bf 1 LIG 0.031727 - 23 N3 4.382 -1.054 16.392 N.bg 1 LIG -0.514178 - 24 C18 3.833 -0.417 15.325 C.bh 1 LIG 0.173447 - 25 C19 2.545 -0.469 14.754 C.bj 1 LIG 0.446876 - 26 N4 1.593 -1.349 15.306 N.bk 1 LIG -0.565235 - 27 C20 0.222 -1.583 15.089 C.bl 1 LIG 0.271394 - 28 C21 -0.386 -2.611 15.815 C.bm 1 LIG -0.224923 - 29 C22 -1.750 -2.867 15.680 C.bn 1 LIG -0.222142 - 30 C23 -2.526 -2.106 14.805 C.bo 1 LIG 0.192353 - 31 O4 -3.874 -2.353 14.717 O.bp 1 LIG -0.351754 - 32 C24 -4.255 -3.103 13.571 C.bq 1 LIG 0.064568 - 33 C25 -1.939 -1.076 14.058 C.bs 1 LIG 0.201984 - 34 O5 -2.699 -0.305 13.202 O.bt 1 LIG -0.347612 - 35 C26 -2.002 0.675 12.525 C.bu 1 LIG 0.064142 - 36 C27 -0.566 -0.826 14.211 C.bv 1 LIG -0.297053 - 37 N5 2.218 0.355 13.719 N.bw 1 LIG -0.553195 - 38 C28 -2.599 5.762 13.260 C.bx 1 LIG -0.207546 - 39 C29 -3.887 6.234 13.482 C.by 1 LIG -0.177777 - 40 H1 -9.149 5.726 11.588 H.bz 1 LIG 0.067062 - 41 H2 -8.463 7.267 12.156 H.cb 1 LIG 0.067062 - 42 H3 -8.750 5.942 13.309 H.ci 1 LIG 0.067062 - 43 H4 -5.523 4.496 11.077 H.cj 1 LIG 0.170193 - 44 H5 -3.232 3.656 10.683 H.ck 1 LIG 0.170574 - 45 H6 -0.454 4.499 12.847 H.cm 1 LIG 0.302414 - 46 H7 1.456 4.435 9.217 H.cn 1 LIG 0.169275 - 47 H8 3.834 3.794 9.384 H.ct 1 LIG 0.154913 - 48 H9 4.593 2.331 11.200 H.cw 1 LIG 0.169614 - 49 H10 0.605 2.213 12.781 H.da 1 LIG 0.137789 - 50 H11 5.170 2.003 13.372 H.db 1 LIG 0.115843 - 51 H12 6.766 0.974 15.290 H.dc 1 LIG 0.149780 - 52 H13 6.209 -0.833 17.330 H.dd 1 LIG 0.150901 - 53 H14 2.025 -1.885 16.048 H.de 1 LIG 0.363969 - 54 H15 0.191 -3.210 16.503 H.df 1 LIG 0.186431 - 55 H16 -2.210 -3.653 16.261 H.dg 1 LIG 0.157370 - 56 H17 -5.331 -3.280 13.589 H.dh 1 LIG 0.056164 - 57 H18 -3.753 -4.071 13.551 H.di 1 LIG 0.056164 - 58 H19 -4.018 -2.568 12.650 H.dj 1 LIG 0.056164 - 59 H20 -2.685 1.226 11.879 H.dk 1 LIG 0.056644 - 60 H21 -1.222 0.213 11.920 H.dl 1 LIG 0.056644 - 61 H22 -1.548 1.359 13.242 H.dm 1 LIG 0.056644 - 62 H23 -0.155 -0.017 13.634 H.dn 1 LIG 0.151826 - 63 H24 -1.780 6.116 13.872 H.do 1 LIG 0.170574 - 64 H25 -4.071 6.957 14.266 H.dp 1 LIG 0.170193 -@BOND - 1 1 2 1 - 2 1 40 1 - 3 1 41 1 - 4 1 42 1 - 5 2 3 1 - 6 3 4 2 - 7 3 5 1 - 8 5 6 2 - 9 5 39 1 - 10 6 7 1 - 11 6 43 1 - 12 7 8 2 - 13 7 44 1 - 14 8 9 1 - 15 8 38 1 - 16 9 10 1 - 17 9 45 1 - 18 10 11 2 - 19 10 12 1 - 20 12 13 2 - 21 12 17 1 - 22 13 14 1 - 23 13 46 1 - 24 14 15 2 - 25 14 47 1 - 26 15 16 1 - 27 15 48 1 - 28 16 17 2 - 29 16 18 1 - 30 17 49 1 - 31 18 19 2 - 32 18 37 1 - 33 19 20 1 - 34 19 50 1 - 35 20 21 1 - 36 20 24 1 - 37 21 22 2 - 38 21 51 1 - 39 22 23 1 - 40 22 52 1 - 41 23 24 2 - 42 24 25 1 - 43 25 26 1 - 44 25 37 2 - 45 26 27 1 - 46 26 53 1 - 47 27 28 2 - 48 27 36 1 - 49 28 29 1 - 50 28 54 1 - 51 29 30 2 - 52 29 55 1 - 53 30 31 1 - 54 30 33 1 - 55 31 32 1 - 56 32 56 1 - 57 32 57 1 - 58 32 58 1 - 59 33 34 1 - 60 33 36 2 - 61 34 35 1 - 62 35 59 1 - 63 35 60 1 - 64 35 61 1 - 65 36 62 1 - 66 38 39 2 - 67 38 63 1 - 68 39 64 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264997/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3264997/L1.frcmod deleted file mode 100644 index 66b3fde..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/L1.frcmod +++ /dev/null @@ -1,470 +0,0 @@ -Force Field parameters of XKHQQYBVASUNGW-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 15.999 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-dg 395.700 1.086 -bo-bp 378.600 1.398 -bo-bq 272.700 1.491 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 652.600 1.218 -bu-bv 378.600 1.398 -bu-di 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dj 375.900 1.097 -bx-dk 375.900 1.097 -bx-dl 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-di 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-dg 48.700 119.880 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-bq 66.400 120.330 -bo-bn-dg 48.700 119.880 -bo-bp-dh 48.700 119.880 -bo-bq-bs 86.200 122.600 -bo-bq-bt 86.200 122.600 -bp-bo-bq 66.400 120.330 -bs-bq-bt 118.800 130.250 -bu-bv-bw 87.300 119.200 -bv-bu-di 48.700 119.880 -bv-bw-bx 66.100 117.960 -bw-bx-dj 62.400 109.780 -bw-bx-dk 62.400 109.780 -bw-bx-dl 62.400 109.780 -by-aa-bz 38.800 108.460 -by-aa-cb 38.800 108.460 -bz-aa-cb 38.800 108.460 -dj-bx-dk 38.800 108.460 -dj-bx-dl 38.800 108.460 -dk-bx-dl 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bu-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ci 1.100000 180.000 2.0 -ae-ah-af-cj 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cm 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-cw 1.100000 180.000 2.0 -az-bc-bb-da 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dc 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-de 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-dg 1.100000 180.000 2.0 -bn-bp-bo-bq 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bo-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-di 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.71069 0.14630 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264997/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3264997/L1.mol2 deleted file mode 100644 index b2d7dad..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/L1.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -L1 -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L1 0.070475 - 2 O1 -3.874 -2.353 14.717 ab 1 L1 -0.359447 - 3 C2 -2.526 -2.106 14.805 ad 1 L1 0.186737 - 4 C3 -1.750 -2.867 15.680 ae 1 L1 -0.224709 - 5 C4 -0.386 -2.611 15.815 af 1 L1 -0.227609 - 6 C5 0.222 -1.583 15.089 ah 1 L1 0.270437 - 7 N1 1.593 -1.349 15.306 ai 1 L1 -0.555325 - 8 C6 2.545 -0.469 14.754 aj 1 L1 0.426073 - 9 N2 2.218 0.355 13.719 ak 1 L1 -0.560659 - 10 C7 3.123 1.241 13.218 an 1 L1 0.221637 - 11 C8 4.421 1.304 13.717 ao 1 L1 -0.137094 - 12 N3 4.748 0.492 14.765 ap 1 L1 0.071808 - 13 C9 5.890 0.384 15.504 aq 1 L1 -0.165955 - 14 C10 5.572 -0.509 16.518 av 1 L1 0.026496 - 15 N4 4.382 -1.054 16.392 aw 1 L1 -0.528257 - 16 C11 3.833 -0.417 15.325 ax 1 L1 0.166703 - 17 C12 2.656 2.156 12.134 ay 1 L1 0.094547 - 18 C13 3.557 2.628 11.167 az 1 L1 -0.187395 - 19 C14 3.129 3.450 10.128 bb 1 L1 -0.137702 - 20 C15 1.788 3.808 10.032 bc 1 L1 -0.178122 - 21 C16 0.866 3.371 10.989 bd 1 L1 0.018909 - 22 C17 1.314 2.558 12.042 bf 1 L1 -0.249451 - 23 C18 -0.578 3.765 10.896 bg 1 L1 0.662928 - 24 O2 -1.261 3.718 9.877 bh 1 L1 -0.570649 - 25 N5 -1.055 4.183 12.068 bj 1 L1 -0.496929 - 26 C19 -2.421 4.636 12.315 bk 1 L1 0.195030 - 27 C20 -2.702 5.423 13.426 bl 1 L1 -0.219992 - 28 C21 -4.003 5.854 13.661 bm 1 L1 -0.146143 - 29 C22 -5.021 5.499 12.785 bn 1 L1 -0.190415 - 30 C23 -4.740 4.712 11.674 bo 1 L1 0.017736 - 31 C24 -3.440 4.281 11.439 bp 1 L1 -0.252501 - 32 C25 -5.840 4.329 10.729 bq 1 L1 1.089884 - 33 O3 -5.612 3.628 9.732 bs 1 L1 -0.878791 - 34 O4 -6.985 4.735 10.977 bt 1 L1 -0.878791 - 35 C26 -0.566 -0.826 14.211 bu 1 L1 -0.300230 - 36 C27 -1.939 -1.076 14.058 bv 1 L1 0.201567 - 37 O5 -2.699 -0.305 13.202 bw 1 L1 -0.352105 - 38 C28 -2.002 0.675 12.525 bx 1 L1 0.064051 - 39 H1 -3.753 -4.071 13.551 by 1 L1 0.050325 - 40 H2 -4.018 -2.567 12.650 bz 1 L1 0.050325 - 41 H3 -5.331 -3.281 13.589 cb 1 L1 0.050325 - 42 H4 -2.210 -3.653 16.261 ci 1 L1 0.146757 - 43 H5 0.191 -3.210 16.503 cj 1 L1 0.137506 - 44 H6 2.025 -1.886 16.047 ck 1 L1 0.356584 - 45 H7 5.170 2.003 13.372 cm 1 L1 0.109581 - 46 H8 6.766 0.974 15.290 cn 1 L1 0.140988 - 47 H9 6.209 -0.833 17.330 ct 1 L1 0.136331 - 48 H10 4.593 2.331 11.200 cw 1 L1 0.149845 - 49 H11 3.834 3.794 9.384 da 1 L1 0.141910 - 50 H12 1.456 4.435 9.217 db 1 L1 0.168234 - 51 H13 0.605 2.213 12.781 dc 1 L1 0.136986 - 52 H14 -0.530 4.238 12.929 dd 1 L1 0.284869 - 53 H15 -1.909 5.699 14.108 de 1 L1 0.105311 - 54 H16 -4.222 6.466 14.525 df 1 L1 0.117511 - 55 H17 -6.034 5.835 12.968 dg 1 L1 0.153968 - 56 H18 -3.221 3.668 10.574 dh 1 L1 0.204153 - 57 H19 -0.155 -0.017 13.634 di 1 L1 0.197900 - 58 H20 -2.685 1.226 11.879 dj 1 L1 0.057948 - 59 H21 -1.222 0.213 11.920 dk 1 L1 0.057948 - 60 H22 -1.548 1.359 13.242 dl 1 L1 0.057948 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 55 1 - 53 30 31 2 - 54 30 32 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264997/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3264997/L2.frcmod deleted file mode 100644 index 66b3fde..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/L2.frcmod +++ /dev/null @@ -1,470 +0,0 @@ -Force Field parameters of XKHQQYBVASUNGW-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 15.999 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-dg 395.700 1.086 -bo-bp 378.600 1.398 -bo-bq 272.700 1.491 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 652.600 1.218 -bu-bv 378.600 1.398 -bu-di 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dj 375.900 1.097 -bx-dk 375.900 1.097 -bx-dl 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-di 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-dg 48.700 119.880 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-bq 66.400 120.330 -bo-bn-dg 48.700 119.880 -bo-bp-dh 48.700 119.880 -bo-bq-bs 86.200 122.600 -bo-bq-bt 86.200 122.600 -bp-bo-bq 66.400 120.330 -bs-bq-bt 118.800 130.250 -bu-bv-bw 87.300 119.200 -bv-bu-di 48.700 119.880 -bv-bw-bx 66.100 117.960 -bw-bx-dj 62.400 109.780 -bw-bx-dk 62.400 109.780 -bw-bx-dl 62.400 109.780 -by-aa-bz 38.800 108.460 -by-aa-cb 38.800 108.460 -bz-aa-cb 38.800 108.460 -dj-bx-dk 38.800 108.460 -dj-bx-dl 38.800 108.460 -dk-bx-dl 38.800 108.460 - -DIHE 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mode 100644 index f96e7b4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/L2.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -L2 -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L2 0.070475 - 2 O1 -3.874 -2.353 14.717 ab 1 L2 -0.359447 - 3 C2 -2.526 -2.106 14.805 ad 1 L2 0.186737 - 4 C3 -1.750 -2.867 15.680 ae 1 L2 -0.224709 - 5 C4 -0.386 -2.611 15.815 af 1 L2 -0.227609 - 6 C5 0.222 -1.583 15.089 ah 1 L2 0.270437 - 7 N1 1.593 -1.349 15.306 ai 1 L2 -0.555325 - 8 C6 2.545 -0.469 14.754 aj 1 L2 0.426073 - 9 N2 2.218 0.355 13.719 ak 1 L2 -0.560659 - 10 C7 3.123 1.241 13.218 an 1 L2 0.221637 - 11 C8 4.421 1.304 13.717 ao 1 L2 -0.137094 - 12 N3 4.748 0.492 14.765 ap 1 L2 0.071808 - 13 C9 5.890 0.384 15.504 aq 1 L2 -0.165955 - 14 C10 5.572 -0.509 16.518 av 1 L2 0.026496 - 15 N4 4.382 -1.054 16.392 aw 1 L2 -0.528257 - 16 C11 3.833 -0.417 15.325 ax 1 L2 0.166703 - 17 C12 2.656 2.156 12.134 ay 1 L2 0.094547 - 18 C13 3.557 2.628 11.167 az 1 L2 -0.187395 - 19 C14 3.129 3.450 10.128 bb 1 L2 -0.137702 - 20 C15 1.788 3.808 10.032 bc 1 L2 -0.178122 - 21 C16 0.866 3.371 10.989 bd 1 L2 0.018909 - 22 C17 1.314 2.558 12.042 bf 1 L2 -0.249451 - 23 C18 -0.578 3.765 10.896 bg 1 L2 0.662928 - 24 O2 -1.261 3.718 9.877 bh 1 L2 -0.570649 - 25 N5 -1.055 4.183 12.068 bj 1 L2 -0.496929 - 26 C19 -2.421 4.636 12.315 bk 1 L2 0.195030 - 27 C20 -2.702 5.423 13.426 bl 1 L2 -0.219992 - 28 C21 -4.003 5.854 13.661 bm 1 L2 -0.146143 - 29 C22 -5.021 5.499 12.785 bn 1 L2 -0.190415 - 30 C23 -4.740 4.712 11.674 bo 1 L2 0.017736 - 31 C24 -3.440 4.281 11.439 bp 1 L2 -0.252501 - 32 C25 -5.840 4.329 10.729 bq 1 L2 1.089884 - 33 O3 -5.612 3.628 9.732 bs 1 L2 -0.878791 - 34 O4 -6.985 4.735 10.977 bt 1 L2 -0.878791 - 35 C26 -0.566 -0.826 14.211 bu 1 L2 -0.300230 - 36 C27 -1.939 -1.076 14.058 bv 1 L2 0.201567 - 37 O5 -2.699 -0.305 13.202 bw 1 L2 -0.352105 - 38 C28 -2.002 0.675 12.525 bx 1 L2 0.064051 - 39 H1 -3.753 -4.071 13.551 by 1 L2 0.050325 - 40 H2 -4.018 -2.567 12.650 bz 1 L2 0.050325 - 41 H3 -5.331 -3.281 13.589 cb 1 L2 0.050325 - 42 H4 -2.210 -3.653 16.261 ci 1 L2 0.146757 - 43 H5 0.191 -3.210 16.503 cj 1 L2 0.137506 - 44 H6 2.025 -1.886 16.047 ck 1 L2 0.356584 - 45 H7 5.170 2.003 13.372 cm 1 L2 0.109581 - 46 H8 6.766 0.974 15.290 cn 1 L2 0.140988 - 47 H9 6.209 -0.833 17.330 ct 1 L2 0.136331 - 48 H10 4.593 2.331 11.200 cw 1 L2 0.149845 - 49 H11 3.834 3.794 9.384 da 1 L2 0.141910 - 50 H12 1.456 4.435 9.217 db 1 L2 0.168234 - 51 H13 0.605 2.213 12.781 dc 1 L2 0.136986 - 52 H14 -0.530 4.238 12.929 dd 1 L2 0.284869 - 53 H15 -1.909 5.699 14.108 de 1 L2 0.105311 - 54 H16 -4.222 6.466 14.525 df 1 L2 0.117511 - 55 H17 -6.034 5.835 12.968 dg 1 L2 0.153968 - 56 H18 -3.221 3.668 10.574 dh 1 L2 0.204153 - 57 H19 -0.155 -0.017 13.634 di 1 L2 0.197900 - 58 H20 -2.685 1.226 11.879 dj 1 L2 0.057948 - 59 H21 -1.222 0.213 11.920 dk 1 L2 0.057948 - 60 H22 -1.548 1.359 13.242 dl 1 L2 0.057948 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 55 1 - 53 30 31 2 - 54 30 32 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264997/leaprc_header b/atm/syk/input/forcefield/CHEMBL3264997/leaprc_header deleted file mode 100644 index bb93e55..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/leaprc_header +++ /dev/null @@ -1,63 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "O" "sp2" } - { "bt" "O" "sp2" } - { "bu" "C" "sp2" } - { "bv" "C" "sp2" } - { "bw" "O" "sp3" } - { "bx" "C" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3264997/ligand.ac b/atm/syk/input/forcefield/CHEMBL3264997/ligand.ac deleted file mode 100644 index 8a690ca..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/ligand.ac +++ /dev/null @@ -1,126 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H22 C28 N5 O5 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 C16 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 22 C17 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 23 C18 MOL 1 -0.578 3.765 10.896 0.000000 c -ATOM 24 O2 MOL 1 -1.261 3.718 9.877 0.000000 o -ATOM 25 N5 MOL 1 -1.055 4.183 12.068 0.000000 ns -ATOM 26 C19 MOL 1 -2.421 4.636 12.315 0.000000 ca -ATOM 27 C20 MOL 1 -2.702 5.423 13.426 0.000000 ca -ATOM 28 C21 MOL 1 -4.003 5.854 13.661 0.000000 ca -ATOM 29 C22 MOL 1 -5.021 5.499 12.785 0.000000 ca -ATOM 30 C23 MOL 1 -4.740 4.712 11.674 0.000000 ca -ATOM 31 C24 MOL 1 -3.440 4.281 11.439 0.000000 ca -ATOM 32 C25 MOL 1 -5.840 4.329 10.729 0.000000 c -ATOM 33 O3 MOL 1 -5.612 3.628 9.732 0.000000 o -ATOM 34 O4 MOL 1 -6.985 4.735 10.977 0.000000 o -ATOM 35 C26 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 36 C27 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 37 O5 MOL 1 -2.699 -0.305 13.202 0.000000 os -ATOM 38 C28 MOL 1 -2.002 0.675 12.525 0.000000 c3 -ATOM 39 H1 MOL 1 -3.753 -4.071 13.551 0.000000 h1 -ATOM 40 H2 MOL 1 -4.018 -2.567 12.650 0.000000 h1 -ATOM 41 H3 MOL 1 -5.331 -3.281 13.589 0.000000 h1 -ATOM 42 H4 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 43 H5 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 44 H6 MOL 1 2.025 -1.886 16.047 0.000000 hn -ATOM 45 H7 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 46 H8 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 47 H9 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 48 H10 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 49 H11 MOL 1 3.834 3.794 9.384 0.000000 ha -ATOM 50 H12 MOL 1 1.456 4.435 9.217 0.000000 ha -ATOM 51 H13 MOL 1 0.605 2.213 12.781 0.000000 ha -ATOM 52 H14 MOL 1 -0.530 4.238 12.929 0.000000 hn -ATOM 53 H15 MOL 1 -1.909 5.699 14.108 0.000000 ha -ATOM 54 H16 MOL 1 -4.222 6.466 14.525 0.000000 ha -ATOM 55 H17 MOL 1 -6.034 5.835 12.968 0.000000 ha -ATOM 56 H18 MOL 1 -3.221 3.668 10.574 0.000000 ha -ATOM 57 H19 MOL 1 -0.155 -0.017 13.634 0.000000 ha -ATOM 58 H20 MOL 1 -2.685 1.226 11.879 0.000000 h1 -ATOM 59 H21 MOL 1 -1.222 0.213 11.920 0.000000 h1 -ATOM 60 H22 MOL 1 -1.548 1.359 13.242 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 39 1 C1 H1 -BOND 3 1 40 1 C1 H2 -BOND 4 1 41 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 36 8 C2 C27 -BOND 8 4 5 8 C3 C4 -BOND 9 4 42 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 43 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 35 8 C5 C26 -BOND 14 7 8 1 N1 C6 -BOND 15 7 44 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 45 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 46 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 47 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 48 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 49 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 50 1 C15 H12 -BOND 38 21 22 7 C16 C17 -BOND 39 21 23 1 C16 C18 -BOND 40 22 51 1 C17 H13 -BOND 41 23 24 2 C18 O2 -BOND 42 23 25 1 C18 N5 -BOND 43 25 26 1 N5 C19 -BOND 44 25 52 1 N5 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 31 8 C19 C24 -BOND 47 27 28 8 C20 C21 -BOND 48 27 53 1 C20 H15 -BOND 49 28 29 7 C21 C22 -BOND 50 28 54 1 C21 H16 -BOND 51 29 30 8 C22 C23 -BOND 52 29 55 1 C22 H17 -BOND 53 30 31 7 C23 C24 -BOND 54 30 32 1 C23 C25 -BOND 55 31 56 1 C24 H18 -BOND 56 32 33 9 C25 O3 -BOND 57 32 34 9 C25 O4 -BOND 58 35 36 7 C26 C27 -BOND 59 35 57 1 C26 H19 -BOND 60 36 37 1 C27 O5 -BOND 61 37 38 1 O5 C28 -BOND 62 38 58 1 C28 H20 -BOND 63 38 59 1 C28 H21 -BOND 64 38 60 1 C28 H22 diff --git a/atm/syk/input/forcefield/CHEMBL3264997/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3264997/ligand.stxff deleted file mode 100644 index 6def50a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/ligand.stxff +++ /dev/null @@ -1,155 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm o c o harmonic 130.250 118.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca o c o amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3264997/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3264997/vacuum.frcmod deleted file mode 100644 index 66b3fde..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/vacuum.frcmod +++ /dev/null @@ -1,470 +0,0 @@ -Force Field parameters of XKHQQYBVASUNGW-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 15.999 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-dg 395.700 1.086 -bo-bp 378.600 1.398 -bo-bq 272.700 1.491 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 652.600 1.218 -bu-bv 378.600 1.398 -bu-di 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dj 375.900 1.097 -bx-dk 375.900 1.097 -bx-dl 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-di 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-dg 48.700 119.880 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-bq 66.400 120.330 -bo-bn-dg 48.700 119.880 -bo-bp-dh 48.700 119.880 -bo-bq-bs 86.200 122.600 -bo-bq-bt 86.200 122.600 -bp-bo-bq 66.400 120.330 -bs-bq-bt 118.800 130.250 -bu-bv-bw 87.300 119.200 -bv-bu-di 48.700 119.880 -bv-bw-bx 66.100 117.960 -bw-bx-dj 62.400 109.780 -bw-bx-dk 62.400 109.780 -bw-bx-dl 62.400 109.780 -by-aa-bz 38.800 108.460 -by-aa-cb 38.800 108.460 -bz-aa-cb 38.800 108.460 -dj-bx-dk 38.800 108.460 -dj-bx-dl 38.800 108.460 -dk-bx-dl 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bu-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ci 1.100000 180.000 2.0 -ae-ah-af-cj 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cm 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-cw 1.100000 180.000 2.0 -az-bc-bb-da 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dc 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-de 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-dg 1.100000 180.000 2.0 -bn-bp-bo-bq 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bo-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-di 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.71069 0.14630 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264997/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3264997/vacuum.mol2 deleted file mode 100644 index 1553a9c..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/vacuum.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -LIG -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.070475 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.359447 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.186737 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.224709 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.227609 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.270437 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.555325 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.426073 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.560659 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.221637 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.137094 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.071808 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.165955 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.026496 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.528257 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.166703 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.094547 - 18 C13 3.557 2.628 11.167 az 1 LIG -0.187395 - 19 C14 3.129 3.450 10.128 bb 1 LIG -0.137702 - 20 C15 1.788 3.808 10.032 bc 1 LIG -0.178122 - 21 C16 0.866 3.371 10.989 bd 1 LIG 0.018909 - 22 C17 1.314 2.558 12.042 bf 1 LIG -0.249451 - 23 C18 -0.578 3.765 10.896 bg 1 LIG 0.662928 - 24 O2 -1.261 3.718 9.877 bh 1 LIG -0.570649 - 25 N5 -1.055 4.183 12.068 bj 1 LIG -0.496929 - 26 C19 -2.421 4.636 12.315 bk 1 LIG 0.195030 - 27 C20 -2.702 5.423 13.426 bl 1 LIG -0.219992 - 28 C21 -4.003 5.854 13.661 bm 1 LIG -0.146143 - 29 C22 -5.021 5.499 12.785 bn 1 LIG -0.190415 - 30 C23 -4.740 4.712 11.674 bo 1 LIG 0.017736 - 31 C24 -3.440 4.281 11.439 bp 1 LIG -0.252501 - 32 C25 -5.840 4.329 10.729 bq 1 LIG 1.089884 - 33 O3 -5.612 3.628 9.732 bs 1 LIG -0.878791 - 34 O4 -6.985 4.735 10.977 bt 1 LIG -0.878791 - 35 C26 -0.566 -0.826 14.211 bu 1 LIG -0.300230 - 36 C27 -1.939 -1.076 14.058 bv 1 LIG 0.201567 - 37 O5 -2.699 -0.305 13.202 bw 1 LIG -0.352105 - 38 C28 -2.002 0.675 12.525 bx 1 LIG 0.064051 - 39 H1 -3.753 -4.071 13.551 by 1 LIG 0.050325 - 40 H2 -4.018 -2.567 12.650 bz 1 LIG 0.050325 - 41 H3 -5.331 -3.281 13.589 cb 1 LIG 0.050325 - 42 H4 -2.210 -3.653 16.261 ci 1 LIG 0.146757 - 43 H5 0.191 -3.210 16.503 cj 1 LIG 0.137506 - 44 H6 2.025 -1.886 16.047 ck 1 LIG 0.356584 - 45 H7 5.170 2.003 13.372 cm 1 LIG 0.109581 - 46 H8 6.766 0.974 15.290 cn 1 LIG 0.140988 - 47 H9 6.209 -0.833 17.330 ct 1 LIG 0.136331 - 48 H10 4.593 2.331 11.200 cw 1 LIG 0.149845 - 49 H11 3.834 3.794 9.384 da 1 LIG 0.141910 - 50 H12 1.456 4.435 9.217 db 1 LIG 0.168234 - 51 H13 0.605 2.213 12.781 dc 1 LIG 0.136986 - 52 H14 -0.530 4.238 12.929 dd 1 LIG 0.284869 - 53 H15 -1.909 5.699 14.108 de 1 LIG 0.105311 - 54 H16 -4.222 6.466 14.525 df 1 LIG 0.117511 - 55 H17 -6.034 5.835 12.968 dg 1 LIG 0.153968 - 56 H18 -3.221 3.668 10.574 dh 1 LIG 0.204153 - 57 H19 -0.155 -0.017 13.634 di 1 LIG 0.197900 - 58 H20 -2.685 1.226 11.879 dj 1 LIG 0.057948 - 59 H21 -1.222 0.213 11.920 dk 1 LIG 0.057948 - 60 H22 -1.548 1.359 13.242 dl 1 LIG 0.057948 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 55 1 - 53 30 31 2 - 54 30 32 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264997/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3264997/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3264997/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3264997/vacuum_gaff.frcmod deleted file mode 100644 index 66b3fde..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/vacuum_gaff.frcmod +++ /dev/null @@ -1,470 +0,0 @@ -Force Field parameters of XKHQQYBVASUNGW-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 15.999 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-dg 395.700 1.086 -bo-bp 378.600 1.398 -bo-bq 272.700 1.491 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 652.600 1.218 -bu-bv 378.600 1.398 -bu-di 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dj 375.900 1.097 -bx-dk 375.900 1.097 -bx-dl 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-di 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-dg 48.700 119.880 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-bq 66.400 120.330 -bo-bn-dg 48.700 119.880 -bo-bp-dh 48.700 119.880 -bo-bq-bs 86.200 122.600 -bo-bq-bt 86.200 122.600 -bp-bo-bq 66.400 120.330 -bs-bq-bt 118.800 130.250 -bu-bv-bw 87.300 119.200 -bv-bu-di 48.700 119.880 -bv-bw-bx 66.100 117.960 -bw-bx-dj 62.400 109.780 -bw-bx-dk 62.400 109.780 -bw-bx-dl 62.400 109.780 -by-aa-bz 38.800 108.460 -by-aa-cb 38.800 108.460 -bz-aa-cb 38.800 108.460 -dj-bx-dk 38.800 108.460 -dj-bx-dl 38.800 108.460 -dk-bx-dl 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bu-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bq-bt 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bo-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-bu-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bm-bn-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ci 1.100000 180.000 2.0 -ae-ah-af-cj 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cm 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-cw 1.100000 180.000 2.0 -az-bc-bb-da 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dc 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-de 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-dg 1.100000 180.000 2.0 -bn-bp-bo-bq 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bo-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-di 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.71069 0.14630 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.35930 0.02080 -dk 1.35930 0.02080 -dl 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264997/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3264997/vacuum_stxat.mol2 deleted file mode 100644 index aff0e07..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/vacuum_stxat.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -LIG -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.070475 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.359447 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.186737 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.224709 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.227609 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.270437 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.555325 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.426073 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.560659 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.221637 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.137094 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.071808 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.165955 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.026496 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.528257 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.166703 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.094547 - 18 C13 3.557 2.628 11.167 ca 1 LIG -0.187395 - 19 C14 3.129 3.450 10.128 ca 1 LIG -0.137702 - 20 C15 1.788 3.808 10.032 ca 1 LIG -0.178122 - 21 C16 0.866 3.371 10.989 ca 1 LIG 0.018909 - 22 C17 1.314 2.558 12.042 ca 1 LIG -0.249451 - 23 C18 -0.578 3.765 10.896 c 1 LIG 0.662928 - 24 O2 -1.261 3.718 9.877 o 1 LIG -0.570649 - 25 N5 -1.055 4.183 12.068 ns 1 LIG -0.496929 - 26 C19 -2.421 4.636 12.315 ca 1 LIG 0.195030 - 27 C20 -2.702 5.423 13.426 ca 1 LIG -0.219992 - 28 C21 -4.003 5.854 13.661 ca 1 LIG -0.146143 - 29 C22 -5.021 5.499 12.785 ca 1 LIG -0.190415 - 30 C23 -4.740 4.712 11.674 ca 1 LIG 0.017736 - 31 C24 -3.440 4.281 11.439 ca 1 LIG -0.252501 - 32 C25 -5.840 4.329 10.729 c 1 LIG 1.089884 - 33 O3 -5.612 3.628 9.732 o 1 LIG -0.878791 - 34 O4 -6.985 4.735 10.977 o 1 LIG -0.878791 - 35 C26 -0.566 -0.826 14.211 ca 1 LIG -0.300230 - 36 C27 -1.939 -1.076 14.058 ca 1 LIG 0.201567 - 37 O5 -2.699 -0.305 13.202 os 1 LIG -0.352105 - 38 C28 -2.002 0.675 12.525 c3 1 LIG 0.064051 - 39 H1 -3.753 -4.071 13.551 h1 1 LIG 0.050325 - 40 H2 -4.018 -2.567 12.650 h1 1 LIG 0.050325 - 41 H3 -5.331 -3.281 13.589 h1 1 LIG 0.050325 - 42 H4 -2.210 -3.653 16.261 ha 1 LIG 0.146757 - 43 H5 0.191 -3.210 16.503 ha 1 LIG 0.137506 - 44 H6 2.025 -1.886 16.047 hn 1 LIG 0.356584 - 45 H7 5.170 2.003 13.372 h4 1 LIG 0.109581 - 46 H8 6.766 0.974 15.290 h4 1 LIG 0.140988 - 47 H9 6.209 -0.833 17.330 h4 1 LIG 0.136331 - 48 H10 4.593 2.331 11.200 ha 1 LIG 0.149845 - 49 H11 3.834 3.794 9.384 ha 1 LIG 0.141910 - 50 H12 1.456 4.435 9.217 ha 1 LIG 0.168234 - 51 H13 0.605 2.213 12.781 ha 1 LIG 0.136986 - 52 H14 -0.530 4.238 12.929 hn 1 LIG 0.284869 - 53 H15 -1.909 5.699 14.108 ha 1 LIG 0.105311 - 54 H16 -4.222 6.466 14.525 ha 1 LIG 0.117511 - 55 H17 -6.034 5.835 12.968 ha 1 LIG 0.153968 - 56 H18 -3.221 3.668 10.574 ha 1 LIG 0.204153 - 57 H19 -0.155 -0.017 13.634 ha 1 LIG 0.197900 - 58 H20 -2.685 1.226 11.879 h1 1 LIG 0.057948 - 59 H21 -1.222 0.213 11.920 h1 1 LIG 0.057948 - 60 H22 -1.548 1.359 13.242 h1 1 LIG 0.057948 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 55 1 - 53 30 31 2 - 54 30 32 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264997/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3264997/vacuum_sybyl.mol2 deleted file mode 100644 index aa0a01d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264997/vacuum_sybyl.mol2 +++ /dev/null @@ -1,133 +0,0 @@ -@MOLECULE -LIG -60 64 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.070475 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.359447 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.186737 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.224709 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.227609 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.270437 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.555325 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.426073 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.560659 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.221637 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.137094 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.071808 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.165955 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.026496 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.528257 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.166703 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.094547 - 18 C13 3.557 2.628 11.167 C.az 1 LIG -0.187395 - 19 C14 3.129 3.450 10.128 C.bb 1 LIG -0.137702 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG -0.178122 - 21 C16 0.866 3.371 10.989 C.bd 1 LIG 0.018909 - 22 C17 1.314 2.558 12.042 C.bf 1 LIG -0.249451 - 23 C18 -0.578 3.765 10.896 C.bg 1 LIG 0.662928 - 24 O2 -1.261 3.718 9.877 O.bh 1 LIG -0.570649 - 25 N5 -1.055 4.183 12.068 N.bj 1 LIG -0.496929 - 26 C19 -2.421 4.636 12.315 C.bk 1 LIG 0.195030 - 27 C20 -2.702 5.423 13.426 C.bl 1 LIG -0.219992 - 28 C21 -4.003 5.854 13.661 C.bm 1 LIG -0.146143 - 29 C22 -5.021 5.499 12.785 C.bn 1 LIG -0.190415 - 30 C23 -4.740 4.712 11.674 C.bo 1 LIG 0.017736 - 31 C24 -3.440 4.281 11.439 C.bp 1 LIG -0.252501 - 32 C25 -5.840 4.329 10.729 C.bq 1 LIG 1.089884 - 33 O3 -5.612 3.628 9.732 O.bs 1 LIG -0.878791 - 34 O4 -6.985 4.735 10.977 O.bt 1 LIG -0.878791 - 35 C26 -0.566 -0.826 14.211 C.bu 1 LIG -0.300230 - 36 C27 -1.939 -1.076 14.058 C.bv 1 LIG 0.201567 - 37 O5 -2.699 -0.305 13.202 O.bw 1 LIG -0.352105 - 38 C28 -2.002 0.675 12.525 C.bx 1 LIG 0.064051 - 39 H1 -3.753 -4.071 13.551 H.by 1 LIG 0.050325 - 40 H2 -4.018 -2.567 12.650 H.bz 1 LIG 0.050325 - 41 H3 -5.331 -3.281 13.589 H.cb 1 LIG 0.050325 - 42 H4 -2.210 -3.653 16.261 H.ci 1 LIG 0.146757 - 43 H5 0.191 -3.210 16.503 H.cj 1 LIG 0.137506 - 44 H6 2.025 -1.886 16.047 H.ck 1 LIG 0.356584 - 45 H7 5.170 2.003 13.372 H.cm 1 LIG 0.109581 - 46 H8 6.766 0.974 15.290 H.cn 1 LIG 0.140988 - 47 H9 6.209 -0.833 17.330 H.ct 1 LIG 0.136331 - 48 H10 4.593 2.331 11.200 H.cw 1 LIG 0.149845 - 49 H11 3.834 3.794 9.384 H.da 1 LIG 0.141910 - 50 H12 1.456 4.435 9.217 H.db 1 LIG 0.168234 - 51 H13 0.605 2.213 12.781 H.dc 1 LIG 0.136986 - 52 H14 -0.530 4.238 12.929 H.dd 1 LIG 0.284869 - 53 H15 -1.909 5.699 14.108 H.de 1 LIG 0.105311 - 54 H16 -4.222 6.466 14.525 H.df 1 LIG 0.117511 - 55 H17 -6.034 5.835 12.968 H.dg 1 LIG 0.153968 - 56 H18 -3.221 3.668 10.574 H.dh 1 LIG 0.204153 - 57 H19 -0.155 -0.017 13.634 H.di 1 LIG 0.197900 - 58 H20 -2.685 1.226 11.879 H.dj 1 LIG 0.057948 - 59 H21 -1.222 0.213 11.920 H.dk 1 LIG 0.057948 - 60 H22 -1.548 1.359 13.242 H.dl 1 LIG 0.057948 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 55 1 - 53 30 31 2 - 54 30 32 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 35 36 2 - 59 35 57 1 - 60 36 37 1 - 61 37 38 1 - 62 38 58 1 - 63 38 59 1 - 64 38 60 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264998/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3264998/L1.frcmod deleted file mode 100644 index 524dd9f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/L1.frcmod +++ /dev/null @@ -1,497 +0,0 @@ -Force Field parameters of GHMVPMZBVJXDGR-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 15.999 -bs 15.999 -bt 12.011 -bu 12.011 -bv 12.011 -bw 12.011 -bx 15.999 -by 12.011 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bw 378.600 1.398 -ae-af 378.600 1.398 -ae-cj 395.700 1.086 -af-ah 378.600 1.398 -af-ck 395.700 1.086 -ah-ai 347.100 1.386 -ah-bv 378.600 1.398 -ai-aj 363.500 1.373 -ai-cm 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cn 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-ct 403.900 1.082 -av-aw 369.100 1.369 -av-cw 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-da 395.700 1.086 -bb-bc 378.600 1.398 -bb-db 395.700 1.086 -bc-bd 378.600 1.398 -bc-dc 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dd 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-de 527.300 1.013 -bk-bl 378.600 1.398 -bk-bu 378.600 1.398 -bl-bm 378.600 1.398 -bl-df 395.700 1.086 -bm-bn 378.600 1.398 -bm-dg 395.700 1.086 -bn-bo 250.300 1.516 -bn-bt 378.600 1.398 -bo-bp 243.200 1.524 -bo-dh 375.900 1.097 -bo-di 375.900 1.097 -bp-bq 652.600 1.218 -bp-bs 652.600 1.218 -bt-bu 378.600 1.398 -bt-dj 395.700 1.086 -bu-dk 395.700 1.086 -bv-bw 378.600 1.398 -bv-dl 395.700 1.086 -bw-bx 357.500 1.370 -bx-by 284.800 1.432 -by-dm 375.900 1.097 -by-dn 375.900 1.097 -by-do 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bw 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-cj 48.700 119.880 -ad-bw-bv 68.800 120.020 -ad-bw-bx 87.300 119.200 -ae-ad-bw 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-ck 48.700 119.880 -af-ae-cj 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bv 68.800 120.020 -ah-af-ck 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cm 48.800 116.070 -ah-bv-bw 68.800 120.020 -ah-bv-dl 48.700 119.880 -ai-ah-bv 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cm 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cn 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cn 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-ct 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-cw 47.800 128.480 -av-aq-ct 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-cw 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-da 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dd 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-db 48.700 119.880 -bb-az-da 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dc 48.700 119.880 -bc-bb-db 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dc 48.700 119.880 -bd-bf-dd 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-de 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bu 85.600 120.190 -bk-bj-de 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-df 48.700 119.880 -bk-bu-bt 68.800 120.020 -bk-bu-dk 48.700 119.880 -bl-bk-bu 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dg 48.700 119.880 -bm-bl-df 48.700 119.880 -bm-bn-bo 65.600 120.770 -bm-bn-bt 68.800 120.020 -bn-bm-dg 48.700 119.880 -bn-bo-bp 65.800 111.010 -bn-bo-dh 47.300 110.470 -bn-bo-di 47.300 110.470 -bn-bt-bu 68.800 120.020 -bn-bt-dj 48.700 119.880 -bo-bn-bt 65.600 120.770 -bo-bp-bq 84.600 123.200 -bo-bp-bs 84.600 123.200 -bp-bo-dh 47.400 108.770 -bp-bo-di 47.400 108.770 -bq-bp-bs 118.800 130.250 -bt-bu-dk 48.700 119.880 -bu-bt-dj 48.700 119.880 -bv-bw-bx 87.300 119.200 -bw-bv-dl 48.700 119.880 -bw-bx-by 66.100 117.960 -bx-by-dm 62.400 109.780 -bx-by-dn 62.400 109.780 -bx-by-do 62.400 109.780 -bz-aa-cb 38.800 108.460 -bz-aa-ci 38.800 108.460 -cb-aa-ci 38.800 108.460 -dh-bo-di 39.000 107.580 -dm-by-dn 38.800 108.460 -dm-by-do 38.800 108.460 -dn-by-do 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bw-bv-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bw-bv-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bw-bx-by 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bv-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bv-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bv-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bu 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-de 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bt-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bt-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bt-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bt-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bt-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bt-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bt-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dh 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dh 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-di 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-di 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dh 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dh 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-di 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-di 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-bn-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bn-bo-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bn-bo-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bk-bj-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bk-bl-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ah-af-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ah-ai-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-by 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ad-ae-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-dm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-dn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-bw-bv-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-aq-av-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-az-bb-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bb-bc-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bt-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bw 1.100000 180.000 2.0 -ad-af-ae-cj 1.100000 180.000 2.0 -ae-ah-af-ck 1.100000 180.000 2.0 -af-ai-ah-bv 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cn 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-ct 1.100000 180.000 2.0 -aq-aw-av-cw 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-da 1.100000 180.000 2.0 -az-bc-bb-db 1.100000 180.000 2.0 -bb-bd-bc-dc 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dd 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bu 1.100000 180.000 2.0 -bk-bm-bl-df 1.100000 180.000 2.0 -bl-bn-bm-dg 1.100000 180.000 2.0 -bm-bo-bn-bt 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bn-bu-bt-dj 1.100000 180.000 2.0 -bk-bt-bu-dk 1.100000 180.000 2.0 -ah-bw-bv-dl 1.100000 180.000 2.0 -ad-bv-bw-bx 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.90689 0.10780 -bp 1.86059 0.09880 -bq 1.71069 0.14630 -bs 1.71069 0.14630 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.86059 0.09880 -bx 1.77130 0.07260 -by 1.90689 0.10780 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 0.62100 0.01000 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 0.62100 0.01000 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.45931 0.02080 -di 1.45931 0.02080 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.35930 0.02080 -dn 1.35930 0.02080 -do 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264998/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3264998/L1.mol2 deleted file mode 100644 index d28e339..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/L1.mol2 +++ /dev/null @@ -1,139 +0,0 @@ -@MOLECULE -L1 -63 67 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L1 0.070504 - 2 O1 -3.874 -2.353 14.717 ab 1 L1 -0.360299 - 3 C2 -2.526 -2.106 14.805 ad 1 L1 0.187616 - 4 C3 -1.750 -2.867 15.680 ae 1 L1 -0.223199 - 5 C4 -0.386 -2.611 15.815 af 1 L1 -0.226441 - 6 C5 0.222 -1.583 15.089 ah 1 L1 0.272023 - 7 N1 1.593 -1.349 15.306 ai 1 L1 -0.561087 - 8 C6 2.545 -0.469 14.754 aj 1 L1 0.436642 - 9 N2 2.218 0.355 13.719 ak 1 L1 -0.554797 - 10 C7 3.123 1.241 13.218 an 1 L1 0.215011 - 11 C8 4.421 1.304 13.717 ao 1 L1 -0.127690 - 12 N3 4.748 0.492 14.765 ap 1 L1 0.067249 - 13 C9 5.890 0.384 15.504 aq 1 L1 -0.164844 - 14 C10 5.572 -0.509 16.518 av 1 L1 0.028647 - 15 N4 4.382 -1.054 16.392 aw 1 L1 -0.525518 - 16 C11 3.833 -0.417 15.325 ax 1 L1 0.163596 - 17 C12 2.656 2.156 12.134 ay 1 L1 0.099622 - 18 C13 3.557 2.628 11.167 az 1 L1 -0.191961 - 19 C14 3.129 3.450 10.128 bb 1 L1 -0.138779 - 20 C15 1.788 3.808 10.032 bc 1 L1 -0.180513 - 21 C16 0.866 3.371 10.989 bd 1 L1 0.014785 - 22 C17 1.314 2.558 12.042 bf 1 L1 -0.251302 - 23 C18 -0.578 3.765 10.896 bg 1 L1 0.656428 - 24 O2 -1.270 3.688 9.884 bh 1 L1 -0.610452 - 25 N5 -1.045 4.219 12.059 bj 1 L1 -0.495723 - 26 C19 -2.408 4.683 12.303 bk 1 L1 0.190805 - 27 C20 -2.678 5.503 13.392 bl 1 L1 -0.213659 - 28 C21 -3.976 5.944 13.624 bm 1 L1 -0.193862 - 29 C22 -5.003 5.564 12.768 bn 1 L1 0.101035 - 30 C23 -6.403 6.040 13.019 bo 1 L1 -0.069513 - 31 C24 -6.625 7.340 12.303 bp 1 L1 1.083443 - 32 O3 -7.506 7.452 11.439 bq 1 L1 -0.875354 - 33 O4 -5.898 8.298 12.605 bs 1 L1 -0.875354 - 34 C25 -4.732 4.744 11.679 bt 1 L1 -0.193862 - 35 C26 -3.434 4.303 11.447 bu 1 L1 -0.213659 - 36 C27 -0.566 -0.826 14.211 bv 1 L1 -0.297909 - 37 C28 -1.939 -1.076 14.058 bw 1 L1 0.201852 - 38 O5 -2.699 -0.305 13.202 bx 1 L1 -0.352820 - 39 C29 -2.002 0.675 12.525 by 1 L1 0.063679 - 40 H1 -3.753 -4.071 13.551 bz 1 L1 0.050576 - 41 H2 -4.018 -2.567 12.650 cb 1 L1 0.050576 - 42 H3 -5.331 -3.281 13.589 ci 1 L1 0.050576 - 43 H4 -2.210 -3.653 16.261 cj 1 L1 0.148721 - 44 H5 0.191 -3.210 16.503 ck 1 L1 0.139716 - 45 H6 2.025 -1.886 16.047 cm 1 L1 0.357921 - 46 H7 5.170 2.003 13.372 cn 1 L1 0.114408 - 47 H8 6.766 0.974 15.290 ct 1 L1 0.144898 - 48 H9 6.209 -0.833 17.330 cw 1 L1 0.139486 - 49 H10 4.593 2.331 11.200 da 1 L1 0.151748 - 50 H11 3.834 3.794 9.384 db 1 L1 0.139333 - 51 H12 1.456 4.435 9.217 dc 1 L1 0.168029 - 52 H13 0.605 2.213 12.781 dd 1 L1 0.133345 - 53 H14 -0.512 4.299 12.914 de 1 L1 0.286293 - 54 H15 -1.879 5.798 14.059 df 1 L1 0.144691 - 55 H16 -4.186 6.583 14.472 dg 1 L1 0.145090 - 56 H17 -6.551 6.184 14.089 dh 1 L1 0.010022 - 57 H18 -7.110 5.297 12.651 di 1 L1 0.010022 - 58 H19 -5.531 4.449 11.012 dj 1 L1 0.145090 - 59 H20 -3.224 3.664 10.599 dk 1 L1 0.144691 - 60 H21 -0.155 -0.017 13.634 dl 1 L1 0.196771 - 61 H22 -2.685 1.226 11.879 dm 1 L1 0.057884 - 62 H23 -1.222 0.213 11.920 dn 1 L1 0.057884 - 63 H24 -1.548 1.359 13.242 do 1 L1 0.057884 -@BOND - 1 1 2 1 - 2 1 40 1 - 3 1 41 1 - 4 1 42 1 - 5 2 3 1 - 6 3 4 2 - 7 3 37 1 - 8 4 5 1 - 9 4 43 1 - 10 5 6 2 - 11 5 44 1 - 12 6 7 1 - 13 6 36 1 - 14 7 8 1 - 15 7 45 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 46 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 47 1 - 27 14 15 1 - 28 14 48 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 49 1 - 34 19 20 2 - 35 19 50 1 - 36 20 21 1 - 37 20 51 1 - 38 21 22 2 - 39 21 23 1 - 40 22 52 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 53 1 - 45 26 27 2 - 46 26 35 1 - 47 27 28 1 - 48 27 54 1 - 49 28 29 2 - 50 28 55 1 - 51 29 30 1 - 52 29 34 1 - 53 30 31 1 - 54 30 56 1 - 55 30 57 1 - 56 31 32 2 - 57 31 33 1 - 58 34 35 2 - 59 34 58 1 - 60 35 59 1 - 61 36 37 2 - 62 36 60 1 - 63 37 38 1 - 64 38 39 1 - 65 39 61 1 - 66 39 62 1 - 67 39 63 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264998/leaprc_header b/atm/syk/input/forcefield/CHEMBL3264998/leaprc_header deleted file mode 100644 index 56740bc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/leaprc_header +++ /dev/null @@ -1,66 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp3" } - { "bp" "C" "sp2" } - { "bq" "O" "sp2" } - { "bs" "O" "sp2" } - { "bt" "C" "sp2" } - { "bu" "C" "sp2" } - { "bv" "C" "sp2" } - { "bw" "C" "sp2" } - { "bx" "O" "sp3" } - { "by" "C" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3264998/ligand.ac b/atm/syk/input/forcefield/CHEMBL3264998/ligand.ac deleted file mode 100644 index 4974a28..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/ligand.ac +++ /dev/null @@ -1,132 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H24 C29 N5 O5 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 C16 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 22 C17 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 23 C18 MOL 1 -0.578 3.765 10.896 0.000000 c -ATOM 24 O2 MOL 1 -1.270 3.688 9.884 0.000000 o -ATOM 25 N5 MOL 1 -1.045 4.219 12.059 0.000000 ns -ATOM 26 C19 MOL 1 -2.408 4.683 12.303 0.000000 ca -ATOM 27 C20 MOL 1 -2.678 5.503 13.392 0.000000 ca -ATOM 28 C21 MOL 1 -3.976 5.944 13.624 0.000000 ca -ATOM 29 C22 MOL 1 -5.003 5.564 12.768 0.000000 ca -ATOM 30 C23 MOL 1 -6.403 6.040 13.019 0.000000 c3 -ATOM 31 C24 MOL 1 -6.625 7.340 12.303 0.000000 c -ATOM 32 O3 MOL 1 -7.506 7.452 11.439 0.000000 o -ATOM 33 O4 MOL 1 -5.898 8.298 12.605 0.000000 o -ATOM 34 C25 MOL 1 -4.732 4.744 11.679 0.000000 ca -ATOM 35 C26 MOL 1 -3.434 4.303 11.447 0.000000 ca -ATOM 36 C27 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 37 C28 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 38 O5 MOL 1 -2.699 -0.305 13.202 0.000000 os -ATOM 39 C29 MOL 1 -2.002 0.675 12.525 0.000000 c3 -ATOM 40 H1 MOL 1 -3.753 -4.071 13.551 0.000000 h1 -ATOM 41 H2 MOL 1 -4.018 -2.567 12.650 0.000000 h1 -ATOM 42 H3 MOL 1 -5.331 -3.281 13.589 0.000000 h1 -ATOM 43 H4 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 44 H5 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 45 H6 MOL 1 2.025 -1.886 16.047 0.000000 hn -ATOM 46 H7 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 47 H8 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 48 H9 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 49 H10 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 50 H11 MOL 1 3.834 3.794 9.384 0.000000 ha -ATOM 51 H12 MOL 1 1.456 4.435 9.217 0.000000 ha -ATOM 52 H13 MOL 1 0.605 2.213 12.781 0.000000 ha -ATOM 53 H14 MOL 1 -0.512 4.299 12.914 0.000000 hn -ATOM 54 H15 MOL 1 -1.879 5.798 14.059 0.000000 ha -ATOM 55 H16 MOL 1 -4.186 6.583 14.472 0.000000 ha -ATOM 56 H17 MOL 1 -6.551 6.184 14.089 0.000000 hc -ATOM 57 H18 MOL 1 -7.110 5.297 12.651 0.000000 hc -ATOM 58 H19 MOL 1 -5.531 4.449 11.012 0.000000 ha -ATOM 59 H20 MOL 1 -3.224 3.664 10.599 0.000000 ha -ATOM 60 H21 MOL 1 -0.155 -0.017 13.634 0.000000 ha -ATOM 61 H22 MOL 1 -2.685 1.226 11.879 0.000000 h1 -ATOM 62 H23 MOL 1 -1.222 0.213 11.920 0.000000 h1 -ATOM 63 H24 MOL 1 -1.548 1.359 13.242 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 40 1 C1 H1 -BOND 3 1 41 1 C1 H2 -BOND 4 1 42 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 37 8 C2 C28 -BOND 8 4 5 8 C3 C4 -BOND 9 4 43 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 44 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 36 8 C5 C27 -BOND 14 7 8 1 N1 C6 -BOND 15 7 45 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 46 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 47 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 48 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 49 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 50 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 51 1 C15 H12 -BOND 38 21 22 7 C16 C17 -BOND 39 21 23 1 C16 C18 -BOND 40 22 52 1 C17 H13 -BOND 41 23 24 2 C18 O2 -BOND 42 23 25 1 C18 N5 -BOND 43 25 26 1 N5 C19 -BOND 44 25 53 1 N5 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 35 8 C19 C26 -BOND 47 27 28 8 C20 C21 -BOND 48 27 54 1 C20 H15 -BOND 49 28 29 7 C21 C22 -BOND 50 28 55 1 C21 H16 -BOND 51 29 30 1 C22 C23 -BOND 52 29 34 8 C22 C25 -BOND 53 30 31 1 C23 C24 -BOND 54 30 56 1 C23 H17 -BOND 55 30 57 1 C23 H18 -BOND 56 31 32 9 C24 O3 -BOND 57 31 33 9 C24 O4 -BOND 58 34 35 7 C25 C26 -BOND 59 34 58 1 C25 H19 -BOND 60 35 59 1 C26 H20 -BOND 61 36 37 7 C27 C28 -BOND 62 36 60 1 C27 H21 -BOND 63 37 38 1 C28 O5 -BOND 64 38 39 1 O5 C29 -BOND 65 39 61 1 C29 H22 -BOND 66 39 62 1 C29 H23 -BOND 67 39 63 1 C29 H24 diff --git a/atm/syk/input/forcefield/CHEMBL3264998/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3264998/ligand.stxff deleted file mode 100644 index 9acdad9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/ligand.stxff +++ /dev/null @@ -1,172 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c c3 harmonic 1.524 243.20 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm c c3 ca harmonic 111.010 65.800 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm c3 c o harmonic 123.200 84.600 gaff nan nan -angleterm c c3 hc harmonic 108.770 47.400 gaff nan nan -angleterm o c o harmonic 130.250 118.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c c3 ca ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c c3 ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm o c c3 hc amber 0.8300 0.0000 -0.0400 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c3 o c o amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3264998/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3264998/vacuum.frcmod deleted file mode 100644 index 524dd9f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/vacuum.frcmod +++ /dev/null @@ -1,497 +0,0 @@ -Force Field parameters of GHMVPMZBVJXDGR-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 15.999 -bs 15.999 -bt 12.011 -bu 12.011 -bv 12.011 -bw 12.011 -bx 15.999 -by 12.011 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bw 378.600 1.398 -ae-af 378.600 1.398 -ae-cj 395.700 1.086 -af-ah 378.600 1.398 -af-ck 395.700 1.086 -ah-ai 347.100 1.386 -ah-bv 378.600 1.398 -ai-aj 363.500 1.373 -ai-cm 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cn 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-ct 403.900 1.082 -av-aw 369.100 1.369 -av-cw 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-da 395.700 1.086 -bb-bc 378.600 1.398 -bb-db 395.700 1.086 -bc-bd 378.600 1.398 -bc-dc 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dd 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-de 527.300 1.013 -bk-bl 378.600 1.398 -bk-bu 378.600 1.398 -bl-bm 378.600 1.398 -bl-df 395.700 1.086 -bm-bn 378.600 1.398 -bm-dg 395.700 1.086 -bn-bo 250.300 1.516 -bn-bt 378.600 1.398 -bo-bp 243.200 1.524 -bo-dh 375.900 1.097 -bo-di 375.900 1.097 -bp-bq 652.600 1.218 -bp-bs 652.600 1.218 -bt-bu 378.600 1.398 -bt-dj 395.700 1.086 -bu-dk 395.700 1.086 -bv-bw 378.600 1.398 -bv-dl 395.700 1.086 -bw-bx 357.500 1.370 -bx-by 284.800 1.432 -by-dm 375.900 1.097 -by-dn 375.900 1.097 -by-do 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bw 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-cj 48.700 119.880 -ad-bw-bv 68.800 120.020 -ad-bw-bx 87.300 119.200 -ae-ad-bw 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-ck 48.700 119.880 -af-ae-cj 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bv 68.800 120.020 -ah-af-ck 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cm 48.800 116.070 -ah-bv-bw 68.800 120.020 -ah-bv-dl 48.700 119.880 -ai-ah-bv 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cm 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cn 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cn 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-ct 61.500 120.530 -ap-ax-aw 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3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bt-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bw 1.100000 180.000 2.0 -ad-af-ae-cj 1.100000 180.000 2.0 -ae-ah-af-ck 1.100000 180.000 2.0 -af-ai-ah-bv 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cn 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-ct 1.100000 180.000 2.0 -aq-aw-av-cw 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-da 1.100000 180.000 2.0 -az-bc-bb-db 1.100000 180.000 2.0 -bb-bd-bc-dc 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dd 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bu 1.100000 180.000 2.0 -bk-bm-bl-df 1.100000 180.000 2.0 -bl-bn-bm-dg 1.100000 180.000 2.0 -bm-bo-bn-bt 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bn-bu-bt-dj 1.100000 180.000 2.0 -bk-bt-bu-dk 1.100000 180.000 2.0 -ah-bw-bv-dl 1.100000 180.000 2.0 -ad-bv-bw-bx 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.90689 0.10780 -bp 1.86059 0.09880 -bq 1.71069 0.14630 -bs 1.71069 0.14630 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.86059 0.09880 -bx 1.77130 0.07260 -by 1.90689 0.10780 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 0.62100 0.01000 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 0.62100 0.01000 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.45931 0.02080 -di 1.45931 0.02080 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.35930 0.02080 -dn 1.35930 0.02080 -do 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264998/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3264998/vacuum.mol2 deleted file mode 100644 index bb371b4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/vacuum.mol2 +++ /dev/null @@ -1,139 +0,0 @@ -@MOLECULE -LIG -63 67 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.070504 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.360299 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.187616 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.223199 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.226441 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.272023 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.561087 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.436642 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.554797 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.215011 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.127690 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.067249 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.164844 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.028647 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.525518 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.163596 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.099622 - 18 C13 3.557 2.628 11.167 az 1 LIG -0.191961 - 19 C14 3.129 3.450 10.128 bb 1 LIG -0.138779 - 20 C15 1.788 3.808 10.032 bc 1 LIG -0.180513 - 21 C16 0.866 3.371 10.989 bd 1 LIG 0.014785 - 22 C17 1.314 2.558 12.042 bf 1 LIG -0.251302 - 23 C18 -0.578 3.765 10.896 bg 1 LIG 0.656428 - 24 O2 -1.270 3.688 9.884 bh 1 LIG -0.610452 - 25 N5 -1.045 4.219 12.059 bj 1 LIG -0.495723 - 26 C19 -2.408 4.683 12.303 bk 1 LIG 0.190805 - 27 C20 -2.678 5.503 13.392 bl 1 LIG -0.213659 - 28 C21 -3.976 5.944 13.624 bm 1 LIG -0.193862 - 29 C22 -5.003 5.564 12.768 bn 1 LIG 0.101035 - 30 C23 -6.403 6.040 13.019 bo 1 LIG -0.069513 - 31 C24 -6.625 7.340 12.303 bp 1 LIG 1.083443 - 32 O3 -7.506 7.452 11.439 bq 1 LIG -0.875354 - 33 O4 -5.898 8.298 12.605 bs 1 LIG -0.875354 - 34 C25 -4.732 4.744 11.679 bt 1 LIG -0.193862 - 35 C26 -3.434 4.303 11.447 bu 1 LIG -0.213659 - 36 C27 -0.566 -0.826 14.211 bv 1 LIG -0.297909 - 37 C28 -1.939 -1.076 14.058 bw 1 LIG 0.201852 - 38 O5 -2.699 -0.305 13.202 bx 1 LIG -0.352820 - 39 C29 -2.002 0.675 12.525 by 1 LIG 0.063679 - 40 H1 -3.753 -4.071 13.551 bz 1 LIG 0.050576 - 41 H2 -4.018 -2.567 12.650 cb 1 LIG 0.050576 - 42 H3 -5.331 -3.281 13.589 ci 1 LIG 0.050576 - 43 H4 -2.210 -3.653 16.261 cj 1 LIG 0.148721 - 44 H5 0.191 -3.210 16.503 ck 1 LIG 0.139716 - 45 H6 2.025 -1.886 16.047 cm 1 LIG 0.357921 - 46 H7 5.170 2.003 13.372 cn 1 LIG 0.114408 - 47 H8 6.766 0.974 15.290 ct 1 LIG 0.144898 - 48 H9 6.209 -0.833 17.330 cw 1 LIG 0.139486 - 49 H10 4.593 2.331 11.200 da 1 LIG 0.151748 - 50 H11 3.834 3.794 9.384 db 1 LIG 0.139333 - 51 H12 1.456 4.435 9.217 dc 1 LIG 0.168029 - 52 H13 0.605 2.213 12.781 dd 1 LIG 0.133345 - 53 H14 -0.512 4.299 12.914 de 1 LIG 0.286293 - 54 H15 -1.879 5.798 14.059 df 1 LIG 0.144691 - 55 H16 -4.186 6.583 14.472 dg 1 LIG 0.145090 - 56 H17 -6.551 6.184 14.089 dh 1 LIG 0.010022 - 57 H18 -7.110 5.297 12.651 di 1 LIG 0.010022 - 58 H19 -5.531 4.449 11.012 dj 1 LIG 0.145090 - 59 H20 -3.224 3.664 10.599 dk 1 LIG 0.144691 - 60 H21 -0.155 -0.017 13.634 dl 1 LIG 0.196771 - 61 H22 -2.685 1.226 11.879 dm 1 LIG 0.057884 - 62 H23 -1.222 0.213 11.920 dn 1 LIG 0.057884 - 63 H24 -1.548 1.359 13.242 do 1 LIG 0.057884 -@BOND - 1 1 2 1 - 2 1 40 1 - 3 1 41 1 - 4 1 42 1 - 5 2 3 1 - 6 3 4 2 - 7 3 37 1 - 8 4 5 1 - 9 4 43 1 - 10 5 6 2 - 11 5 44 1 - 12 6 7 1 - 13 6 36 1 - 14 7 8 1 - 15 7 45 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 46 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 47 1 - 27 14 15 1 - 28 14 48 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 49 1 - 34 19 20 2 - 35 19 50 1 - 36 20 21 1 - 37 20 51 1 - 38 21 22 2 - 39 21 23 1 - 40 22 52 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 53 1 - 45 26 27 2 - 46 26 35 1 - 47 27 28 1 - 48 27 54 1 - 49 28 29 2 - 50 28 55 1 - 51 29 30 1 - 52 29 34 1 - 53 30 31 1 - 54 30 56 1 - 55 30 57 1 - 56 31 32 2 - 57 31 33 1 - 58 34 35 2 - 59 34 58 1 - 60 35 59 1 - 61 36 37 2 - 62 36 60 1 - 63 37 38 1 - 64 38 39 1 - 65 39 61 1 - 66 39 62 1 - 67 39 63 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264998/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3264998/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3264998/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3264998/vacuum_gaff.frcmod deleted file mode 100644 index 524dd9f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/vacuum_gaff.frcmod +++ /dev/null @@ -1,497 +0,0 @@ -Force Field parameters of GHMVPMZBVJXDGR-UHFFFAOYSA-M from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 15.999 -bs 15.999 -bt 12.011 -bu 12.011 -bv 12.011 -bw 12.011 -bx 15.999 -by 12.011 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bw 378.600 1.398 -ae-af 378.600 1.398 -ae-cj 395.700 1.086 -af-ah 378.600 1.398 -af-ck 395.700 1.086 -ah-ai 347.100 1.386 -ah-bv 378.600 1.398 -ai-aj 363.500 1.373 -ai-cm 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cn 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-ct 403.900 1.082 -av-aw 369.100 1.369 -av-cw 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-da 395.700 1.086 -bb-bc 378.600 1.398 -bb-db 395.700 1.086 -bc-bd 378.600 1.398 -bc-dc 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dd 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-de 527.300 1.013 -bk-bl 378.600 1.398 -bk-bu 378.600 1.398 -bl-bm 378.600 1.398 -bl-df 395.700 1.086 -bm-bn 378.600 1.398 -bm-dg 395.700 1.086 -bn-bo 250.300 1.516 -bn-bt 378.600 1.398 -bo-bp 243.200 1.524 -bo-dh 375.900 1.097 -bo-di 375.900 1.097 -bp-bq 652.600 1.218 -bp-bs 652.600 1.218 -bt-bu 378.600 1.398 -bt-dj 395.700 1.086 -bu-dk 395.700 1.086 -bv-bw 378.600 1.398 -bv-dl 395.700 1.086 -bw-bx 357.500 1.370 -bx-by 284.800 1.432 -by-dm 375.900 1.097 -by-dn 375.900 1.097 -by-do 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bw 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-cj 48.700 119.880 -ad-bw-bv 68.800 120.020 -ad-bw-bx 87.300 119.200 -ae-ad-bw 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-ck 48.700 119.880 -af-ae-cj 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bv 68.800 120.020 -ah-af-ck 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cm 48.800 116.070 -ah-bv-bw 68.800 120.020 -ah-bv-dl 48.700 119.880 -ai-ah-bv 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cm 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cn 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cn 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-ct 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-cw 47.800 128.480 -av-aq-ct 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-cw 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-da 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dd 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-db 48.700 119.880 -bb-az-da 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dc 48.700 119.880 -bc-bb-db 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dc 48.700 119.880 -bd-bf-dd 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-de 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bu 85.600 120.190 -bk-bj-de 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-df 48.700 119.880 -bk-bu-bt 68.800 120.020 -bk-bu-dk 48.700 119.880 -bl-bk-bu 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dg 48.700 119.880 -bm-bl-df 48.700 119.880 -bm-bn-bo 65.600 120.770 -bm-bn-bt 68.800 120.020 -bn-bm-dg 48.700 119.880 -bn-bo-bp 65.800 111.010 -bn-bo-dh 47.300 110.470 -bn-bo-di 47.300 110.470 -bn-bt-bu 68.800 120.020 -bn-bt-dj 48.700 119.880 -bo-bn-bt 65.600 120.770 -bo-bp-bq 84.600 123.200 -bo-bp-bs 84.600 123.200 -bp-bo-dh 47.400 108.770 -bp-bo-di 47.400 108.770 -bq-bp-bs 118.800 130.250 -bt-bu-dk 48.700 119.880 -bu-bt-dj 48.700 119.880 -bv-bw-bx 87.300 119.200 -bw-bv-dl 48.700 119.880 -bw-bx-by 66.100 117.960 -bx-by-dm 62.400 109.780 -bx-by-dn 62.400 109.780 -bx-by-do 62.400 109.780 -bz-aa-cb 38.800 108.460 -bz-aa-ci 38.800 108.460 -cb-aa-ci 38.800 108.460 -dh-bo-di 39.000 107.580 -dm-by-dn 38.800 108.460 -dm-by-do 38.800 108.460 -dn-by-do 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bw 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bw-bv-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bw-bv-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bw-bx-by 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bw-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bv-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bv-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bv-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bu 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-de 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-de 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bt-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bu-bt-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bt-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bt-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bt-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bt-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bt-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dh 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dh 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-di 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-di 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dh 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-dh 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-di 1 0.830000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bs-bp-bo-di 1 -0.040000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-bn-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bn-bo-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bn-bo-di 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bk-bj-de 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bk-bl-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ah-af-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ah-ai-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-by 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ad-ae-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-dm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-dn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-bw-bv-dl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ae-af-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-aq-av-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-az-bb-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bb-bc-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bl-bm-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dj-bt-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bw 1.100000 180.000 2.0 -ad-af-ae-cj 1.100000 180.000 2.0 -ae-ah-af-ck 1.100000 180.000 2.0 -af-ai-ah-bv 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cn 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-ct 1.100000 180.000 2.0 -aq-aw-av-cw 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-da 1.100000 180.000 2.0 -az-bc-bb-db 1.100000 180.000 2.0 -bb-bd-bc-dc 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dd 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bu 1.100000 180.000 2.0 -bk-bm-bl-df 1.100000 180.000 2.0 -bl-bn-bm-dg 1.100000 180.000 2.0 -bm-bo-bn-bt 1.100000 180.000 2.0 -bo-bq-bp-bs 1.100000 180.000 2.0 -bn-bu-bt-dj 1.100000 180.000 2.0 -bk-bt-bu-dk 1.100000 180.000 2.0 -ah-bw-bv-dl 1.100000 180.000 2.0 -ad-bv-bw-bx 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.90689 0.10780 -bp 1.86059 0.09880 -bq 1.71069 0.14630 -bs 1.71069 0.14630 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.86059 0.09880 -bx 1.77130 0.07260 -by 1.90689 0.10780 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 0.62100 0.01000 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 0.62100 0.01000 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.45931 0.02080 -di 1.45931 0.02080 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.47351 0.01610 -dm 1.35930 0.02080 -dn 1.35930 0.02080 -do 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264998/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3264998/vacuum_stxat.mol2 deleted file mode 100644 index a1cc6af..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/vacuum_stxat.mol2 +++ /dev/null @@ -1,139 +0,0 @@ -@MOLECULE -LIG -63 67 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.070504 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.360299 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.187616 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.223199 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.226441 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.272023 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.561087 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.436642 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.554797 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.215011 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.127690 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.067249 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.164844 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.028647 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.525518 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.163596 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.099622 - 18 C13 3.557 2.628 11.167 ca 1 LIG -0.191961 - 19 C14 3.129 3.450 10.128 ca 1 LIG -0.138779 - 20 C15 1.788 3.808 10.032 ca 1 LIG -0.180513 - 21 C16 0.866 3.371 10.989 ca 1 LIG 0.014785 - 22 C17 1.314 2.558 12.042 ca 1 LIG -0.251302 - 23 C18 -0.578 3.765 10.896 c 1 LIG 0.656428 - 24 O2 -1.270 3.688 9.884 o 1 LIG -0.610452 - 25 N5 -1.045 4.219 12.059 ns 1 LIG -0.495723 - 26 C19 -2.408 4.683 12.303 ca 1 LIG 0.190805 - 27 C20 -2.678 5.503 13.392 ca 1 LIG -0.213659 - 28 C21 -3.976 5.944 13.624 ca 1 LIG -0.193862 - 29 C22 -5.003 5.564 12.768 ca 1 LIG 0.101035 - 30 C23 -6.403 6.040 13.019 c3 1 LIG -0.069513 - 31 C24 -6.625 7.340 12.303 c 1 LIG 1.083443 - 32 O3 -7.506 7.452 11.439 o 1 LIG -0.875354 - 33 O4 -5.898 8.298 12.605 o 1 LIG -0.875354 - 34 C25 -4.732 4.744 11.679 ca 1 LIG -0.193862 - 35 C26 -3.434 4.303 11.447 ca 1 LIG -0.213659 - 36 C27 -0.566 -0.826 14.211 ca 1 LIG -0.297909 - 37 C28 -1.939 -1.076 14.058 ca 1 LIG 0.201852 - 38 O5 -2.699 -0.305 13.202 os 1 LIG -0.352820 - 39 C29 -2.002 0.675 12.525 c3 1 LIG 0.063679 - 40 H1 -3.753 -4.071 13.551 h1 1 LIG 0.050576 - 41 H2 -4.018 -2.567 12.650 h1 1 LIG 0.050576 - 42 H3 -5.331 -3.281 13.589 h1 1 LIG 0.050576 - 43 H4 -2.210 -3.653 16.261 ha 1 LIG 0.148721 - 44 H5 0.191 -3.210 16.503 ha 1 LIG 0.139716 - 45 H6 2.025 -1.886 16.047 hn 1 LIG 0.357921 - 46 H7 5.170 2.003 13.372 h4 1 LIG 0.114408 - 47 H8 6.766 0.974 15.290 h4 1 LIG 0.144898 - 48 H9 6.209 -0.833 17.330 h4 1 LIG 0.139486 - 49 H10 4.593 2.331 11.200 ha 1 LIG 0.151748 - 50 H11 3.834 3.794 9.384 ha 1 LIG 0.139333 - 51 H12 1.456 4.435 9.217 ha 1 LIG 0.168029 - 52 H13 0.605 2.213 12.781 ha 1 LIG 0.133345 - 53 H14 -0.512 4.299 12.914 hn 1 LIG 0.286293 - 54 H15 -1.879 5.798 14.059 ha 1 LIG 0.144691 - 55 H16 -4.186 6.583 14.472 ha 1 LIG 0.145090 - 56 H17 -6.551 6.184 14.089 hc 1 LIG 0.010022 - 57 H18 -7.110 5.297 12.651 hc 1 LIG 0.010022 - 58 H19 -5.531 4.449 11.012 ha 1 LIG 0.145090 - 59 H20 -3.224 3.664 10.599 ha 1 LIG 0.144691 - 60 H21 -0.155 -0.017 13.634 ha 1 LIG 0.196771 - 61 H22 -2.685 1.226 11.879 h1 1 LIG 0.057884 - 62 H23 -1.222 0.213 11.920 h1 1 LIG 0.057884 - 63 H24 -1.548 1.359 13.242 h1 1 LIG 0.057884 -@BOND - 1 1 2 1 - 2 1 40 1 - 3 1 41 1 - 4 1 42 1 - 5 2 3 1 - 6 3 4 2 - 7 3 37 1 - 8 4 5 1 - 9 4 43 1 - 10 5 6 2 - 11 5 44 1 - 12 6 7 1 - 13 6 36 1 - 14 7 8 1 - 15 7 45 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 46 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 47 1 - 27 14 15 1 - 28 14 48 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 49 1 - 34 19 20 2 - 35 19 50 1 - 36 20 21 1 - 37 20 51 1 - 38 21 22 2 - 39 21 23 1 - 40 22 52 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 53 1 - 45 26 27 2 - 46 26 35 1 - 47 27 28 1 - 48 27 54 1 - 49 28 29 2 - 50 28 55 1 - 51 29 30 1 - 52 29 34 1 - 53 30 31 1 - 54 30 56 1 - 55 30 57 1 - 56 31 32 2 - 57 31 33 1 - 58 34 35 2 - 59 34 58 1 - 60 35 59 1 - 61 36 37 2 - 62 36 60 1 - 63 37 38 1 - 64 38 39 1 - 65 39 61 1 - 66 39 62 1 - 67 39 63 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264998/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3264998/vacuum_sybyl.mol2 deleted file mode 100644 index 58927b2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264998/vacuum_sybyl.mol2 +++ /dev/null @@ -1,139 +0,0 @@ -@MOLECULE -LIG -63 67 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.070504 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.360299 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.187616 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.223199 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.226441 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.272023 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.561087 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.436642 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.554797 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.215011 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.127690 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.067249 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.164844 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.028647 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.525518 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.163596 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.099622 - 18 C13 3.557 2.628 11.167 C.az 1 LIG -0.191961 - 19 C14 3.129 3.450 10.128 C.bb 1 LIG -0.138779 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG -0.180513 - 21 C16 0.866 3.371 10.989 C.bd 1 LIG 0.014785 - 22 C17 1.314 2.558 12.042 C.bf 1 LIG -0.251302 - 23 C18 -0.578 3.765 10.896 C.bg 1 LIG 0.656428 - 24 O2 -1.270 3.688 9.884 O.bh 1 LIG -0.610452 - 25 N5 -1.045 4.219 12.059 N.bj 1 LIG -0.495723 - 26 C19 -2.408 4.683 12.303 C.bk 1 LIG 0.190805 - 27 C20 -2.678 5.503 13.392 C.bl 1 LIG -0.213659 - 28 C21 -3.976 5.944 13.624 C.bm 1 LIG -0.193862 - 29 C22 -5.003 5.564 12.768 C.bn 1 LIG 0.101035 - 30 C23 -6.403 6.040 13.019 C.bo 1 LIG -0.069513 - 31 C24 -6.625 7.340 12.303 C.bp 1 LIG 1.083443 - 32 O3 -7.506 7.452 11.439 O.bq 1 LIG -0.875354 - 33 O4 -5.898 8.298 12.605 O.bs 1 LIG -0.875354 - 34 C25 -4.732 4.744 11.679 C.bt 1 LIG -0.193862 - 35 C26 -3.434 4.303 11.447 C.bu 1 LIG -0.213659 - 36 C27 -0.566 -0.826 14.211 C.bv 1 LIG -0.297909 - 37 C28 -1.939 -1.076 14.058 C.bw 1 LIG 0.201852 - 38 O5 -2.699 -0.305 13.202 O.bx 1 LIG -0.352820 - 39 C29 -2.002 0.675 12.525 C.by 1 LIG 0.063679 - 40 H1 -3.753 -4.071 13.551 H.bz 1 LIG 0.050576 - 41 H2 -4.018 -2.567 12.650 H.cb 1 LIG 0.050576 - 42 H3 -5.331 -3.281 13.589 H.ci 1 LIG 0.050576 - 43 H4 -2.210 -3.653 16.261 H.cj 1 LIG 0.148721 - 44 H5 0.191 -3.210 16.503 H.ck 1 LIG 0.139716 - 45 H6 2.025 -1.886 16.047 H.cm 1 LIG 0.357921 - 46 H7 5.170 2.003 13.372 H.cn 1 LIG 0.114408 - 47 H8 6.766 0.974 15.290 H.ct 1 LIG 0.144898 - 48 H9 6.209 -0.833 17.330 H.cw 1 LIG 0.139486 - 49 H10 4.593 2.331 11.200 H.da 1 LIG 0.151748 - 50 H11 3.834 3.794 9.384 H.db 1 LIG 0.139333 - 51 H12 1.456 4.435 9.217 H.dc 1 LIG 0.168029 - 52 H13 0.605 2.213 12.781 H.dd 1 LIG 0.133345 - 53 H14 -0.512 4.299 12.914 H.de 1 LIG 0.286293 - 54 H15 -1.879 5.798 14.059 H.df 1 LIG 0.144691 - 55 H16 -4.186 6.583 14.472 H.dg 1 LIG 0.145090 - 56 H17 -6.551 6.184 14.089 H.dh 1 LIG 0.010022 - 57 H18 -7.110 5.297 12.651 H.di 1 LIG 0.010022 - 58 H19 -5.531 4.449 11.012 H.dj 1 LIG 0.145090 - 59 H20 -3.224 3.664 10.599 H.dk 1 LIG 0.144691 - 60 H21 -0.155 -0.017 13.634 H.dl 1 LIG 0.196771 - 61 H22 -2.685 1.226 11.879 H.dm 1 LIG 0.057884 - 62 H23 -1.222 0.213 11.920 H.dn 1 LIG 0.057884 - 63 H24 -1.548 1.359 13.242 H.do 1 LIG 0.057884 -@BOND - 1 1 2 1 - 2 1 40 1 - 3 1 41 1 - 4 1 42 1 - 5 2 3 1 - 6 3 4 2 - 7 3 37 1 - 8 4 5 1 - 9 4 43 1 - 10 5 6 2 - 11 5 44 1 - 12 6 7 1 - 13 6 36 1 - 14 7 8 1 - 15 7 45 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 46 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 47 1 - 27 14 15 1 - 28 14 48 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 49 1 - 34 19 20 2 - 35 19 50 1 - 36 20 21 1 - 37 20 51 1 - 38 21 22 2 - 39 21 23 1 - 40 22 52 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 53 1 - 45 26 27 2 - 46 26 35 1 - 47 27 28 1 - 48 27 54 1 - 49 28 29 2 - 50 28 55 1 - 51 29 30 1 - 52 29 34 1 - 53 30 31 1 - 54 30 56 1 - 55 30 57 1 - 56 31 32 2 - 57 31 33 1 - 58 34 35 2 - 59 34 58 1 - 60 35 59 1 - 61 36 37 2 - 62 36 60 1 - 63 37 38 1 - 64 38 39 1 - 65 39 61 1 - 66 39 62 1 - 67 39 63 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264999/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3264999/L1.frcmod deleted file mode 100644 index 821f590..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/L1.frcmod +++ /dev/null @@ -1,485 +0,0 @@ -Force Field parameters of INQBXHNWQRFGIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 14.007 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 272.700 1.491 -bo-bp 378.600 1.398 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 356.200 1.379 -bt-di 527.300 1.013 -bt-dj 527.300 1.013 -bu-bv 378.600 1.398 -bu-dk 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dl 375.900 1.097 -bx-dm 375.900 1.097 -bx-dn 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-dk 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 66.400 120.330 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dg 48.700 119.880 -bn-bq-bs 86.200 122.600 -bn-bq-bt 85.400 115.250 -bo-bn-bq 66.400 120.330 -bo-bp-dh 48.700 119.880 -bp-bo-dg 48.700 119.880 -bq-bt-di 48.700 117.550 -bq-bt-dj 48.700 117.550 -bs-bq-bt 113.800 123.050 -bu-bv-bw 87.300 119.200 -bv-bu-dk 48.700 119.880 -bv-bw-bx 66.100 117.960 -bw-bx-dl 62.400 109.780 -bw-bx-dm 62.400 109.780 -bw-bx-dn 62.400 109.780 -by-aa-bz 38.800 108.460 -by-aa-cb 38.800 108.460 -bz-aa-cb 38.800 108.460 -di-bt-dj 39.000 117.950 -dl-bx-dm 38.800 108.460 -dl-bx-dn 38.800 108.460 -dm-bx-dn 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bu-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bt-di 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bt-dj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-di 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-di 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ci 1.100000 180.000 2.0 -ae-ah-af-cj 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cm 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-cw 1.100000 180.000 2.0 -az-bc-bb-da 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dc 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-de 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-dg 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bn-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-dk 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.88517 0.08510 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 -dj 0.62100 0.01000 -dk 1.47351 0.01610 -dl 1.35930 0.02080 -dm 1.35930 0.02080 -dn 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264999/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3264999/L1.mol2 deleted file mode 100644 index 8773836..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/L1.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -L1 -62 66 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L1 0.064826 - 2 O1 -3.874 -2.353 14.717 ab 1 L1 -0.351728 - 3 C2 -2.526 -2.106 14.805 ad 1 L1 0.191927 - 4 C3 -1.750 -2.867 15.680 ae 1 L1 -0.222241 - 5 C4 -0.386 -2.611 15.815 af 1 L1 -0.223361 - 6 C5 0.222 -1.583 15.089 ah 1 L1 0.271937 - 7 N1 1.593 -1.349 15.306 ai 1 L1 -0.565157 - 8 C6 2.545 -0.469 14.754 aj 1 L1 0.446907 - 9 N2 2.218 0.355 13.719 ak 1 L1 -0.556367 - 10 C7 3.123 1.241 13.218 an 1 L1 0.208937 - 11 C8 4.421 1.304 13.717 ao 1 L1 -0.118578 - 12 N3 4.748 0.492 14.765 ap 1 L1 0.063775 - 13 C9 5.890 0.384 15.504 aq 1 L1 -0.163169 - 14 C10 5.572 -0.509 16.518 av 1 L1 0.031750 - 15 N4 4.382 -1.054 16.392 aw 1 L1 -0.513419 - 16 C11 3.833 -0.417 15.325 ax 1 L1 0.172907 - 17 C12 2.656 2.156 12.134 ay 1 L1 0.114731 - 18 C13 3.557 2.628 11.167 az 1 L1 -0.180697 - 19 C14 3.129 3.450 10.128 bb 1 L1 -0.133500 - 20 C15 1.788 3.808 10.032 bc 1 L1 -0.174938 - 21 C16 0.866 3.371 10.989 bd 1 L1 0.013157 - 22 C17 1.314 2.558 12.042 bf 1 L1 -0.248411 - 23 C18 -0.578 3.765 10.896 bg 1 L1 0.702061 - 24 O2 -1.292 3.612 9.909 bh 1 L1 -0.604064 - 25 N5 -1.017 4.314 12.028 bj 1 L1 -0.494143 - 26 C19 -2.372 4.804 12.264 bk 1 L1 0.215363 - 27 C20 -3.419 4.363 11.464 bl 1 L1 -0.208994 - 28 C21 -4.709 4.829 11.688 bm 1 L1 -0.182302 - 29 C22 -4.952 5.736 12.713 bn 1 L1 0.005841 - 30 C23 -3.905 6.177 13.513 bo 1 L1 -0.182302 - 31 C24 -2.615 5.711 13.289 bp 1 L1 -0.208994 - 32 C25 -6.344 6.239 12.955 bq 1 L1 0.750608 - 33 O3 -7.261 6.209 12.139 bs 1 L1 -0.627437 - 34 N6 -6.485 6.736 14.184 bt 1 L1 -0.927026 - 35 C26 -0.566 -0.826 14.211 bu 1 L1 -0.299958 - 36 C27 -1.939 -1.076 14.058 bv 1 L1 0.202225 - 37 O4 -2.699 -0.305 13.202 bw 1 L1 -0.346615 - 38 C28 -2.002 0.675 12.525 bx 1 L1 0.061449 - 39 H1 -3.753 -4.071 13.551 by 1 L1 0.055720 - 40 H2 -4.018 -2.567 12.650 bz 1 L1 0.055720 - 41 H3 -5.331 -3.281 13.589 cb 1 L1 0.055720 - 42 H4 -2.210 -3.653 16.261 ci 1 L1 0.155959 - 43 H5 0.191 -3.210 16.503 cj 1 L1 0.145028 - 44 H6 2.025 -1.886 16.047 ck 1 L1 0.365495 - 45 H7 5.170 2.003 13.372 cm 1 L1 0.119707 - 46 H8 6.766 0.974 15.290 cn 1 L1 0.150530 - 47 H9 6.209 -0.833 17.330 ct 1 L1 0.151080 - 48 H10 4.593 2.331 11.200 cw 1 L1 0.162531 - 49 H11 3.834 3.794 9.384 da 1 L1 0.154875 - 50 H12 1.456 4.435 9.217 db 1 L1 0.171219 - 51 H13 0.605 2.213 12.781 dc 1 L1 0.137564 - 52 H14 -0.465 4.459 12.862 dd 1 L1 0.303095 - 53 H15 -3.230 3.657 10.666 de 1 L1 0.167302 - 54 H16 -5.524 4.486 11.065 df 1 L1 0.158945 - 55 H17 -4.094 6.883 14.311 dg 1 L1 0.158945 - 56 H18 -1.800 6.054 13.912 dh 1 L1 0.167302 - 57 H19 -7.335 7.129 14.564 di 1 L1 0.405126 - 58 H20 -5.760 6.780 14.885 dj 1 L1 0.405126 - 59 H21 -0.155 -0.017 13.634 dk 1 L1 0.194833 - 60 H22 -2.685 1.226 11.879 dl 1 L1 0.057727 - 61 H23 -1.222 0.213 11.920 dm 1 L1 0.057727 - 62 H24 -1.548 1.359 13.242 dn 1 L1 0.057727 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 34 57 1 - 59 34 58 1 - 60 35 36 2 - 61 35 59 1 - 62 36 37 1 - 63 37 38 1 - 64 38 60 1 - 65 38 61 1 - 66 38 62 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264999/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3264999/L2.frcmod deleted file mode 100644 index 821f590..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/L2.frcmod +++ /dev/null @@ -1,485 +0,0 @@ -Force Field parameters of INQBXHNWQRFGIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 14.007 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 272.700 1.491 -bo-bp 378.600 1.398 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 356.200 1.379 -bt-di 527.300 1.013 -bt-dj 527.300 1.013 -bu-bv 378.600 1.398 -bu-dk 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dl 375.900 1.097 -bx-dm 375.900 1.097 -bx-dn 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-dk 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 66.400 120.330 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dg 48.700 119.880 -bn-bq-bs 86.200 122.600 -bn-bq-bt 85.400 115.250 -bo-bn-bq 66.400 120.330 -bo-bp-dh 48.700 119.880 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0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.88517 0.08510 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 -dj 0.62100 0.01000 -dk 1.47351 0.01610 -dl 1.35930 0.02080 -dm 1.35930 0.02080 -dn 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264999/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3264999/L2.mol2 deleted file mode 100644 index 4827af8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/L2.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -L2 -62 66 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L2 0.064826 - 2 O1 -3.874 -2.353 14.717 ab 1 L2 -0.351728 - 3 C2 -2.526 -2.106 14.805 ad 1 L2 0.191927 - 4 C3 -1.750 -2.867 15.680 ae 1 L2 -0.222241 - 5 C4 -0.386 -2.611 15.815 af 1 L2 -0.223361 - 6 C5 0.222 -1.583 15.089 ah 1 L2 0.271937 - 7 N1 1.593 -1.349 15.306 ai 1 L2 -0.565157 - 8 C6 2.545 -0.469 14.754 aj 1 L2 0.446907 - 9 N2 2.218 0.355 13.719 ak 1 L2 -0.556367 - 10 C7 3.123 1.241 13.218 an 1 L2 0.208937 - 11 C8 4.421 1.304 13.717 ao 1 L2 -0.118578 - 12 N3 4.748 0.492 14.765 ap 1 L2 0.063775 - 13 C9 5.890 0.384 15.504 aq 1 L2 -0.163169 - 14 C10 5.572 -0.509 16.518 av 1 L2 0.031750 - 15 N4 4.382 -1.054 16.392 aw 1 L2 -0.513419 - 16 C11 3.833 -0.417 15.325 ax 1 L2 0.172907 - 17 C12 2.656 2.156 12.134 ay 1 L2 0.114731 - 18 C13 3.557 2.628 11.167 az 1 L2 -0.180697 - 19 C14 3.129 3.450 10.128 bb 1 L2 -0.133500 - 20 C15 1.788 3.808 10.032 bc 1 L2 -0.174938 - 21 C16 0.866 3.371 10.989 bd 1 L2 0.013157 - 22 C17 1.314 2.558 12.042 bf 1 L2 -0.248411 - 23 C18 -0.578 3.765 10.896 bg 1 L2 0.702061 - 24 O2 -1.292 3.612 9.909 bh 1 L2 -0.604064 - 25 N5 -1.017 4.314 12.028 bj 1 L2 -0.494143 - 26 C19 -2.372 4.804 12.264 bk 1 L2 0.215363 - 27 C20 -3.419 4.363 11.464 bl 1 L2 -0.208994 - 28 C21 -4.709 4.829 11.688 bm 1 L2 -0.182302 - 29 C22 -4.952 5.736 12.713 bn 1 L2 0.005841 - 30 C23 -3.905 6.177 13.513 bo 1 L2 -0.182302 - 31 C24 -2.615 5.711 13.289 bp 1 L2 -0.208994 - 32 C25 -6.344 6.239 12.955 bq 1 L2 0.750608 - 33 O3 -7.261 6.209 12.139 bs 1 L2 -0.627437 - 34 N6 -6.485 6.736 14.184 bt 1 L2 -0.927026 - 35 C26 -0.566 -0.826 14.211 bu 1 L2 -0.299958 - 36 C27 -1.939 -1.076 14.058 bv 1 L2 0.202225 - 37 O4 -2.699 -0.305 13.202 bw 1 L2 -0.346615 - 38 C28 -2.002 0.675 12.525 bx 1 L2 0.061449 - 39 H1 -3.753 -4.071 13.551 by 1 L2 0.055720 - 40 H2 -4.018 -2.567 12.650 bz 1 L2 0.055720 - 41 H3 -5.331 -3.281 13.589 cb 1 L2 0.055720 - 42 H4 -2.210 -3.653 16.261 ci 1 L2 0.155959 - 43 H5 0.191 -3.210 16.503 cj 1 L2 0.145028 - 44 H6 2.025 -1.886 16.047 ck 1 L2 0.365495 - 45 H7 5.170 2.003 13.372 cm 1 L2 0.119707 - 46 H8 6.766 0.974 15.290 cn 1 L2 0.150530 - 47 H9 6.209 -0.833 17.330 ct 1 L2 0.151080 - 48 H10 4.593 2.331 11.200 cw 1 L2 0.162531 - 49 H11 3.834 3.794 9.384 da 1 L2 0.154875 - 50 H12 1.456 4.435 9.217 db 1 L2 0.171219 - 51 H13 0.605 2.213 12.781 dc 1 L2 0.137564 - 52 H14 -0.465 4.459 12.862 dd 1 L2 0.303095 - 53 H15 -3.230 3.657 10.666 de 1 L2 0.167302 - 54 H16 -5.524 4.486 11.065 df 1 L2 0.158945 - 55 H17 -4.094 6.883 14.311 dg 1 L2 0.158945 - 56 H18 -1.800 6.054 13.912 dh 1 L2 0.167302 - 57 H19 -7.335 7.129 14.564 di 1 L2 0.405126 - 58 H20 -5.760 6.780 14.885 dj 1 L2 0.405126 - 59 H21 -0.155 -0.017 13.634 dk 1 L2 0.194833 - 60 H22 -2.685 1.226 11.879 dl 1 L2 0.057727 - 61 H23 -1.222 0.213 11.920 dm 1 L2 0.057727 - 62 H24 -1.548 1.359 13.242 dn 1 L2 0.057727 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 34 57 1 - 59 34 58 1 - 60 35 36 2 - 61 35 59 1 - 62 36 37 1 - 63 37 38 1 - 64 38 60 1 - 65 38 61 1 - 66 38 62 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264999/leaprc_header b/atm/syk/input/forcefield/CHEMBL3264999/leaprc_header deleted file mode 100644 index 14a79e5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/leaprc_header +++ /dev/null @@ -1,65 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "O" "sp2" } - { "bt" "N" "sp3" } - { "bu" "C" "sp2" } - { "bv" "C" "sp2" } - { "bw" "O" "sp3" } - { "bx" "C" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3264999/ligand.ac b/atm/syk/input/forcefield/CHEMBL3264999/ligand.ac deleted file mode 100644 index 303d2d8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/ligand.ac +++ /dev/null @@ -1,130 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H24 C28 N6 O4 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 C16 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 22 C17 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 23 C18 MOL 1 -0.578 3.765 10.896 0.000000 c -ATOM 24 O2 MOL 1 -1.292 3.612 9.909 0.000000 o -ATOM 25 N5 MOL 1 -1.017 4.314 12.028 0.000000 ns -ATOM 26 C19 MOL 1 -2.372 4.804 12.264 0.000000 ca -ATOM 27 C20 MOL 1 -3.419 4.363 11.464 0.000000 ca -ATOM 28 C21 MOL 1 -4.709 4.829 11.688 0.000000 ca -ATOM 29 C22 MOL 1 -4.952 5.736 12.713 0.000000 ca -ATOM 30 C23 MOL 1 -3.905 6.177 13.513 0.000000 ca -ATOM 31 C24 MOL 1 -2.615 5.711 13.289 0.000000 ca -ATOM 32 C25 MOL 1 -6.344 6.239 12.955 0.000000 c -ATOM 33 O3 MOL 1 -7.261 6.209 12.139 0.000000 o -ATOM 34 N6 MOL 1 -6.485 6.736 14.184 0.000000 nt -ATOM 35 C26 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 36 C27 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 37 O4 MOL 1 -2.699 -0.305 13.202 0.000000 os -ATOM 38 C28 MOL 1 -2.002 0.675 12.525 0.000000 c3 -ATOM 39 H1 MOL 1 -3.753 -4.071 13.551 0.000000 h1 -ATOM 40 H2 MOL 1 -4.018 -2.567 12.650 0.000000 h1 -ATOM 41 H3 MOL 1 -5.331 -3.281 13.589 0.000000 h1 -ATOM 42 H4 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 43 H5 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 44 H6 MOL 1 2.025 -1.886 16.047 0.000000 hn -ATOM 45 H7 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 46 H8 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 47 H9 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 48 H10 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 49 H11 MOL 1 3.834 3.794 9.384 0.000000 ha -ATOM 50 H12 MOL 1 1.456 4.435 9.217 0.000000 ha -ATOM 51 H13 MOL 1 0.605 2.213 12.781 0.000000 ha -ATOM 52 H14 MOL 1 -0.465 4.459 12.862 0.000000 hn -ATOM 53 H15 MOL 1 -3.230 3.657 10.666 0.000000 ha -ATOM 54 H16 MOL 1 -5.524 4.486 11.065 0.000000 ha -ATOM 55 H17 MOL 1 -4.094 6.883 14.311 0.000000 ha -ATOM 56 H18 MOL 1 -1.800 6.054 13.912 0.000000 ha -ATOM 57 H19 MOL 1 -7.335 7.129 14.564 0.000000 hn -ATOM 58 H20 MOL 1 -5.760 6.780 14.885 0.000000 hn -ATOM 59 H21 MOL 1 -0.155 -0.017 13.634 0.000000 ha -ATOM 60 H22 MOL 1 -2.685 1.226 11.879 0.000000 h1 -ATOM 61 H23 MOL 1 -1.222 0.213 11.920 0.000000 h1 -ATOM 62 H24 MOL 1 -1.548 1.359 13.242 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 39 1 C1 H1 -BOND 3 1 40 1 C1 H2 -BOND 4 1 41 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 36 8 C2 C27 -BOND 8 4 5 8 C3 C4 -BOND 9 4 42 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 43 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 35 8 C5 C26 -BOND 14 7 8 1 N1 C6 -BOND 15 7 44 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 45 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 46 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 47 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 48 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 49 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 50 1 C15 H12 -BOND 38 21 22 7 C16 C17 -BOND 39 21 23 1 C16 C18 -BOND 40 22 51 1 C17 H13 -BOND 41 23 24 2 C18 O2 -BOND 42 23 25 1 C18 N5 -BOND 43 25 26 1 N5 C19 -BOND 44 25 52 1 N5 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 31 8 C19 C24 -BOND 47 27 28 8 C20 C21 -BOND 48 27 53 1 C20 H15 -BOND 49 28 29 7 C21 C22 -BOND 50 28 54 1 C21 H16 -BOND 51 29 30 8 C22 C23 -BOND 52 29 32 1 C22 C25 -BOND 53 30 31 7 C23 C24 -BOND 54 30 55 1 C23 H17 -BOND 55 31 56 1 C24 H18 -BOND 56 32 33 2 C25 O3 -BOND 57 32 34 1 C25 N6 -BOND 58 34 57 1 N6 H19 -BOND 59 34 58 1 N6 H20 -BOND 60 35 36 7 C26 C27 -BOND 61 35 59 1 C26 H21 -BOND 62 36 37 1 C27 O4 -BOND 63 37 38 1 O4 C28 -BOND 64 38 60 1 C28 H22 -BOND 65 38 61 1 C28 H23 -BOND 66 38 62 1 C28 H24 diff --git a/atm/syk/input/forcefield/CHEMBL3264999/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3264999/ligand.stxff deleted file mode 100644 index 230045c..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/ligand.stxff +++ /dev/null @@ -1,165 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3264999/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3264999/vacuum.frcmod deleted file mode 100644 index 821f590..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/vacuum.frcmod +++ /dev/null @@ -1,485 +0,0 @@ -Force Field parameters of INQBXHNWQRFGIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 14.007 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 272.700 1.491 -bo-bp 378.600 1.398 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 356.200 1.379 -bt-di 527.300 1.013 -bt-dj 527.300 1.013 -bu-bv 378.600 1.398 -bu-dk 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dl 375.900 1.097 -bx-dm 375.900 1.097 -bx-dn 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-dk 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 66.400 120.330 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dg 48.700 119.880 -bn-bq-bs 86.200 122.600 -bn-bq-bt 85.400 115.250 -bo-bn-bq 66.400 120.330 -bo-bp-dh 48.700 119.880 -bp-bo-dg 48.700 119.880 -bq-bt-di 48.700 117.550 -bq-bt-dj 48.700 117.550 -bs-bq-bt 113.800 123.050 -bu-bv-bw 87.300 119.200 -bv-bu-dk 48.700 119.880 -bv-bw-bx 66.100 117.960 -bw-bx-dl 62.400 109.780 -bw-bx-dm 62.400 109.780 -bw-bx-dn 62.400 109.780 -by-aa-bz 38.800 108.460 -by-aa-cb 38.800 108.460 -bz-aa-cb 38.800 108.460 -di-bt-dj 39.000 117.950 -dl-bx-dm 38.800 108.460 -dl-bx-dn 38.800 108.460 -dm-bx-dn 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-by 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bz 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bu-bv-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-dd 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bt-di 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bt-dj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bt 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-dd 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-di 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-di 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bs-bq-bt-dj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bv-bw-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dl 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-bw-bx-dn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-bv-bu-dk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ae-af-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-aq-av-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-az-bb-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bb-bc-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bl-bm-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bv 1.100000 180.000 2.0 -ad-af-ae-ci 1.100000 180.000 2.0 -ae-ah-af-cj 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-cm 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cn 1.100000 180.000 2.0 -aq-aw-av-ct 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-cw 1.100000 180.000 2.0 -az-bc-bb-da 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dc 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-de 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-dg 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bn-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-dk 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.88517 0.08510 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 -dj 0.62100 0.01000 -dk 1.47351 0.01610 -dl 1.35930 0.02080 -dm 1.35930 0.02080 -dn 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264999/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3264999/vacuum.mol2 deleted file mode 100644 index 954ffdc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/vacuum.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -LIG -62 66 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.064826 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.351728 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.191927 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.222241 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.223361 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.271937 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.565157 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.446907 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.556367 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.208937 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.118578 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.063775 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.163169 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.031750 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.513419 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.172907 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.114731 - 18 C13 3.557 2.628 11.167 az 1 LIG -0.180697 - 19 C14 3.129 3.450 10.128 bb 1 LIG -0.133500 - 20 C15 1.788 3.808 10.032 bc 1 LIG -0.174938 - 21 C16 0.866 3.371 10.989 bd 1 LIG 0.013157 - 22 C17 1.314 2.558 12.042 bf 1 LIG -0.248411 - 23 C18 -0.578 3.765 10.896 bg 1 LIG 0.702061 - 24 O2 -1.292 3.612 9.909 bh 1 LIG -0.604064 - 25 N5 -1.017 4.314 12.028 bj 1 LIG -0.494143 - 26 C19 -2.372 4.804 12.264 bk 1 LIG 0.215363 - 27 C20 -3.419 4.363 11.464 bl 1 LIG -0.208994 - 28 C21 -4.709 4.829 11.688 bm 1 LIG -0.182302 - 29 C22 -4.952 5.736 12.713 bn 1 LIG 0.005841 - 30 C23 -3.905 6.177 13.513 bo 1 LIG -0.182302 - 31 C24 -2.615 5.711 13.289 bp 1 LIG -0.208994 - 32 C25 -6.344 6.239 12.955 bq 1 LIG 0.750608 - 33 O3 -7.261 6.209 12.139 bs 1 LIG -0.627437 - 34 N6 -6.485 6.736 14.184 bt 1 LIG -0.927026 - 35 C26 -0.566 -0.826 14.211 bu 1 LIG -0.299958 - 36 C27 -1.939 -1.076 14.058 bv 1 LIG 0.202225 - 37 O4 -2.699 -0.305 13.202 bw 1 LIG -0.346615 - 38 C28 -2.002 0.675 12.525 bx 1 LIG 0.061449 - 39 H1 -3.753 -4.071 13.551 by 1 LIG 0.055720 - 40 H2 -4.018 -2.567 12.650 bz 1 LIG 0.055720 - 41 H3 -5.331 -3.281 13.589 cb 1 LIG 0.055720 - 42 H4 -2.210 -3.653 16.261 ci 1 LIG 0.155959 - 43 H5 0.191 -3.210 16.503 cj 1 LIG 0.145028 - 44 H6 2.025 -1.886 16.047 ck 1 LIG 0.365495 - 45 H7 5.170 2.003 13.372 cm 1 LIG 0.119707 - 46 H8 6.766 0.974 15.290 cn 1 LIG 0.150530 - 47 H9 6.209 -0.833 17.330 ct 1 LIG 0.151080 - 48 H10 4.593 2.331 11.200 cw 1 LIG 0.162531 - 49 H11 3.834 3.794 9.384 da 1 LIG 0.154875 - 50 H12 1.456 4.435 9.217 db 1 LIG 0.171219 - 51 H13 0.605 2.213 12.781 dc 1 LIG 0.137564 - 52 H14 -0.465 4.459 12.862 dd 1 LIG 0.303095 - 53 H15 -3.230 3.657 10.666 de 1 LIG 0.167302 - 54 H16 -5.524 4.486 11.065 df 1 LIG 0.158945 - 55 H17 -4.094 6.883 14.311 dg 1 LIG 0.158945 - 56 H18 -1.800 6.054 13.912 dh 1 LIG 0.167302 - 57 H19 -7.335 7.129 14.564 di 1 LIG 0.405126 - 58 H20 -5.760 6.780 14.885 dj 1 LIG 0.405126 - 59 H21 -0.155 -0.017 13.634 dk 1 LIG 0.194833 - 60 H22 -2.685 1.226 11.879 dl 1 LIG 0.057727 - 61 H23 -1.222 0.213 11.920 dm 1 LIG 0.057727 - 62 H24 -1.548 1.359 13.242 dn 1 LIG 0.057727 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 34 57 1 - 59 34 58 1 - 60 35 36 2 - 61 35 59 1 - 62 36 37 1 - 63 37 38 1 - 64 38 60 1 - 65 38 61 1 - 66 38 62 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264999/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3264999/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3264999/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3264999/vacuum_gaff.frcmod deleted file mode 100644 index 821f590..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/vacuum_gaff.frcmod +++ /dev/null @@ -1,485 +0,0 @@ -Force Field parameters of INQBXHNWQRFGIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 15.999 -bt 14.007 -bu 12.011 -bv 12.011 -bw 15.999 -bx 12.011 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 - -BOND -aa-ab 284.800 1.432 -aa-by 375.900 1.097 -aa-bz 375.900 1.097 -aa-cb 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bv 378.600 1.398 -ae-af 378.600 1.398 -ae-ci 395.700 1.086 -af-ah 378.600 1.398 -af-cj 395.700 1.086 -ah-ai 347.100 1.386 -ah-bu 378.600 1.398 -ai-aj 363.500 1.373 -ai-ck 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-cm 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cn 403.900 1.082 -av-aw 369.100 1.369 -av-ct 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-cw 395.700 1.086 -bb-bc 378.600 1.398 -bb-da 395.700 1.086 -bc-bd 378.600 1.398 -bc-db 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-dc 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-dd 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-de 395.700 1.086 -bm-bn 378.600 1.398 -bm-df 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 272.700 1.491 -bo-bp 378.600 1.398 -bo-dg 395.700 1.086 -bp-dh 395.700 1.086 -bq-bs 652.600 1.218 -bq-bt 356.200 1.379 -bt-di 527.300 1.013 -bt-dj 527.300 1.013 -bu-bv 378.600 1.398 -bu-dk 395.700 1.086 -bv-bw 357.500 1.370 -bw-bx 284.800 1.432 -bx-dl 375.900 1.097 -bx-dm 375.900 1.097 -bx-dn 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-by 62.400 109.780 -ab-aa-bz 62.400 109.780 -ab-aa-cb 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bv 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ci 48.700 119.880 -ad-bv-bu 68.800 120.020 -ad-bv-bw 87.300 119.200 -ae-ad-bv 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cj 48.700 119.880 -af-ae-ci 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bu 68.800 120.020 -ah-af-cj 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-ck 48.800 116.070 -ah-bu-bv 68.800 120.020 -ah-bu-dk 48.700 119.880 -ai-ah-bu 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-ck 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-cm 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-cm 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cn 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-ct 47.800 128.480 -av-aq-cn 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-ct 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cw 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-dc 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-da 48.700 119.880 -bb-az-cw 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-db 48.700 119.880 -bc-bb-da 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-db 48.700 119.880 -bd-bf-dc 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-dd 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-dd 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-de 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dh 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-df 48.700 119.880 -bm-bl-de 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 66.400 120.330 -bn-bm-df 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-dg 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1.100000 180.000 2.0 -ay-bb-az-cw 1.100000 180.000 2.0 -az-bc-bb-da 1.100000 180.000 2.0 -bb-bd-bc-db 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-dc 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-de 1.100000 180.000 2.0 -bl-bn-bm-df 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-dg 1.100000 180.000 2.0 -bk-bo-bp-dh 1.100000 180.000 2.0 -bn-bs-bq-bt 1.100000 180.000 2.0 -ah-bv-bu-dk 1.100000 180.000 2.0 -ad-bu-bv-bw 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.71069 0.14630 -bt 1.88517 0.08510 -bu 1.86059 0.09880 -bv 1.86059 0.09880 -bw 1.77130 0.07260 -bx 1.90689 0.10780 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 0.62100 0.01000 -dj 0.62100 0.01000 -dk 1.47351 0.01610 -dl 1.35930 0.02080 -dm 1.35930 0.02080 -dn 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3264999/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3264999/vacuum_stxat.mol2 deleted file mode 100644 index 330cb99..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/vacuum_stxat.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -LIG -62 66 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.064826 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.351728 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.191927 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.222241 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.223361 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.271937 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.565157 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.446907 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.556367 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.208937 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.118578 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.063775 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.163169 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.031750 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.513419 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.172907 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.114731 - 18 C13 3.557 2.628 11.167 ca 1 LIG -0.180697 - 19 C14 3.129 3.450 10.128 ca 1 LIG -0.133500 - 20 C15 1.788 3.808 10.032 ca 1 LIG -0.174938 - 21 C16 0.866 3.371 10.989 ca 1 LIG 0.013157 - 22 C17 1.314 2.558 12.042 ca 1 LIG -0.248411 - 23 C18 -0.578 3.765 10.896 c 1 LIG 0.702061 - 24 O2 -1.292 3.612 9.909 o 1 LIG -0.604064 - 25 N5 -1.017 4.314 12.028 ns 1 LIG -0.494143 - 26 C19 -2.372 4.804 12.264 ca 1 LIG 0.215363 - 27 C20 -3.419 4.363 11.464 ca 1 LIG -0.208994 - 28 C21 -4.709 4.829 11.688 ca 1 LIG -0.182302 - 29 C22 -4.952 5.736 12.713 ca 1 LIG 0.005841 - 30 C23 -3.905 6.177 13.513 ca 1 LIG -0.182302 - 31 C24 -2.615 5.711 13.289 ca 1 LIG -0.208994 - 32 C25 -6.344 6.239 12.955 c 1 LIG 0.750608 - 33 O3 -7.261 6.209 12.139 o 1 LIG -0.627437 - 34 N6 -6.485 6.736 14.184 nt 1 LIG -0.927026 - 35 C26 -0.566 -0.826 14.211 ca 1 LIG -0.299958 - 36 C27 -1.939 -1.076 14.058 ca 1 LIG 0.202225 - 37 O4 -2.699 -0.305 13.202 os 1 LIG -0.346615 - 38 C28 -2.002 0.675 12.525 c3 1 LIG 0.061449 - 39 H1 -3.753 -4.071 13.551 h1 1 LIG 0.055720 - 40 H2 -4.018 -2.567 12.650 h1 1 LIG 0.055720 - 41 H3 -5.331 -3.281 13.589 h1 1 LIG 0.055720 - 42 H4 -2.210 -3.653 16.261 ha 1 LIG 0.155959 - 43 H5 0.191 -3.210 16.503 ha 1 LIG 0.145028 - 44 H6 2.025 -1.886 16.047 hn 1 LIG 0.365495 - 45 H7 5.170 2.003 13.372 h4 1 LIG 0.119707 - 46 H8 6.766 0.974 15.290 h4 1 LIG 0.150530 - 47 H9 6.209 -0.833 17.330 h4 1 LIG 0.151080 - 48 H10 4.593 2.331 11.200 ha 1 LIG 0.162531 - 49 H11 3.834 3.794 9.384 ha 1 LIG 0.154875 - 50 H12 1.456 4.435 9.217 ha 1 LIG 0.171219 - 51 H13 0.605 2.213 12.781 ha 1 LIG 0.137564 - 52 H14 -0.465 4.459 12.862 hn 1 LIG 0.303095 - 53 H15 -3.230 3.657 10.666 ha 1 LIG 0.167302 - 54 H16 -5.524 4.486 11.065 ha 1 LIG 0.158945 - 55 H17 -4.094 6.883 14.311 ha 1 LIG 0.158945 - 56 H18 -1.800 6.054 13.912 ha 1 LIG 0.167302 - 57 H19 -7.335 7.129 14.564 hn 1 LIG 0.405126 - 58 H20 -5.760 6.780 14.885 hn 1 LIG 0.405126 - 59 H21 -0.155 -0.017 13.634 ha 1 LIG 0.194833 - 60 H22 -2.685 1.226 11.879 h1 1 LIG 0.057727 - 61 H23 -1.222 0.213 11.920 h1 1 LIG 0.057727 - 62 H24 -1.548 1.359 13.242 h1 1 LIG 0.057727 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 34 57 1 - 59 34 58 1 - 60 35 36 2 - 61 35 59 1 - 62 36 37 1 - 63 37 38 1 - 64 38 60 1 - 65 38 61 1 - 66 38 62 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3264999/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3264999/vacuum_sybyl.mol2 deleted file mode 100644 index cf41051..0000000 --- a/atm/syk/input/forcefield/CHEMBL3264999/vacuum_sybyl.mol2 +++ /dev/null @@ -1,137 +0,0 @@ -@MOLECULE -LIG -62 66 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.064826 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.351728 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.191927 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.222241 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.223361 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.271937 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.565157 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.446907 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.556367 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.208937 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.118578 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.063775 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.163169 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.031750 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.513419 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.172907 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.114731 - 18 C13 3.557 2.628 11.167 C.az 1 LIG -0.180697 - 19 C14 3.129 3.450 10.128 C.bb 1 LIG -0.133500 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG -0.174938 - 21 C16 0.866 3.371 10.989 C.bd 1 LIG 0.013157 - 22 C17 1.314 2.558 12.042 C.bf 1 LIG -0.248411 - 23 C18 -0.578 3.765 10.896 C.bg 1 LIG 0.702061 - 24 O2 -1.292 3.612 9.909 O.bh 1 LIG -0.604064 - 25 N5 -1.017 4.314 12.028 N.bj 1 LIG -0.494143 - 26 C19 -2.372 4.804 12.264 C.bk 1 LIG 0.215363 - 27 C20 -3.419 4.363 11.464 C.bl 1 LIG -0.208994 - 28 C21 -4.709 4.829 11.688 C.bm 1 LIG -0.182302 - 29 C22 -4.952 5.736 12.713 C.bn 1 LIG 0.005841 - 30 C23 -3.905 6.177 13.513 C.bo 1 LIG -0.182302 - 31 C24 -2.615 5.711 13.289 C.bp 1 LIG -0.208994 - 32 C25 -6.344 6.239 12.955 C.bq 1 LIG 0.750608 - 33 O3 -7.261 6.209 12.139 O.bs 1 LIG -0.627437 - 34 N6 -6.485 6.736 14.184 N.bt 1 LIG -0.927026 - 35 C26 -0.566 -0.826 14.211 C.bu 1 LIG -0.299958 - 36 C27 -1.939 -1.076 14.058 C.bv 1 LIG 0.202225 - 37 O4 -2.699 -0.305 13.202 O.bw 1 LIG -0.346615 - 38 C28 -2.002 0.675 12.525 C.bx 1 LIG 0.061449 - 39 H1 -3.753 -4.071 13.551 H.by 1 LIG 0.055720 - 40 H2 -4.018 -2.567 12.650 H.bz 1 LIG 0.055720 - 41 H3 -5.331 -3.281 13.589 H.cb 1 LIG 0.055720 - 42 H4 -2.210 -3.653 16.261 H.ci 1 LIG 0.155959 - 43 H5 0.191 -3.210 16.503 H.cj 1 LIG 0.145028 - 44 H6 2.025 -1.886 16.047 H.ck 1 LIG 0.365495 - 45 H7 5.170 2.003 13.372 H.cm 1 LIG 0.119707 - 46 H8 6.766 0.974 15.290 H.cn 1 LIG 0.150530 - 47 H9 6.209 -0.833 17.330 H.ct 1 LIG 0.151080 - 48 H10 4.593 2.331 11.200 H.cw 1 LIG 0.162531 - 49 H11 3.834 3.794 9.384 H.da 1 LIG 0.154875 - 50 H12 1.456 4.435 9.217 H.db 1 LIG 0.171219 - 51 H13 0.605 2.213 12.781 H.dc 1 LIG 0.137564 - 52 H14 -0.465 4.459 12.862 H.dd 1 LIG 0.303095 - 53 H15 -3.230 3.657 10.666 H.de 1 LIG 0.167302 - 54 H16 -5.524 4.486 11.065 H.df 1 LIG 0.158945 - 55 H17 -4.094 6.883 14.311 H.dg 1 LIG 0.158945 - 56 H18 -1.800 6.054 13.912 H.dh 1 LIG 0.167302 - 57 H19 -7.335 7.129 14.564 H.di 1 LIG 0.405126 - 58 H20 -5.760 6.780 14.885 H.dj 1 LIG 0.405126 - 59 H21 -0.155 -0.017 13.634 H.dk 1 LIG 0.194833 - 60 H22 -2.685 1.226 11.879 H.dl 1 LIG 0.057727 - 61 H23 -1.222 0.213 11.920 H.dm 1 LIG 0.057727 - 62 H24 -1.548 1.359 13.242 H.dn 1 LIG 0.057727 -@BOND - 1 1 2 1 - 2 1 39 1 - 3 1 40 1 - 4 1 41 1 - 5 2 3 1 - 6 3 4 2 - 7 3 36 1 - 8 4 5 1 - 9 4 42 1 - 10 5 6 2 - 11 5 43 1 - 12 6 7 1 - 13 6 35 1 - 14 7 8 1 - 15 7 44 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 45 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 46 1 - 27 14 15 1 - 28 14 47 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 48 1 - 34 19 20 2 - 35 19 49 1 - 36 20 21 1 - 37 20 50 1 - 38 21 22 2 - 39 21 23 1 - 40 22 51 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 52 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 53 1 - 49 28 29 2 - 50 28 54 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 55 1 - 55 31 56 1 - 56 32 33 2 - 57 32 34 1 - 58 34 57 1 - 59 34 58 1 - 60 35 36 2 - 61 35 59 1 - 62 36 37 1 - 63 37 38 1 - 64 38 60 1 - 65 38 61 1 - 66 38 62 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265000/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265000/L1.frcmod deleted file mode 100644 index ddb7571..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265000/L1.frcmod +++ /dev/null @@ -1,265 +0,0 @@ -Created by ParmEd -MASS -aa 12.010 -oc 16.000 -cm 12.010 -ck 12.010 -nl 14.010 -ct 12.010 -ng 14.010 -cj 12.010 -nm 14.010 -cw 12.010 -ci 12.010 -cn 12.010 -cb 12.010 -oa 16.000 -nk 14.010 -nj 14.010 -sa 32.060 -ob 16.000 -ab 12.010 -hi 1.008 -hd 1.008 -hh 1.008 -hb 1.008 - -BOND -aa-oc 438.100 1.317 -aa-hi 375.900 1.097 -oc-cm 606.500 1.236 -cm-ck 378.600 1.398 -cm-cm 378.600 1.398 -ck-ck 378.600 1.398 -ck-hd 395.700 1.086 -cm-nl 347.100 1.386 -nl-ct 363.500 1.373 -nl-hh 529.500 1.012 -ct-ng 450.700 1.317 -ct-cw 340.200 1.428 -ng-cj 369.100 1.369 -cj-ct 416.100 1.373 -cj-cn 368.400 1.406 -ct-nm 354.500 1.380 -ct-hb 403.900 1.082 -nm-cw 354.500 1.380 -cw-ci 416.100 1.373 -cw-hb 403.900 1.082 -ci-ng 369.100 1.369 -ci-hb 403.900 1.082 -ng-cw 450.700 1.317 -cn-ck 368.400 1.406 -cm-cb 272.700 1.491 -cb-oa 652.600 1.218 -cb-nk 356.200 1.379 -nk-cm 315.200 1.412 -nk-hh 527.300 1.013 -cb-nj 470.900 1.306 -nj-sa 766.700 1.416 -sa-ob 683.000 1.453 -sa-ab 200.100 1.808 -ab-hi 375.900 1.097 - -ANGLE -hd-ck-cn 48.500 119.860 -oa-cb-nk 113.800 123.050 -hi-aa-hi 38.800 108.460 -cj-ng-ct 73.900 105.490 -cm-ck-cn 68.400 120.690 -ng-cj-ct 91.100 111.650 -ck-cm-ck 68.800 120.020 -hh-nl-ct 49.300 115.630 -hd-ck-ck 48.700 119.880 -hb-cw-nm 61.500 120.530 -ck-ck-cm 68.800 120.020 -oa-cb-cm 86.200 122.600 -ck-cm-nk 85.600 120.190 -hd-ck-cm 48.700 119.880 -hi-ab-sa 43.600 107.150 -ci-ng-cw 73.900 105.490 -ck-ck-ck 68.800 120.020 -cb-nj-sa 66.600 118.000 -cb-nk-cm 65.700 123.710 -ng-cj-cn 84.900 120.590 -hi-ab-hi 38.800 108.460 -nj-cb-cm 90.100 122.980 -ck-cm-nl 86.200 120.950 -cj-cn-ck 68.900 118.380 -hi-aa-oc 64.600 116.450 -cw-ct-nl 86.000 119.720 -cm-nl-ct 64.900 129.800 -ob-sa-nj 137.200 107.520 -ng-cw-ct 90.300 112.560 -cw-nm-cw 70.500 109.900 -ng-ci-cw 91.100 111.650 -hh-nl-cm 48.800 116.070 -hh-nk-cm 48.000 116.000 -oc-cm-ck 89.500 123.260 -ck-cn-ck 68.900 118.380 -hb-cw-ci 47.800 128.480 -ck-cm-cm 68.800 120.020 -cb-cm-ck 66.400 120.330 -ct-nm-cw 70.500 109.900 -oc-cm-cm 89.500 123.260 -ob-sa-ab 93.700 108.610 -ct-cw-nm 86.500 117.770 -ng-ct-cw 90.300 112.560 -cn-cj-ct 69.800 113.510 -hb-ct-nm 61.500 120.530 -cm-ck-cm 68.800 120.020 -cm-oc-aa 66.100 117.960 -hb-ct-cj 47.800 128.480 -oa-cb-nj 64.674 118.845 -hh-nk-cb 48.700 117.550 -cm-cb-nk 85.400 115.250 -ob-sa-ob 128.200 120.050 -hb-ci-ng 61.700 121.140 -ng-cw-nm 115.500 112.220 -hb-ci-cw 47.800 128.480 -ck-ck-cn 68.400 120.690 -ci-cw-nm 92.700 106.990 -ng-ct-nl 111.700 120.650 -nj-sa-ab 60.199 99.563 -cj-ct-nm 92.700 106.990 - -DIHE -ck-cm-oc-aa 1 1.61000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -hd-ck-ck-ck 1 3.62500000 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35 38 1 0 - 38 61 1 0 - 38 62 1 0 - 38 63 1 0 - 39 40 2 0 - 39 64 1 0 - 40 41 1 0 - 41 42 1 0 - 42 65 1 0 - 42 66 1 0 - 42 67 1 0 -M CHG 1 34 -1 -M END -$$$$ diff --git a/atm/syk/input/forcefield/CHEMBL3265000/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265000/leaprc_header deleted file mode 100644 index da9d420..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265000/leaprc_header +++ /dev/null @@ -1,25 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "oc" "O" "sp2" } - { "cm" "C" "sp2" } - { "ck" "C" "sp2" } - { "nl" "N" "sp2" } - { "ct" "C" "sp2" } - { "ng" "N" "sp2" } - { "cj" "C" "sp2" } - { "nm" "N" "sp2" } - { "cw" "C" "sp2" } - { "ci" "C" "sp2" } - { "cn" "C" "sp2" } - { "cb" "C" "sp2" } - { "oa" "O" "sp2" } - { "nk" "N" "sp2" } - { "nj" "N" "sp2" } - { "sa" "S" "sp3" } - { "ob" "O" "sp2" } - { "ab" "C" "sp3" } - { "hi" "H" "sp3" } - { "hd" "H" "sp3" } - { "hh" "H" "sp3" } - { "hb" "H" "sp3" } -} \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265000/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265000/vacuum.frcmod deleted file mode 100644 index ddb7571..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265000/vacuum.frcmod +++ /dev/null @@ -1,265 +0,0 @@ -Created by ParmEd -MASS -aa 12.010 -oc 16.000 -cm 12.010 -ck 12.010 -nl 14.010 -ct 12.010 -ng 14.010 -cj 12.010 -nm 14.010 -cw 12.010 -ci 12.010 -cn 12.010 -cb 12.010 -oa 16.000 -nk 14.010 -nj 14.010 -sa 32.060 -ob 16.000 -ab 12.010 -hi 1.008 -hd 1.008 -hh 1.008 -hb 1.008 - -BOND -aa-oc 438.100 1.317 -aa-hi 375.900 1.097 -oc-cm 606.500 1.236 -cm-ck 378.600 1.398 -cm-cm 378.600 1.398 -ck-ck 378.600 1.398 -ck-hd 395.700 1.086 -cm-nl 347.100 1.386 -nl-ct 363.500 1.373 -nl-hh 529.500 1.012 -ct-ng 450.700 1.317 -ct-cw 340.200 1.428 -ng-cj 369.100 1.369 -cj-ct 416.100 1.373 -cj-cn 368.400 1.406 -ct-nm 354.500 1.380 -ct-hb 403.900 1.082 -nm-cw 354.500 1.380 -cw-ci 416.100 1.373 -cw-hb 403.900 1.082 -ci-ng 369.100 1.369 -ci-hb 403.900 1.082 -ng-cw 450.700 1.317 -cn-ck 368.400 1.406 -cm-cb 272.700 1.491 -cb-oa 652.600 1.218 -cb-nk 356.200 1.379 -nk-cm 315.200 1.412 -nk-hh 527.300 1.013 -cb-nj 470.900 1.306 -nj-sa 766.700 1.416 -sa-ob 683.000 1.453 -sa-ab 200.100 1.808 -ab-hi 375.900 1.097 - -ANGLE -hd-ck-cn 48.500 119.860 -oa-cb-nk 113.800 123.050 -hi-aa-hi 38.800 108.460 -cj-ng-ct 73.900 105.490 -cm-ck-cn 68.400 120.690 -ng-cj-ct 91.100 111.650 -ck-cm-ck 68.800 120.020 -hh-nl-ct 49.300 115.630 -hd-ck-ck 48.700 119.880 -hb-cw-nm 61.500 120.530 -ck-ck-cm 68.800 120.020 -oa-cb-cm 86.200 122.600 -ck-cm-nk 85.600 120.190 -hd-ck-cm 48.700 119.880 -hi-ab-sa 43.600 107.150 -ci-ng-cw 73.900 105.490 -ck-ck-ck 68.800 120.020 -cb-nj-sa 66.600 118.000 -cb-nk-cm 65.700 123.710 -ng-cj-cn 84.900 120.590 -hi-ab-hi 38.800 108.460 -nj-cb-cm 90.100 122.980 -ck-cm-nl 86.200 120.950 -cj-cn-ck 68.900 118.380 -hi-aa-oc 64.600 116.450 -cw-ct-nl 86.000 119.720 -cm-nl-ct 64.900 129.800 -ob-sa-nj 137.200 107.520 -ng-cw-ct 90.300 112.560 -cw-nm-cw 70.500 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1.71068828 0.14630000 -nk 1.83522545 0.11740000 -nj 1.83718976 0.10980000 -sa 1.98249247 0.28240000 -ob 1.71068828 0.14630000 -ab 1.90689465 0.10780000 -hi 1.35930154 0.02080000 -hd 1.47351205 0.01610000 -hh 0.62100213 0.01000000 -hb 1.42350637 0.01610000 - diff --git a/atm/syk/input/forcefield/CHEMBL3265000/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265000/vacuum.mol2 deleted file mode 100644 index 4c399bb..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265000/vacuum.mol2 +++ /dev/null @@ -1,147 +0,0 @@ -@MOLECULE -LIG -67 71 1 0 1 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.2555 -3.1029 13.5707 aa 1 LIG 0.067103 - 2 O1 -3.8740 -2.3535 14.7166 oc 1 LIG -0.327092 - 3 C2 -2.5261 -2.1057 14.8053 cm 1 LIG 0.181604 - 4 C3 -1.7497 -2.8673 15.6804 ck 1 LIG -0.226694 - 5 C4 -0.3863 -2.6106 15.8150 ck 1 LIG -0.225662 - 6 C5 0.2220 -1.5829 15.0890 cm 1 LIG 0.286962 - 7 N1 1.5930 -1.3491 15.3060 nl 1 LIG -0.597961 - 8 C6 2.5452 -0.4689 14.7536 ct 1 LIG 0.446380 - 9 N2 2.2178 0.3551 13.7190 ng 1 LIG -0.573446 - 10 C7 3.1227 1.2406 13.2181 cj 1 LIG 0.238480 - 11 C8 4.4207 1.3039 13.7175 ct 1 LIG -0.120108 - 12 N3 4.7482 0.4921 14.7654 nm 1 LIG 0.051424 - 13 C9 5.8898 0.3836 15.5035 cw 1 LIG -0.163154 - 14 C10 5.5715 -0.5089 16.5177 ci 1 LIG 0.030431 - 15 N4 4.3818 -1.0543 16.3920 ng 1 LIG -0.522270 - 16 C11 3.8330 -0.4170 15.3252 cw 1 LIG 0.181862 - 17 C12 2.6564 2.1560 12.1340 cn 1 LIG 0.060476 - 18 C13 3.5566 2.6280 11.1666 ck 1 LIG -0.186386 - 19 C14 3.1294 3.4499 10.1277 ck 1 LIG -0.141167 - 20 C15 1.7879 3.8078 10.0318 ck 1 LIG -0.183744 - 21 C16 0.8660 3.3707 10.9895 cm 1 LIG 0.002389 - 22 C17 1.3140 2.5576 12.0419 ck 1 LIG -0.236774 - 23 C18 -0.5783 3.7648 10.8956 cb 1 LIG 0.713340 - 24 O2 -1.2780 3.6594 9.8925 oa 1 LIG -0.606852 - 25 N5 -1.0343 4.2553 12.0485 nk 1 LIG -0.561217 - 26 C19 -2.3943 4.7285 12.2897 cm 1 LIG 0.219480 - 27 C20 -2.6544 5.5820 13.3553 ck 1 LIG -0.224328 - 28 C21 -3.9490 6.0325 13.5849 ck 1 LIG -0.190478 - 29 C22 -4.9835 5.6294 12.7489 cm 1 LIG 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--- a/atm/syk/input/forcefield/CHEMBL3265001/L2.mol2 +++ /dev/null @@ -1,138 +0,0 @@ -@MOLECULE -L2 -62 67 1 0 1 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.2555 -3.1029 13.5707 ab 1 L2 0.069622 - 2 O1 -3.8740 -2.3535 14.7166 ob 1 L2 -0.345027 - 3 C2 -2.5261 -2.1057 14.8053 cn 1 L2 0.173682 - 4 C3 -1.7497 -2.8673 15.6804 cm 1 L2 -0.228267 - 5 C4 -0.3863 -2.6106 15.8150 cm 1 L2 -0.230869 - 6 C5 0.2220 -1.5829 15.0890 cn 1 L2 0.287624 - 7 N1 1.5930 -1.3491 15.3060 nl 1 L2 -0.599744 - 8 C6 2.5452 -0.4689 14.7536 cw 1 L2 0.441631 - 9 N2 2.2178 0.3551 13.7190 ng 1 L2 -0.576049 - 10 C7 3.1227 1.2406 13.2181 ck 1 L2 0.238628 - 11 C8 4.4207 1.3039 13.7175 cw 1 L2 -0.120231 - 12 N3 4.7482 0.4921 14.7654 nm 1 L2 0.052320 - 13 C9 5.8898 0.3836 15.5035 aa 1 L2 -0.162574 - 14 C10 5.5715 -0.5089 16.5177 cj 1 L2 0.029392 - 15 N4 4.3818 -1.0543 16.3920 ng 1 L2 -0.532366 - 16 C11 3.8330 -0.4170 15.3252 aa 1 L2 0.180826 - 17 C12 2.6564 2.1560 12.1340 ct 1 L2 0.063371 - 18 C13 3.5566 2.6280 11.1666 cm 1 L2 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1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265001/charge_fit_conformers.sdf b/atm/syk/input/forcefield/CHEMBL3265001/charge_fit_conformers.sdf deleted file mode 100644 index 3aa3686..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265001/charge_fit_conformers.sdf +++ /dev/null @@ -1,408 +0,0 @@ - - RDKit 3D - - 62 67 0 0 0 0 0 0 0 0999 V2000 - -4.2555 -3.1029 13.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8740 -2.3535 14.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5261 -2.1057 14.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7497 -2.8673 15.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3863 -2.6106 15.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2220 -1.5829 15.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5930 -1.3491 15.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5452 -0.4689 14.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2178 0.3551 13.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1227 1.2406 13.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4207 1.3039 13.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7482 0.4921 14.7654 N 0 0 0 0 0 0 0 0 0 0 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"nj" "N" "sp2" } - { "hi" "H" "sp3" } - { "hd" "H" "sp3" } - { "hh" "H" "sp3" } - { "hb" "H" "sp3" } -} \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265001/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265001/vacuum.frcmod deleted file mode 100644 index c2a611f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265001/vacuum.frcmod +++ /dev/null @@ -1,266 +0,0 @@ -Created by ParmEd -MASS -ab 12.010 -ob 16.000 -cn 12.010 -cm 12.010 -nl 14.010 -cw 12.010 -ng 14.010 -ck 12.010 -nm 14.010 -aa 12.010 -cj 12.010 -ct 12.010 -cb 12.010 -oa 16.000 -nk 14.010 -ci 12.010 -nj 14.010 -hi 1.008 -hd 1.008 -hh 1.008 -hb 1.008 - -BOND -ab-ob 438.100 1.317 -ab-hi 375.900 1.097 -ob-cn 606.500 1.236 -cn-cm 378.600 1.398 -cn-cn 378.600 1.398 -cm-cm 378.600 1.398 -cm-hd 395.700 1.086 -cn-nl 347.100 1.386 -nl-cw 363.500 1.373 -nl-hh 529.500 1.012 -cw-ng 450.700 1.317 -cw-aa 340.200 1.428 -ng-ck 369.100 1.369 -ck-cw 416.100 1.373 -ck-ct 368.400 1.406 -cw-nm 354.500 1.380 -cw-hb 403.900 1.082 -nm-aa 354.500 1.380 -aa-cj 416.100 1.373 -aa-hb 403.900 1.082 -cj-ng 369.100 1.369 -cj-hb 403.900 1.082 -ng-aa 450.700 1.317 -ct-cm 368.400 1.406 -cn-cb 272.700 1.491 -cb-oa 652.600 1.218 -cb-nk 356.200 1.379 -nk-cn 315.200 1.412 -nk-hh 527.300 1.013 -cn-ci 308.200 1.456 -ci-ng 450.700 1.317 -ci-nj 369.100 1.369 -nj-nj 290.700 1.365 -nj-ng 374.700 1.299 -ng-ng 290.700 1.365 - -ANGLE -cj-aa-nm 92.700 106.990 -hb-aa-cj 47.800 128.480 -hi-ab-hi 38.800 108.460 -hd-cm-cm 48.700 119.880 -cm-cn-cn 68.800 120.020 -ob-cn-cm 89.500 123.260 -ck-ct-cm 68.900 118.380 -aa-nm-cw 70.500 109.900 -cw-aa-nm 86.500 117.770 -cm-cm-cn 68.800 120.020 -hi-ab-ob 64.600 116.450 -hd-cm-ct 48.500 119.860 -hd-cm-cn 48.700 119.880 -ob-cn-cn 89.500 123.260 -ng-cj-aa 91.100 111.650 -ng-ci-nj 114.200 115.830 -ct-ck-cw 69.800 113.510 -hb-cw-ck 47.800 128.480 -ng-ng-ci 91.700 107.820 -ng-ci-cn 85.300 123.240 -oa-cb-cn 86.200 122.600 -oa-cb-nk 113.800 123.050 -cm-cn-nk 85.600 120.190 -cm-cn-cm 68.800 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2.0 -ck-hb-cw-nm 1.10000000 180.000 2.0 - -NONB -ab 1.90689465 0.10780000 -ob 1.71068828 0.14630000 -cn 1.86059309 0.09880000 -cm 1.86059309 0.09880000 -nl 1.84027653 0.15450000 -cw 1.86059309 0.09880000 -ng 1.89931803 0.09410000 -ck 1.86059309 0.09880000 -nm 1.79919442 0.20420000 -aa 1.86059309 0.09880000 -cj 1.86059309 0.09880000 -ct 1.86059309 0.09880000 -cb 1.86059309 0.09880000 -oa 1.71068828 0.14630000 -nk 1.83522545 0.11740000 -ci 1.86059309 0.09880000 -nj 1.89931803 0.09410000 -hi 1.35930154 0.02080000 -hd 1.47351205 0.01610000 -hh 0.62100213 0.01000000 -hb 1.42350637 0.01610000 - diff --git a/atm/syk/input/forcefield/CHEMBL3265001/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265001/vacuum.mol2 deleted file mode 100644 index 3b65aac..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265001/vacuum.mol2 +++ /dev/null @@ -1,138 +0,0 @@ -@MOLECULE -LIG -62 67 1 0 1 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.2555 -3.1029 13.5707 ab 1 LIG 0.069622 - 2 O1 -3.8740 -2.3535 14.7166 ob 1 LIG 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12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 14.007 -bt 12.011 -bu 12.011 -bv 14.007 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bs 450.700 1.317 -bq-bv 354.500 1.380 -bs-bt 369.100 1.369 -bt-bu 416.100 1.373 -bt-dk 403.900 1.082 -bu-bv 354.500 1.380 -bu-dl 403.900 1.082 -bv-dm 535.100 1.010 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bs 85.300 123.240 -bn-bq-bv 83.600 123.450 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bs-bt 73.900 105.490 -bq-bv-bu 70.500 109.900 -bq-bv-dm 47.100 125.500 -bs-bq-bv 115.500 112.220 -bs-bt-bu 91.100 111.650 -bs-bt-dk 61.700 121.140 -bt-bu-bv 92.700 106.990 -bt-bu-dl 47.800 128.480 -bu-bt-dk 47.800 128.480 -bu-bv-dm 47.100 125.500 -bv-bu-dl 61.500 120.530 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-dl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bu-bt-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dk-bt-bu-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-ck 1.100000 180.000 2.0 -ae-ah-af-cm 1.100000 180.000 2.0 -af-ai-ah-bw 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bs-bu-bt-dk 1.100000 180.000 2.0 -bt-bv-bu-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.89931 0.09410 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.79919 0.20420 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.42350 0.01610 -dl 1.42350 0.01610 -dm 0.62100 0.01000 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265002/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265002/L1.mol2 deleted file mode 100644 index 956f7f3..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/L1.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -L1 -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L1 0.065202 - 2 O1 -3.874 -2.353 14.717 ab 1 L1 -0.352960 - 3 C2 -2.526 -2.106 14.805 ad 1 L1 0.191840 - 4 C3 -1.750 -2.867 15.680 ae 1 L1 -0.221499 - 5 C4 -0.386 -2.611 15.815 af 1 L1 -0.223154 - 6 C5 0.222 -1.583 15.089 ah 1 L1 0.272215 - 7 N1 1.593 -1.349 15.306 ai 1 L1 -0.565798 - 8 C6 2.545 -0.469 14.754 aj 1 L1 0.446728 - 9 N2 2.218 0.355 13.719 ak 1 L1 -0.556233 - 10 C7 3.123 1.241 13.218 an 1 L1 0.209264 - 11 C8 4.421 1.304 13.717 ao 1 L1 -0.118391 - 12 N3 4.748 0.492 14.765 ap 1 L1 0.063358 - 13 C9 5.890 0.384 15.504 aq 1 L1 -0.163470 - 14 C10 5.572 -0.509 16.518 av 1 L1 0.031553 - 15 N4 4.382 -1.054 16.392 aw 1 L1 -0.513940 - 16 C11 3.833 -0.417 15.325 ax 1 L1 0.172860 - 17 C12 2.656 2.156 12.134 ay 1 L1 0.113459 - 18 C13 3.557 2.628 11.167 az 1 L1 -0.181666 - 19 C14 3.129 3.450 10.128 bb 1 L1 -0.133724 - 20 C15 1.788 3.808 10.032 bc 1 L1 -0.174836 - 21 C16 0.866 3.371 10.989 bd 1 L1 0.013355 - 22 C17 1.314 2.558 12.042 bf 1 L1 -0.249042 - 23 C18 -0.578 3.765 10.896 bg 1 L1 0.700747 - 24 O2 -1.303 3.574 9.924 bh 1 L1 -0.604542 - 25 N5 -1.003 4.361 12.010 bj 1 L1 -0.496427 - 26 C19 -2.354 4.864 12.241 bk 1 L1 0.209841 - 27 C20 -2.584 5.812 13.230 bl 1 L1 -0.208965 - 28 C21 -3.870 6.290 13.450 bm 1 L1 -0.190269 - 29 C22 -4.927 5.820 12.679 bn 1 L1 0.096301 - 30 C23 -4.698 4.872 11.690 bo 1 L1 -0.190269 - 31 C24 -3.411 4.394 11.470 bp 1 L1 -0.208965 - 32 C25 -6.315 6.337 12.916 bq 1 L1 0.236897 - 33 N6 -6.695 7.226 13.805 bs 1 L1 -0.498287 - 34 C26 -8.003 7.357 13.637 bt 1 L1 0.017161 - 35 C27 -8.473 6.538 12.622 bu 1 L1 -0.146980 - 36 N7 -7.363 5.880 12.163 bv 1 L1 -0.205287 - 37 C28 -0.566 -0.826 14.211 bw 1 L1 -0.298261 - 38 C29 -1.939 -1.076 14.058 bx 1 L1 0.202158 - 39 O3 -2.699 -0.305 13.202 by 1 L1 -0.348018 - 40 C30 -2.002 0.675 12.525 bz 1 L1 0.061270 - 41 H1 -3.753 -4.071 13.551 cb 1 L1 0.055375 - 42 H2 -4.018 -2.567 12.650 ci 1 L1 0.055375 - 43 H3 -5.331 -3.281 13.589 cj 1 L1 0.055375 - 44 H4 -2.210 -3.653 16.261 ck 1 L1 0.156069 - 45 H5 0.191 -3.210 16.503 cm 1 L1 0.145257 - 46 H6 2.025 -1.886 16.047 cn 1 L1 0.365234 - 47 H7 5.170 2.003 13.372 ct 1 L1 0.119904 - 48 H8 6.766 0.974 15.290 cw 1 L1 0.149835 - 49 H9 6.209 -0.833 17.330 da 1 L1 0.150423 - 50 H10 4.593 2.331 11.200 db 1 L1 0.164838 - 51 H11 3.834 3.794 9.384 dc 1 L1 0.154283 - 52 H12 1.456 4.435 9.217 dd 1 L1 0.171389 - 53 H13 0.605 2.213 12.781 de 1 L1 0.136186 - 54 H14 -0.442 4.538 12.831 df 1 L1 0.299039 - 55 H15 -1.761 6.178 13.830 dg 1 L1 0.163711 - 56 H16 -4.048 7.029 14.220 dh 1 L1 0.152020 - 57 H17 -5.521 4.506 11.090 di 1 L1 0.152020 - 58 H18 -3.233 3.655 10.700 dj 1 L1 0.163711 - 59 H19 -8.600 8.033 14.238 dk 1 L1 0.143913 - 60 H20 -9.459 6.371 12.203 dl 1 L1 0.142297 - 61 H21 -7.315 5.191 11.415 dm 1 L1 0.283848 - 62 H22 -0.155 -0.017 13.634 dn 1 L1 0.193707 - 63 H23 -2.685 1.226 11.879 do 1 L1 0.057656 - 64 H24 -1.222 0.213 11.920 dp 1 L1 0.057656 - 65 H25 -1.548 1.359 13.242 dq 1 L1 0.057656 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 2 - 57 32 36 1 - 58 33 34 1 - 59 34 35 2 - 60 34 59 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265002/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265002/L2.frcmod deleted file mode 100644 index 6b90bb6..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/L2.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of SFETWERPDDYJNV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 14.007 -bt 12.011 -bu 12.011 -bv 14.007 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bs 450.700 1.317 -bq-bv 354.500 1.380 -bs-bt 369.100 1.369 -bt-bu 416.100 1.373 -bt-dk 403.900 1.082 -bu-bv 354.500 1.380 -bu-dl 403.900 1.082 -bv-dm 535.100 1.010 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bs 85.300 123.240 -bn-bq-bv 83.600 123.450 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bs-bt 73.900 105.490 -bq-bv-bu 70.500 109.900 -bq-bv-dm 47.100 125.500 -bs-bq-bv 115.500 112.220 -bs-bt-bu 91.100 111.650 -bs-bt-dk 61.700 121.140 -bt-bu-bv 92.700 106.990 -bt-bu-dl 47.800 128.480 -bu-bt-dk 47.800 128.480 -bu-bv-dm 47.100 125.500 -bv-bu-dl 61.500 120.530 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-dl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bu-bt-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dk-bt-bu-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-ck 1.100000 180.000 2.0 -ae-ah-af-cm 1.100000 180.000 2.0 -af-ai-ah-bw 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bs-bu-bt-dk 1.100000 180.000 2.0 -bt-bv-bu-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.89931 0.09410 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.79919 0.20420 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.42350 0.01610 -dl 1.42350 0.01610 -dm 0.62100 0.01000 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265002/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265002/L2.mol2 deleted file mode 100644 index fa3dc96..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/L2.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -L2 -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L2 0.065202 - 2 O1 -3.874 -2.353 14.717 ab 1 L2 -0.352960 - 3 C2 -2.526 -2.106 14.805 ad 1 L2 0.191840 - 4 C3 -1.750 -2.867 15.680 ae 1 L2 -0.221499 - 5 C4 -0.386 -2.611 15.815 af 1 L2 -0.223154 - 6 C5 0.222 -1.583 15.089 ah 1 L2 0.272215 - 7 N1 1.593 -1.349 15.306 ai 1 L2 -0.565798 - 8 C6 2.545 -0.469 14.754 aj 1 L2 0.446728 - 9 N2 2.218 0.355 13.719 ak 1 L2 -0.556233 - 10 C7 3.123 1.241 13.218 an 1 L2 0.209264 - 11 C8 4.421 1.304 13.717 ao 1 L2 -0.118391 - 12 N3 4.748 0.492 14.765 ap 1 L2 0.063358 - 13 C9 5.890 0.384 15.504 aq 1 L2 -0.163470 - 14 C10 5.572 -0.509 16.518 av 1 L2 0.031553 - 15 N4 4.382 -1.054 16.392 aw 1 L2 -0.513940 - 16 C11 3.833 -0.417 15.325 ax 1 L2 0.172860 - 17 C12 2.656 2.156 12.134 ay 1 L2 0.113459 - 18 C13 3.557 2.628 11.167 az 1 L2 -0.181666 - 19 C14 3.129 3.450 10.128 bb 1 L2 -0.133724 - 20 C15 1.788 3.808 10.032 bc 1 L2 -0.174836 - 21 C16 0.866 3.371 10.989 bd 1 L2 0.013355 - 22 C17 1.314 2.558 12.042 bf 1 L2 -0.249042 - 23 C18 -0.578 3.765 10.896 bg 1 L2 0.700747 - 24 O2 -1.303 3.574 9.924 bh 1 L2 -0.604542 - 25 N5 -1.003 4.361 12.010 bj 1 L2 -0.496427 - 26 C19 -2.354 4.864 12.241 bk 1 L2 0.209841 - 27 C20 -2.584 5.812 13.230 bl 1 L2 -0.208965 - 28 C21 -3.870 6.290 13.450 bm 1 L2 -0.190269 - 29 C22 -4.927 5.820 12.679 bn 1 L2 0.096301 - 30 C23 -4.698 4.872 11.690 bo 1 L2 -0.190269 - 31 C24 -3.411 4.394 11.470 bp 1 L2 -0.208965 - 32 C25 -6.315 6.337 12.916 bq 1 L2 0.236897 - 33 N6 -6.695 7.226 13.805 bs 1 L2 -0.498287 - 34 C26 -8.003 7.357 13.637 bt 1 L2 0.017161 - 35 C27 -8.473 6.538 12.622 bu 1 L2 -0.146980 - 36 N7 -7.363 5.880 12.163 bv 1 L2 -0.205287 - 37 C28 -0.566 -0.826 14.211 bw 1 L2 -0.298261 - 38 C29 -1.939 -1.076 14.058 bx 1 L2 0.202158 - 39 O3 -2.699 -0.305 13.202 by 1 L2 -0.348018 - 40 C30 -2.002 0.675 12.525 bz 1 L2 0.061270 - 41 H1 -3.753 -4.071 13.551 cb 1 L2 0.055375 - 42 H2 -4.018 -2.567 12.650 ci 1 L2 0.055375 - 43 H3 -5.331 -3.281 13.589 cj 1 L2 0.055375 - 44 H4 -2.210 -3.653 16.261 ck 1 L2 0.156069 - 45 H5 0.191 -3.210 16.503 cm 1 L2 0.145257 - 46 H6 2.025 -1.886 16.047 cn 1 L2 0.365234 - 47 H7 5.170 2.003 13.372 ct 1 L2 0.119904 - 48 H8 6.766 0.974 15.290 cw 1 L2 0.149835 - 49 H9 6.209 -0.833 17.330 da 1 L2 0.150423 - 50 H10 4.593 2.331 11.200 db 1 L2 0.164838 - 51 H11 3.834 3.794 9.384 dc 1 L2 0.154283 - 52 H12 1.456 4.435 9.217 dd 1 L2 0.171389 - 53 H13 0.605 2.213 12.781 de 1 L2 0.136186 - 54 H14 -0.442 4.538 12.831 df 1 L2 0.299039 - 55 H15 -1.761 6.178 13.830 dg 1 L2 0.163711 - 56 H16 -4.048 7.029 14.220 dh 1 L2 0.152020 - 57 H17 -5.521 4.506 11.090 di 1 L2 0.152020 - 58 H18 -3.233 3.655 10.700 dj 1 L2 0.163711 - 59 H19 -8.600 8.033 14.238 dk 1 L2 0.143913 - 60 H20 -9.459 6.371 12.203 dl 1 L2 0.142297 - 61 H21 -7.315 5.191 11.415 dm 1 L2 0.283848 - 62 H22 -0.155 -0.017 13.634 dn 1 L2 0.193707 - 63 H23 -2.685 1.226 11.879 do 1 L2 0.057656 - 64 H24 -1.222 0.213 11.920 dp 1 L2 0.057656 - 65 H25 -1.548 1.359 13.242 dq 1 L2 0.057656 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 2 - 57 32 36 1 - 58 33 34 1 - 59 34 35 2 - 60 34 59 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265002/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265002/leaprc_header deleted file mode 100644 index b8fd9f0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/leaprc_header +++ /dev/null @@ -1,68 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "N" "sp2" } - { "bt" "C" "sp2" } - { "bu" "C" "sp2" } - { "bv" "N" "sp3" } - { "bw" "C" "sp2" } - { "bx" "C" "sp2" } - { "by" "O" "sp3" } - { "bz" "C" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } - { "dp" "H" "sp3" } - { "dq" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265002/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265002/ligand.ac deleted file mode 100644 index bf6cc70..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/ligand.ac +++ /dev/null @@ -1,137 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H25 C30 N7 O3 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 C16 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 22 C17 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 23 C18 MOL 1 -0.578 3.765 10.896 0.000000 c -ATOM 24 O2 MOL 1 -1.303 3.574 9.924 0.000000 o -ATOM 25 N5 MOL 1 -1.003 4.361 12.010 0.000000 ns -ATOM 26 C19 MOL 1 -2.354 4.864 12.241 0.000000 ca -ATOM 27 C20 MOL 1 -2.584 5.812 13.230 0.000000 ca -ATOM 28 C21 MOL 1 -3.870 6.290 13.450 0.000000 ca -ATOM 29 C22 MOL 1 -4.927 5.820 12.679 0.000000 ca -ATOM 30 C23 MOL 1 -4.698 4.872 11.690 0.000000 ca -ATOM 31 C24 MOL 1 -3.411 4.394 11.470 0.000000 ca -ATOM 32 C25 MOL 1 -6.315 6.337 12.916 0.000000 cc -ATOM 33 N6 MOL 1 -6.695 7.226 13.805 0.000000 nd -ATOM 34 C26 MOL 1 -8.003 7.357 13.637 0.000000 cd -ATOM 35 C27 MOL 1 -8.473 6.538 12.622 0.000000 cc -ATOM 36 N7 MOL 1 -7.363 5.880 12.163 0.000000 na -ATOM 37 C28 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 38 C29 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 39 O3 MOL 1 -2.699 -0.305 13.202 0.000000 os -ATOM 40 C30 MOL 1 -2.002 0.675 12.525 0.000000 c3 -ATOM 41 H1 MOL 1 -3.753 -4.071 13.551 0.000000 h1 -ATOM 42 H2 MOL 1 -4.018 -2.567 12.650 0.000000 h1 -ATOM 43 H3 MOL 1 -5.331 -3.281 13.589 0.000000 h1 -ATOM 44 H4 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 45 H5 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 46 H6 MOL 1 2.025 -1.886 16.047 0.000000 hn -ATOM 47 H7 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 48 H8 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 49 H9 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 50 H10 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 51 H11 MOL 1 3.834 3.794 9.384 0.000000 ha -ATOM 52 H12 MOL 1 1.456 4.435 9.217 0.000000 ha -ATOM 53 H13 MOL 1 0.605 2.213 12.781 0.000000 ha -ATOM 54 H14 MOL 1 -0.442 4.538 12.831 0.000000 hn -ATOM 55 H15 MOL 1 -1.761 6.178 13.830 0.000000 ha -ATOM 56 H16 MOL 1 -4.048 7.029 14.220 0.000000 ha -ATOM 57 H17 MOL 1 -5.521 4.506 11.090 0.000000 ha -ATOM 58 H18 MOL 1 -3.233 3.655 10.700 0.000000 ha -ATOM 59 H19 MOL 1 -8.600 8.033 14.238 0.000000 h4 -ATOM 60 H20 MOL 1 -9.459 6.371 12.203 0.000000 h4 -ATOM 61 H21 MOL 1 -7.315 5.191 11.415 0.000000 hn -ATOM 62 H22 MOL 1 -0.155 -0.017 13.634 0.000000 ha -ATOM 63 H23 MOL 1 -2.685 1.226 11.879 0.000000 h1 -ATOM 64 H24 MOL 1 -1.222 0.213 11.920 0.000000 h1 -ATOM 65 H25 MOL 1 -1.548 1.359 13.242 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 41 1 C1 H1 -BOND 3 1 42 1 C1 H2 -BOND 4 1 43 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 38 8 C2 C29 -BOND 8 4 5 8 C3 C4 -BOND 9 4 44 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 45 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 37 8 C5 C28 -BOND 14 7 8 1 N1 C6 -BOND 15 7 46 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 47 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 48 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 49 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 50 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 51 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 52 1 C15 H12 -BOND 38 21 22 7 C16 C17 -BOND 39 21 23 1 C16 C18 -BOND 40 22 53 1 C17 H13 -BOND 41 23 24 2 C18 O2 -BOND 42 23 25 1 C18 N5 -BOND 43 25 26 1 N5 C19 -BOND 44 25 54 1 N5 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 31 8 C19 C24 -BOND 47 27 28 8 C20 C21 -BOND 48 27 55 1 C20 H15 -BOND 49 28 29 7 C21 C22 -BOND 50 28 56 1 C21 H16 -BOND 51 29 30 8 C22 C23 -BOND 52 29 32 1 C22 C25 -BOND 53 30 31 7 C23 C24 -BOND 54 30 57 1 C23 H17 -BOND 55 31 58 1 C24 H18 -BOND 56 32 33 8 C25 N6 -BOND 57 32 36 7 C25 N7 -BOND 58 33 34 7 N6 C26 -BOND 59 34 35 8 C26 C27 -BOND 60 34 59 1 C26 H19 -BOND 61 35 36 7 C27 N7 -BOND 62 35 60 1 C27 H20 -BOND 63 36 61 1 N7 H21 -BOND 64 37 38 7 C28 C29 -BOND 65 37 62 1 C28 H22 -BOND 66 38 39 1 C29 O3 -BOND 67 39 40 1 O3 C30 -BOND 68 40 63 1 C30 H23 -BOND 69 40 64 1 C30 H24 -BOND 70 40 65 1 C30 H25 diff --git a/atm/syk/input/forcefield/CHEMBL3265002/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265002/ligand.stxff deleted file mode 100644 index cc34042..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/ligand.stxff +++ /dev/null @@ -1,172 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc na harmonic 123.450 83.600 gaff nan nan -angleterm cc na hn harmonic 125.500 47.100 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc na amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca na cc nd amber 1.1 gaff nan nan -improperterm cc cc na hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265002/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265002/vacuum.frcmod deleted file mode 100644 index 6b90bb6..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/vacuum.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of SFETWERPDDYJNV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 14.007 -bt 12.011 -bu 12.011 -bv 14.007 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bs 450.700 1.317 -bq-bv 354.500 1.380 -bs-bt 369.100 1.369 -bt-bu 416.100 1.373 -bt-dk 403.900 1.082 -bu-bv 354.500 1.380 -bu-dl 403.900 1.082 -bv-dm 535.100 1.010 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bs 85.300 123.240 -bn-bq-bv 83.600 123.450 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bs-bt 73.900 105.490 -bq-bv-bu 70.500 109.900 -bq-bv-dm 47.100 125.500 -bs-bq-bv 115.500 112.220 -bs-bt-bu 91.100 111.650 -bs-bt-dk 61.700 121.140 -bt-bu-bv 92.700 106.990 -bt-bu-dl 47.800 128.480 -bu-bt-dk 47.800 128.480 -bu-bv-dm 47.100 125.500 -bv-bu-dl 61.500 120.530 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-dl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bu-bt-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dk-bt-bu-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-ck 1.100000 180.000 2.0 -ae-ah-af-cm 1.100000 180.000 2.0 -af-ai-ah-bw 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bs-bu-bt-dk 1.100000 180.000 2.0 -bt-bv-bu-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.89931 0.09410 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.79919 0.20420 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.42350 0.01610 -dl 1.42350 0.01610 -dm 0.62100 0.01000 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265002/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265002/vacuum.mol2 deleted file mode 100644 index 0f03ca2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/vacuum.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -LIG -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.065202 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.352960 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.191840 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.221499 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.223154 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.272215 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.565798 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.446728 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.556233 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.209264 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.118391 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.063358 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.163470 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.031553 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.513940 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.172860 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.113459 - 18 C13 3.557 2.628 11.167 az 1 LIG -0.181666 - 19 C14 3.129 3.450 10.128 bb 1 LIG -0.133724 - 20 C15 1.788 3.808 10.032 bc 1 LIG -0.174836 - 21 C16 0.866 3.371 10.989 bd 1 LIG 0.013355 - 22 C17 1.314 2.558 12.042 bf 1 LIG -0.249042 - 23 C18 -0.578 3.765 10.896 bg 1 LIG 0.700747 - 24 O2 -1.303 3.574 9.924 bh 1 LIG -0.604542 - 25 N5 -1.003 4.361 12.010 bj 1 LIG -0.496427 - 26 C19 -2.354 4.864 12.241 bk 1 LIG 0.209841 - 27 C20 -2.584 5.812 13.230 bl 1 LIG -0.208965 - 28 C21 -3.870 6.290 13.450 bm 1 LIG -0.190269 - 29 C22 -4.927 5.820 12.679 bn 1 LIG 0.096301 - 30 C23 -4.698 4.872 11.690 bo 1 LIG -0.190269 - 31 C24 -3.411 4.394 11.470 bp 1 LIG -0.208965 - 32 C25 -6.315 6.337 12.916 bq 1 LIG 0.236897 - 33 N6 -6.695 7.226 13.805 bs 1 LIG -0.498287 - 34 C26 -8.003 7.357 13.637 bt 1 LIG 0.017161 - 35 C27 -8.473 6.538 12.622 bu 1 LIG -0.146980 - 36 N7 -7.363 5.880 12.163 bv 1 LIG -0.205287 - 37 C28 -0.566 -0.826 14.211 bw 1 LIG -0.298261 - 38 C29 -1.939 -1.076 14.058 bx 1 LIG 0.202158 - 39 O3 -2.699 -0.305 13.202 by 1 LIG -0.348018 - 40 C30 -2.002 0.675 12.525 bz 1 LIG 0.061270 - 41 H1 -3.753 -4.071 13.551 cb 1 LIG 0.055375 - 42 H2 -4.018 -2.567 12.650 ci 1 LIG 0.055375 - 43 H3 -5.331 -3.281 13.589 cj 1 LIG 0.055375 - 44 H4 -2.210 -3.653 16.261 ck 1 LIG 0.156069 - 45 H5 0.191 -3.210 16.503 cm 1 LIG 0.145257 - 46 H6 2.025 -1.886 16.047 cn 1 LIG 0.365234 - 47 H7 5.170 2.003 13.372 ct 1 LIG 0.119904 - 48 H8 6.766 0.974 15.290 cw 1 LIG 0.149835 - 49 H9 6.209 -0.833 17.330 da 1 LIG 0.150423 - 50 H10 4.593 2.331 11.200 db 1 LIG 0.164838 - 51 H11 3.834 3.794 9.384 dc 1 LIG 0.154283 - 52 H12 1.456 4.435 9.217 dd 1 LIG 0.171389 - 53 H13 0.605 2.213 12.781 de 1 LIG 0.136186 - 54 H14 -0.442 4.538 12.831 df 1 LIG 0.299039 - 55 H15 -1.761 6.178 13.830 dg 1 LIG 0.163711 - 56 H16 -4.048 7.029 14.220 dh 1 LIG 0.152020 - 57 H17 -5.521 4.506 11.090 di 1 LIG 0.152020 - 58 H18 -3.233 3.655 10.700 dj 1 LIG 0.163711 - 59 H19 -8.600 8.033 14.238 dk 1 LIG 0.143913 - 60 H20 -9.459 6.371 12.203 dl 1 LIG 0.142297 - 61 H21 -7.315 5.191 11.415 dm 1 LIG 0.283848 - 62 H22 -0.155 -0.017 13.634 dn 1 LIG 0.193707 - 63 H23 -2.685 1.226 11.879 do 1 LIG 0.057656 - 64 H24 -1.222 0.213 11.920 dp 1 LIG 0.057656 - 65 H25 -1.548 1.359 13.242 dq 1 LIG 0.057656 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 2 - 57 32 36 1 - 58 33 34 1 - 59 34 35 2 - 60 34 59 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265002/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265002/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265002/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265002/vacuum_gaff.frcmod deleted file mode 100644 index 6b90bb6..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/vacuum_gaff.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of SFETWERPDDYJNV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 14.007 -bt 12.011 -bu 12.011 -bv 14.007 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bs 450.700 1.317 -bq-bv 354.500 1.380 -bs-bt 369.100 1.369 -bt-bu 416.100 1.373 -bt-dk 403.900 1.082 -bu-bv 354.500 1.380 -bu-dl 403.900 1.082 -bv-dm 535.100 1.010 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bs 85.300 123.240 -bn-bq-bv 83.600 123.450 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bs-bt 73.900 105.490 -bq-bv-bu 70.500 109.900 -bq-bv-dm 47.100 125.500 -bs-bq-bv 115.500 112.220 -bs-bt-bu 91.100 111.650 -bs-bt-dk 61.700 121.140 -bt-bu-bv 92.700 106.990 -bt-bu-dl 47.800 128.480 -bu-bt-dk 47.800 128.480 -bu-bv-dm 47.100 125.500 -bv-bu-dl 61.500 120.530 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-dl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bu-bt-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dk-bt-bu-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-ck 1.100000 180.000 2.0 -ae-ah-af-cm 1.100000 180.000 2.0 -af-ai-ah-bw 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bs-bu-bt-dk 1.100000 180.000 2.0 -bt-bv-bu-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.89931 0.09410 -bt 1.86059 0.09880 -bu 1.86059 0.09880 -bv 1.79919 0.20420 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.42350 0.01610 -dl 1.42350 0.01610 -dm 0.62100 0.01000 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265002/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265002/vacuum_stxat.mol2 deleted file mode 100644 index c475eb2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/vacuum_stxat.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -LIG -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.065202 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.352960 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.191840 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.221499 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.223154 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.272215 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.565798 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.446728 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.556233 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.209264 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.118391 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.063358 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.163470 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.031553 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.513940 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.172860 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.113459 - 18 C13 3.557 2.628 11.167 ca 1 LIG -0.181666 - 19 C14 3.129 3.450 10.128 ca 1 LIG -0.133724 - 20 C15 1.788 3.808 10.032 ca 1 LIG -0.174836 - 21 C16 0.866 3.371 10.989 ca 1 LIG 0.013355 - 22 C17 1.314 2.558 12.042 ca 1 LIG -0.249042 - 23 C18 -0.578 3.765 10.896 c 1 LIG 0.700747 - 24 O2 -1.303 3.574 9.924 o 1 LIG -0.604542 - 25 N5 -1.003 4.361 12.010 ns 1 LIG -0.496427 - 26 C19 -2.354 4.864 12.241 ca 1 LIG 0.209841 - 27 C20 -2.584 5.812 13.230 ca 1 LIG -0.208965 - 28 C21 -3.870 6.290 13.450 ca 1 LIG -0.190269 - 29 C22 -4.927 5.820 12.679 ca 1 LIG 0.096301 - 30 C23 -4.698 4.872 11.690 ca 1 LIG -0.190269 - 31 C24 -3.411 4.394 11.470 ca 1 LIG -0.208965 - 32 C25 -6.315 6.337 12.916 cc 1 LIG 0.236897 - 33 N6 -6.695 7.226 13.805 nd 1 LIG -0.498287 - 34 C26 -8.003 7.357 13.637 cd 1 LIG 0.017161 - 35 C27 -8.473 6.538 12.622 cc 1 LIG -0.146980 - 36 N7 -7.363 5.880 12.163 na 1 LIG -0.205287 - 37 C28 -0.566 -0.826 14.211 ca 1 LIG -0.298261 - 38 C29 -1.939 -1.076 14.058 ca 1 LIG 0.202158 - 39 O3 -2.699 -0.305 13.202 os 1 LIG -0.348018 - 40 C30 -2.002 0.675 12.525 c3 1 LIG 0.061270 - 41 H1 -3.753 -4.071 13.551 h1 1 LIG 0.055375 - 42 H2 -4.018 -2.567 12.650 h1 1 LIG 0.055375 - 43 H3 -5.331 -3.281 13.589 h1 1 LIG 0.055375 - 44 H4 -2.210 -3.653 16.261 ha 1 LIG 0.156069 - 45 H5 0.191 -3.210 16.503 ha 1 LIG 0.145257 - 46 H6 2.025 -1.886 16.047 hn 1 LIG 0.365234 - 47 H7 5.170 2.003 13.372 h4 1 LIG 0.119904 - 48 H8 6.766 0.974 15.290 h4 1 LIG 0.149835 - 49 H9 6.209 -0.833 17.330 h4 1 LIG 0.150423 - 50 H10 4.593 2.331 11.200 ha 1 LIG 0.164838 - 51 H11 3.834 3.794 9.384 ha 1 LIG 0.154283 - 52 H12 1.456 4.435 9.217 ha 1 LIG 0.171389 - 53 H13 0.605 2.213 12.781 ha 1 LIG 0.136186 - 54 H14 -0.442 4.538 12.831 hn 1 LIG 0.299039 - 55 H15 -1.761 6.178 13.830 ha 1 LIG 0.163711 - 56 H16 -4.048 7.029 14.220 ha 1 LIG 0.152020 - 57 H17 -5.521 4.506 11.090 ha 1 LIG 0.152020 - 58 H18 -3.233 3.655 10.700 ha 1 LIG 0.163711 - 59 H19 -8.600 8.033 14.238 h4 1 LIG 0.143913 - 60 H20 -9.459 6.371 12.203 h4 1 LIG 0.142297 - 61 H21 -7.315 5.191 11.415 hn 1 LIG 0.283848 - 62 H22 -0.155 -0.017 13.634 ha 1 LIG 0.193707 - 63 H23 -2.685 1.226 11.879 h1 1 LIG 0.057656 - 64 H24 -1.222 0.213 11.920 h1 1 LIG 0.057656 - 65 H25 -1.548 1.359 13.242 h1 1 LIG 0.057656 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 2 - 57 32 36 1 - 58 33 34 1 - 59 34 35 2 - 60 34 59 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265002/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265002/vacuum_sybyl.mol2 deleted file mode 100644 index 67af029..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265002/vacuum_sybyl.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -LIG -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.065202 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.352960 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.191840 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.221499 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.223154 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.272215 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.565798 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.446728 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.556233 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.209264 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.118391 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.063358 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.163470 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.031553 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.513940 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.172860 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.113459 - 18 C13 3.557 2.628 11.167 C.az 1 LIG -0.181666 - 19 C14 3.129 3.450 10.128 C.bb 1 LIG -0.133724 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG -0.174836 - 21 C16 0.866 3.371 10.989 C.bd 1 LIG 0.013355 - 22 C17 1.314 2.558 12.042 C.bf 1 LIG -0.249042 - 23 C18 -0.578 3.765 10.896 C.bg 1 LIG 0.700747 - 24 O2 -1.303 3.574 9.924 O.bh 1 LIG -0.604542 - 25 N5 -1.003 4.361 12.010 N.bj 1 LIG -0.496427 - 26 C19 -2.354 4.864 12.241 C.bk 1 LIG 0.209841 - 27 C20 -2.584 5.812 13.230 C.bl 1 LIG -0.208965 - 28 C21 -3.870 6.290 13.450 C.bm 1 LIG -0.190269 - 29 C22 -4.927 5.820 12.679 C.bn 1 LIG 0.096301 - 30 C23 -4.698 4.872 11.690 C.bo 1 LIG -0.190269 - 31 C24 -3.411 4.394 11.470 C.bp 1 LIG -0.208965 - 32 C25 -6.315 6.337 12.916 C.bq 1 LIG 0.236897 - 33 N6 -6.695 7.226 13.805 N.bs 1 LIG -0.498287 - 34 C26 -8.003 7.357 13.637 C.bt 1 LIG 0.017161 - 35 C27 -8.473 6.538 12.622 C.bu 1 LIG -0.146980 - 36 N7 -7.363 5.880 12.163 N.bv 1 LIG -0.205287 - 37 C28 -0.566 -0.826 14.211 C.bw 1 LIG -0.298261 - 38 C29 -1.939 -1.076 14.058 C.bx 1 LIG 0.202158 - 39 O3 -2.699 -0.305 13.202 O.by 1 LIG -0.348018 - 40 C30 -2.002 0.675 12.525 C.bz 1 LIG 0.061270 - 41 H1 -3.753 -4.071 13.551 H.cb 1 LIG 0.055375 - 42 H2 -4.018 -2.567 12.650 H.ci 1 LIG 0.055375 - 43 H3 -5.331 -3.281 13.589 H.cj 1 LIG 0.055375 - 44 H4 -2.210 -3.653 16.261 H.ck 1 LIG 0.156069 - 45 H5 0.191 -3.210 16.503 H.cm 1 LIG 0.145257 - 46 H6 2.025 -1.886 16.047 H.cn 1 LIG 0.365234 - 47 H7 5.170 2.003 13.372 H.ct 1 LIG 0.119904 - 48 H8 6.766 0.974 15.290 H.cw 1 LIG 0.149835 - 49 H9 6.209 -0.833 17.330 H.da 1 LIG 0.150423 - 50 H10 4.593 2.331 11.200 H.db 1 LIG 0.164838 - 51 H11 3.834 3.794 9.384 H.dc 1 LIG 0.154283 - 52 H12 1.456 4.435 9.217 H.dd 1 LIG 0.171389 - 53 H13 0.605 2.213 12.781 H.de 1 LIG 0.136186 - 54 H14 -0.442 4.538 12.831 H.df 1 LIG 0.299039 - 55 H15 -1.761 6.178 13.830 H.dg 1 LIG 0.163711 - 56 H16 -4.048 7.029 14.220 H.dh 1 LIG 0.152020 - 57 H17 -5.521 4.506 11.090 H.di 1 LIG 0.152020 - 58 H18 -3.233 3.655 10.700 H.dj 1 LIG 0.163711 - 59 H19 -8.600 8.033 14.238 H.dk 1 LIG 0.143913 - 60 H20 -9.459 6.371 12.203 H.dl 1 LIG 0.142297 - 61 H21 -7.315 5.191 11.415 H.dm 1 LIG 0.283848 - 62 H22 -0.155 -0.017 13.634 H.dn 1 LIG 0.193707 - 63 H23 -2.685 1.226 11.879 H.do 1 LIG 0.057656 - 64 H24 -1.222 0.213 11.920 H.dp 1 LIG 0.057656 - 65 H25 -1.548 1.359 13.242 H.dq 1 LIG 0.057656 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 2 - 57 32 36 1 - 58 33 34 1 - 59 34 35 2 - 60 34 59 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265003/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265003/L1.frcmod deleted file mode 100644 index 0327f7a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/L1.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of UYNFSVXPGYQSTQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 12.011 -bu 14.007 -bv 14.007 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bv 354.500 1.380 -bq-bs 416.100 1.373 -bs-bt 340.200 1.428 -bs-dk 400.100 1.084 -bt-dl 403.900 1.082 -bt-bu 450.700 1.317 -bu-bv 300.500 1.356 -bv-dm 535.100 1.010 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bv 83.600 123.450 -bn-bq-bs 69.800 113.510 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bv-bu 88.100 112.360 -bq-bv-dm 47.100 125.500 -bq-bs-bt 70.300 114.190 -bq-bs-dk 49.000 121.760 -bs-bq-bv 92.700 106.990 -bs-bt-dl 46.300 127.960 -bs-bt-bu 90.300 112.560 -bt-bs-dk 47.600 121.070 -bt-bu-bv 93.800 103.820 -bu-bt-dl 64.300 118.470 -bu-bv-dm 61.400 119.550 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bu-bv-dm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bq-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bu-bt-dl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dk-bs-bt-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-ck 1.100000 180.000 2.0 -ae-ah-af-cm 1.100000 180.000 2.0 -af-ai-ah-bw 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bq-bt-bs-dk 1.100000 180.000 2.0 -bs-bu-bt-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.89931 0.09410 -bv 1.79919 0.20420 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.42350 0.01610 -dm 0.62100 0.01000 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265003/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265003/L1.mol2 deleted file mode 100644 index 55a920d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/L1.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -L1 -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L1 0.064917 - 2 O1 -3.874 -2.353 14.717 ab 1 L1 -0.351913 - 3 C2 -2.526 -2.106 14.805 ad 1 L1 0.191871 - 4 C3 -1.750 -2.867 15.680 ae 1 L1 -0.222178 - 5 C4 -0.386 -2.611 15.815 af 1 L1 -0.223331 - 6 C5 0.222 -1.583 15.089 ah 1 L1 0.271987 - 7 N1 1.593 -1.349 15.306 ai 1 L1 -0.565512 - 8 C6 2.545 -0.469 14.754 aj 1 L1 0.446758 - 9 N2 2.218 0.355 13.719 ak 1 L1 -0.556398 - 10 C7 3.123 1.241 13.218 an 1 L1 0.209026 - 11 C8 4.421 1.304 13.717 ao 1 L1 -0.118504 - 12 N3 4.748 0.492 14.765 ap 1 L1 0.063471 - 13 C9 5.890 0.384 15.504 aq 1 L1 -0.163289 - 14 C10 5.572 -0.509 16.518 av 1 L1 0.031625 - 15 N4 4.382 -1.054 16.392 aw 1 L1 -0.513546 - 16 C11 3.833 -0.417 15.325 ax 1 L1 0.172789 - 17 C12 2.656 2.156 12.134 ay 1 L1 0.114135 - 18 C13 3.557 2.628 11.167 az 1 L1 -0.181219 - 19 C14 3.129 3.450 10.128 bb 1 L1 -0.133649 - 20 C15 1.788 3.808 10.032 bc 1 L1 -0.175047 - 21 C16 0.866 3.371 10.989 bd 1 L1 0.013259 - 22 C17 1.314 2.558 12.042 bf 1 L1 -0.248716 - 23 C18 -0.588 3.730 10.843 bg 1 L1 0.701456 - 24 O2 -1.109 3.702 9.726 bh 1 L1 -0.605477 - 25 N5 -1.218 4.096 11.983 bj 1 L1 -0.496693 - 26 C19 -2.555 4.507 12.131 bk 1 L1 0.210173 - 27 C20 -3.594 4.063 11.302 bl 1 L1 -0.208705 - 28 C21 -4.891 4.524 11.503 bm 1 L1 -0.191639 - 29 C22 -5.179 5.421 12.541 bn 1 L1 0.099355 - 30 C23 -4.138 5.832 13.387 bo 1 L1 -0.191639 - 31 C24 -2.838 5.382 13.181 bp 1 L1 -0.208705 - 32 C25 -6.580 5.915 12.755 bq 1 L1 0.061698 - 33 C26 -7.800 5.576 12.201 bs 1 L1 -0.220106 - 34 C27 -8.734 6.407 12.827 bt 1 L1 0.022421 - 35 N6 -8.171 7.210 13.704 bu 1 L1 -0.423067 - 36 N7 -6.862 6.907 13.657 bv 1 L1 -0.020626 - 37 C28 -0.566 -0.826 14.211 bw 1 L1 -0.299723 - 38 C29 -1.939 -1.076 14.058 bx 1 L1 0.202177 - 39 O3 -2.762 -0.353 13.212 by 1 L1 -0.346928 - 40 C30 -2.203 0.676 12.403 bz 1 L1 0.061375 - 41 H1 -3.732 -4.059 13.535 cb 1 L1 0.055625 - 42 H2 -4.049 -2.559 12.649 ci 1 L1 0.055625 - 43 H3 -5.326 -3.306 13.606 cj 1 L1 0.055625 - 44 H4 -2.212 -3.652 16.259 ck 1 L1 0.155998 - 45 H5 0.191 -3.211 16.503 cm 1 L1 0.145028 - 46 H6 2.026 -1.889 16.045 cn 1 L1 0.365324 - 47 H7 5.173 2.000 13.370 ct 1 L1 0.119966 - 48 H8 6.767 0.972 15.290 cw 1 L1 0.150283 - 49 H9 6.210 -0.834 17.330 da 1 L1 0.150789 - 50 H10 4.593 2.329 11.198 db 1 L1 0.162732 - 51 H11 3.832 3.789 9.380 dc 1 L1 0.154436 - 52 H12 1.453 4.421 9.206 dd 1 L1 0.170550 - 53 H13 0.610 2.188 12.774 de 1 L1 0.136843 - 54 H14 -0.626 4.177 12.793 df 1 L1 0.300308 - 55 H15 -3.414 3.368 10.495 dg 1 L1 0.163457 - 56 H16 -5.683 4.187 10.851 dh 1 L1 0.144288 - 57 H17 -4.348 6.514 14.199 di 1 L1 0.144288 - 58 H18 -2.054 5.726 13.840 dj 1 L1 0.163457 - 59 H19 -7.994 4.827 11.444 dk 1 L1 0.140487 - 60 H20 -9.802 6.418 12.638 dl 1 L1 0.143644 - 61 H21 -6.165 7.374 14.237 dm 1 L1 0.281528 - 62 H22 -0.127 -0.027 13.648 dn 1 L1 0.194734 - 63 H23 -1.423 0.292 11.743 do 1 L1 0.057700 - 64 H24 -1.794 1.477 13.020 dp 1 L1 0.057700 - 65 H25 -2.983 1.108 11.776 dq 1 L1 0.057700 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 36 1 - 57 32 33 2 - 58 33 34 1 - 59 33 59 1 - 60 34 60 1 - 61 34 35 2 - 62 35 36 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265003/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265003/L2.frcmod deleted file mode 100644 index 0327f7a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/L2.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of UYNFSVXPGYQSTQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 12.011 -bu 14.007 -bv 14.007 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bv 354.500 1.380 -bq-bs 416.100 1.373 -bs-bt 340.200 1.428 -bs-dk 400.100 1.084 -bt-dl 403.900 1.082 -bt-bu 450.700 1.317 -bu-bv 300.500 1.356 -bv-dm 535.100 1.010 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bv 83.600 123.450 -bn-bq-bs 69.800 113.510 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bv-bu 88.100 112.360 -bq-bv-dm 47.100 125.500 -bq-bs-bt 70.300 114.190 -bq-bs-dk 49.000 121.760 -bs-bq-bv 92.700 106.990 -bs-bt-dl 46.300 127.960 -bs-bt-bu 90.300 112.560 -bt-bs-dk 47.600 121.070 -bt-bu-bv 93.800 103.820 -bu-bt-dl 64.300 118.470 -bu-bv-dm 61.400 119.550 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 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5.890 0.384 15.504 aq 1 L2 -0.163289 - 14 C10 5.572 -0.509 16.518 av 1 L2 0.031625 - 15 N4 4.382 -1.054 16.392 aw 1 L2 -0.513546 - 16 C11 3.833 -0.417 15.325 ax 1 L2 0.172789 - 17 C12 2.656 2.156 12.134 ay 1 L2 0.114135 - 18 C13 3.557 2.628 11.167 az 1 L2 -0.181219 - 19 C14 3.129 3.450 10.128 bb 1 L2 -0.133649 - 20 C15 1.788 3.808 10.032 bc 1 L2 -0.175047 - 21 C16 0.866 3.371 10.989 bd 1 L2 0.013259 - 22 C17 1.314 2.558 12.042 bf 1 L2 -0.248716 - 23 C18 -0.588 3.730 10.843 bg 1 L2 0.701456 - 24 O2 -1.109 3.702 9.726 bh 1 L2 -0.605477 - 25 N5 -1.218 4.096 11.983 bj 1 L2 -0.496693 - 26 C19 -2.555 4.507 12.131 bk 1 L2 0.210173 - 27 C20 -3.594 4.063 11.302 bl 1 L2 -0.208705 - 28 C21 -4.891 4.524 11.503 bm 1 L2 -0.191639 - 29 C22 -5.179 5.421 12.541 bn 1 L2 0.099355 - 30 C23 -4.138 5.832 13.387 bo 1 L2 -0.191639 - 31 C24 -2.838 5.382 13.181 bp 1 L2 -0.208705 - 32 C25 -6.580 5.915 12.755 bq 1 L2 0.061698 - 33 C26 -7.800 5.576 12.201 bs 1 L2 -0.220106 - 34 C27 -8.734 6.407 12.827 bt 1 L2 0.022421 - 35 N6 -8.171 7.210 13.704 bu 1 L2 -0.423067 - 36 N7 -6.862 6.907 13.657 bv 1 L2 -0.020626 - 37 C28 -0.566 -0.826 14.211 bw 1 L2 -0.299723 - 38 C29 -1.939 -1.076 14.058 bx 1 L2 0.202177 - 39 O3 -2.762 -0.353 13.212 by 1 L2 -0.346928 - 40 C30 -2.203 0.676 12.403 bz 1 L2 0.061375 - 41 H1 -3.732 -4.059 13.535 cb 1 L2 0.055625 - 42 H2 -4.049 -2.559 12.649 ci 1 L2 0.055625 - 43 H3 -5.326 -3.306 13.606 cj 1 L2 0.055625 - 44 H4 -2.212 -3.652 16.259 ck 1 L2 0.155998 - 45 H5 0.191 -3.211 16.503 cm 1 L2 0.145028 - 46 H6 2.026 -1.889 16.045 cn 1 L2 0.365324 - 47 H7 5.173 2.000 13.370 ct 1 L2 0.119966 - 48 H8 6.767 0.972 15.290 cw 1 L2 0.150283 - 49 H9 6.210 -0.834 17.330 da 1 L2 0.150789 - 50 H10 4.593 2.329 11.198 db 1 L2 0.162732 - 51 H11 3.832 3.789 9.380 dc 1 L2 0.154436 - 52 H12 1.453 4.421 9.206 dd 1 L2 0.170550 - 53 H13 0.610 2.188 12.774 de 1 L2 0.136843 - 54 H14 -0.626 4.177 12.793 df 1 L2 0.300308 - 55 H15 -3.414 3.368 10.495 dg 1 L2 0.163457 - 56 H16 -5.683 4.187 10.851 dh 1 L2 0.144288 - 57 H17 -4.348 6.514 14.199 di 1 L2 0.144288 - 58 H18 -2.054 5.726 13.840 dj 1 L2 0.163457 - 59 H19 -7.994 4.827 11.444 dk 1 L2 0.140487 - 60 H20 -9.802 6.418 12.638 dl 1 L2 0.143644 - 61 H21 -6.165 7.374 14.237 dm 1 L2 0.281528 - 62 H22 -0.127 -0.027 13.648 dn 1 L2 0.194734 - 63 H23 -1.423 0.292 11.743 do 1 L2 0.057700 - 64 H24 -1.794 1.477 13.020 dp 1 L2 0.057700 - 65 H25 -2.983 1.108 11.776 dq 1 L2 0.057700 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 36 1 - 57 32 33 2 - 58 33 34 1 - 59 33 59 1 - 60 34 60 1 - 61 34 35 2 - 62 35 36 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265003/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265003/leaprc_header deleted file mode 100644 index 8e06c9b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/leaprc_header +++ /dev/null @@ -1,68 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp2" } - { "bt" "C" "sp2" } - { "bu" "N" "sp2" } - { "bv" "N" "sp3" } - { "bw" "C" "sp2" } - { "bx" "C" "sp2" } - { "by" "O" "sp3" } - { "bz" "C" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } - { "dp" "H" "sp3" } - { "dq" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265003/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265003/ligand.ac deleted file mode 100644 index 789163c..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/ligand.ac +++ /dev/null @@ -1,137 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H25 C30 N7 O3 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 C16 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 22 C17 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 23 C18 MOL 1 -0.588 3.730 10.843 0.000000 c -ATOM 24 O2 MOL 1 -1.109 3.702 9.726 0.000000 o -ATOM 25 N5 MOL 1 -1.218 4.096 11.983 0.000000 ns -ATOM 26 C19 MOL 1 -2.555 4.507 12.131 0.000000 ca -ATOM 27 C20 MOL 1 -3.594 4.063 11.302 0.000000 ca -ATOM 28 C21 MOL 1 -4.891 4.524 11.503 0.000000 ca -ATOM 29 C22 MOL 1 -5.179 5.421 12.541 0.000000 ca -ATOM 30 C23 MOL 1 -4.138 5.832 13.387 0.000000 ca -ATOM 31 C24 MOL 1 -2.838 5.382 13.181 0.000000 ca -ATOM 32 C25 MOL 1 -6.580 5.915 12.755 0.000000 cc -ATOM 33 C26 MOL 1 -7.800 5.576 12.201 0.000000 cd -ATOM 34 C27 MOL 1 -8.734 6.407 12.827 0.000000 cd -ATOM 35 N6 MOL 1 -8.171 7.210 13.704 0.000000 nc -ATOM 36 N7 MOL 1 -6.862 6.907 13.657 0.000000 na -ATOM 37 C28 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 38 C29 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 39 O3 MOL 1 -2.762 -0.353 13.212 0.000000 os -ATOM 40 C30 MOL 1 -2.203 0.676 12.403 0.000000 c3 -ATOM 41 H1 MOL 1 -3.732 -4.059 13.535 0.000000 h1 -ATOM 42 H2 MOL 1 -4.049 -2.559 12.649 0.000000 h1 -ATOM 43 H3 MOL 1 -5.326 -3.306 13.606 0.000000 h1 -ATOM 44 H4 MOL 1 -2.212 -3.652 16.259 0.000000 ha -ATOM 45 H5 MOL 1 0.191 -3.211 16.503 0.000000 ha -ATOM 46 H6 MOL 1 2.026 -1.889 16.045 0.000000 hn -ATOM 47 H7 MOL 1 5.173 2.000 13.370 0.000000 h4 -ATOM 48 H8 MOL 1 6.767 0.972 15.290 0.000000 h4 -ATOM 49 H9 MOL 1 6.210 -0.834 17.330 0.000000 h4 -ATOM 50 H10 MOL 1 4.593 2.329 11.198 0.000000 ha -ATOM 51 H11 MOL 1 3.832 3.789 9.380 0.000000 ha -ATOM 52 H12 MOL 1 1.453 4.421 9.206 0.000000 ha -ATOM 53 H13 MOL 1 0.610 2.188 12.774 0.000000 ha -ATOM 54 H14 MOL 1 -0.626 4.177 12.793 0.000000 hn -ATOM 55 H15 MOL 1 -3.414 3.368 10.495 0.000000 ha -ATOM 56 H16 MOL 1 -5.683 4.187 10.851 0.000000 ha -ATOM 57 H17 MOL 1 -4.348 6.514 14.199 0.000000 ha -ATOM 58 H18 MOL 1 -2.054 5.726 13.840 0.000000 ha -ATOM 59 H19 MOL 1 -7.994 4.827 11.444 0.000000 ha -ATOM 60 H20 MOL 1 -9.802 6.418 12.638 0.000000 h4 -ATOM 61 H21 MOL 1 -6.165 7.374 14.237 0.000000 hn -ATOM 62 H22 MOL 1 -0.127 -0.027 13.648 0.000000 ha -ATOM 63 H23 MOL 1 -1.423 0.292 11.743 0.000000 h1 -ATOM 64 H24 MOL 1 -1.794 1.477 13.020 0.000000 h1 -ATOM 65 H25 MOL 1 -2.983 1.108 11.776 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 41 1 C1 H1 -BOND 3 1 42 1 C1 H2 -BOND 4 1 43 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 38 8 C2 C29 -BOND 8 4 5 8 C3 C4 -BOND 9 4 44 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 45 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 37 8 C5 C28 -BOND 14 7 8 1 N1 C6 -BOND 15 7 46 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 47 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 48 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 49 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 50 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 51 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 52 1 C15 H12 -BOND 38 21 22 7 C16 C17 -BOND 39 21 23 1 C16 C18 -BOND 40 22 53 1 C17 H13 -BOND 41 23 24 2 C18 O2 -BOND 42 23 25 1 C18 N5 -BOND 43 25 26 1 N5 C19 -BOND 44 25 54 1 N5 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 31 8 C19 C24 -BOND 47 27 28 8 C20 C21 -BOND 48 27 55 1 C20 H15 -BOND 49 28 29 7 C21 C22 -BOND 50 28 56 1 C21 H16 -BOND 51 29 30 8 C22 C23 -BOND 52 29 32 1 C22 C25 -BOND 53 30 31 7 C23 C24 -BOND 54 30 57 1 C23 H17 -BOND 55 31 58 1 C24 H18 -BOND 56 32 36 7 C25 N7 -BOND 57 32 33 8 C25 C26 -BOND 58 33 34 7 C26 C27 -BOND 59 33 59 1 C26 H19 -BOND 60 34 60 1 C27 H20 -BOND 61 34 35 8 C27 N6 -BOND 62 35 36 7 N6 N7 -BOND 63 36 61 1 N7 H21 -BOND 64 37 38 7 C28 C29 -BOND 65 37 62 1 C28 H22 -BOND 66 38 39 1 C29 O3 -BOND 67 39 40 1 O3 C30 -BOND 68 40 63 1 C30 H23 -BOND 69 40 64 1 C30 H24 -BOND 70 40 65 1 C30 H25 diff --git a/atm/syk/input/forcefield/CHEMBL3265003/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265003/ligand.stxff deleted file mode 100644 index bc1925f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/ligand.stxff +++ /dev/null @@ -1,198 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cd cd harmonic 1.428 340.20 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm na nc harmonic 1.356 300.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc na harmonic 123.450 83.600 gaff nan nan -angleterm cc cd cd harmonic 114.190 70.300 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm cc na nc harmonic 112.360 88.100 gaff nan nan -angleterm cc na hn harmonic 125.500 47.100 gaff nan nan -angleterm cd cd nc harmonic 112.560 90.300 gaff nan nan -angleterm cd cd h4 harmonic 127.960 46.300 gaff nan nan -angleterm cd cd ha harmonic 121.070 47.600 gaff nan nan -angleterm cd nc na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cd nc harmonic 118.470 64.300 gaff nan nan -angleterm hn na nc harmonic 119.550 61.400 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc na amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc na nc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na nc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cd nc na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc na nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd cd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm ha cd cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nc na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca cd cc na amber 1.1 gaff nan nan -improperterm cc cd cd ha amber 1.1 gaff nan nan -improperterm cd h4 cd nc amber 1.1 gaff nan nan -improperterm cc hn na nc amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265003/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265003/vacuum.frcmod deleted file mode 100644 index 0327f7a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/vacuum.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of UYNFSVXPGYQSTQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 12.011 -bu 14.007 -bv 14.007 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bv 354.500 1.380 -bq-bs 416.100 1.373 -bs-bt 340.200 1.428 -bs-dk 400.100 1.084 -bt-dl 403.900 1.082 -bt-bu 450.700 1.317 -bu-bv 300.500 1.356 -bv-dm 535.100 1.010 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bv 83.600 123.450 -bn-bq-bs 69.800 113.510 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bv-bu 88.100 112.360 -bq-bv-dm 47.100 125.500 -bq-bs-bt 70.300 114.190 -bq-bs-dk 49.000 121.760 -bs-bq-bv 92.700 106.990 -bs-bt-dl 46.300 127.960 -bs-bt-bu 90.300 112.560 -bt-bs-dk 47.600 121.070 -bt-bu-bv 93.800 103.820 -bu-bt-dl 64.300 118.470 -bu-bv-dm 61.400 119.550 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bv 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-bt 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bu-bv-dm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bq-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bu-bt-dl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dk-bs-bt-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-ck 1.100000 180.000 2.0 -ae-ah-af-cm 1.100000 180.000 2.0 -af-ai-ah-bw 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bq-bt-bs-dk 1.100000 180.000 2.0 -bs-bu-bt-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.89931 0.09410 -bv 1.79919 0.20420 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.42350 0.01610 -dm 0.62100 0.01000 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265003/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265003/vacuum.mol2 deleted file mode 100644 index faac1ae..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/vacuum.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -LIG -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.064917 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.351913 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.191871 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.222178 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.223331 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.271987 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.565512 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.446758 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.556398 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.209026 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.118504 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.063471 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.163289 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.031625 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.513546 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.172789 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.114135 - 18 C13 3.557 2.628 11.167 az 1 LIG -0.181219 - 19 C14 3.129 3.450 10.128 bb 1 LIG -0.133649 - 20 C15 1.788 3.808 10.032 bc 1 LIG -0.175047 - 21 C16 0.866 3.371 10.989 bd 1 LIG 0.013259 - 22 C17 1.314 2.558 12.042 bf 1 LIG -0.248716 - 23 C18 -0.588 3.730 10.843 bg 1 LIG 0.701456 - 24 O2 -1.109 3.702 9.726 bh 1 LIG -0.605477 - 25 N5 -1.218 4.096 11.983 bj 1 LIG -0.496693 - 26 C19 -2.555 4.507 12.131 bk 1 LIG 0.210173 - 27 C20 -3.594 4.063 11.302 bl 1 LIG -0.208705 - 28 C21 -4.891 4.524 11.503 bm 1 LIG -0.191639 - 29 C22 -5.179 5.421 12.541 bn 1 LIG 0.099355 - 30 C23 -4.138 5.832 13.387 bo 1 LIG -0.191639 - 31 C24 -2.838 5.382 13.181 bp 1 LIG -0.208705 - 32 C25 -6.580 5.915 12.755 bq 1 LIG 0.061698 - 33 C26 -7.800 5.576 12.201 bs 1 LIG -0.220106 - 34 C27 -8.734 6.407 12.827 bt 1 LIG 0.022421 - 35 N6 -8.171 7.210 13.704 bu 1 LIG -0.423067 - 36 N7 -6.862 6.907 13.657 bv 1 LIG -0.020626 - 37 C28 -0.566 -0.826 14.211 bw 1 LIG -0.299723 - 38 C29 -1.939 -1.076 14.058 bx 1 LIG 0.202177 - 39 O3 -2.762 -0.353 13.212 by 1 LIG -0.346928 - 40 C30 -2.203 0.676 12.403 bz 1 LIG 0.061375 - 41 H1 -3.732 -4.059 13.535 cb 1 LIG 0.055625 - 42 H2 -4.049 -2.559 12.649 ci 1 LIG 0.055625 - 43 H3 -5.326 -3.306 13.606 cj 1 LIG 0.055625 - 44 H4 -2.212 -3.652 16.259 ck 1 LIG 0.155998 - 45 H5 0.191 -3.211 16.503 cm 1 LIG 0.145028 - 46 H6 2.026 -1.889 16.045 cn 1 LIG 0.365324 - 47 H7 5.173 2.000 13.370 ct 1 LIG 0.119966 - 48 H8 6.767 0.972 15.290 cw 1 LIG 0.150283 - 49 H9 6.210 -0.834 17.330 da 1 LIG 0.150789 - 50 H10 4.593 2.329 11.198 db 1 LIG 0.162732 - 51 H11 3.832 3.789 9.380 dc 1 LIG 0.154436 - 52 H12 1.453 4.421 9.206 dd 1 LIG 0.170550 - 53 H13 0.610 2.188 12.774 de 1 LIG 0.136843 - 54 H14 -0.626 4.177 12.793 df 1 LIG 0.300308 - 55 H15 -3.414 3.368 10.495 dg 1 LIG 0.163457 - 56 H16 -5.683 4.187 10.851 dh 1 LIG 0.144288 - 57 H17 -4.348 6.514 14.199 di 1 LIG 0.144288 - 58 H18 -2.054 5.726 13.840 dj 1 LIG 0.163457 - 59 H19 -7.994 4.827 11.444 dk 1 LIG 0.140487 - 60 H20 -9.802 6.418 12.638 dl 1 LIG 0.143644 - 61 H21 -6.165 7.374 14.237 dm 1 LIG 0.281528 - 62 H22 -0.127 -0.027 13.648 dn 1 LIG 0.194734 - 63 H23 -1.423 0.292 11.743 do 1 LIG 0.057700 - 64 H24 -1.794 1.477 13.020 dp 1 LIG 0.057700 - 65 H25 -2.983 1.108 11.776 dq 1 LIG 0.057700 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 36 1 - 57 32 33 2 - 58 33 34 1 - 59 33 59 1 - 60 34 60 1 - 61 34 35 2 - 62 35 36 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265003/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265003/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265003/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265003/vacuum_gaff.frcmod deleted file mode 100644 index 0327f7a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/vacuum_gaff.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of UYNFSVXPGYQSTQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 12.011 -bu 14.007 -bv 14.007 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bv 354.500 1.380 -bq-bs 416.100 1.373 -bs-bt 340.200 1.428 -bs-dk 400.100 1.084 -bt-dl 403.900 1.082 -bt-bu 450.700 1.317 -bu-bv 300.500 1.356 -bv-dm 535.100 1.010 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 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-bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dk-bs-bt-dl 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-ck 1.100000 180.000 2.0 -ae-ah-af-cm 1.100000 180.000 2.0 -af-ai-ah-bw 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bq-bt-bs-dk 1.100000 180.000 2.0 -bs-bu-bt-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.86059 0.09880 -bu 1.89931 0.09410 -bv 1.79919 0.20420 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.47351 0.01610 -dl 1.42350 0.01610 -dm 0.62100 0.01000 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265003/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265003/vacuum_stxat.mol2 deleted file mode 100644 index 84aa730..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/vacuum_stxat.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -LIG -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.064917 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.351913 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.191871 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.222178 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.223331 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.271987 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.565512 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.446758 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.556398 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.209026 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.118504 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.063471 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.163289 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.031625 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.513546 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.172789 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.114135 - 18 C13 3.557 2.628 11.167 ca 1 LIG -0.181219 - 19 C14 3.129 3.450 10.128 ca 1 LIG -0.133649 - 20 C15 1.788 3.808 10.032 ca 1 LIG -0.175047 - 21 C16 0.866 3.371 10.989 ca 1 LIG 0.013259 - 22 C17 1.314 2.558 12.042 ca 1 LIG -0.248716 - 23 C18 -0.588 3.730 10.843 c 1 LIG 0.701456 - 24 O2 -1.109 3.702 9.726 o 1 LIG -0.605477 - 25 N5 -1.218 4.096 11.983 ns 1 LIG -0.496693 - 26 C19 -2.555 4.507 12.131 ca 1 LIG 0.210173 - 27 C20 -3.594 4.063 11.302 ca 1 LIG -0.208705 - 28 C21 -4.891 4.524 11.503 ca 1 LIG -0.191639 - 29 C22 -5.179 5.421 12.541 ca 1 LIG 0.099355 - 30 C23 -4.138 5.832 13.387 ca 1 LIG -0.191639 - 31 C24 -2.838 5.382 13.181 ca 1 LIG -0.208705 - 32 C25 -6.580 5.915 12.755 cc 1 LIG 0.061698 - 33 C26 -7.800 5.576 12.201 cd 1 LIG -0.220106 - 34 C27 -8.734 6.407 12.827 cd 1 LIG 0.022421 - 35 N6 -8.171 7.210 13.704 nc 1 LIG -0.423067 - 36 N7 -6.862 6.907 13.657 na 1 LIG -0.020626 - 37 C28 -0.566 -0.826 14.211 ca 1 LIG -0.299723 - 38 C29 -1.939 -1.076 14.058 ca 1 LIG 0.202177 - 39 O3 -2.762 -0.353 13.212 os 1 LIG -0.346928 - 40 C30 -2.203 0.676 12.403 c3 1 LIG 0.061375 - 41 H1 -3.732 -4.059 13.535 h1 1 LIG 0.055625 - 42 H2 -4.049 -2.559 12.649 h1 1 LIG 0.055625 - 43 H3 -5.326 -3.306 13.606 h1 1 LIG 0.055625 - 44 H4 -2.212 -3.652 16.259 ha 1 LIG 0.155998 - 45 H5 0.191 -3.211 16.503 ha 1 LIG 0.145028 - 46 H6 2.026 -1.889 16.045 hn 1 LIG 0.365324 - 47 H7 5.173 2.000 13.370 h4 1 LIG 0.119966 - 48 H8 6.767 0.972 15.290 h4 1 LIG 0.150283 - 49 H9 6.210 -0.834 17.330 h4 1 LIG 0.150789 - 50 H10 4.593 2.329 11.198 ha 1 LIG 0.162732 - 51 H11 3.832 3.789 9.380 ha 1 LIG 0.154436 - 52 H12 1.453 4.421 9.206 ha 1 LIG 0.170550 - 53 H13 0.610 2.188 12.774 ha 1 LIG 0.136843 - 54 H14 -0.626 4.177 12.793 hn 1 LIG 0.300308 - 55 H15 -3.414 3.368 10.495 ha 1 LIG 0.163457 - 56 H16 -5.683 4.187 10.851 ha 1 LIG 0.144288 - 57 H17 -4.348 6.514 14.199 ha 1 LIG 0.144288 - 58 H18 -2.054 5.726 13.840 ha 1 LIG 0.163457 - 59 H19 -7.994 4.827 11.444 ha 1 LIG 0.140487 - 60 H20 -9.802 6.418 12.638 h4 1 LIG 0.143644 - 61 H21 -6.165 7.374 14.237 hn 1 LIG 0.281528 - 62 H22 -0.127 -0.027 13.648 ha 1 LIG 0.194734 - 63 H23 -1.423 0.292 11.743 h1 1 LIG 0.057700 - 64 H24 -1.794 1.477 13.020 h1 1 LIG 0.057700 - 65 H25 -2.983 1.108 11.776 h1 1 LIG 0.057700 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 36 1 - 57 32 33 2 - 58 33 34 1 - 59 33 59 1 - 60 34 60 1 - 61 34 35 2 - 62 35 36 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265003/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265003/vacuum_sybyl.mol2 deleted file mode 100644 index f301d8d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265003/vacuum_sybyl.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -LIG -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.064917 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.351913 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.191871 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.222178 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.223331 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.271987 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.565512 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.446758 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.556398 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.209026 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.118504 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.063471 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.163289 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.031625 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.513546 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.172789 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.114135 - 18 C13 3.557 2.628 11.167 C.az 1 LIG -0.181219 - 19 C14 3.129 3.450 10.128 C.bb 1 LIG -0.133649 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG -0.175047 - 21 C16 0.866 3.371 10.989 C.bd 1 LIG 0.013259 - 22 C17 1.314 2.558 12.042 C.bf 1 LIG -0.248716 - 23 C18 -0.588 3.730 10.843 C.bg 1 LIG 0.701456 - 24 O2 -1.109 3.702 9.726 O.bh 1 LIG -0.605477 - 25 N5 -1.218 4.096 11.983 N.bj 1 LIG -0.496693 - 26 C19 -2.555 4.507 12.131 C.bk 1 LIG 0.210173 - 27 C20 -3.594 4.063 11.302 C.bl 1 LIG -0.208705 - 28 C21 -4.891 4.524 11.503 C.bm 1 LIG -0.191639 - 29 C22 -5.179 5.421 12.541 C.bn 1 LIG 0.099355 - 30 C23 -4.138 5.832 13.387 C.bo 1 LIG -0.191639 - 31 C24 -2.838 5.382 13.181 C.bp 1 LIG -0.208705 - 32 C25 -6.580 5.915 12.755 C.bq 1 LIG 0.061698 - 33 C26 -7.800 5.576 12.201 C.bs 1 LIG -0.220106 - 34 C27 -8.734 6.407 12.827 C.bt 1 LIG 0.022421 - 35 N6 -8.171 7.210 13.704 N.bu 1 LIG -0.423067 - 36 N7 -6.862 6.907 13.657 N.bv 1 LIG -0.020626 - 37 C28 -0.566 -0.826 14.211 C.bw 1 LIG -0.299723 - 38 C29 -1.939 -1.076 14.058 C.bx 1 LIG 0.202177 - 39 O3 -2.762 -0.353 13.212 O.by 1 LIG -0.346928 - 40 C30 -2.203 0.676 12.403 C.bz 1 LIG 0.061375 - 41 H1 -3.732 -4.059 13.535 H.cb 1 LIG 0.055625 - 42 H2 -4.049 -2.559 12.649 H.ci 1 LIG 0.055625 - 43 H3 -5.326 -3.306 13.606 H.cj 1 LIG 0.055625 - 44 H4 -2.212 -3.652 16.259 H.ck 1 LIG 0.155998 - 45 H5 0.191 -3.211 16.503 H.cm 1 LIG 0.145028 - 46 H6 2.026 -1.889 16.045 H.cn 1 LIG 0.365324 - 47 H7 5.173 2.000 13.370 H.ct 1 LIG 0.119966 - 48 H8 6.767 0.972 15.290 H.cw 1 LIG 0.150283 - 49 H9 6.210 -0.834 17.330 H.da 1 LIG 0.150789 - 50 H10 4.593 2.329 11.198 H.db 1 LIG 0.162732 - 51 H11 3.832 3.789 9.380 H.dc 1 LIG 0.154436 - 52 H12 1.453 4.421 9.206 H.dd 1 LIG 0.170550 - 53 H13 0.610 2.188 12.774 H.de 1 LIG 0.136843 - 54 H14 -0.626 4.177 12.793 H.df 1 LIG 0.300308 - 55 H15 -3.414 3.368 10.495 H.dg 1 LIG 0.163457 - 56 H16 -5.683 4.187 10.851 H.dh 1 LIG 0.144288 - 57 H17 -4.348 6.514 14.199 H.di 1 LIG 0.144288 - 58 H18 -2.054 5.726 13.840 H.dj 1 LIG 0.163457 - 59 H19 -7.994 4.827 11.444 H.dk 1 LIG 0.140487 - 60 H20 -9.802 6.418 12.638 H.dl 1 LIG 0.143644 - 61 H21 -6.165 7.374 14.237 H.dm 1 LIG 0.281528 - 62 H22 -0.127 -0.027 13.648 H.dn 1 LIG 0.194734 - 63 H23 -1.423 0.292 11.743 H.do 1 LIG 0.057700 - 64 H24 -1.794 1.477 13.020 H.dp 1 LIG 0.057700 - 65 H25 -2.983 1.108 11.776 H.dq 1 LIG 0.057700 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 36 1 - 57 32 33 2 - 58 33 34 1 - 59 33 59 1 - 60 34 60 1 - 61 34 35 2 - 62 35 36 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265004/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265004/L1.frcmod deleted file mode 100644 index 047b6b7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/L1.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of CYTGPIKLVMNZAW-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 14.007 -bv 12.011 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bs 340.200 1.428 -bq-bv 416.100 1.373 -bs-bt 450.700 1.317 -bs-dk 403.900 1.082 -bt-bu 302.400 1.354 -bu-bv 354.500 1.380 -bu-dl 535.100 1.010 -bv-dm 403.900 1.082 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 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2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bq-bt-bs-dk 1.100000 180.000 2.0 -bt-bv-bu-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.89931 0.09410 -bu 1.79919 0.20420 -bv 1.86059 0.09880 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.42350 0.01610 -dl 0.62100 0.01000 -dm 1.42350 0.01610 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265004/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265004/L1.mol2 deleted file mode 100644 index e46d5d9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/L1.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -L1 -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L1 0.065056 - 2 O1 -3.874 -2.353 14.717 ab 1 L1 -0.352299 - 3 C2 -2.526 -2.106 14.805 ad 1 L1 0.191743 - 4 C3 -1.750 -2.867 15.680 ae 1 L1 -0.222100 - 5 C4 -0.386 -2.611 15.815 af 1 L1 -0.223440 - 6 C5 0.222 -1.583 15.089 ah 1 L1 0.272108 - 7 N1 1.593 -1.349 15.306 ai 1 L1 -0.565906 - 8 C6 2.545 -0.469 14.754 aj 1 L1 0.446674 - 9 N2 2.218 0.355 13.719 ak 1 L1 -0.556312 - 10 C7 3.123 1.241 13.218 an 1 L1 0.209273 - 11 C8 4.421 1.304 13.717 ao 1 L1 -0.118403 - 12 N3 4.748 0.492 14.765 ap 1 L1 0.063462 - 13 C9 5.890 0.384 15.504 aq 1 L1 -0.163432 - 14 C10 5.572 -0.509 16.518 av 1 L1 0.031494 - 15 N4 4.382 -1.054 16.392 aw 1 L1 -0.514132 - 16 C11 3.833 -0.417 15.325 ax 1 L1 0.172771 - 17 C12 2.656 2.156 12.134 ay 1 L1 0.113501 - 18 C13 3.557 2.628 11.167 az 1 L1 -0.181837 - 19 C14 3.129 3.450 10.128 bb 1 L1 -0.133973 - 20 C15 1.788 3.808 10.032 bc 1 L1 -0.175126 - 21 C16 0.866 3.371 10.989 bd 1 L1 0.013428 - 22 C17 1.314 2.558 12.042 bf 1 L1 -0.248935 - 23 C18 -0.578 3.765 10.896 bg 1 L1 0.700839 - 24 O2 -1.278 3.659 9.893 bh 1 L1 -0.607606 - 25 N5 -1.034 4.255 12.049 bj 1 L1 -0.497961 - 26 C19 -2.394 4.729 12.290 bk 1 L1 0.207570 - 27 C20 -2.654 5.582 13.355 bl 1 L1 -0.210007 - 28 C21 -3.949 6.032 13.585 bm 1 L1 -0.193185 - 29 C22 -4.984 5.629 12.749 bn 1 L1 0.103222 - 30 C23 -4.723 4.776 11.683 bo 1 L1 -0.193185 - 31 C24 -3.429 4.325 11.454 bp 1 L1 -0.210007 - 32 C25 -6.381 6.115 12.997 bq 1 L1 0.040228 - 33 C26 -7.527 5.808 12.257 bs 1 L1 -0.014593 - 34 N6 -8.598 6.399 12.739 bt 1 L1 -0.421578 - 35 N7 -8.159 7.098 13.799 bu 1 L1 0.007602 - 36 C27 -6.811 6.961 14.003 bv 1 L1 -0.182526 - 37 C28 -0.566 -0.826 14.211 bw 1 L1 -0.299154 - 38 C29 -1.939 -1.076 14.058 bx 1 L1 0.202177 - 39 O3 -2.699 -0.305 13.202 by 1 L1 -0.347122 - 40 C30 -2.002 0.675 12.525 bz 1 L1 0.061328 - 41 H1 -3.753 -4.071 13.551 cb 1 L1 0.055468 - 42 H2 -4.018 -2.567 12.650 ci 1 L1 0.055468 - 43 H3 -5.331 -3.281 13.589 cj 1 L1 0.055468 - 44 H4 -2.210 -3.653 16.261 ck 1 L1 0.155761 - 45 H5 0.191 -3.210 16.503 cm 1 L1 0.144878 - 46 H6 2.025 -1.886 16.047 cn 1 L1 0.365155 - 47 H7 5.170 2.003 13.372 ct 1 L1 0.120248 - 48 H8 6.766 0.974 15.290 cw 1 L1 0.149937 - 49 H9 6.209 -0.833 17.330 da 1 L1 0.150229 - 50 H10 4.593 2.331 11.200 db 1 L1 0.162766 - 51 H11 3.834 3.794 9.384 dc 1 L1 0.153417 - 52 H12 1.456 4.435 9.217 dd 1 L1 0.170147 - 53 H13 0.605 2.213 12.781 de 1 L1 0.136748 - 54 H14 -0.495 4.359 12.896 df 1 L1 0.298335 - 55 H15 -1.849 5.896 14.006 dg 1 L1 0.159659 - 56 H16 -4.152 6.697 14.415 dh 1 L1 0.142741 - 57 H17 -5.529 4.462 11.033 di 1 L1 0.142741 - 58 H18 -3.226 3.661 10.624 dj 1 L1 0.159659 - 59 H19 -7.566 5.164 11.385 dk 1 L1 0.149057 - 60 H20 -8.775 7.666 14.381 dl 1 L1 0.283886 - 61 H21 -6.306 7.463 14.819 dm 1 L1 0.150913 - 62 H22 -0.155 -0.017 13.634 dn 1 L1 0.194204 - 63 H23 -2.685 1.226 11.879 do 1 L1 0.057820 - 64 H24 -1.222 0.213 11.920 dp 1 L1 0.057820 - 65 H25 -1.548 1.359 13.242 dq 1 L1 0.057820 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 1 - 57 32 36 2 - 58 33 34 2 - 59 33 59 1 - 60 34 35 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265004/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265004/L2.frcmod deleted file mode 100644 index 047b6b7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/L2.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of CYTGPIKLVMNZAW-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 14.007 -bv 12.011 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bs 340.200 1.428 -bq-bv 416.100 1.373 -bs-bt 450.700 1.317 -bs-dk 403.900 1.082 -bt-bu 302.400 1.354 -bu-bv 354.500 1.380 -bu-dl 535.100 1.010 -bv-dm 403.900 1.082 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bs 69.300 111.040 -bn-bq-bv 69.800 113.510 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bs-bt 90.300 112.560 -bq-bs-dk 46.300 127.960 -bq-bv-bu 92.700 106.990 -bq-bv-dm 47.800 128.480 -bs-bq-bv 70.300 114.190 -bs-bt-bu 93.800 103.820 -bt-bs-dk 64.300 118.470 -bt-bu-bv 88.100 112.360 -bt-bu-dl 61.400 119.550 -bu-bv-dm 61.500 120.530 -bv-bu-dl 47.100 125.500 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-da 1 4.000000 180.000 2.0 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180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-dl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-bv 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-dk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bq-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 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-3.210 16.503 cm 1 L2 0.144878 - 46 H6 2.025 -1.886 16.047 cn 1 L2 0.365155 - 47 H7 5.170 2.003 13.372 ct 1 L2 0.120248 - 48 H8 6.766 0.974 15.290 cw 1 L2 0.149937 - 49 H9 6.209 -0.833 17.330 da 1 L2 0.150229 - 50 H10 4.593 2.331 11.200 db 1 L2 0.162766 - 51 H11 3.834 3.794 9.384 dc 1 L2 0.153417 - 52 H12 1.456 4.435 9.217 dd 1 L2 0.170147 - 53 H13 0.605 2.213 12.781 de 1 L2 0.136748 - 54 H14 -0.495 4.359 12.896 df 1 L2 0.298335 - 55 H15 -1.849 5.896 14.006 dg 1 L2 0.159659 - 56 H16 -4.152 6.697 14.415 dh 1 L2 0.142741 - 57 H17 -5.529 4.462 11.033 di 1 L2 0.142741 - 58 H18 -3.226 3.661 10.624 dj 1 L2 0.159659 - 59 H19 -7.566 5.164 11.385 dk 1 L2 0.149057 - 60 H20 -8.775 7.666 14.381 dl 1 L2 0.283886 - 61 H21 -6.306 7.463 14.819 dm 1 L2 0.150913 - 62 H22 -0.155 -0.017 13.634 dn 1 L2 0.194204 - 63 H23 -2.685 1.226 11.879 do 1 L2 0.057820 - 64 H24 -1.222 0.213 11.920 dp 1 L2 0.057820 - 65 H25 -1.548 1.359 13.242 dq 1 L2 0.057820 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 1 - 57 32 36 2 - 58 33 34 2 - 59 33 59 1 - 60 34 35 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265004/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265004/leaprc_header deleted file mode 100644 index 85b8c62..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/leaprc_header +++ /dev/null @@ -1,68 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp2" } - { "bt" "N" "sp2" } - { "bu" "N" "sp3" } - { "bv" "C" "sp2" } - { "bw" "C" "sp2" } - { "bx" "C" "sp2" } - { "by" "O" "sp3" } - { "bz" "C" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } - { "dk" "H" "sp3" } - { "dl" "H" "sp3" } - { "dm" "H" "sp3" } - { "dn" "H" "sp3" } - { "do" "H" "sp3" } - { "dp" "H" "sp3" } - { "dq" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265004/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265004/ligand.ac deleted file mode 100644 index 79134a2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/ligand.ac +++ /dev/null @@ -1,137 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H25 C30 N7 O3 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 C16 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 22 C17 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 23 C18 MOL 1 -0.578 3.765 10.896 0.000000 c -ATOM 24 O2 MOL 1 -1.278 3.659 9.893 0.000000 o -ATOM 25 N5 MOL 1 -1.034 4.255 12.049 0.000000 ns -ATOM 26 C19 MOL 1 -2.394 4.729 12.290 0.000000 ca -ATOM 27 C20 MOL 1 -2.654 5.582 13.355 0.000000 ca -ATOM 28 C21 MOL 1 -3.949 6.032 13.585 0.000000 ca -ATOM 29 C22 MOL 1 -4.984 5.629 12.749 0.000000 ca -ATOM 30 C23 MOL 1 -4.723 4.776 11.683 0.000000 ca -ATOM 31 C24 MOL 1 -3.429 4.325 11.454 0.000000 ca -ATOM 32 C25 MOL 1 -6.381 6.115 12.997 0.000000 cc -ATOM 33 C26 MOL 1 -7.527 5.808 12.257 0.000000 cc -ATOM 34 N6 MOL 1 -8.598 6.399 12.739 0.000000 nd -ATOM 35 N7 MOL 1 -8.159 7.098 13.799 0.000000 na -ATOM 36 C27 MOL 1 -6.811 6.961 14.003 0.000000 cd -ATOM 37 C28 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 38 C29 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 39 O3 MOL 1 -2.699 -0.305 13.202 0.000000 os -ATOM 40 C30 MOL 1 -2.002 0.675 12.525 0.000000 c3 -ATOM 41 H1 MOL 1 -3.753 -4.071 13.551 0.000000 h1 -ATOM 42 H2 MOL 1 -4.018 -2.567 12.650 0.000000 h1 -ATOM 43 H3 MOL 1 -5.331 -3.281 13.589 0.000000 h1 -ATOM 44 H4 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 45 H5 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 46 H6 MOL 1 2.025 -1.886 16.047 0.000000 hn -ATOM 47 H7 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 48 H8 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 49 H9 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 50 H10 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 51 H11 MOL 1 3.834 3.794 9.384 0.000000 ha -ATOM 52 H12 MOL 1 1.456 4.435 9.217 0.000000 ha -ATOM 53 H13 MOL 1 0.605 2.213 12.781 0.000000 ha -ATOM 54 H14 MOL 1 -0.495 4.359 12.896 0.000000 hn -ATOM 55 H15 MOL 1 -1.849 5.896 14.006 0.000000 ha -ATOM 56 H16 MOL 1 -4.152 6.697 14.415 0.000000 ha -ATOM 57 H17 MOL 1 -5.529 4.462 11.033 0.000000 ha -ATOM 58 H18 MOL 1 -3.226 3.661 10.624 0.000000 ha -ATOM 59 H19 MOL 1 -7.566 5.164 11.385 0.000000 h4 -ATOM 60 H20 MOL 1 -8.775 7.666 14.381 0.000000 hn -ATOM 61 H21 MOL 1 -6.306 7.463 14.819 0.000000 h4 -ATOM 62 H22 MOL 1 -0.155 -0.017 13.634 0.000000 ha -ATOM 63 H23 MOL 1 -2.685 1.226 11.879 0.000000 h1 -ATOM 64 H24 MOL 1 -1.222 0.213 11.920 0.000000 h1 -ATOM 65 H25 MOL 1 -1.548 1.359 13.242 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 41 1 C1 H1 -BOND 3 1 42 1 C1 H2 -BOND 4 1 43 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 38 8 C2 C29 -BOND 8 4 5 8 C3 C4 -BOND 9 4 44 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 45 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 37 8 C5 C28 -BOND 14 7 8 1 N1 C6 -BOND 15 7 46 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 47 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 48 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 49 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 50 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 51 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 52 1 C15 H12 -BOND 38 21 22 7 C16 C17 -BOND 39 21 23 1 C16 C18 -BOND 40 22 53 1 C17 H13 -BOND 41 23 24 2 C18 O2 -BOND 42 23 25 1 C18 N5 -BOND 43 25 26 1 N5 C19 -BOND 44 25 54 1 N5 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 31 8 C19 C24 -BOND 47 27 28 8 C20 C21 -BOND 48 27 55 1 C20 H15 -BOND 49 28 29 7 C21 C22 -BOND 50 28 56 1 C21 H16 -BOND 51 29 30 8 C22 C23 -BOND 52 29 32 1 C22 C25 -BOND 53 30 31 7 C23 C24 -BOND 54 30 57 1 C23 H17 -BOND 55 31 58 1 C24 H18 -BOND 56 32 33 7 C25 C26 -BOND 57 32 36 8 C25 C27 -BOND 58 33 34 8 C26 N6 -BOND 59 33 59 1 C26 H19 -BOND 60 34 35 7 N6 N7 -BOND 61 35 36 7 N7 C27 -BOND 62 35 60 1 N7 H20 -BOND 63 36 61 1 C27 H21 -BOND 64 37 38 7 C28 C29 -BOND 65 37 62 1 C28 H22 -BOND 66 38 39 1 C29 O3 -BOND 67 39 40 1 O3 C30 -BOND 68 40 63 1 C30 H23 -BOND 69 40 64 1 C30 H24 -BOND 70 40 65 1 C30 H25 diff --git a/atm/syk/input/forcefield/CHEMBL3265004/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265004/ligand.stxff deleted file mode 100644 index 788e17b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/ligand.stxff +++ /dev/null @@ -1,194 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc cc harmonic 111.040 69.300 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm cc cc h4 harmonic 127.960 46.300 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cc cd harmonic 114.190 70.300 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm cd na nd harmonic 112.360 88.100 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm cd na hn harmonic 125.500 47.100 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na nd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc cc h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca cc cc cd amber 1.1 gaff nan nan -improperterm cc h4 cc nd amber 1.1 gaff nan nan -improperterm cd hn na nd amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265004/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265004/vacuum.frcmod deleted file mode 100644 index 047b6b7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/vacuum.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of CYTGPIKLVMNZAW-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 14.007 -bv 12.011 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bs 340.200 1.428 -bq-bv 416.100 1.373 -bs-bt 450.700 1.317 -bs-dk 403.900 1.082 -bt-bu 302.400 1.354 -bu-bv 354.500 1.380 -bu-dl 535.100 1.010 -bv-dm 403.900 1.082 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bs 69.300 111.040 -bn-bq-bv 69.800 113.510 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bs-bt 90.300 112.560 -bq-bs-dk 46.300 127.960 -bq-bv-bu 92.700 106.990 -bq-bv-dm 47.800 128.480 -bs-bq-bv 70.300 114.190 -bs-bt-bu 93.800 103.820 -bt-bs-dk 64.300 118.470 -bt-bu-bv 88.100 112.360 -bt-bu-dl 61.400 119.550 -bu-bv-dm 61.500 120.530 -bv-bu-dl 47.100 125.500 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bv 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bv 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-dl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-bv 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-dk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bq-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-ck 1.100000 180.000 2.0 -ae-ah-af-cm 1.100000 180.000 2.0 -af-ai-ah-bw 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bq-bt-bs-dk 1.100000 180.000 2.0 -bt-bv-bu-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.89931 0.09410 -bu 1.79919 0.20420 -bv 1.86059 0.09880 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.42350 0.01610 -dl 0.62100 0.01000 -dm 1.42350 0.01610 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265004/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265004/vacuum.mol2 deleted file mode 100644 index 1d7d9a3..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/vacuum.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -LIG -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.065056 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.352299 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.191743 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.222100 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.223440 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.272108 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.565906 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.446674 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.556312 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.209273 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.118403 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.063462 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.163432 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.031494 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.514132 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.172771 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.113501 - 18 C13 3.557 2.628 11.167 az 1 LIG -0.181837 - 19 C14 3.129 3.450 10.128 bb 1 LIG -0.133973 - 20 C15 1.788 3.808 10.032 bc 1 LIG -0.175126 - 21 C16 0.866 3.371 10.989 bd 1 LIG 0.013428 - 22 C17 1.314 2.558 12.042 bf 1 LIG -0.248935 - 23 C18 -0.578 3.765 10.896 bg 1 LIG 0.700839 - 24 O2 -1.278 3.659 9.893 bh 1 LIG -0.607606 - 25 N5 -1.034 4.255 12.049 bj 1 LIG -0.497961 - 26 C19 -2.394 4.729 12.290 bk 1 LIG 0.207570 - 27 C20 -2.654 5.582 13.355 bl 1 LIG -0.210007 - 28 C21 -3.949 6.032 13.585 bm 1 LIG -0.193185 - 29 C22 -4.984 5.629 12.749 bn 1 LIG 0.103222 - 30 C23 -4.723 4.776 11.683 bo 1 LIG -0.193185 - 31 C24 -3.429 4.325 11.454 bp 1 LIG -0.210007 - 32 C25 -6.381 6.115 12.997 bq 1 LIG 0.040228 - 33 C26 -7.527 5.808 12.257 bs 1 LIG -0.014593 - 34 N6 -8.598 6.399 12.739 bt 1 LIG -0.421578 - 35 N7 -8.159 7.098 13.799 bu 1 LIG 0.007602 - 36 C27 -6.811 6.961 14.003 bv 1 LIG -0.182526 - 37 C28 -0.566 -0.826 14.211 bw 1 LIG -0.299154 - 38 C29 -1.939 -1.076 14.058 bx 1 LIG 0.202177 - 39 O3 -2.699 -0.305 13.202 by 1 LIG -0.347122 - 40 C30 -2.002 0.675 12.525 bz 1 LIG 0.061328 - 41 H1 -3.753 -4.071 13.551 cb 1 LIG 0.055468 - 42 H2 -4.018 -2.567 12.650 ci 1 LIG 0.055468 - 43 H3 -5.331 -3.281 13.589 cj 1 LIG 0.055468 - 44 H4 -2.210 -3.653 16.261 ck 1 LIG 0.155761 - 45 H5 0.191 -3.210 16.503 cm 1 LIG 0.144878 - 46 H6 2.025 -1.886 16.047 cn 1 LIG 0.365155 - 47 H7 5.170 2.003 13.372 ct 1 LIG 0.120248 - 48 H8 6.766 0.974 15.290 cw 1 LIG 0.149937 - 49 H9 6.209 -0.833 17.330 da 1 LIG 0.150229 - 50 H10 4.593 2.331 11.200 db 1 LIG 0.162766 - 51 H11 3.834 3.794 9.384 dc 1 LIG 0.153417 - 52 H12 1.456 4.435 9.217 dd 1 LIG 0.170147 - 53 H13 0.605 2.213 12.781 de 1 LIG 0.136748 - 54 H14 -0.495 4.359 12.896 df 1 LIG 0.298335 - 55 H15 -1.849 5.896 14.006 dg 1 LIG 0.159659 - 56 H16 -4.152 6.697 14.415 dh 1 LIG 0.142741 - 57 H17 -5.529 4.462 11.033 di 1 LIG 0.142741 - 58 H18 -3.226 3.661 10.624 dj 1 LIG 0.159659 - 59 H19 -7.566 5.164 11.385 dk 1 LIG 0.149057 - 60 H20 -8.775 7.666 14.381 dl 1 LIG 0.283886 - 61 H21 -6.306 7.463 14.819 dm 1 LIG 0.150913 - 62 H22 -0.155 -0.017 13.634 dn 1 LIG 0.194204 - 63 H23 -2.685 1.226 11.879 do 1 LIG 0.057820 - 64 H24 -1.222 0.213 11.920 dp 1 LIG 0.057820 - 65 H25 -1.548 1.359 13.242 dq 1 LIG 0.057820 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 1 - 57 32 36 2 - 58 33 34 2 - 59 33 59 1 - 60 34 35 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265004/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265004/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265004/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265004/vacuum_gaff.frcmod deleted file mode 100644 index 047b6b7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/vacuum_gaff.frcmod +++ /dev/null @@ -1,515 +0,0 @@ -Force Field parameters of CYTGPIKLVMNZAW-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 14.007 -bu 14.007 -bv 12.011 -bw 12.011 -bx 12.011 -by 15.999 -bz 12.011 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 -dk 1.008 -dl 1.008 -dm 1.008 -dn 1.008 -do 1.008 -dp 1.008 -dq 1.008 - -BOND -aa-ab 284.800 1.432 -aa-cb 375.900 1.097 -aa-ci 375.900 1.097 -aa-cj 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bx 378.600 1.398 -ae-af 378.600 1.398 -ae-ck 395.700 1.086 -af-ah 378.600 1.398 -af-cm 395.700 1.086 -ah-ai 347.100 1.386 -ah-bw 378.600 1.398 -ai-aj 363.500 1.373 -ai-cn 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-ct 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-cw 403.900 1.082 -av-aw 369.100 1.369 -av-da 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-db 395.700 1.086 -bb-bc 378.600 1.398 -bb-dc 395.700 1.086 -bc-bd 378.600 1.398 -bc-dd 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-de 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-df 527.300 1.013 -bk-bl 378.600 1.398 -bk-bp 378.600 1.398 -bl-bm 378.600 1.398 -bl-dg 395.700 1.086 -bm-bn 378.600 1.398 -bm-dh 395.700 1.086 -bn-bo 378.600 1.398 -bn-bq 308.200 1.456 -bo-bp 378.600 1.398 -bo-di 395.700 1.086 -bp-dj 395.700 1.086 -bq-bs 340.200 1.428 -bq-bv 416.100 1.373 -bs-bt 450.700 1.317 -bs-dk 403.900 1.082 -bt-bu 302.400 1.354 -bu-bv 354.500 1.380 -bu-dl 535.100 1.010 -bv-dm 403.900 1.082 -bw-bx 378.600 1.398 -bw-dn 395.700 1.086 -bx-by 357.500 1.370 -by-bz 284.800 1.432 -bz-do 375.900 1.097 -bz-dp 375.900 1.097 -bz-dq 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-cb 62.400 109.780 -ab-aa-ci 62.400 109.780 -ab-aa-cj 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bx 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-ck 48.700 119.880 -ad-bx-bw 68.800 120.020 -ad-bx-by 87.300 119.200 -ae-ad-bx 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-cm 48.700 119.880 -af-ae-ck 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bw 68.800 120.020 -ah-af-cm 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-cn 48.800 116.070 -ah-bw-bx 68.800 120.020 -ah-bw-dn 48.700 119.880 -ai-ah-bw 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-cn 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-ct 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-ct 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-cw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-da 47.800 128.480 -av-aq-cw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-da 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-db 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-de 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-dc 48.700 119.880 -bb-az-db 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-dd 48.700 119.880 -bc-bb-dc 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-dd 48.700 119.880 -bd-bf-de 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-bk 65.700 123.710 -bg-bj-df 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bj-bk-bp 85.600 120.190 -bk-bj-df 48.000 116.000 -bk-bl-bm 68.800 120.020 -bk-bl-dg 48.700 119.880 -bk-bp-bo 68.800 120.020 -bk-bp-dj 48.700 119.880 -bl-bk-bp 68.800 120.020 -bl-bm-bn 68.800 120.020 -bl-bm-dh 48.700 119.880 -bm-bl-dg 48.700 119.880 -bm-bn-bo 68.800 120.020 -bm-bn-bq 67.100 120.790 -bn-bm-dh 48.700 119.880 -bn-bo-bp 68.800 120.020 -bn-bo-di 48.700 119.880 -bn-bq-bs 69.300 111.040 -bn-bq-bv 69.800 113.510 -bo-bn-bq 67.100 120.790 -bo-bp-dj 48.700 119.880 -bp-bo-di 48.700 119.880 -bq-bs-bt 90.300 112.560 -bq-bs-dk 46.300 127.960 -bq-bv-bu 92.700 106.990 -bq-bv-dm 47.800 128.480 -bs-bq-bv 70.300 114.190 -bs-bt-bu 93.800 103.820 -bt-bs-dk 64.300 118.470 -bt-bu-bv 88.100 112.360 -bt-bu-dl 61.400 119.550 -bu-bv-dm 61.500 120.530 -bv-bu-dl 47.100 125.500 -bw-bx-by 87.300 119.200 -bx-bw-dn 48.700 119.880 -bx-by-bz 66.100 117.960 -by-bz-do 62.400 109.780 -by-bz-dp 62.400 109.780 -by-bz-dq 62.400 109.780 -cb-aa-ci 38.800 108.460 -cb-aa-cj 38.800 108.460 -ci-aa-cj 38.800 108.460 -do-bz-dp 38.800 108.460 -do-bz-dq 38.800 108.460 -dp-bz-dq 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bx 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cb 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bw-bx-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 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1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-cw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bp 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-df 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bp-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bq-bv 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bq-bv-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bs 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bq-bv 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bj-df 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bk-bl-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bn-bo-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bs-bt-bu 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-bv-bu-dl 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bq-bv-dm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-bv 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bt-bu-dl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bs-bq-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-bt-bs-dk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-bq-bs-dk 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-ah-ai-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-bx-by-bz 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ad-ae-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-do 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-by-bz-dq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-bx-bw-dn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ae-af-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-aq-av-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-az-bb-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bb-bc-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dg-bl-bm-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bo-bp-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dl-bu-bv-dm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bx 1.100000 180.000 2.0 -ad-af-ae-ck 1.100000 180.000 2.0 -ae-ah-af-cm 1.100000 180.000 2.0 -af-ai-ah-bw 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-cw 1.100000 180.000 2.0 -aq-aw-av-da 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-db 1.100000 180.000 2.0 -az-bc-bb-dc 1.100000 180.000 2.0 -bb-bd-bc-dd 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-de 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -bj-bl-bk-bp 1.100000 180.000 2.0 -bk-bm-bl-dg 1.100000 180.000 2.0 -bl-bn-bm-dh 1.100000 180.000 2.0 -bm-bo-bn-bq 1.100000 180.000 2.0 -bn-bp-bo-di 1.100000 180.000 2.0 -bk-bo-bp-dj 1.100000 180.000 2.0 -bn-bs-bq-bv 1.100000 180.000 2.0 -bq-bt-bs-dk 1.100000 180.000 2.0 -bt-bv-bu-dl 1.100000 180.000 2.0 -bq-bu-bv-dm 1.100000 180.000 2.0 -ah-bx-bw-dn 1.100000 180.000 2.0 -ad-bw-bx-by 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.89931 0.09410 -bu 1.79919 0.20420 -bv 1.86059 0.09880 -bw 1.86059 0.09880 -bx 1.86059 0.09880 -by 1.77130 0.07260 -bz 1.90689 0.10780 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.42350 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 0.62100 0.01000 -dg 1.47351 0.01610 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 -dk 1.42350 0.01610 -dl 0.62100 0.01000 -dm 1.42350 0.01610 -dn 1.47351 0.01610 -do 1.35930 0.02080 -dp 1.35930 0.02080 -dq 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265004/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265004/vacuum_stxat.mol2 deleted file mode 100644 index 1a75c0a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/vacuum_stxat.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -LIG -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.065056 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.352299 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.191743 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.222100 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.223440 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.272108 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.565906 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.446674 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.556312 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.209273 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.118403 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.063462 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.163432 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.031494 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.514132 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.172771 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.113501 - 18 C13 3.557 2.628 11.167 ca 1 LIG -0.181837 - 19 C14 3.129 3.450 10.128 ca 1 LIG -0.133973 - 20 C15 1.788 3.808 10.032 ca 1 LIG -0.175126 - 21 C16 0.866 3.371 10.989 ca 1 LIG 0.013428 - 22 C17 1.314 2.558 12.042 ca 1 LIG -0.248935 - 23 C18 -0.578 3.765 10.896 c 1 LIG 0.700839 - 24 O2 -1.278 3.659 9.893 o 1 LIG -0.607606 - 25 N5 -1.034 4.255 12.049 ns 1 LIG -0.497961 - 26 C19 -2.394 4.729 12.290 ca 1 LIG 0.207570 - 27 C20 -2.654 5.582 13.355 ca 1 LIG -0.210007 - 28 C21 -3.949 6.032 13.585 ca 1 LIG -0.193185 - 29 C22 -4.984 5.629 12.749 ca 1 LIG 0.103222 - 30 C23 -4.723 4.776 11.683 ca 1 LIG -0.193185 - 31 C24 -3.429 4.325 11.454 ca 1 LIG -0.210007 - 32 C25 -6.381 6.115 12.997 cc 1 LIG 0.040228 - 33 C26 -7.527 5.808 12.257 cc 1 LIG -0.014593 - 34 N6 -8.598 6.399 12.739 nd 1 LIG -0.421578 - 35 N7 -8.159 7.098 13.799 na 1 LIG 0.007602 - 36 C27 -6.811 6.961 14.003 cd 1 LIG -0.182526 - 37 C28 -0.566 -0.826 14.211 ca 1 LIG -0.299154 - 38 C29 -1.939 -1.076 14.058 ca 1 LIG 0.202177 - 39 O3 -2.699 -0.305 13.202 os 1 LIG -0.347122 - 40 C30 -2.002 0.675 12.525 c3 1 LIG 0.061328 - 41 H1 -3.753 -4.071 13.551 h1 1 LIG 0.055468 - 42 H2 -4.018 -2.567 12.650 h1 1 LIG 0.055468 - 43 H3 -5.331 -3.281 13.589 h1 1 LIG 0.055468 - 44 H4 -2.210 -3.653 16.261 ha 1 LIG 0.155761 - 45 H5 0.191 -3.210 16.503 ha 1 LIG 0.144878 - 46 H6 2.025 -1.886 16.047 hn 1 LIG 0.365155 - 47 H7 5.170 2.003 13.372 h4 1 LIG 0.120248 - 48 H8 6.766 0.974 15.290 h4 1 LIG 0.149937 - 49 H9 6.209 -0.833 17.330 h4 1 LIG 0.150229 - 50 H10 4.593 2.331 11.200 ha 1 LIG 0.162766 - 51 H11 3.834 3.794 9.384 ha 1 LIG 0.153417 - 52 H12 1.456 4.435 9.217 ha 1 LIG 0.170147 - 53 H13 0.605 2.213 12.781 ha 1 LIG 0.136748 - 54 H14 -0.495 4.359 12.896 hn 1 LIG 0.298335 - 55 H15 -1.849 5.896 14.006 ha 1 LIG 0.159659 - 56 H16 -4.152 6.697 14.415 ha 1 LIG 0.142741 - 57 H17 -5.529 4.462 11.033 ha 1 LIG 0.142741 - 58 H18 -3.226 3.661 10.624 ha 1 LIG 0.159659 - 59 H19 -7.566 5.164 11.385 h4 1 LIG 0.149057 - 60 H20 -8.775 7.666 14.381 hn 1 LIG 0.283886 - 61 H21 -6.306 7.463 14.819 h4 1 LIG 0.150913 - 62 H22 -0.155 -0.017 13.634 ha 1 LIG 0.194204 - 63 H23 -2.685 1.226 11.879 h1 1 LIG 0.057820 - 64 H24 -1.222 0.213 11.920 h1 1 LIG 0.057820 - 65 H25 -1.548 1.359 13.242 h1 1 LIG 0.057820 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 1 - 57 32 36 2 - 58 33 34 2 - 59 33 59 1 - 60 34 35 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265004/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265004/vacuum_sybyl.mol2 deleted file mode 100644 index 91b1165..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265004/vacuum_sybyl.mol2 +++ /dev/null @@ -1,144 +0,0 @@ -@MOLECULE -LIG -65 70 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.065056 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.352299 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.191743 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.222100 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.223440 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.272108 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.565906 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.446674 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.556312 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.209273 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.118403 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.063462 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.163432 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.031494 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.514132 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.172771 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.113501 - 18 C13 3.557 2.628 11.167 C.az 1 LIG -0.181837 - 19 C14 3.129 3.450 10.128 C.bb 1 LIG -0.133973 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG -0.175126 - 21 C16 0.866 3.371 10.989 C.bd 1 LIG 0.013428 - 22 C17 1.314 2.558 12.042 C.bf 1 LIG -0.248935 - 23 C18 -0.578 3.765 10.896 C.bg 1 LIG 0.700839 - 24 O2 -1.278 3.659 9.893 O.bh 1 LIG -0.607606 - 25 N5 -1.034 4.255 12.049 N.bj 1 LIG -0.497961 - 26 C19 -2.394 4.729 12.290 C.bk 1 LIG 0.207570 - 27 C20 -2.654 5.582 13.355 C.bl 1 LIG -0.210007 - 28 C21 -3.949 6.032 13.585 C.bm 1 LIG -0.193185 - 29 C22 -4.984 5.629 12.749 C.bn 1 LIG 0.103222 - 30 C23 -4.723 4.776 11.683 C.bo 1 LIG -0.193185 - 31 C24 -3.429 4.325 11.454 C.bp 1 LIG -0.210007 - 32 C25 -6.381 6.115 12.997 C.bq 1 LIG 0.040228 - 33 C26 -7.527 5.808 12.257 C.bs 1 LIG -0.014593 - 34 N6 -8.598 6.399 12.739 N.bt 1 LIG -0.421578 - 35 N7 -8.159 7.098 13.799 N.bu 1 LIG 0.007602 - 36 C27 -6.811 6.961 14.003 C.bv 1 LIG -0.182526 - 37 C28 -0.566 -0.826 14.211 C.bw 1 LIG -0.299154 - 38 C29 -1.939 -1.076 14.058 C.bx 1 LIG 0.202177 - 39 O3 -2.699 -0.305 13.202 O.by 1 LIG -0.347122 - 40 C30 -2.002 0.675 12.525 C.bz 1 LIG 0.061328 - 41 H1 -3.753 -4.071 13.551 H.cb 1 LIG 0.055468 - 42 H2 -4.018 -2.567 12.650 H.ci 1 LIG 0.055468 - 43 H3 -5.331 -3.281 13.589 H.cj 1 LIG 0.055468 - 44 H4 -2.210 -3.653 16.261 H.ck 1 LIG 0.155761 - 45 H5 0.191 -3.210 16.503 H.cm 1 LIG 0.144878 - 46 H6 2.025 -1.886 16.047 H.cn 1 LIG 0.365155 - 47 H7 5.170 2.003 13.372 H.ct 1 LIG 0.120248 - 48 H8 6.766 0.974 15.290 H.cw 1 LIG 0.149937 - 49 H9 6.209 -0.833 17.330 H.da 1 LIG 0.150229 - 50 H10 4.593 2.331 11.200 H.db 1 LIG 0.162766 - 51 H11 3.834 3.794 9.384 H.dc 1 LIG 0.153417 - 52 H12 1.456 4.435 9.217 H.dd 1 LIG 0.170147 - 53 H13 0.605 2.213 12.781 H.de 1 LIG 0.136748 - 54 H14 -0.495 4.359 12.896 H.df 1 LIG 0.298335 - 55 H15 -1.849 5.896 14.006 H.dg 1 LIG 0.159659 - 56 H16 -4.152 6.697 14.415 H.dh 1 LIG 0.142741 - 57 H17 -5.529 4.462 11.033 H.di 1 LIG 0.142741 - 58 H18 -3.226 3.661 10.624 H.dj 1 LIG 0.159659 - 59 H19 -7.566 5.164 11.385 H.dk 1 LIG 0.149057 - 60 H20 -8.775 7.666 14.381 H.dl 1 LIG 0.283886 - 61 H21 -6.306 7.463 14.819 H.dm 1 LIG 0.150913 - 62 H22 -0.155 -0.017 13.634 H.dn 1 LIG 0.194204 - 63 H23 -2.685 1.226 11.879 H.do 1 LIG 0.057820 - 64 H24 -1.222 0.213 11.920 H.dp 1 LIG 0.057820 - 65 H25 -1.548 1.359 13.242 H.dq 1 LIG 0.057820 -@BOND - 1 1 2 1 - 2 1 41 1 - 3 1 42 1 - 4 1 43 1 - 5 2 3 1 - 6 3 4 2 - 7 3 38 1 - 8 4 5 1 - 9 4 44 1 - 10 5 6 2 - 11 5 45 1 - 12 6 7 1 - 13 6 37 1 - 14 7 8 1 - 15 7 46 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 47 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 48 1 - 27 14 15 1 - 28 14 49 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 50 1 - 34 19 20 2 - 35 19 51 1 - 36 20 21 1 - 37 20 52 1 - 38 21 22 2 - 39 21 23 1 - 40 22 53 1 - 41 23 24 2 - 42 23 25 1 - 43 25 26 1 - 44 25 54 1 - 45 26 27 2 - 46 26 31 1 - 47 27 28 1 - 48 27 55 1 - 49 28 29 2 - 50 28 56 1 - 51 29 30 1 - 52 29 32 1 - 53 30 31 2 - 54 30 57 1 - 55 31 58 1 - 56 32 33 1 - 57 32 36 2 - 58 33 34 2 - 59 33 59 1 - 60 34 35 1 - 61 35 36 1 - 62 35 60 1 - 63 36 61 1 - 64 37 38 2 - 65 37 62 1 - 66 38 39 1 - 67 39 40 1 - 68 40 63 1 - 69 40 64 1 - 70 40 65 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265005/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265005/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265005/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265005/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265005/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265005/L2.frcmod deleted file mode 100644 index 11cf4f5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/L2.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of QJHCMTUHZIJSPR-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 378.600 1.398 -bc-cb 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-ci 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-cj 527.300 1.013 -bj-ck 527.300 1.013 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-ci 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-cb 48.700 119.880 -bc-bb-bz 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-cb 48.700 119.880 -bd-bf-ci 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-cj 48.700 117.550 -bg-bj-ck 48.700 117.550 -bh-bg-bj 113.800 123.050 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cj-bj-ck 39.000 117.950 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-cb 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-ci 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.88517 0.08510 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265005/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265005/L2.mol2 deleted file mode 100644 index 5142782..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/L2.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -L2 -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.568 aa 1 L2 0.063653 - 2 O1 -3.873 -2.361 14.715 ab 1 L2 -0.354509 - 3 C2 -2.525 -2.110 14.817 ad 1 L2 0.192124 - 4 C3 -1.751 -2.868 15.683 ae 1 L2 -0.221170 - 5 C4 -0.391 -2.610 15.819 af 1 L2 -0.223891 - 6 C5 0.217 -1.586 15.091 ah 1 L2 0.269685 - 7 N1 1.605 -1.361 15.329 ai 1 L2 -0.565662 - 8 C6 2.532 -0.449 14.768 aj 1 L2 0.446018 - 9 N2 2.175 0.381 13.736 ak 1 L2 -0.550548 - 10 C7 3.115 1.235 13.222 an 1 L2 0.210171 - 11 C8 4.416 1.278 13.703 ao 1 L2 -0.117366 - 12 N3 4.745 0.485 14.760 ap 1 L2 0.062917 - 13 C9 5.898 0.380 15.486 aq 1 L2 -0.164191 - 14 C10 5.593 -0.534 16.524 av 1 L2 0.030550 - 15 N4 4.380 -1.050 16.370 aw 1 L2 -0.515434 - 16 C11 3.838 -0.399 15.326 ax 1 L2 0.173663 - 17 C12 2.655 2.151 12.123 ay 1 L2 0.114615 - 18 C13 3.565 2.633 11.166 az 1 L2 -0.189471 - 19 C14 3.128 3.453 10.126 bb 1 L2 -0.136120 - 20 C15 1.785 3.816 10.026 bc 1 L2 -0.190121 - 21 C16 0.866 3.367 10.991 bd 1 L2 0.013549 - 22 C17 1.308 2.539 12.035 bf 1 L2 -0.227015 - 23 C18 -0.613 3.762 10.914 bg 1 L2 0.750011 - 24 O2 -1.412 3.370 11.750 bh 1 L2 -0.626240 - 25 N5 -0.962 4.544 9.896 bj 1 L2 -0.923429 - 26 C19 -0.552 -0.815 14.193 bk 1 L2 -0.297868 - 27 C20 -1.943 -1.089 14.063 bl 1 L2 0.199937 - 28 O3 -2.749 -0.351 13.210 bm 1 L2 -0.350626 - 29 C21 -2.212 0.532 12.252 bn 1 L2 0.065450 - 30 H1 -5.337 -3.247 13.583 bo 1 L2 0.056701 - 31 H2 -3.792 -4.092 13.562 bp 1 L2 0.056701 - 32 H3 -4.005 -2.585 12.642 bq 1 L2 0.056701 - 33 H4 -2.204 -3.658 16.265 bs 1 L2 0.174067 - 34 H5 0.194 -3.202 16.506 bt 1 L2 0.193053 - 35 H6 1.993 -1.943 16.058 bu 1 L2 0.360993 - 36 H7 5.177 1.955 13.341 bv 1 L2 0.120165 - 37 H8 6.782 0.962 15.277 bw 1 L2 0.147898 - 38 H9 6.234 -0.810 17.347 bx 1 L2 0.147970 - 39 H10 4.605 2.350 11.218 by 1 L2 0.141844 - 40 H11 3.836 3.803 9.387 bz 1 L2 0.144494 - 41 H12 1.466 4.441 9.209 cb 1 L2 0.136991 - 42 H13 0.609 2.201 12.785 ci 1 L2 0.200410 - 43 H14 -1.928 4.827 9.798 cj 1 L2 0.405431 - 44 H15 -0.285 4.864 9.230 ck 1 L2 0.405431 - 45 H16 -0.111 -0.025 13.627 cm 1 L2 0.148148 - 46 H17 -3.029 0.989 11.688 cn 1 L2 0.054774 - 47 H18 -1.563 0.023 11.542 ct 1 L2 0.054774 - 48 H19 -1.667 1.318 12.760 cw 1 L2 0.054774 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 41 1 - 38 21 22 2 - 39 21 23 1 - 40 22 42 1 - 41 23 24 2 - 42 23 25 1 - 43 25 43 1 - 44 25 44 1 - 45 26 27 2 - 46 26 45 1 - 47 27 28 1 - 48 28 29 1 - 49 29 46 1 - 50 29 47 1 - 51 29 48 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265005/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265005/leaprc_header deleted file mode 100644 index 107c911..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/leaprc_header +++ /dev/null @@ -1,51 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265005/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265005/ligand.ac deleted file mode 100644 index 47ccd4a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/ligand.ac +++ /dev/null @@ -1,101 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C21 N5 O3 -ATOM 1 C1 MOL 1 -4.257 -3.105 13.568 0.000000 c3 -ATOM 2 O1 MOL 1 -3.873 -2.361 14.715 0.000000 os -ATOM 3 C2 MOL 1 -2.525 -2.110 14.817 0.000000 ca -ATOM 4 C3 MOL 1 -1.751 -2.868 15.683 0.000000 ca -ATOM 5 C4 MOL 1 -0.391 -2.610 15.819 0.000000 ca -ATOM 6 C5 MOL 1 0.217 -1.586 15.091 0.000000 ca -ATOM 7 N1 MOL 1 1.605 -1.361 15.329 0.000000 nu -ATOM 8 C6 MOL 1 2.532 -0.449 14.768 0.000000 cc -ATOM 9 N2 MOL 1 2.175 0.381 13.736 0.000000 nd -ATOM 10 C7 MOL 1 3.115 1.235 13.222 0.000000 cd -ATOM 11 C8 MOL 1 4.416 1.278 13.703 0.000000 cc -ATOM 12 N3 MOL 1 4.745 0.485 14.760 0.000000 na -ATOM 13 C9 MOL 1 5.898 0.380 15.486 0.000000 cc -ATOM 14 C10 MOL 1 5.593 -0.534 16.524 0.000000 cd -ATOM 15 N4 MOL 1 4.380 -1.050 16.370 0.000000 nd -ATOM 16 C11 MOL 1 3.838 -0.399 15.326 0.000000 cc -ATOM 17 C12 MOL 1 2.655 2.151 12.123 0.000000 ca -ATOM 18 C13 MOL 1 3.565 2.633 11.166 0.000000 ca -ATOM 19 C14 MOL 1 3.128 3.453 10.126 0.000000 ca -ATOM 20 C15 MOL 1 1.785 3.816 10.026 0.000000 ca -ATOM 21 C16 MOL 1 0.866 3.367 10.991 0.000000 ca -ATOM 22 C17 MOL 1 1.308 2.539 12.035 0.000000 ca -ATOM 23 C18 MOL 1 -0.613 3.762 10.914 0.000000 c -ATOM 24 O2 MOL 1 -1.412 3.370 11.750 0.000000 o -ATOM 25 N5 MOL 1 -0.962 4.544 9.896 0.000000 nt -ATOM 26 C19 MOL 1 -0.552 -0.815 14.193 0.000000 ca -ATOM 27 C20 MOL 1 -1.943 -1.089 14.063 0.000000 ca -ATOM 28 O3 MOL 1 -2.749 -0.351 13.210 0.000000 os -ATOM 29 C21 MOL 1 -2.212 0.532 12.252 0.000000 c3 -ATOM 30 H1 MOL 1 -5.337 -3.247 13.583 0.000000 h1 -ATOM 31 H2 MOL 1 -3.792 -4.092 13.562 0.000000 h1 -ATOM 32 H3 MOL 1 -4.005 -2.585 12.642 0.000000 h1 -ATOM 33 H4 MOL 1 -2.204 -3.658 16.265 0.000000 ha -ATOM 34 H5 MOL 1 0.194 -3.202 16.506 0.000000 ha -ATOM 35 H6 MOL 1 1.993 -1.943 16.058 0.000000 hn -ATOM 36 H7 MOL 1 5.177 1.955 13.341 0.000000 h4 -ATOM 37 H8 MOL 1 6.782 0.962 15.277 0.000000 h4 -ATOM 38 H9 MOL 1 6.234 -0.810 17.347 0.000000 h4 -ATOM 39 H10 MOL 1 4.605 2.350 11.218 0.000000 ha -ATOM 40 H11 MOL 1 3.836 3.803 9.387 0.000000 ha -ATOM 41 H12 MOL 1 1.466 4.441 9.209 0.000000 ha -ATOM 42 H13 MOL 1 0.609 2.201 12.785 0.000000 ha -ATOM 43 H14 MOL 1 -1.928 4.827 9.798 0.000000 hn -ATOM 44 H15 MOL 1 -0.285 4.864 9.230 0.000000 hn -ATOM 45 H16 MOL 1 -0.111 -0.025 13.627 0.000000 ha -ATOM 46 H17 MOL 1 -3.029 0.989 11.688 0.000000 h1 -ATOM 47 H18 MOL 1 -1.563 0.023 11.542 0.000000 h1 -ATOM 48 H19 MOL 1 -1.667 1.318 12.760 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 33 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 34 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 26 8 C5 C19 -BOND 14 7 8 1 N1 C6 -BOND 15 7 35 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 36 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 37 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 38 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 39 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 40 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 41 1 C15 H12 -BOND 38 21 22 7 C16 C17 -BOND 39 21 23 1 C16 C18 -BOND 40 22 42 1 C17 H13 -BOND 41 23 24 2 C18 O2 -BOND 42 23 25 1 C18 N5 -BOND 43 25 43 1 N5 H14 -BOND 44 25 44 1 N5 H15 -BOND 45 26 27 7 C19 C20 -BOND 46 26 45 1 C19 H16 -BOND 47 27 28 1 C20 O3 -BOND 48 28 29 1 O3 C21 -BOND 49 29 46 1 C21 H17 -BOND 50 29 47 1 C21 H18 -BOND 51 29 48 1 C21 H19 diff --git a/atm/syk/input/forcefield/CHEMBL3265005/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265005/ligand.stxff deleted file mode 100644 index 6d0e1d8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/ligand.stxff +++ /dev/null @@ -1,143 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265005/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265005/vacuum.frcmod deleted file mode 100644 index 11cf4f5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/vacuum.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of QJHCMTUHZIJSPR-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 378.600 1.398 -bc-cb 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-ci 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-cj 527.300 1.013 -bj-ck 527.300 1.013 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-ci 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-cb 48.700 119.880 -bc-bb-bz 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-cb 48.700 119.880 -bd-bf-ci 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-cj 48.700 117.550 -bg-bj-ck 48.700 117.550 -bh-bg-bj 113.800 123.050 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cj-bj-ck 39.000 117.950 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-cb 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-ci 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.88517 0.08510 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265005/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265005/vacuum.mol2 deleted file mode 100644 index c70ae4b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/vacuum.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.568 aa 1 LIG 0.063653 - 2 O1 -3.873 -2.361 14.715 ab 1 LIG -0.354509 - 3 C2 -2.525 -2.110 14.817 ad 1 LIG 0.192124 - 4 C3 -1.751 -2.868 15.683 ae 1 LIG -0.221170 - 5 C4 -0.391 -2.610 15.819 af 1 LIG -0.223891 - 6 C5 0.217 -1.586 15.091 ah 1 LIG 0.269685 - 7 N1 1.605 -1.361 15.329 ai 1 LIG -0.565662 - 8 C6 2.532 -0.449 14.768 aj 1 LIG 0.446018 - 9 N2 2.175 0.381 13.736 ak 1 LIG -0.550548 - 10 C7 3.115 1.235 13.222 an 1 LIG 0.210171 - 11 C8 4.416 1.278 13.703 ao 1 LIG -0.117366 - 12 N3 4.745 0.485 14.760 ap 1 LIG 0.062917 - 13 C9 5.898 0.380 15.486 aq 1 LIG -0.164191 - 14 C10 5.593 -0.534 16.524 av 1 LIG 0.030550 - 15 N4 4.380 -1.050 16.370 aw 1 LIG -0.515434 - 16 C11 3.838 -0.399 15.326 ax 1 LIG 0.173663 - 17 C12 2.655 2.151 12.123 ay 1 LIG 0.114615 - 18 C13 3.565 2.633 11.166 az 1 LIG -0.189471 - 19 C14 3.128 3.453 10.126 bb 1 LIG -0.136120 - 20 C15 1.785 3.816 10.026 bc 1 LIG -0.190121 - 21 C16 0.866 3.367 10.991 bd 1 LIG 0.013549 - 22 C17 1.308 2.539 12.035 bf 1 LIG -0.227015 - 23 C18 -0.613 3.762 10.914 bg 1 LIG 0.750011 - 24 O2 -1.412 3.370 11.750 bh 1 LIG -0.626240 - 25 N5 -0.962 4.544 9.896 bj 1 LIG -0.923429 - 26 C19 -0.552 -0.815 14.193 bk 1 LIG -0.297868 - 27 C20 -1.943 -1.089 14.063 bl 1 LIG 0.199937 - 28 O3 -2.749 -0.351 13.210 bm 1 LIG -0.350626 - 29 C21 -2.212 0.532 12.252 bn 1 LIG 0.065450 - 30 H1 -5.337 -3.247 13.583 bo 1 LIG 0.056701 - 31 H2 -3.792 -4.092 13.562 bp 1 LIG 0.056701 - 32 H3 -4.005 -2.585 12.642 bq 1 LIG 0.056701 - 33 H4 -2.204 -3.658 16.265 bs 1 LIG 0.174067 - 34 H5 0.194 -3.202 16.506 bt 1 LIG 0.193053 - 35 H6 1.993 -1.943 16.058 bu 1 LIG 0.360993 - 36 H7 5.177 1.955 13.341 bv 1 LIG 0.120165 - 37 H8 6.782 0.962 15.277 bw 1 LIG 0.147898 - 38 H9 6.234 -0.810 17.347 bx 1 LIG 0.147970 - 39 H10 4.605 2.350 11.218 by 1 LIG 0.141844 - 40 H11 3.836 3.803 9.387 bz 1 LIG 0.144494 - 41 H12 1.466 4.441 9.209 cb 1 LIG 0.136991 - 42 H13 0.609 2.201 12.785 ci 1 LIG 0.200410 - 43 H14 -1.928 4.827 9.798 cj 1 LIG 0.405431 - 44 H15 -0.285 4.864 9.230 ck 1 LIG 0.405431 - 45 H16 -0.111 -0.025 13.627 cm 1 LIG 0.148148 - 46 H17 -3.029 0.989 11.688 cn 1 LIG 0.054774 - 47 H18 -1.563 0.023 11.542 ct 1 LIG 0.054774 - 48 H19 -1.667 1.318 12.760 cw 1 LIG 0.054774 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 41 1 - 38 21 22 2 - 39 21 23 1 - 40 22 42 1 - 41 23 24 2 - 42 23 25 1 - 43 25 43 1 - 44 25 44 1 - 45 26 27 2 - 46 26 45 1 - 47 27 28 1 - 48 28 29 1 - 49 29 46 1 - 50 29 47 1 - 51 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265005/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265005/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265005/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265005/vacuum_gaff.frcmod deleted file mode 100644 index 11cf4f5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/vacuum_gaff.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of QJHCMTUHZIJSPR-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 378.600 1.398 -bc-cb 395.700 1.086 -bd-bf 378.600 1.398 -bd-bg 272.700 1.491 -bf-ci 395.700 1.086 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-cj 527.300 1.013 -bj-ck 527.300 1.013 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-ci 48.700 119.880 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-cb 48.700 119.880 -bc-bb-bz 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-bg 66.400 120.330 -bd-bc-cb 48.700 119.880 -bd-bf-ci 48.700 119.880 -bd-bg-bh 86.200 122.600 -bd-bg-bj 85.400 115.250 -bf-bd-bg 66.400 120.330 -bg-bj-cj 48.700 117.550 -bg-bj-ck 48.700 117.550 -bh-bg-bj 113.800 123.050 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cj-bj-ck 39.000 117.950 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-bj 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bf-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-cb 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -ay-bd-bf-ci 1.100000 180.000 2.0 -bd-bh-bg-bj 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.88517 0.08510 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265005/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265005/vacuum_stxat.mol2 deleted file mode 100644 index 64b7e16..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/vacuum_stxat.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.568 c3 1 LIG 0.063653 - 2 O1 -3.873 -2.361 14.715 os 1 LIG -0.354509 - 3 C2 -2.525 -2.110 14.817 ca 1 LIG 0.192124 - 4 C3 -1.751 -2.868 15.683 ca 1 LIG -0.221170 - 5 C4 -0.391 -2.610 15.819 ca 1 LIG -0.223891 - 6 C5 0.217 -1.586 15.091 ca 1 LIG 0.269685 - 7 N1 1.605 -1.361 15.329 nu 1 LIG -0.565662 - 8 C6 2.532 -0.449 14.768 cc 1 LIG 0.446018 - 9 N2 2.175 0.381 13.736 nd 1 LIG -0.550548 - 10 C7 3.115 1.235 13.222 cd 1 LIG 0.210171 - 11 C8 4.416 1.278 13.703 cc 1 LIG -0.117366 - 12 N3 4.745 0.485 14.760 na 1 LIG 0.062917 - 13 C9 5.898 0.380 15.486 cc 1 LIG -0.164191 - 14 C10 5.593 -0.534 16.524 cd 1 LIG 0.030550 - 15 N4 4.380 -1.050 16.370 nd 1 LIG -0.515434 - 16 C11 3.838 -0.399 15.326 cc 1 LIG 0.173663 - 17 C12 2.655 2.151 12.123 ca 1 LIG 0.114615 - 18 C13 3.565 2.633 11.166 ca 1 LIG -0.189471 - 19 C14 3.128 3.453 10.126 ca 1 LIG -0.136120 - 20 C15 1.785 3.816 10.026 ca 1 LIG -0.190121 - 21 C16 0.866 3.367 10.991 ca 1 LIG 0.013549 - 22 C17 1.308 2.539 12.035 ca 1 LIG -0.227015 - 23 C18 -0.613 3.762 10.914 c 1 LIG 0.750011 - 24 O2 -1.412 3.370 11.750 o 1 LIG -0.626240 - 25 N5 -0.962 4.544 9.896 nt 1 LIG -0.923429 - 26 C19 -0.552 -0.815 14.193 ca 1 LIG -0.297868 - 27 C20 -1.943 -1.089 14.063 ca 1 LIG 0.199937 - 28 O3 -2.749 -0.351 13.210 os 1 LIG -0.350626 - 29 C21 -2.212 0.532 12.252 c3 1 LIG 0.065450 - 30 H1 -5.337 -3.247 13.583 h1 1 LIG 0.056701 - 31 H2 -3.792 -4.092 13.562 h1 1 LIG 0.056701 - 32 H3 -4.005 -2.585 12.642 h1 1 LIG 0.056701 - 33 H4 -2.204 -3.658 16.265 ha 1 LIG 0.174067 - 34 H5 0.194 -3.202 16.506 ha 1 LIG 0.193053 - 35 H6 1.993 -1.943 16.058 hn 1 LIG 0.360993 - 36 H7 5.177 1.955 13.341 h4 1 LIG 0.120165 - 37 H8 6.782 0.962 15.277 h4 1 LIG 0.147898 - 38 H9 6.234 -0.810 17.347 h4 1 LIG 0.147970 - 39 H10 4.605 2.350 11.218 ha 1 LIG 0.141844 - 40 H11 3.836 3.803 9.387 ha 1 LIG 0.144494 - 41 H12 1.466 4.441 9.209 ha 1 LIG 0.136991 - 42 H13 0.609 2.201 12.785 ha 1 LIG 0.200410 - 43 H14 -1.928 4.827 9.798 hn 1 LIG 0.405431 - 44 H15 -0.285 4.864 9.230 hn 1 LIG 0.405431 - 45 H16 -0.111 -0.025 13.627 ha 1 LIG 0.148148 - 46 H17 -3.029 0.989 11.688 h1 1 LIG 0.054774 - 47 H18 -1.563 0.023 11.542 h1 1 LIG 0.054774 - 48 H19 -1.667 1.318 12.760 h1 1 LIG 0.054774 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 41 1 - 38 21 22 2 - 39 21 23 1 - 40 22 42 1 - 41 23 24 2 - 42 23 25 1 - 43 25 43 1 - 44 25 44 1 - 45 26 27 2 - 46 26 45 1 - 47 27 28 1 - 48 28 29 1 - 49 29 46 1 - 50 29 47 1 - 51 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265005/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265005/vacuum_sybyl.mol2 deleted file mode 100644 index 84d5e88..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265005/vacuum_sybyl.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.568 C.aa 1 LIG 0.063653 - 2 O1 -3.873 -2.361 14.715 O.ab 1 LIG -0.354509 - 3 C2 -2.525 -2.110 14.817 C.ad 1 LIG 0.192124 - 4 C3 -1.751 -2.868 15.683 C.ae 1 LIG -0.221170 - 5 C4 -0.391 -2.610 15.819 C.af 1 LIG -0.223891 - 6 C5 0.217 -1.586 15.091 C.ah 1 LIG 0.269685 - 7 N1 1.605 -1.361 15.329 N.ai 1 LIG -0.565662 - 8 C6 2.532 -0.449 14.768 C.aj 1 LIG 0.446018 - 9 N2 2.175 0.381 13.736 N.ak 1 LIG -0.550548 - 10 C7 3.115 1.235 13.222 C.an 1 LIG 0.210171 - 11 C8 4.416 1.278 13.703 C.ao 1 LIG -0.117366 - 12 N3 4.745 0.485 14.760 N.ap 1 LIG 0.062917 - 13 C9 5.898 0.380 15.486 C.aq 1 LIG -0.164191 - 14 C10 5.593 -0.534 16.524 C.av 1 LIG 0.030550 - 15 N4 4.380 -1.050 16.370 N.aw 1 LIG -0.515434 - 16 C11 3.838 -0.399 15.326 C.ax 1 LIG 0.173663 - 17 C12 2.655 2.151 12.123 C.ay 1 LIG 0.114615 - 18 C13 3.565 2.633 11.166 C.az 1 LIG -0.189471 - 19 C14 3.128 3.453 10.126 C.bb 1 LIG -0.136120 - 20 C15 1.785 3.816 10.026 C.bc 1 LIG -0.190121 - 21 C16 0.866 3.367 10.991 C.bd 1 LIG 0.013549 - 22 C17 1.308 2.539 12.035 C.bf 1 LIG -0.227015 - 23 C18 -0.613 3.762 10.914 C.bg 1 LIG 0.750011 - 24 O2 -1.412 3.370 11.750 O.bh 1 LIG -0.626240 - 25 N5 -0.962 4.544 9.896 N.bj 1 LIG -0.923429 - 26 C19 -0.552 -0.815 14.193 C.bk 1 LIG -0.297868 - 27 C20 -1.943 -1.089 14.063 C.bl 1 LIG 0.199937 - 28 O3 -2.749 -0.351 13.210 O.bm 1 LIG -0.350626 - 29 C21 -2.212 0.532 12.252 C.bn 1 LIG 0.065450 - 30 H1 -5.337 -3.247 13.583 H.bo 1 LIG 0.056701 - 31 H2 -3.792 -4.092 13.562 H.bp 1 LIG 0.056701 - 32 H3 -4.005 -2.585 12.642 H.bq 1 LIG 0.056701 - 33 H4 -2.204 -3.658 16.265 H.bs 1 LIG 0.174067 - 34 H5 0.194 -3.202 16.506 H.bt 1 LIG 0.193053 - 35 H6 1.993 -1.943 16.058 H.bu 1 LIG 0.360993 - 36 H7 5.177 1.955 13.341 H.bv 1 LIG 0.120165 - 37 H8 6.782 0.962 15.277 H.bw 1 LIG 0.147898 - 38 H9 6.234 -0.810 17.347 H.bx 1 LIG 0.147970 - 39 H10 4.605 2.350 11.218 H.by 1 LIG 0.141844 - 40 H11 3.836 3.803 9.387 H.bz 1 LIG 0.144494 - 41 H12 1.466 4.441 9.209 H.cb 1 LIG 0.136991 - 42 H13 0.609 2.201 12.785 H.ci 1 LIG 0.200410 - 43 H14 -1.928 4.827 9.798 H.cj 1 LIG 0.405431 - 44 H15 -0.285 4.864 9.230 H.ck 1 LIG 0.405431 - 45 H16 -0.111 -0.025 13.627 H.cm 1 LIG 0.148148 - 46 H17 -3.029 0.989 11.688 H.cn 1 LIG 0.054774 - 47 H18 -1.563 0.023 11.542 H.ct 1 LIG 0.054774 - 48 H19 -1.667 1.318 12.760 H.cw 1 LIG 0.054774 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 41 1 - 38 21 22 2 - 39 21 23 1 - 40 22 42 1 - 41 23 24 2 - 42 23 25 1 - 43 25 43 1 - 44 25 44 1 - 45 26 27 2 - 46 26 45 1 - 47 27 28 1 - 48 28 29 1 - 49 29 46 1 - 50 29 47 1 - 51 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265006/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265006/L1.frcmod deleted file mode 100644 index 4438520..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/L1.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of LINWWBDERPBFPJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 15.999 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 12.011 -bk 12.011 -bl 15.999 -bm 12.011 -bn 12.011 -bo 14.007 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 263.800 1.462 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 356.200 1.379 -ab-bt 527.300 1.013 -ad-ae 652.600 1.218 -ad-af 272.700 1.491 -af-ah 378.600 1.398 -af-an 378.600 1.398 -ah-ai 378.600 1.398 -ah-bu 395.700 1.086 -ai-aj 378.600 1.398 -ai-bv 395.700 1.086 -aj-ak 378.600 1.398 -aj-bw 395.700 1.086 -ak-an 378.600 1.398 -ak-ao 308.200 1.456 -an-bx 395.700 1.086 -ao-ap 416.100 1.373 -ao-bo 369.100 1.369 -ap-aq 354.500 1.380 -ap-by 403.900 1.082 -aq-av 354.500 1.380 -aq-ay 354.500 1.380 -av-aw 416.100 1.373 -av-bz 403.900 1.082 -aw-ax 369.100 1.369 -aw-cb 403.900 1.082 -ax-ay 450.700 1.317 -ay-az 416.100 1.373 -az-bb 363.500 1.373 -az-bo 450.700 1.317 -bb-bc 347.100 1.386 -bb-ci 529.500 1.012 -bc-bd 378.600 1.398 -bc-bn 378.600 1.398 -bd-bf 378.600 1.398 -bd-cj 395.700 1.086 -bf-bg 378.600 1.398 -bf-ck 395.700 1.086 -bg-bh 357.500 1.370 -bg-bk 378.600 1.398 -bh-bj 284.800 1.432 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bj-ct 375.900 1.097 -bk-bl 357.500 1.370 -bk-bn 378.600 1.398 -bl-bm 284.800 1.432 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 395.700 1.086 - -ANGLE -aa-ab-ad 65.300 120.690 -aa-ab-bt 46.100 117.680 -ab-aa-bp 61.500 108.880 -ab-aa-bq 61.500 108.880 -ab-aa-bs 61.500 108.880 -ab-ad-ae 113.800 123.050 -ab-ad-af 85.400 115.250 -ad-ab-bt 48.700 117.550 -ad-af-ah 66.400 120.330 -ad-af-an 66.400 120.330 -ae-ad-af 86.200 122.600 -af-ah-ai 68.800 120.020 -af-ah-bu 48.700 119.880 -af-an-ak 68.800 120.020 -af-an-bx 48.700 119.880 -ah-af-an 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-bv 48.700 119.880 -ai-ah-bu 48.700 119.880 -ai-aj-ak 68.800 120.020 -ai-aj-bw 48.700 119.880 -aj-ai-bv 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-ao 67.100 120.790 -ak-aj-bw 48.700 119.880 -ak-an-bx 48.700 119.880 -ak-ao-ap 69.800 113.510 -ak-ao-bo 84.900 120.590 -an-ak-ao 67.100 120.790 -ao-ap-aq 92.700 106.990 -ao-ap-by 47.800 128.480 -ao-bo-az 73.900 105.490 -ap-ao-bo 91.100 111.650 -ap-aq-av 65.300 128.010 -ap-aq-ay 65.300 128.010 -aq-ap-by 61.500 120.530 -aq-av-aw 92.700 106.990 -aq-av-bz 61.500 120.530 -aq-ay-ax 115.500 112.220 -aq-ay-az 92.700 106.990 -av-aq-ay 70.500 109.900 -av-aw-ax 91.100 111.650 -av-aw-cb 47.800 128.480 -aw-av-bz 47.800 128.480 -aw-ax-ay 73.900 105.490 -ax-aw-cb 61.700 121.140 -ax-ay-az 88.100 123.820 -ay-az-bb 86.300 123.840 -ay-az-bo 88.100 123.820 -az-bb-bc 64.900 129.800 -az-bb-ci 49.300 115.630 -bb-az-bo 111.700 120.650 -bb-bc-bd 86.200 120.950 -bb-bc-bn 86.200 120.950 -bc-bb-ci 48.800 116.070 -bc-bd-bf 68.800 120.020 -bc-bd-cj 48.700 119.880 -bc-bn-bk 68.800 120.020 -bc-bn-dc 48.700 119.880 -bd-bc-bn 68.800 120.020 -bd-bf-bg 68.800 120.020 -bd-bf-ck 48.700 119.880 -bf-bd-cj 48.700 119.880 -bf-bg-bh 87.300 119.200 -bf-bg-bk 68.800 120.020 -bg-bf-ck 48.700 119.880 -bg-bh-bj 66.100 117.960 -bg-bk-bl 87.300 119.200 -bg-bk-bn 68.800 120.020 -bh-bg-bk 87.300 119.200 -bh-bj-cm 62.400 109.780 -bh-bj-cn 62.400 109.780 -bh-bj-ct 62.400 109.780 -bk-bl-bm 66.100 117.960 -bk-bn-dc 48.700 119.880 -bl-bk-bn 87.300 119.200 -bl-bm-cw 62.400 109.780 -bl-bm-da 62.400 109.780 -bl-bm-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cm-bj-cn 38.800 108.460 -cm-bj-ct 38.800 108.460 -cn-bj-ct 38.800 108.460 -cw-bm-da 38.800 108.460 -cw-bm-db 38.800 108.460 -da-bm-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-an 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-an 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ab-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-an-ak-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-an-ak-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ao-ap 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ao-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-ap-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-ap-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-bo-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ao-ap 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ao-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ak-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ak-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bo-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bo-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-az-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-ap-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-av-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bn-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bn-bk-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bn-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bn-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bk-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bc-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bc-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-az-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-av-aw-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-bd-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -ad-ah-af-an 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ah-aj-ai-bv 1.100000 180.000 2.0 -ai-ak-aj-bw 1.100000 180.000 2.0 -aj-an-ak-ao 1.100000 180.000 2.0 -af-ak-an-bx 1.100000 180.000 2.0 -ak-ap-ao-bo 1.100000 180.000 2.0 -ao-aq-ap-by 1.100000 180.000 2.0 -ap-av-aq-ay 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -av-ax-aw-cb 1.100000 180.000 2.0 -aq-ax-ay-az 1.100000 180.000 2.0 -ay-bb-az-bo 1.100000 180.000 2.0 -bb-bd-bc-bn 1.100000 180.000 2.0 -bc-bf-bd-cj 1.100000 180.000 2.0 -bd-bg-bf-ck 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bg-bl-bk-bn 1.100000 180.000 2.0 -bc-bk-bn-dc 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.83522 0.11740 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.79919 0.20420 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.84027 0.15450 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.77130 0.07260 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.77130 0.07260 -bm 1.90689 0.10780 -bn 1.86059 0.09880 -bo 1.89931 0.09410 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 0.62100 0.01000 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265006/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265006/L1.mol2 deleted file mode 100644 index febfaaf..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/L1.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -L1 -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.421 4.636 12.315 aa 1 L1 -0.134087 - 2 N1 -1.055 4.183 12.068 ab 1 L1 -0.495264 - 3 C2 -0.578 3.765 10.896 ad 1 L1 0.698230 - 4 O1 -1.261 3.718 9.877 ae 1 L1 -0.625504 - 5 C3 0.866 3.371 10.989 af 1 L1 0.012906 - 6 C4 1.788 3.808 10.032 ah 1 L1 -0.192553 - 7 C5 3.129 3.450 10.128 ai 1 L1 -0.135265 - 8 C6 3.557 2.628 11.167 aj 1 L1 -0.181782 - 9 C7 2.656 2.156 12.134 ak 1 L1 0.114669 - 10 C8 1.314 2.558 12.042 an 1 L1 -0.233384 - 11 C9 3.123 1.241 13.218 ao 1 L1 0.211185 - 12 C10 4.421 1.304 13.717 ap 1 L1 -0.116436 - 13 N2 4.748 0.492 14.765 aq 1 L1 0.065429 - 14 C11 5.890 0.384 15.504 av 1 L1 -0.163180 - 15 C12 5.572 -0.509 16.518 aw 1 L1 0.031124 - 16 N3 4.382 -1.054 16.392 ax 1 L1 -0.516397 - 17 C13 3.833 -0.417 15.325 ay 1 L1 0.172824 - 18 C14 2.545 -0.469 14.754 az 1 L1 0.446201 - 19 N4 1.593 -1.349 15.306 bb 1 L1 -0.567024 - 20 C15 0.222 -1.583 15.089 bc 1 L1 0.271961 - 21 C16 -0.386 -2.611 15.815 bd 1 L1 -0.225195 - 22 C17 -1.750 -2.867 15.680 bf 1 L1 -0.222277 - 23 C18 -2.526 -2.106 14.805 bg 1 L1 0.191292 - 24 O2 -3.874 -2.353 14.717 bh 1 L1 -0.353422 - 25 C19 -4.255 -3.103 13.571 bj 1 L1 0.065217 - 26 C20 -1.939 -1.076 14.058 bk 1 L1 0.201397 - 27 O3 -2.699 -0.305 13.202 bl 1 L1 -0.348819 - 28 C21 -2.002 0.675 12.525 bm 1 L1 0.064556 - 29 C22 -0.566 -0.826 14.211 bn 1 L1 -0.297320 - 30 N5 2.218 0.355 13.719 bo 1 L1 -0.553362 - 31 H1 -2.527 4.917 13.363 bp 1 L1 0.095839 - 32 H2 -3.119 3.831 12.083 bq 1 L1 0.095839 - 33 H3 -2.638 5.498 11.684 bs 1 L1 0.095839 - 34 H4 -0.530 4.238 12.929 bt 1 L1 0.290017 - 35 H5 1.456 4.435 9.217 bu 1 L1 0.140182 - 36 H6 3.834 3.794 9.384 bv 1 L1 0.146769 - 37 H7 4.593 2.331 11.200 bw 1 L1 0.165817 - 38 H8 0.605 2.213 12.781 bx 1 L1 0.166421 - 39 H9 5.170 2.003 13.372 by 1 L1 0.126268 - 40 H10 6.766 0.974 15.290 bz 1 L1 0.150835 - 41 H11 6.209 -0.833 17.330 cb 1 L1 0.148823 - 42 H12 2.025 -1.885 16.048 ci 1 L1 0.362795 - 43 H13 0.191 -3.210 16.503 cj 1 L1 0.187255 - 44 H14 -2.210 -3.653 16.261 ck 1 L1 0.156140 - 45 H15 -4.022 -2.565 12.651 cm 1 L1 0.055279 - 46 H16 -5.330 -3.285 13.591 cn 1 L1 0.055279 - 47 H17 -3.749 -4.069 13.548 ct 1 L1 0.055279 - 48 H18 -2.685 1.226 11.879 cw 1 L1 0.056114 - 49 H19 -1.222 0.213 11.920 da 1 L1 0.056114 - 50 H20 -1.548 1.359 13.242 db 1 L1 0.056114 - 51 H21 -0.155 -0.017 13.634 dc 1 L1 0.151262 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 3 4 2 - 8 3 5 1 - 9 5 6 2 - 10 5 10 1 - 11 6 7 1 - 12 6 35 1 - 13 7 8 2 - 14 7 36 1 - 15 8 9 1 - 16 8 37 1 - 17 9 10 2 - 18 9 11 1 - 19 10 38 1 - 20 11 12 2 - 21 11 30 1 - 22 12 13 1 - 23 12 39 1 - 24 13 14 1 - 25 13 17 1 - 26 14 15 2 - 27 14 40 1 - 28 15 16 1 - 29 15 41 1 - 30 16 17 2 - 31 17 18 1 - 32 18 19 1 - 33 18 30 2 - 34 19 20 1 - 35 19 42 1 - 36 20 21 2 - 37 20 29 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 44 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 1 - 45 25 45 1 - 46 25 46 1 - 47 25 47 1 - 48 26 27 1 - 49 26 29 2 - 50 27 28 1 - 51 28 48 1 - 52 28 49 1 - 53 28 50 1 - 54 29 51 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265006/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265006/L2.frcmod deleted file mode 100644 index 4438520..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/L2.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of LINWWBDERPBFPJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 15.999 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 12.011 -bk 12.011 -bl 15.999 -bm 12.011 -bn 12.011 -bo 14.007 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 263.800 1.462 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 356.200 1.379 -ab-bt 527.300 1.013 -ad-ae 652.600 1.218 -ad-af 272.700 1.491 -af-ah 378.600 1.398 -af-an 378.600 1.398 -ah-ai 378.600 1.398 -ah-bu 395.700 1.086 -ai-aj 378.600 1.398 -ai-bv 395.700 1.086 -aj-ak 378.600 1.398 -aj-bw 395.700 1.086 -ak-an 378.600 1.398 -ak-ao 308.200 1.456 -an-bx 395.700 1.086 -ao-ap 416.100 1.373 -ao-bo 369.100 1.369 -ap-aq 354.500 1.380 -ap-by 403.900 1.082 -aq-av 354.500 1.380 -aq-ay 354.500 1.380 -av-aw 416.100 1.373 -av-bz 403.900 1.082 -aw-ax 369.100 1.369 -aw-cb 403.900 1.082 -ax-ay 450.700 1.317 -ay-az 416.100 1.373 -az-bb 363.500 1.373 -az-bo 450.700 1.317 -bb-bc 347.100 1.386 -bb-ci 529.500 1.012 -bc-bd 378.600 1.398 -bc-bn 378.600 1.398 -bd-bf 378.600 1.398 -bd-cj 395.700 1.086 -bf-bg 378.600 1.398 -bf-ck 395.700 1.086 -bg-bh 357.500 1.370 -bg-bk 378.600 1.398 -bh-bj 284.800 1.432 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bj-ct 375.900 1.097 -bk-bl 357.500 1.370 -bk-bn 378.600 1.398 -bl-bm 284.800 1.432 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 395.700 1.086 - -ANGLE -aa-ab-ad 65.300 120.690 -aa-ab-bt 46.100 117.680 -ab-aa-bp 61.500 108.880 -ab-aa-bq 61.500 108.880 -ab-aa-bs 61.500 108.880 -ab-ad-ae 113.800 123.050 -ab-ad-af 85.400 115.250 -ad-ab-bt 48.700 117.550 -ad-af-ah 66.400 120.330 -ad-af-an 66.400 120.330 -ae-ad-af 86.200 122.600 -af-ah-ai 68.800 120.020 -af-ah-bu 48.700 119.880 -af-an-ak 68.800 120.020 -af-an-bx 48.700 119.880 -ah-af-an 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-bv 48.700 119.880 -ai-ah-bu 48.700 119.880 -ai-aj-ak 68.800 120.020 -ai-aj-bw 48.700 119.880 -aj-ai-bv 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-ao 67.100 120.790 -ak-aj-bw 48.700 119.880 -ak-an-bx 48.700 119.880 -ak-ao-ap 69.800 113.510 -ak-ao-bo 84.900 120.590 -an-ak-ao 67.100 120.790 -ao-ap-aq 92.700 106.990 -ao-ap-by 47.800 128.480 -ao-bo-az 73.900 105.490 -ap-ao-bo 91.100 111.650 -ap-aq-av 65.300 128.010 -ap-aq-ay 65.300 128.010 -aq-ap-by 61.500 120.530 -aq-av-aw 92.700 106.990 -aq-av-bz 61.500 120.530 -aq-ay-ax 115.500 112.220 -aq-ay-az 92.700 106.990 -av-aq-ay 70.500 109.900 -av-aw-ax 91.100 111.650 -av-aw-cb 47.800 128.480 -aw-av-bz 47.800 128.480 -aw-ax-ay 73.900 105.490 -ax-aw-cb 61.700 121.140 -ax-ay-az 88.100 123.820 -ay-az-bb 86.300 123.840 -ay-az-bo 88.100 123.820 -az-bb-bc 64.900 129.800 -az-bb-ci 49.300 115.630 -bb-az-bo 111.700 120.650 -bb-bc-bd 86.200 120.950 -bb-bc-bn 86.200 120.950 -bc-bb-ci 48.800 116.070 -bc-bd-bf 68.800 120.020 -bc-bd-cj 48.700 119.880 -bc-bn-bk 68.800 120.020 -bc-bn-dc 48.700 119.880 -bd-bc-bn 68.800 120.020 -bd-bf-bg 68.800 120.020 -bd-bf-ck 48.700 119.880 -bf-bd-cj 48.700 119.880 -bf-bg-bh 87.300 119.200 -bf-bg-bk 68.800 120.020 -bg-bf-ck 48.700 119.880 -bg-bh-bj 66.100 117.960 -bg-bk-bl 87.300 119.200 -bg-bk-bn 68.800 120.020 -bh-bg-bk 87.300 119.200 -bh-bj-cm 62.400 109.780 -bh-bj-cn 62.400 109.780 -bh-bj-ct 62.400 109.780 -bk-bl-bm 66.100 117.960 -bk-bn-dc 48.700 119.880 -bl-bk-bn 87.300 119.200 -bl-bm-cw 62.400 109.780 -bl-bm-da 62.400 109.780 -bl-bm-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cm-bj-cn 38.800 108.460 -cm-bj-ct 38.800 108.460 -cn-bj-ct 38.800 108.460 -cw-bm-da 38.800 108.460 -cw-bm-db 38.800 108.460 -da-bm-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-an 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-an 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ab-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-an-ak-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-an-ak-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ao-ap 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ao-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-ap-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-ap-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-bo-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ao-ap 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ao-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ak-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ak-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bo-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bo-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-az-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-ap-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-av-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bn-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bn-bk-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bn-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bn-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bk-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bc-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bc-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-az-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-av-aw-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-bd-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -ad-ah-af-an 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ah-aj-ai-bv 1.100000 180.000 2.0 -ai-ak-aj-bw 1.100000 180.000 2.0 -aj-an-ak-ao 1.100000 180.000 2.0 -af-ak-an-bx 1.100000 180.000 2.0 -ak-ap-ao-bo 1.100000 180.000 2.0 -ao-aq-ap-by 1.100000 180.000 2.0 -ap-av-aq-ay 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -av-ax-aw-cb 1.100000 180.000 2.0 -aq-ax-ay-az 1.100000 180.000 2.0 -ay-bb-az-bo 1.100000 180.000 2.0 -bb-bd-bc-bn 1.100000 180.000 2.0 -bc-bf-bd-cj 1.100000 180.000 2.0 -bd-bg-bf-ck 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bg-bl-bk-bn 1.100000 180.000 2.0 -bc-bk-bn-dc 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.83522 0.11740 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.79919 0.20420 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.84027 0.15450 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.77130 0.07260 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.77130 0.07260 -bm 1.90689 0.10780 -bn 1.86059 0.09880 -bo 1.89931 0.09410 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 0.62100 0.01000 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265006/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265006/L2.mol2 deleted file mode 100644 index 3e91360..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/L2.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -L2 -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.421 4.636 12.315 aa 1 L2 -0.134087 - 2 N1 -1.055 4.183 12.068 ab 1 L2 -0.495264 - 3 C2 -0.578 3.765 10.896 ad 1 L2 0.698230 - 4 O1 -1.261 3.718 9.877 ae 1 L2 -0.625504 - 5 C3 0.866 3.371 10.989 af 1 L2 0.012906 - 6 C4 1.788 3.808 10.032 ah 1 L2 -0.192553 - 7 C5 3.129 3.450 10.128 ai 1 L2 -0.135265 - 8 C6 3.557 2.628 11.167 aj 1 L2 -0.181782 - 9 C7 2.656 2.156 12.134 ak 1 L2 0.114669 - 10 C8 1.314 2.558 12.042 an 1 L2 -0.233384 - 11 C9 3.123 1.241 13.218 ao 1 L2 0.211185 - 12 C10 4.421 1.304 13.717 ap 1 L2 -0.116436 - 13 N2 4.748 0.492 14.765 aq 1 L2 0.065429 - 14 C11 5.890 0.384 15.504 av 1 L2 -0.163180 - 15 C12 5.572 -0.509 16.518 aw 1 L2 0.031124 - 16 N3 4.382 -1.054 16.392 ax 1 L2 -0.516397 - 17 C13 3.833 -0.417 15.325 ay 1 L2 0.172824 - 18 C14 2.545 -0.469 14.754 az 1 L2 0.446201 - 19 N4 1.593 -1.349 15.306 bb 1 L2 -0.567024 - 20 C15 0.222 -1.583 15.089 bc 1 L2 0.271961 - 21 C16 -0.386 -2.611 15.815 bd 1 L2 -0.225195 - 22 C17 -1.750 -2.867 15.680 bf 1 L2 -0.222277 - 23 C18 -2.526 -2.106 14.805 bg 1 L2 0.191292 - 24 O2 -3.874 -2.353 14.717 bh 1 L2 -0.353422 - 25 C19 -4.255 -3.103 13.571 bj 1 L2 0.065217 - 26 C20 -1.939 -1.076 14.058 bk 1 L2 0.201397 - 27 O3 -2.699 -0.305 13.202 bl 1 L2 -0.348819 - 28 C21 -2.002 0.675 12.525 bm 1 L2 0.064556 - 29 C22 -0.566 -0.826 14.211 bn 1 L2 -0.297320 - 30 N5 2.218 0.355 13.719 bo 1 L2 -0.553362 - 31 H1 -2.527 4.917 13.363 bp 1 L2 0.095839 - 32 H2 -3.119 3.831 12.083 bq 1 L2 0.095839 - 33 H3 -2.638 5.498 11.684 bs 1 L2 0.095839 - 34 H4 -0.530 4.238 12.929 bt 1 L2 0.290017 - 35 H5 1.456 4.435 9.217 bu 1 L2 0.140182 - 36 H6 3.834 3.794 9.384 bv 1 L2 0.146769 - 37 H7 4.593 2.331 11.200 bw 1 L2 0.165817 - 38 H8 0.605 2.213 12.781 bx 1 L2 0.166421 - 39 H9 5.170 2.003 13.372 by 1 L2 0.126268 - 40 H10 6.766 0.974 15.290 bz 1 L2 0.150835 - 41 H11 6.209 -0.833 17.330 cb 1 L2 0.148823 - 42 H12 2.025 -1.885 16.048 ci 1 L2 0.362795 - 43 H13 0.191 -3.210 16.503 cj 1 L2 0.187255 - 44 H14 -2.210 -3.653 16.261 ck 1 L2 0.156140 - 45 H15 -4.022 -2.565 12.651 cm 1 L2 0.055279 - 46 H16 -5.330 -3.285 13.591 cn 1 L2 0.055279 - 47 H17 -3.749 -4.069 13.548 ct 1 L2 0.055279 - 48 H18 -2.685 1.226 11.879 cw 1 L2 0.056114 - 49 H19 -1.222 0.213 11.920 da 1 L2 0.056114 - 50 H20 -1.548 1.359 13.242 db 1 L2 0.056114 - 51 H21 -0.155 -0.017 13.634 dc 1 L2 0.151262 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 3 4 2 - 8 3 5 1 - 9 5 6 2 - 10 5 10 1 - 11 6 7 1 - 12 6 35 1 - 13 7 8 2 - 14 7 36 1 - 15 8 9 1 - 16 8 37 1 - 17 9 10 2 - 18 9 11 1 - 19 10 38 1 - 20 11 12 2 - 21 11 30 1 - 22 12 13 1 - 23 12 39 1 - 24 13 14 1 - 25 13 17 1 - 26 14 15 2 - 27 14 40 1 - 28 15 16 1 - 29 15 41 1 - 30 16 17 2 - 31 17 18 1 - 32 18 19 1 - 33 18 30 2 - 34 19 20 1 - 35 19 42 1 - 36 20 21 2 - 37 20 29 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 44 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 1 - 45 25 45 1 - 46 25 46 1 - 47 25 47 1 - 48 26 27 1 - 49 26 29 2 - 50 27 28 1 - 51 28 48 1 - 52 28 49 1 - 53 28 50 1 - 54 29 51 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265006/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265006/leaprc_header deleted file mode 100644 index e0c51e3..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/leaprc_header +++ /dev/null @@ -1,54 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp2" } - { "ae" "O" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "N" "sp3" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "N" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "N" "sp3" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "O" "sp3" } - { "bj" "C" "sp3" } - { "bk" "C" "sp2" } - { "bl" "O" "sp3" } - { "bm" "C" "sp3" } - { "bn" "C" "sp2" } - { "bo" "N" "sp2" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265006/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265006/ligand.ac deleted file mode 100644 index 6e7bed4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/ligand.ac +++ /dev/null @@ -1,107 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O3 -ATOM 1 C1 MOL 1 -2.421 4.636 12.315 0.000000 c3 -ATOM 2 N1 MOL 1 -1.055 4.183 12.068 0.000000 ns -ATOM 3 C2 MOL 1 -0.578 3.765 10.896 0.000000 c -ATOM 4 O1 MOL 1 -1.261 3.718 9.877 0.000000 o -ATOM 5 C3 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 6 C4 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 7 C5 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 8 C6 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 9 C7 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 10 C8 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 11 C9 MOL 1 3.123 1.241 13.218 0.000000 cc -ATOM 12 C10 MOL 1 4.421 1.304 13.717 0.000000 cd -ATOM 13 N2 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 14 C11 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 15 C12 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 16 N3 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 17 C13 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 18 C14 MOL 1 2.545 -0.469 14.754 0.000000 cd -ATOM 19 N4 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 20 C15 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 21 C16 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 22 C17 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 23 C18 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 24 O2 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 25 C19 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 26 C20 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 27 O3 MOL 1 -2.699 -0.305 13.202 0.000000 os -ATOM 28 C21 MOL 1 -2.002 0.675 12.525 0.000000 c3 -ATOM 29 C22 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 30 N5 MOL 1 2.218 0.355 13.719 0.000000 nc -ATOM 31 H1 MOL 1 -2.527 4.917 13.363 0.000000 h1 -ATOM 32 H2 MOL 1 -3.119 3.831 12.083 0.000000 h1 -ATOM 33 H3 MOL 1 -2.638 5.498 11.684 0.000000 h1 -ATOM 34 H4 MOL 1 -0.530 4.238 12.929 0.000000 hn -ATOM 35 H5 MOL 1 1.456 4.435 9.217 0.000000 ha -ATOM 36 H6 MOL 1 3.834 3.794 9.384 0.000000 ha -ATOM 37 H7 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 38 H8 MOL 1 0.605 2.213 12.781 0.000000 ha -ATOM 39 H9 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 40 H10 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 41 H11 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 42 H12 MOL 1 2.025 -1.885 16.048 0.000000 hn -ATOM 43 H13 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 44 H14 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 45 H15 MOL 1 -4.022 -2.565 12.651 0.000000 h1 -ATOM 46 H16 MOL 1 -5.330 -3.285 13.591 0.000000 h1 -ATOM 47 H17 MOL 1 -3.749 -4.069 13.548 0.000000 h1 -ATOM 48 H18 MOL 1 -2.685 1.226 11.879 0.000000 h1 -ATOM 49 H19 MOL 1 -1.222 0.213 11.920 0.000000 h1 -ATOM 50 H20 MOL 1 -1.548 1.359 13.242 0.000000 h1 -ATOM 51 H21 MOL 1 -0.155 -0.017 13.634 0.000000 ha -BOND 1 1 2 1 C1 N1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 34 1 N1 H4 -BOND 7 3 4 2 C2 O1 -BOND 8 3 5 1 C2 C3 -BOND 9 5 6 7 C3 C4 -BOND 10 5 10 8 C3 C8 -BOND 11 6 7 8 C4 C5 -BOND 12 6 35 1 C4 H5 -BOND 13 7 8 7 C5 C6 -BOND 14 7 36 1 C5 H6 -BOND 15 8 9 8 C6 C7 -BOND 16 8 37 1 C6 H7 -BOND 17 9 10 7 C7 C8 -BOND 18 9 11 1 C7 C9 -BOND 19 10 38 1 C8 H8 -BOND 20 11 12 8 C9 C10 -BOND 21 11 30 7 C9 N5 -BOND 22 12 13 7 C10 N2 -BOND 23 12 39 1 C10 H9 -BOND 24 13 14 1 N2 C11 -BOND 25 13 17 7 N2 C13 -BOND 26 14 15 2 C11 C12 -BOND 27 14 40 1 C11 H10 -BOND 28 15 16 1 C12 N3 -BOND 29 15 41 1 C12 H11 -BOND 30 16 17 2 N3 C13 -BOND 31 17 18 7 C13 C14 -BOND 32 18 19 1 C14 N4 -BOND 33 18 30 8 C14 N5 -BOND 34 19 20 1 N4 C15 -BOND 35 19 42 1 N4 H12 -BOND 36 20 21 7 C15 C16 -BOND 37 20 29 8 C15 C22 -BOND 38 21 22 8 C16 C17 -BOND 39 21 43 1 C16 H13 -BOND 40 22 23 7 C17 C18 -BOND 41 22 44 1 C17 H14 -BOND 42 23 24 1 C18 O2 -BOND 43 23 26 8 C18 C20 -BOND 44 24 25 1 O2 C19 -BOND 45 25 45 1 C19 H15 -BOND 46 25 46 1 C19 H16 -BOND 47 25 47 1 C19 H17 -BOND 48 26 27 1 C20 O3 -BOND 49 26 29 7 C20 C22 -BOND 50 27 28 1 O3 C21 -BOND 51 28 48 1 C21 H18 -BOND 52 28 49 1 C21 H19 -BOND 53 28 50 1 C21 H20 -BOND 54 29 51 1 C22 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265006/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265006/ligand.stxff deleted file mode 100644 index fd0bb10..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/ligand.stxff +++ /dev/null @@ -1,167 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 ns harmonic 1.462 263.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm cc nc harmonic 1.369 369.10 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cd nu harmonic 1.373 363.50 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan - -angleterm c ns c3 harmonic 120.690 65.300 gaff nan nan -angleterm c3 ns hn harmonic 117.680 46.100 gaff nan nan -angleterm h1 c3 ns harmonic 108.880 61.500 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca c ns harmonic 115.250 85.400 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc nc harmonic 120.590 84.900 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc nc cd harmonic 105.490 73.900 gaff nan nan -angleterm cd cc nc harmonic 111.650 91.100 gaff nan nan -angleterm cc na cd harmonic 128.010 65.300 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm cd cc nd harmonic 123.820 88.100 gaff nan nan -angleterm cc cd nu harmonic 123.840 86.300 gaff nan nan -angleterm cc cd nc harmonic 123.820 88.100 gaff nan nan -angleterm ca nu cd harmonic 129.800 64.900 gaff nan nan -angleterm cd nu hn harmonic 115.630 49.300 gaff nan nan -angleterm nc cd nu harmonic 120.650 111.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm o c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns c3 amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ns c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc nc cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cd amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cd cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cd nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cd nc amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cd amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nu cd nc cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nc cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nc cd nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nc cd nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns c amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 ns hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan - -improperterm c c3 ns hn amber 1.1 gaff nan nan -improperterm ca ns c o amber 10.5 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca cd cc nc amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm cc cc na cd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cd na cc nd amber 1.1 gaff nan nan -improperterm cc nc cd nu amber 1.1 gaff nan nan -improperterm ca cd nu hn amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca ca ca os amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265006/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265006/vacuum.frcmod deleted file mode 100644 index 4438520..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/vacuum.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of LINWWBDERPBFPJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 15.999 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 12.011 -bk 12.011 -bl 15.999 -bm 12.011 -bn 12.011 -bo 14.007 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 263.800 1.462 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 356.200 1.379 -ab-bt 527.300 1.013 -ad-ae 652.600 1.218 -ad-af 272.700 1.491 -af-ah 378.600 1.398 -af-an 378.600 1.398 -ah-ai 378.600 1.398 -ah-bu 395.700 1.086 -ai-aj 378.600 1.398 -ai-bv 395.700 1.086 -aj-ak 378.600 1.398 -aj-bw 395.700 1.086 -ak-an 378.600 1.398 -ak-ao 308.200 1.456 -an-bx 395.700 1.086 -ao-ap 416.100 1.373 -ao-bo 369.100 1.369 -ap-aq 354.500 1.380 -ap-by 403.900 1.082 -aq-av 354.500 1.380 -aq-ay 354.500 1.380 -av-aw 416.100 1.373 -av-bz 403.900 1.082 -aw-ax 369.100 1.369 -aw-cb 403.900 1.082 -ax-ay 450.700 1.317 -ay-az 416.100 1.373 -az-bb 363.500 1.373 -az-bo 450.700 1.317 -bb-bc 347.100 1.386 -bb-ci 529.500 1.012 -bc-bd 378.600 1.398 -bc-bn 378.600 1.398 -bd-bf 378.600 1.398 -bd-cj 395.700 1.086 -bf-bg 378.600 1.398 -bf-ck 395.700 1.086 -bg-bh 357.500 1.370 -bg-bk 378.600 1.398 -bh-bj 284.800 1.432 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bj-ct 375.900 1.097 -bk-bl 357.500 1.370 -bk-bn 378.600 1.398 -bl-bm 284.800 1.432 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 395.700 1.086 - -ANGLE -aa-ab-ad 65.300 120.690 -aa-ab-bt 46.100 117.680 -ab-aa-bp 61.500 108.880 -ab-aa-bq 61.500 108.880 -ab-aa-bs 61.500 108.880 -ab-ad-ae 113.800 123.050 -ab-ad-af 85.400 115.250 -ad-ab-bt 48.700 117.550 -ad-af-ah 66.400 120.330 -ad-af-an 66.400 120.330 -ae-ad-af 86.200 122.600 -af-ah-ai 68.800 120.020 -af-ah-bu 48.700 119.880 -af-an-ak 68.800 120.020 -af-an-bx 48.700 119.880 -ah-af-an 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-bv 48.700 119.880 -ai-ah-bu 48.700 119.880 -ai-aj-ak 68.800 120.020 -ai-aj-bw 48.700 119.880 -aj-ai-bv 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-ao 67.100 120.790 -ak-aj-bw 48.700 119.880 -ak-an-bx 48.700 119.880 -ak-ao-ap 69.800 113.510 -ak-ao-bo 84.900 120.590 -an-ak-ao 67.100 120.790 -ao-ap-aq 92.700 106.990 -ao-ap-by 47.800 128.480 -ao-bo-az 73.900 105.490 -ap-ao-bo 91.100 111.650 -ap-aq-av 65.300 128.010 -ap-aq-ay 65.300 128.010 -aq-ap-by 61.500 120.530 -aq-av-aw 92.700 106.990 -aq-av-bz 61.500 120.530 -aq-ay-ax 115.500 112.220 -aq-ay-az 92.700 106.990 -av-aq-ay 70.500 109.900 -av-aw-ax 91.100 111.650 -av-aw-cb 47.800 128.480 -aw-av-bz 47.800 128.480 -aw-ax-ay 73.900 105.490 -ax-aw-cb 61.700 121.140 -ax-ay-az 88.100 123.820 -ay-az-bb 86.300 123.840 -ay-az-bo 88.100 123.820 -az-bb-bc 64.900 129.800 -az-bb-ci 49.300 115.630 -bb-az-bo 111.700 120.650 -bb-bc-bd 86.200 120.950 -bb-bc-bn 86.200 120.950 -bc-bb-ci 48.800 116.070 -bc-bd-bf 68.800 120.020 -bc-bd-cj 48.700 119.880 -bc-bn-bk 68.800 120.020 -bc-bn-dc 48.700 119.880 -bd-bc-bn 68.800 120.020 -bd-bf-bg 68.800 120.020 -bd-bf-ck 48.700 119.880 -bf-bd-cj 48.700 119.880 -bf-bg-bh 87.300 119.200 -bf-bg-bk 68.800 120.020 -bg-bf-ck 48.700 119.880 -bg-bh-bj 66.100 117.960 -bg-bk-bl 87.300 119.200 -bg-bk-bn 68.800 120.020 -bh-bg-bk 87.300 119.200 -bh-bj-cm 62.400 109.780 -bh-bj-cn 62.400 109.780 -bh-bj-ct 62.400 109.780 -bk-bl-bm 66.100 117.960 -bk-bn-dc 48.700 119.880 -bl-bk-bn 87.300 119.200 -bl-bm-cw 62.400 109.780 -bl-bm-da 62.400 109.780 -bl-bm-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cm-bj-cn 38.800 108.460 -cm-bj-ct 38.800 108.460 -cn-bj-ct 38.800 108.460 -cw-bm-da 38.800 108.460 -cw-bm-db 38.800 108.460 -da-bm-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-an 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-an 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ab-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-an-ak-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-an-ak-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ao-ap 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ao-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-ap-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-ap-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-bo-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ao-ap 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ao-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ak-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ak-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bo-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bo-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-az-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-ap-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-av-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bn-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bn-bk-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bn-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bn-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bk-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bc-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bc-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-az-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-av-aw-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-bd-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -ad-ah-af-an 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ah-aj-ai-bv 1.100000 180.000 2.0 -ai-ak-aj-bw 1.100000 180.000 2.0 -aj-an-ak-ao 1.100000 180.000 2.0 -af-ak-an-bx 1.100000 180.000 2.0 -ak-ap-ao-bo 1.100000 180.000 2.0 -ao-aq-ap-by 1.100000 180.000 2.0 -ap-av-aq-ay 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -av-ax-aw-cb 1.100000 180.000 2.0 -aq-ax-ay-az 1.100000 180.000 2.0 -ay-bb-az-bo 1.100000 180.000 2.0 -bb-bd-bc-bn 1.100000 180.000 2.0 -bc-bf-bd-cj 1.100000 180.000 2.0 -bd-bg-bf-ck 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bg-bl-bk-bn 1.100000 180.000 2.0 -bc-bk-bn-dc 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.83522 0.11740 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.79919 0.20420 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.84027 0.15450 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.77130 0.07260 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.77130 0.07260 -bm 1.90689 0.10780 -bn 1.86059 0.09880 -bo 1.89931 0.09410 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 0.62100 0.01000 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265006/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265006/vacuum.mol2 deleted file mode 100644 index 150a19d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/vacuum.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.421 4.636 12.315 aa 1 LIG -0.134087 - 2 N1 -1.055 4.183 12.068 ab 1 LIG -0.495264 - 3 C2 -0.578 3.765 10.896 ad 1 LIG 0.698230 - 4 O1 -1.261 3.718 9.877 ae 1 LIG -0.625504 - 5 C3 0.866 3.371 10.989 af 1 LIG 0.012906 - 6 C4 1.788 3.808 10.032 ah 1 LIG -0.192553 - 7 C5 3.129 3.450 10.128 ai 1 LIG -0.135265 - 8 C6 3.557 2.628 11.167 aj 1 LIG -0.181782 - 9 C7 2.656 2.156 12.134 ak 1 LIG 0.114669 - 10 C8 1.314 2.558 12.042 an 1 LIG -0.233384 - 11 C9 3.123 1.241 13.218 ao 1 LIG 0.211185 - 12 C10 4.421 1.304 13.717 ap 1 LIG -0.116436 - 13 N2 4.748 0.492 14.765 aq 1 LIG 0.065429 - 14 C11 5.890 0.384 15.504 av 1 LIG -0.163180 - 15 C12 5.572 -0.509 16.518 aw 1 LIG 0.031124 - 16 N3 4.382 -1.054 16.392 ax 1 LIG -0.516397 - 17 C13 3.833 -0.417 15.325 ay 1 LIG 0.172824 - 18 C14 2.545 -0.469 14.754 az 1 LIG 0.446201 - 19 N4 1.593 -1.349 15.306 bb 1 LIG -0.567024 - 20 C15 0.222 -1.583 15.089 bc 1 LIG 0.271961 - 21 C16 -0.386 -2.611 15.815 bd 1 LIG -0.225195 - 22 C17 -1.750 -2.867 15.680 bf 1 LIG -0.222277 - 23 C18 -2.526 -2.106 14.805 bg 1 LIG 0.191292 - 24 O2 -3.874 -2.353 14.717 bh 1 LIG -0.353422 - 25 C19 -4.255 -3.103 13.571 bj 1 LIG 0.065217 - 26 C20 -1.939 -1.076 14.058 bk 1 LIG 0.201397 - 27 O3 -2.699 -0.305 13.202 bl 1 LIG -0.348819 - 28 C21 -2.002 0.675 12.525 bm 1 LIG 0.064556 - 29 C22 -0.566 -0.826 14.211 bn 1 LIG -0.297320 - 30 N5 2.218 0.355 13.719 bo 1 LIG -0.553362 - 31 H1 -2.527 4.917 13.363 bp 1 LIG 0.095839 - 32 H2 -3.119 3.831 12.083 bq 1 LIG 0.095839 - 33 H3 -2.638 5.498 11.684 bs 1 LIG 0.095839 - 34 H4 -0.530 4.238 12.929 bt 1 LIG 0.290017 - 35 H5 1.456 4.435 9.217 bu 1 LIG 0.140182 - 36 H6 3.834 3.794 9.384 bv 1 LIG 0.146769 - 37 H7 4.593 2.331 11.200 bw 1 LIG 0.165817 - 38 H8 0.605 2.213 12.781 bx 1 LIG 0.166421 - 39 H9 5.170 2.003 13.372 by 1 LIG 0.126268 - 40 H10 6.766 0.974 15.290 bz 1 LIG 0.150835 - 41 H11 6.209 -0.833 17.330 cb 1 LIG 0.148823 - 42 H12 2.025 -1.885 16.048 ci 1 LIG 0.362795 - 43 H13 0.191 -3.210 16.503 cj 1 LIG 0.187255 - 44 H14 -2.210 -3.653 16.261 ck 1 LIG 0.156140 - 45 H15 -4.022 -2.565 12.651 cm 1 LIG 0.055279 - 46 H16 -5.330 -3.285 13.591 cn 1 LIG 0.055279 - 47 H17 -3.749 -4.069 13.548 ct 1 LIG 0.055279 - 48 H18 -2.685 1.226 11.879 cw 1 LIG 0.056114 - 49 H19 -1.222 0.213 11.920 da 1 LIG 0.056114 - 50 H20 -1.548 1.359 13.242 db 1 LIG 0.056114 - 51 H21 -0.155 -0.017 13.634 dc 1 LIG 0.151262 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 3 4 2 - 8 3 5 1 - 9 5 6 2 - 10 5 10 1 - 11 6 7 1 - 12 6 35 1 - 13 7 8 2 - 14 7 36 1 - 15 8 9 1 - 16 8 37 1 - 17 9 10 2 - 18 9 11 1 - 19 10 38 1 - 20 11 12 2 - 21 11 30 1 - 22 12 13 1 - 23 12 39 1 - 24 13 14 1 - 25 13 17 1 - 26 14 15 2 - 27 14 40 1 - 28 15 16 1 - 29 15 41 1 - 30 16 17 2 - 31 17 18 1 - 32 18 19 1 - 33 18 30 2 - 34 19 20 1 - 35 19 42 1 - 36 20 21 2 - 37 20 29 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 44 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 1 - 45 25 45 1 - 46 25 46 1 - 47 25 47 1 - 48 26 27 1 - 49 26 29 2 - 50 27 28 1 - 51 28 48 1 - 52 28 49 1 - 53 28 50 1 - 54 29 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265006/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265006/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265006/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265006/vacuum_gaff.frcmod deleted file mode 100644 index 4438520..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/vacuum_gaff.frcmod +++ /dev/null @@ -1,394 +0,0 @@ -Force Field parameters of LINWWBDERPBFPJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 15.999 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 15.999 -bj 12.011 -bk 12.011 -bl 15.999 -bm 12.011 -bn 12.011 -bo 14.007 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 263.800 1.462 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 356.200 1.379 -ab-bt 527.300 1.013 -ad-ae 652.600 1.218 -ad-af 272.700 1.491 -af-ah 378.600 1.398 -af-an 378.600 1.398 -ah-ai 378.600 1.398 -ah-bu 395.700 1.086 -ai-aj 378.600 1.398 -ai-bv 395.700 1.086 -aj-ak 378.600 1.398 -aj-bw 395.700 1.086 -ak-an 378.600 1.398 -ak-ao 308.200 1.456 -an-bx 395.700 1.086 -ao-ap 416.100 1.373 -ao-bo 369.100 1.369 -ap-aq 354.500 1.380 -ap-by 403.900 1.082 -aq-av 354.500 1.380 -aq-ay 354.500 1.380 -av-aw 416.100 1.373 -av-bz 403.900 1.082 -aw-ax 369.100 1.369 -aw-cb 403.900 1.082 -ax-ay 450.700 1.317 -ay-az 416.100 1.373 -az-bb 363.500 1.373 -az-bo 450.700 1.317 -bb-bc 347.100 1.386 -bb-ci 529.500 1.012 -bc-bd 378.600 1.398 -bc-bn 378.600 1.398 -bd-bf 378.600 1.398 -bd-cj 395.700 1.086 -bf-bg 378.600 1.398 -bf-ck 395.700 1.086 -bg-bh 357.500 1.370 -bg-bk 378.600 1.398 -bh-bj 284.800 1.432 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bj-ct 375.900 1.097 -bk-bl 357.500 1.370 -bk-bn 378.600 1.398 -bl-bm 284.800 1.432 -bm-cw 375.900 1.097 -bm-da 375.900 1.097 -bm-db 375.900 1.097 -bn-dc 395.700 1.086 - -ANGLE -aa-ab-ad 65.300 120.690 -aa-ab-bt 46.100 117.680 -ab-aa-bp 61.500 108.880 -ab-aa-bq 61.500 108.880 -ab-aa-bs 61.500 108.880 -ab-ad-ae 113.800 123.050 -ab-ad-af 85.400 115.250 -ad-ab-bt 48.700 117.550 -ad-af-ah 66.400 120.330 -ad-af-an 66.400 120.330 -ae-ad-af 86.200 122.600 -af-ah-ai 68.800 120.020 -af-ah-bu 48.700 119.880 -af-an-ak 68.800 120.020 -af-an-bx 48.700 119.880 -ah-af-an 68.800 120.020 -ah-ai-aj 68.800 120.020 -ah-ai-bv 48.700 119.880 -ai-ah-bu 48.700 119.880 -ai-aj-ak 68.800 120.020 -ai-aj-bw 48.700 119.880 -aj-ai-bv 48.700 119.880 -aj-ak-an 68.800 120.020 -aj-ak-ao 67.100 120.790 -ak-aj-bw 48.700 119.880 -ak-an-bx 48.700 119.880 -ak-ao-ap 69.800 113.510 -ak-ao-bo 84.900 120.590 -an-ak-ao 67.100 120.790 -ao-ap-aq 92.700 106.990 -ao-ap-by 47.800 128.480 -ao-bo-az 73.900 105.490 -ap-ao-bo 91.100 111.650 -ap-aq-av 65.300 128.010 -ap-aq-ay 65.300 128.010 -aq-ap-by 61.500 120.530 -aq-av-aw 92.700 106.990 -aq-av-bz 61.500 120.530 -aq-ay-ax 115.500 112.220 -aq-ay-az 92.700 106.990 -av-aq-ay 70.500 109.900 -av-aw-ax 91.100 111.650 -av-aw-cb 47.800 128.480 -aw-av-bz 47.800 128.480 -aw-ax-ay 73.900 105.490 -ax-aw-cb 61.700 121.140 -ax-ay-az 88.100 123.820 -ay-az-bb 86.300 123.840 -ay-az-bo 88.100 123.820 -az-bb-bc 64.900 129.800 -az-bb-ci 49.300 115.630 -bb-az-bo 111.700 120.650 -bb-bc-bd 86.200 120.950 -bb-bc-bn 86.200 120.950 -bc-bb-ci 48.800 116.070 -bc-bd-bf 68.800 120.020 -bc-bd-cj 48.700 119.880 -bc-bn-bk 68.800 120.020 -bc-bn-dc 48.700 119.880 -bd-bc-bn 68.800 120.020 -bd-bf-bg 68.800 120.020 -bd-bf-ck 48.700 119.880 -bf-bd-cj 48.700 119.880 -bf-bg-bh 87.300 119.200 -bf-bg-bk 68.800 120.020 -bg-bf-ck 48.700 119.880 -bg-bh-bj 66.100 117.960 -bg-bk-bl 87.300 119.200 -bg-bk-bn 68.800 120.020 -bh-bg-bk 87.300 119.200 -bh-bj-cm 62.400 109.780 -bh-bj-cn 62.400 109.780 -bh-bj-ct 62.400 109.780 -bk-bl-bm 66.100 117.960 -bk-bn-dc 48.700 119.880 -bl-bk-bn 87.300 119.200 -bl-bm-cw 62.400 109.780 -bl-bm-da 62.400 109.780 -bl-bm-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cm-bj-cn 38.800 108.460 -cm-bj-ct 38.800 108.460 -cn-bj-ct 38.800 108.460 -cw-bm-da 38.800 108.460 -cw-bm-db 38.800 108.460 -da-bm-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-af 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-ah 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-af-an 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-af-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-ah 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-af-an 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ad-ab-bt 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-an-ak-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-an-ak-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-an-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ao-ap 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ao-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-ap-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-ap-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ao-bo-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-af-ah-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ao-ap 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ao-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ak-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ak-an-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bo-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bo-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bo-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-az-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bo 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-ap-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-av-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bn-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bn-bk-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bn-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bn-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bk-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bk-bl-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bk-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bk-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bg-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bk-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bc-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bc-bd-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ao-ap-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-az-bb-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ah-ai-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-ai-aj-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-av-aw-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-bd-bf-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-af 1.100000 180.000 2.0 -ad-ah-af-an 1.100000 180.000 2.0 -af-ai-ah-bu 1.100000 180.000 2.0 -ah-aj-ai-bv 1.100000 180.000 2.0 -ai-ak-aj-bw 1.100000 180.000 2.0 -aj-an-ak-ao 1.100000 180.000 2.0 -af-ak-an-bx 1.100000 180.000 2.0 -ak-ap-ao-bo 1.100000 180.000 2.0 -ao-aq-ap-by 1.100000 180.000 2.0 -ap-av-aq-ay 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -av-ax-aw-cb 1.100000 180.000 2.0 -aq-ax-ay-az 1.100000 180.000 2.0 -ay-bb-az-bo 1.100000 180.000 2.0 -bb-bd-bc-bn 1.100000 180.000 2.0 -bc-bf-bd-cj 1.100000 180.000 2.0 -bd-bg-bf-ck 1.100000 180.000 2.0 -bf-bh-bg-bk 1.100000 180.000 2.0 -bg-bl-bk-bn 1.100000 180.000 2.0 -bc-bk-bn-dc 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.83522 0.11740 -ad 1.86059 0.09880 -ae 1.71069 0.14630 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.79919 0.20420 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.84027 0.15450 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.77130 0.07260 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.77130 0.07260 -bm 1.90689 0.10780 -bn 1.86059 0.09880 -bo 1.89931 0.09410 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 0.62100 0.01000 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265006/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265006/vacuum_stxat.mol2 deleted file mode 100644 index d21fae4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/vacuum_stxat.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.421 4.636 12.315 c3 1 LIG -0.134087 - 2 N1 -1.055 4.183 12.068 ns 1 LIG -0.495264 - 3 C2 -0.578 3.765 10.896 c 1 LIG 0.698230 - 4 O1 -1.261 3.718 9.877 o 1 LIG -0.625504 - 5 C3 0.866 3.371 10.989 ca 1 LIG 0.012906 - 6 C4 1.788 3.808 10.032 ca 1 LIG -0.192553 - 7 C5 3.129 3.450 10.128 ca 1 LIG -0.135265 - 8 C6 3.557 2.628 11.167 ca 1 LIG -0.181782 - 9 C7 2.656 2.156 12.134 ca 1 LIG 0.114669 - 10 C8 1.314 2.558 12.042 ca 1 LIG -0.233384 - 11 C9 3.123 1.241 13.218 cc 1 LIG 0.211185 - 12 C10 4.421 1.304 13.717 cd 1 LIG -0.116436 - 13 N2 4.748 0.492 14.765 na 1 LIG 0.065429 - 14 C11 5.890 0.384 15.504 cc 1 LIG -0.163180 - 15 C12 5.572 -0.509 16.518 cd 1 LIG 0.031124 - 16 N3 4.382 -1.054 16.392 nd 1 LIG -0.516397 - 17 C13 3.833 -0.417 15.325 cc 1 LIG 0.172824 - 18 C14 2.545 -0.469 14.754 cd 1 LIG 0.446201 - 19 N4 1.593 -1.349 15.306 nu 1 LIG -0.567024 - 20 C15 0.222 -1.583 15.089 ca 1 LIG 0.271961 - 21 C16 -0.386 -2.611 15.815 ca 1 LIG -0.225195 - 22 C17 -1.750 -2.867 15.680 ca 1 LIG -0.222277 - 23 C18 -2.526 -2.106 14.805 ca 1 LIG 0.191292 - 24 O2 -3.874 -2.353 14.717 os 1 LIG -0.353422 - 25 C19 -4.255 -3.103 13.571 c3 1 LIG 0.065217 - 26 C20 -1.939 -1.076 14.058 ca 1 LIG 0.201397 - 27 O3 -2.699 -0.305 13.202 os 1 LIG -0.348819 - 28 C21 -2.002 0.675 12.525 c3 1 LIG 0.064556 - 29 C22 -0.566 -0.826 14.211 ca 1 LIG -0.297320 - 30 N5 2.218 0.355 13.719 nc 1 LIG -0.553362 - 31 H1 -2.527 4.917 13.363 h1 1 LIG 0.095839 - 32 H2 -3.119 3.831 12.083 h1 1 LIG 0.095839 - 33 H3 -2.638 5.498 11.684 h1 1 LIG 0.095839 - 34 H4 -0.530 4.238 12.929 hn 1 LIG 0.290017 - 35 H5 1.456 4.435 9.217 ha 1 LIG 0.140182 - 36 H6 3.834 3.794 9.384 ha 1 LIG 0.146769 - 37 H7 4.593 2.331 11.200 ha 1 LIG 0.165817 - 38 H8 0.605 2.213 12.781 ha 1 LIG 0.166421 - 39 H9 5.170 2.003 13.372 h4 1 LIG 0.126268 - 40 H10 6.766 0.974 15.290 h4 1 LIG 0.150835 - 41 H11 6.209 -0.833 17.330 h4 1 LIG 0.148823 - 42 H12 2.025 -1.885 16.048 hn 1 LIG 0.362795 - 43 H13 0.191 -3.210 16.503 ha 1 LIG 0.187255 - 44 H14 -2.210 -3.653 16.261 ha 1 LIG 0.156140 - 45 H15 -4.022 -2.565 12.651 h1 1 LIG 0.055279 - 46 H16 -5.330 -3.285 13.591 h1 1 LIG 0.055279 - 47 H17 -3.749 -4.069 13.548 h1 1 LIG 0.055279 - 48 H18 -2.685 1.226 11.879 h1 1 LIG 0.056114 - 49 H19 -1.222 0.213 11.920 h1 1 LIG 0.056114 - 50 H20 -1.548 1.359 13.242 h1 1 LIG 0.056114 - 51 H21 -0.155 -0.017 13.634 ha 1 LIG 0.151262 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 3 4 2 - 8 3 5 1 - 9 5 6 2 - 10 5 10 1 - 11 6 7 1 - 12 6 35 1 - 13 7 8 2 - 14 7 36 1 - 15 8 9 1 - 16 8 37 1 - 17 9 10 2 - 18 9 11 1 - 19 10 38 1 - 20 11 12 2 - 21 11 30 1 - 22 12 13 1 - 23 12 39 1 - 24 13 14 1 - 25 13 17 1 - 26 14 15 2 - 27 14 40 1 - 28 15 16 1 - 29 15 41 1 - 30 16 17 2 - 31 17 18 1 - 32 18 19 1 - 33 18 30 2 - 34 19 20 1 - 35 19 42 1 - 36 20 21 2 - 37 20 29 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 44 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 1 - 45 25 45 1 - 46 25 46 1 - 47 25 47 1 - 48 26 27 1 - 49 26 29 2 - 50 27 28 1 - 51 28 48 1 - 52 28 49 1 - 53 28 50 1 - 54 29 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265006/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265006/vacuum_sybyl.mol2 deleted file mode 100644 index ef2a214..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265006/vacuum_sybyl.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.421 4.636 12.315 C.aa 1 LIG -0.134087 - 2 N1 -1.055 4.183 12.068 N.ab 1 LIG -0.495264 - 3 C2 -0.578 3.765 10.896 C.ad 1 LIG 0.698230 - 4 O1 -1.261 3.718 9.877 O.ae 1 LIG -0.625504 - 5 C3 0.866 3.371 10.989 C.af 1 LIG 0.012906 - 6 C4 1.788 3.808 10.032 C.ah 1 LIG -0.192553 - 7 C5 3.129 3.450 10.128 C.ai 1 LIG -0.135265 - 8 C6 3.557 2.628 11.167 C.aj 1 LIG -0.181782 - 9 C7 2.656 2.156 12.134 C.ak 1 LIG 0.114669 - 10 C8 1.314 2.558 12.042 C.an 1 LIG -0.233384 - 11 C9 3.123 1.241 13.218 C.ao 1 LIG 0.211185 - 12 C10 4.421 1.304 13.717 C.ap 1 LIG -0.116436 - 13 N2 4.748 0.492 14.765 N.aq 1 LIG 0.065429 - 14 C11 5.890 0.384 15.504 C.av 1 LIG -0.163180 - 15 C12 5.572 -0.509 16.518 C.aw 1 LIG 0.031124 - 16 N3 4.382 -1.054 16.392 N.ax 1 LIG -0.516397 - 17 C13 3.833 -0.417 15.325 C.ay 1 LIG 0.172824 - 18 C14 2.545 -0.469 14.754 C.az 1 LIG 0.446201 - 19 N4 1.593 -1.349 15.306 N.bb 1 LIG -0.567024 - 20 C15 0.222 -1.583 15.089 C.bc 1 LIG 0.271961 - 21 C16 -0.386 -2.611 15.815 C.bd 1 LIG -0.225195 - 22 C17 -1.750 -2.867 15.680 C.bf 1 LIG -0.222277 - 23 C18 -2.526 -2.106 14.805 C.bg 1 LIG 0.191292 - 24 O2 -3.874 -2.353 14.717 O.bh 1 LIG -0.353422 - 25 C19 -4.255 -3.103 13.571 C.bj 1 LIG 0.065217 - 26 C20 -1.939 -1.076 14.058 C.bk 1 LIG 0.201397 - 27 O3 -2.699 -0.305 13.202 O.bl 1 LIG -0.348819 - 28 C21 -2.002 0.675 12.525 C.bm 1 LIG 0.064556 - 29 C22 -0.566 -0.826 14.211 C.bn 1 LIG -0.297320 - 30 N5 2.218 0.355 13.719 N.bo 1 LIG -0.553362 - 31 H1 -2.527 4.917 13.363 H.bp 1 LIG 0.095839 - 32 H2 -3.119 3.831 12.083 H.bq 1 LIG 0.095839 - 33 H3 -2.638 5.498 11.684 H.bs 1 LIG 0.095839 - 34 H4 -0.530 4.238 12.929 H.bt 1 LIG 0.290017 - 35 H5 1.456 4.435 9.217 H.bu 1 LIG 0.140182 - 36 H6 3.834 3.794 9.384 H.bv 1 LIG 0.146769 - 37 H7 4.593 2.331 11.200 H.bw 1 LIG 0.165817 - 38 H8 0.605 2.213 12.781 H.bx 1 LIG 0.166421 - 39 H9 5.170 2.003 13.372 H.by 1 LIG 0.126268 - 40 H10 6.766 0.974 15.290 H.bz 1 LIG 0.150835 - 41 H11 6.209 -0.833 17.330 H.cb 1 LIG 0.148823 - 42 H12 2.025 -1.885 16.048 H.ci 1 LIG 0.362795 - 43 H13 0.191 -3.210 16.503 H.cj 1 LIG 0.187255 - 44 H14 -2.210 -3.653 16.261 H.ck 1 LIG 0.156140 - 45 H15 -4.022 -2.565 12.651 H.cm 1 LIG 0.055279 - 46 H16 -5.330 -3.285 13.591 H.cn 1 LIG 0.055279 - 47 H17 -3.749 -4.069 13.548 H.ct 1 LIG 0.055279 - 48 H18 -2.685 1.226 11.879 H.cw 1 LIG 0.056114 - 49 H19 -1.222 0.213 11.920 H.da 1 LIG 0.056114 - 50 H20 -1.548 1.359 13.242 H.db 1 LIG 0.056114 - 51 H21 -0.155 -0.017 13.634 H.dc 1 LIG 0.151262 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 3 4 2 - 8 3 5 1 - 9 5 6 2 - 10 5 10 1 - 11 6 7 1 - 12 6 35 1 - 13 7 8 2 - 14 7 36 1 - 15 8 9 1 - 16 8 37 1 - 17 9 10 2 - 18 9 11 1 - 19 10 38 1 - 20 11 12 2 - 21 11 30 1 - 22 12 13 1 - 23 12 39 1 - 24 13 14 1 - 25 13 17 1 - 26 14 15 2 - 27 14 40 1 - 28 15 16 1 - 29 15 41 1 - 30 16 17 2 - 31 17 18 1 - 32 18 19 1 - 33 18 30 2 - 34 19 20 1 - 35 19 42 1 - 36 20 21 2 - 37 20 29 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 44 1 - 42 23 24 1 - 43 23 26 1 - 44 24 25 1 - 45 25 45 1 - 46 25 46 1 - 47 25 47 1 - 48 26 27 1 - 49 26 29 2 - 50 27 28 1 - 51 28 48 1 - 52 28 49 1 - 53 28 50 1 - 54 29 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265008/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265008/L1.frcmod deleted file mode 100644 index 040074a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/L1.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of MIASYBOTPYONAA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 18.988 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bg 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 353.600 1.349 -bc-bf 378.600 1.398 -bf-bg 378.600 1.398 -bf-bh 272.700 1.491 -bg-ci 395.700 1.086 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cj 527.300 1.013 -bk-ck 527.300 1.013 -bl-bm 378.600 1.398 -bl-cm 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cn 375.900 1.097 -bo-ct 375.900 1.097 -bo-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cm 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bg 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bg-bf 68.800 120.020 -ay-bg-ci 48.700 119.880 -az-ay-bg 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 89.300 118.960 -bb-bc-bf 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bf-bg 68.800 120.020 -bc-bf-bh 66.400 120.330 -bd-bc-bf 89.300 118.960 -bf-bg-ci 48.700 119.880 -bf-bh-bj 86.200 122.600 -bf-bh-bk 85.400 115.250 -bg-bf-bh 66.400 120.330 -bh-bk-cj 48.700 117.550 -bh-bk-ck 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cm 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cn 62.400 109.780 -bn-bo-ct 62.400 109.780 -bn-bo-cw 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bk-ck 39.000 117.950 -cn-bo-ct 38.800 108.460 -cn-bo-cw 38.800 108.460 -ct-bo-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bg 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bf 1.100000 180.000 2.0 -bc-bg-bf-bh 1.100000 180.000 2.0 -ay-bf-bg-ci 1.100000 180.000 2.0 -bf-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cm 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.70288 0.08320 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265008/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265008/L1.mol2 deleted file mode 100644 index 228c006..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/L1.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -L1 -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L1 0.062956 - 2 O1 -3.874 -2.353 14.717 ab 1 L1 -0.353760 - 3 C2 -2.526 -2.106 14.805 ad 1 L1 0.192976 - 4 C3 -1.750 -2.867 15.680 ae 1 L1 -0.221067 - 5 C4 -0.386 -2.611 15.815 af 1 L1 -0.224452 - 6 C5 0.222 -1.583 15.089 ah 1 L1 0.269179 - 7 N1 1.593 -1.349 15.306 ai 1 L1 -0.564158 - 8 C6 2.545 -0.469 14.754 aj 1 L1 0.446649 - 9 N2 2.218 0.355 13.719 ak 1 L1 -0.550351 - 10 C7 3.123 1.241 13.218 an 1 L1 0.210546 - 11 C8 4.421 1.304 13.717 ao 1 L1 -0.117122 - 12 N3 4.748 0.492 14.765 ap 1 L1 0.064418 - 13 C9 5.890 0.384 15.504 aq 1 L1 -0.163640 - 14 C10 5.572 -0.509 16.518 av 1 L1 0.031056 - 15 N4 4.382 -1.054 16.392 aw 1 L1 -0.512677 - 16 C11 3.833 -0.417 15.325 ax 1 L1 0.173883 - 17 C12 2.656 2.156 12.134 ay 1 L1 0.112774 - 18 C13 3.557 2.628 11.167 az 1 L1 -0.189700 - 19 C14 3.129 3.450 10.128 bb 1 L1 -0.205800 - 20 C15 1.788 3.808 10.032 bc 1 L1 0.161313 - 21 F1 1.375 4.594 9.011 bd 1 L1 -0.174621 - 22 C16 0.866 3.371 10.989 bf 1 L1 -0.052046 - 23 C17 1.314 2.558 12.042 bg 1 L1 -0.228426 - 24 C18 -0.577 3.769 10.888 bh 1 L1 0.755704 - 25 O2 -1.445 3.142 10.289 bj 1 L1 -0.630404 - 26 N5 -0.823 4.908 11.537 bk 1 L1 -0.925783 - 27 C19 -0.566 -0.826 14.211 bl 1 L1 -0.297538 - 28 C20 -1.939 -1.076 14.058 bm 1 L1 0.200266 - 29 O3 -2.700 -0.305 13.202 bn 1 L1 -0.349902 - 30 C21 -2.003 0.675 12.525 bo 1 L1 0.065149 - 31 H1 -5.328 -3.295 13.598 bp 1 L1 0.057540 - 32 H2 -3.740 -4.064 13.541 bq 1 L1 0.057540 - 33 H3 -4.033 -2.559 12.651 bs 1 L1 0.057540 - 34 H4 -2.210 -3.653 16.261 bt 1 L1 0.176029 - 35 H5 0.191 -3.210 16.503 bu 1 L1 0.192625 - 36 H6 2.024 -1.886 16.048 bv 1 L1 0.361426 - 37 H7 5.172 2.002 13.373 bw 1 L1 0.121239 - 38 H8 6.766 0.973 15.290 bx 1 L1 0.149590 - 39 H9 6.209 -0.833 17.330 by 1 L1 0.150013 - 40 H10 4.594 2.332 11.200 bz 1 L1 0.155696 - 41 H11 3.829 3.797 9.382 cb 1 L1 0.168201 - 42 H12 0.605 2.213 12.780 ci 1 L1 0.214453 - 43 H13 -1.722 5.363 11.602 cj 1 L1 0.419457 - 44 H14 -0.140 5.455 12.041 ck 1 L1 0.419457 - 45 H15 -0.155 -0.017 13.634 cm 1 L1 0.148431 - 46 H16 -2.687 1.225 11.879 cn 1 L1 0.055113 - 47 H17 -1.223 0.213 11.919 ct 1 L1 0.055113 - 48 H18 -1.550 1.359 13.242 cw 1 L1 0.055113 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 22 23 2 - 39 22 24 1 - 40 23 42 1 - 41 24 25 2 - 42 24 26 1 - 43 26 43 1 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265008/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265008/L2.frcmod deleted file mode 100644 index 040074a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/L2.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of MIASYBOTPYONAA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 18.988 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bg 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 353.600 1.349 -bc-bf 378.600 1.398 -bf-bg 378.600 1.398 -bf-bh 272.700 1.491 -bg-ci 395.700 1.086 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cj 527.300 1.013 -bk-ck 527.300 1.013 -bl-bm 378.600 1.398 -bl-cm 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cn 375.900 1.097 -bo-ct 375.900 1.097 -bo-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cm 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bg 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bg-bf 68.800 120.020 -ay-bg-ci 48.700 119.880 -az-ay-bg 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 89.300 118.960 -bb-bc-bf 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bf-bg 68.800 120.020 -bc-bf-bh 66.400 120.330 -bd-bc-bf 89.300 118.960 -bf-bg-ci 48.700 119.880 -bf-bh-bj 86.200 122.600 -bf-bh-bk 85.400 115.250 -bg-bf-bh 66.400 120.330 -bh-bk-cj 48.700 117.550 -bh-bk-ck 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cm 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cn 62.400 109.780 -bn-bo-ct 62.400 109.780 -bn-bo-cw 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bk-ck 39.000 117.950 -cn-bo-ct 38.800 108.460 -cn-bo-cw 38.800 108.460 -ct-bo-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bg 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bf 1.100000 180.000 2.0 -bc-bg-bf-bh 1.100000 180.000 2.0 -ay-bf-bg-ci 1.100000 180.000 2.0 -bf-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cm 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.70288 0.08320 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265008/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265008/L2.mol2 deleted file mode 100644 index 1448f14..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/L2.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -L2 -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L2 0.062956 - 2 O1 -3.874 -2.353 14.717 ab 1 L2 -0.353760 - 3 C2 -2.526 -2.106 14.805 ad 1 L2 0.192976 - 4 C3 -1.750 -2.867 15.680 ae 1 L2 -0.221067 - 5 C4 -0.386 -2.611 15.815 af 1 L2 -0.224452 - 6 C5 0.222 -1.583 15.089 ah 1 L2 0.269179 - 7 N1 1.593 -1.349 15.306 ai 1 L2 -0.564158 - 8 C6 2.545 -0.469 14.754 aj 1 L2 0.446649 - 9 N2 2.218 0.355 13.719 ak 1 L2 -0.550351 - 10 C7 3.123 1.241 13.218 an 1 L2 0.210546 - 11 C8 4.421 1.304 13.717 ao 1 L2 -0.117122 - 12 N3 4.748 0.492 14.765 ap 1 L2 0.064418 - 13 C9 5.890 0.384 15.504 aq 1 L2 -0.163640 - 14 C10 5.572 -0.509 16.518 av 1 L2 0.031056 - 15 N4 4.382 -1.054 16.392 aw 1 L2 -0.512677 - 16 C11 3.833 -0.417 15.325 ax 1 L2 0.173883 - 17 C12 2.656 2.156 12.134 ay 1 L2 0.112774 - 18 C13 3.557 2.628 11.167 az 1 L2 -0.189700 - 19 C14 3.129 3.450 10.128 bb 1 L2 -0.205800 - 20 C15 1.788 3.808 10.032 bc 1 L2 0.161313 - 21 F1 1.375 4.594 9.011 bd 1 L2 -0.174621 - 22 C16 0.866 3.371 10.989 bf 1 L2 -0.052046 - 23 C17 1.314 2.558 12.042 bg 1 L2 -0.228426 - 24 C18 -0.577 3.769 10.888 bh 1 L2 0.755704 - 25 O2 -1.445 3.142 10.289 bj 1 L2 -0.630404 - 26 N5 -0.823 4.908 11.537 bk 1 L2 -0.925783 - 27 C19 -0.566 -0.826 14.211 bl 1 L2 -0.297538 - 28 C20 -1.939 -1.076 14.058 bm 1 L2 0.200266 - 29 O3 -2.700 -0.305 13.202 bn 1 L2 -0.349902 - 30 C21 -2.003 0.675 12.525 bo 1 L2 0.065149 - 31 H1 -5.328 -3.295 13.598 bp 1 L2 0.057540 - 32 H2 -3.740 -4.064 13.541 bq 1 L2 0.057540 - 33 H3 -4.033 -2.559 12.651 bs 1 L2 0.057540 - 34 H4 -2.210 -3.653 16.261 bt 1 L2 0.176029 - 35 H5 0.191 -3.210 16.503 bu 1 L2 0.192625 - 36 H6 2.024 -1.886 16.048 bv 1 L2 0.361426 - 37 H7 5.172 2.002 13.373 bw 1 L2 0.121239 - 38 H8 6.766 0.973 15.290 bx 1 L2 0.149590 - 39 H9 6.209 -0.833 17.330 by 1 L2 0.150013 - 40 H10 4.594 2.332 11.200 bz 1 L2 0.155696 - 41 H11 3.829 3.797 9.382 cb 1 L2 0.168201 - 42 H12 0.605 2.213 12.780 ci 1 L2 0.214453 - 43 H13 -1.722 5.363 11.602 cj 1 L2 0.419457 - 44 H14 -0.140 5.455 12.041 ck 1 L2 0.419457 - 45 H15 -0.155 -0.017 13.634 cm 1 L2 0.148431 - 46 H16 -2.687 1.225 11.879 cn 1 L2 0.055113 - 47 H17 -1.223 0.213 11.919 ct 1 L2 0.055113 - 48 H18 -1.550 1.359 13.242 cw 1 L2 0.055113 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 22 23 2 - 39 22 24 1 - 40 23 42 1 - 41 24 25 2 - 42 24 26 1 - 43 26 43 1 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265008/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265008/leaprc_header deleted file mode 100644 index 5876fd0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/leaprc_header +++ /dev/null @@ -1,51 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "F" "sp3" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "O" "sp2" } - { "bk" "N" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265008/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265008/ligand.ac deleted file mode 100644 index d67572d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/ligand.ac +++ /dev/null @@ -1,101 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H18 C21 N5 O3 F1 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 F1 MOL 1 1.375 4.594 9.011 0.000000 f -ATOM 22 C16 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 23 C17 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 24 C18 MOL 1 -0.577 3.769 10.888 0.000000 c -ATOM 25 O2 MOL 1 -1.445 3.142 10.289 0.000000 o -ATOM 26 N5 MOL 1 -0.823 4.908 11.537 0.000000 nt -ATOM 27 C19 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 28 C20 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 29 O3 MOL 1 -2.700 -0.305 13.202 0.000000 os -ATOM 30 C21 MOL 1 -2.003 0.675 12.525 0.000000 c3 -ATOM 31 H1 MOL 1 -5.328 -3.295 13.598 0.000000 h1 -ATOM 32 H2 MOL 1 -3.740 -4.064 13.541 0.000000 h1 -ATOM 33 H3 MOL 1 -4.033 -2.559 12.651 0.000000 h1 -ATOM 34 H4 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 35 H5 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 36 H6 MOL 1 2.024 -1.886 16.048 0.000000 hn -ATOM 37 H7 MOL 1 5.172 2.002 13.373 0.000000 h4 -ATOM 38 H8 MOL 1 6.766 0.973 15.290 0.000000 h4 -ATOM 39 H9 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 40 H10 MOL 1 4.594 2.332 11.200 0.000000 ha -ATOM 41 H11 MOL 1 3.829 3.797 9.382 0.000000 ha -ATOM 42 H12 MOL 1 0.605 2.213 12.780 0.000000 ha -ATOM 43 H13 MOL 1 -1.722 5.363 11.602 0.000000 hn -ATOM 44 H14 MOL 1 -0.140 5.455 12.041 0.000000 hn -ATOM 45 H15 MOL 1 -0.155 -0.017 13.634 0.000000 ha -ATOM 46 H16 MOL 1 -2.687 1.225 11.879 0.000000 h1 -ATOM 47 H17 MOL 1 -1.223 0.213 11.919 0.000000 h1 -ATOM 48 H18 MOL 1 -1.550 1.359 13.242 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 28 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 34 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 35 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 27 8 C5 C19 -BOND 14 7 8 1 N1 C6 -BOND 15 7 36 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 37 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 38 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 39 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 23 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 40 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 41 1 C14 H11 -BOND 36 20 21 1 C15 F1 -BOND 37 20 22 8 C15 C16 -BOND 38 22 23 7 C16 C17 -BOND 39 22 24 1 C16 C18 -BOND 40 23 42 1 C17 H12 -BOND 41 24 25 2 C18 O2 -BOND 42 24 26 1 C18 N5 -BOND 43 26 43 1 N5 H13 -BOND 44 26 44 1 N5 H14 -BOND 45 27 28 7 C19 C20 -BOND 46 27 45 1 C19 H15 -BOND 47 28 29 1 C20 O3 -BOND 48 29 30 1 O3 C21 -BOND 49 30 46 1 C21 H16 -BOND 50 30 47 1 C21 H17 -BOND 51 30 48 1 C21 H18 diff --git a/atm/syk/input/forcefield/CHEMBL3265008/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265008/ligand.stxff deleted file mode 100644 index 9c6a702..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/ligand.stxff +++ /dev/null @@ -1,150 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265008/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265008/vacuum.frcmod deleted file mode 100644 index 040074a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/vacuum.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of MIASYBOTPYONAA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 18.988 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bg 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 353.600 1.349 -bc-bf 378.600 1.398 -bf-bg 378.600 1.398 -bf-bh 272.700 1.491 -bg-ci 395.700 1.086 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cj 527.300 1.013 -bk-ck 527.300 1.013 -bl-bm 378.600 1.398 -bl-cm 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cn 375.900 1.097 -bo-ct 375.900 1.097 -bo-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cm 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bg 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bg-bf 68.800 120.020 -ay-bg-ci 48.700 119.880 -az-ay-bg 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 89.300 118.960 -bb-bc-bf 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bf-bg 68.800 120.020 -bc-bf-bh 66.400 120.330 -bd-bc-bf 89.300 118.960 -bf-bg-ci 48.700 119.880 -bf-bh-bj 86.200 122.600 -bf-bh-bk 85.400 115.250 -bg-bf-bh 66.400 120.330 -bh-bk-cj 48.700 117.550 -bh-bk-ck 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cm 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cn 62.400 109.780 -bn-bo-ct 62.400 109.780 -bn-bo-cw 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bk-ck 39.000 117.950 -cn-bo-ct 38.800 108.460 -cn-bo-cw 38.800 108.460 -ct-bo-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bg 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bf 1.100000 180.000 2.0 -bc-bg-bf-bh 1.100000 180.000 2.0 -ay-bf-bg-ci 1.100000 180.000 2.0 -bf-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cm 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.70288 0.08320 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265008/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265008/vacuum.mol2 deleted file mode 100644 index 3a4ba09..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/vacuum.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.062956 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.353760 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.192976 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.221067 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.224452 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.269179 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.564158 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.446649 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.550351 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.210546 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.117122 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.064418 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.163640 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.031056 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.512677 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.173883 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.112774 - 18 C13 3.557 2.628 11.167 az 1 LIG -0.189700 - 19 C14 3.129 3.450 10.128 bb 1 LIG -0.205800 - 20 C15 1.788 3.808 10.032 bc 1 LIG 0.161313 - 21 F1 1.375 4.594 9.011 bd 1 LIG -0.174621 - 22 C16 0.866 3.371 10.989 bf 1 LIG -0.052046 - 23 C17 1.314 2.558 12.042 bg 1 LIG -0.228426 - 24 C18 -0.577 3.769 10.888 bh 1 LIG 0.755704 - 25 O2 -1.445 3.142 10.289 bj 1 LIG -0.630404 - 26 N5 -0.823 4.908 11.537 bk 1 LIG -0.925783 - 27 C19 -0.566 -0.826 14.211 bl 1 LIG -0.297538 - 28 C20 -1.939 -1.076 14.058 bm 1 LIG 0.200266 - 29 O3 -2.700 -0.305 13.202 bn 1 LIG -0.349902 - 30 C21 -2.003 0.675 12.525 bo 1 LIG 0.065149 - 31 H1 -5.328 -3.295 13.598 bp 1 LIG 0.057540 - 32 H2 -3.740 -4.064 13.541 bq 1 LIG 0.057540 - 33 H3 -4.033 -2.559 12.651 bs 1 LIG 0.057540 - 34 H4 -2.210 -3.653 16.261 bt 1 LIG 0.176029 - 35 H5 0.191 -3.210 16.503 bu 1 LIG 0.192625 - 36 H6 2.024 -1.886 16.048 bv 1 LIG 0.361426 - 37 H7 5.172 2.002 13.373 bw 1 LIG 0.121239 - 38 H8 6.766 0.973 15.290 bx 1 LIG 0.149590 - 39 H9 6.209 -0.833 17.330 by 1 LIG 0.150013 - 40 H10 4.594 2.332 11.200 bz 1 LIG 0.155696 - 41 H11 3.829 3.797 9.382 cb 1 LIG 0.168201 - 42 H12 0.605 2.213 12.780 ci 1 LIG 0.214453 - 43 H13 -1.722 5.363 11.602 cj 1 LIG 0.419457 - 44 H14 -0.140 5.455 12.041 ck 1 LIG 0.419457 - 45 H15 -0.155 -0.017 13.634 cm 1 LIG 0.148431 - 46 H16 -2.687 1.225 11.879 cn 1 LIG 0.055113 - 47 H17 -1.223 0.213 11.919 ct 1 LIG 0.055113 - 48 H18 -1.550 1.359 13.242 cw 1 LIG 0.055113 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 22 23 2 - 39 22 24 1 - 40 23 42 1 - 41 24 25 2 - 42 24 26 1 - 43 26 43 1 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265008/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265008/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265008/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265008/vacuum_gaff.frcmod deleted file mode 100644 index 040074a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/vacuum_gaff.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of MIASYBOTPYONAA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 18.988 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bg 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 353.600 1.349 -bc-bf 378.600 1.398 -bf-bg 378.600 1.398 -bf-bh 272.700 1.491 -bg-ci 395.700 1.086 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cj 527.300 1.013 -bk-ck 527.300 1.013 -bl-bm 378.600 1.398 -bl-cm 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cn 375.900 1.097 -bo-ct 375.900 1.097 -bo-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cm 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bg 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bg-bf 68.800 120.020 -ay-bg-ci 48.700 119.880 -az-ay-bg 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 89.300 118.960 -bb-bc-bf 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bf-bg 68.800 120.020 -bc-bf-bh 66.400 120.330 -bd-bc-bf 89.300 118.960 -bf-bg-ci 48.700 119.880 -bf-bh-bj 86.200 122.600 -bf-bh-bk 85.400 115.250 -bg-bf-bh 66.400 120.330 -bh-bk-cj 48.700 117.550 -bh-bk-ck 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cm 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cn 62.400 109.780 -bn-bo-ct 62.400 109.780 -bn-bo-cw 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bk-ck 39.000 117.950 -cn-bo-ct 38.800 108.460 -cn-bo-cw 38.800 108.460 -ct-bo-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bg 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bf 1.100000 180.000 2.0 -bc-bg-bf-bh 1.100000 180.000 2.0 -ay-bf-bg-ci 1.100000 180.000 2.0 -bf-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cm 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.70288 0.08320 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265008/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265008/vacuum_stxat.mol2 deleted file mode 100644 index c58b417..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/vacuum_stxat.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.062956 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.353760 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.192976 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.221067 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.224452 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.269179 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.564158 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.446649 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.550351 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.210546 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.117122 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.064418 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.163640 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.031056 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.512677 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.173883 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.112774 - 18 C13 3.557 2.628 11.167 ca 1 LIG -0.189700 - 19 C14 3.129 3.450 10.128 ca 1 LIG -0.205800 - 20 C15 1.788 3.808 10.032 ca 1 LIG 0.161313 - 21 F1 1.375 4.594 9.011 f 1 LIG -0.174621 - 22 C16 0.866 3.371 10.989 ca 1 LIG -0.052046 - 23 C17 1.314 2.558 12.042 ca 1 LIG -0.228426 - 24 C18 -0.577 3.769 10.888 c 1 LIG 0.755704 - 25 O2 -1.445 3.142 10.289 o 1 LIG -0.630404 - 26 N5 -0.823 4.908 11.537 nt 1 LIG -0.925783 - 27 C19 -0.566 -0.826 14.211 ca 1 LIG -0.297538 - 28 C20 -1.939 -1.076 14.058 ca 1 LIG 0.200266 - 29 O3 -2.700 -0.305 13.202 os 1 LIG -0.349902 - 30 C21 -2.003 0.675 12.525 c3 1 LIG 0.065149 - 31 H1 -5.328 -3.295 13.598 h1 1 LIG 0.057540 - 32 H2 -3.740 -4.064 13.541 h1 1 LIG 0.057540 - 33 H3 -4.033 -2.559 12.651 h1 1 LIG 0.057540 - 34 H4 -2.210 -3.653 16.261 ha 1 LIG 0.176029 - 35 H5 0.191 -3.210 16.503 ha 1 LIG 0.192625 - 36 H6 2.024 -1.886 16.048 hn 1 LIG 0.361426 - 37 H7 5.172 2.002 13.373 h4 1 LIG 0.121239 - 38 H8 6.766 0.973 15.290 h4 1 LIG 0.149590 - 39 H9 6.209 -0.833 17.330 h4 1 LIG 0.150013 - 40 H10 4.594 2.332 11.200 ha 1 LIG 0.155696 - 41 H11 3.829 3.797 9.382 ha 1 LIG 0.168201 - 42 H12 0.605 2.213 12.780 ha 1 LIG 0.214453 - 43 H13 -1.722 5.363 11.602 hn 1 LIG 0.419457 - 44 H14 -0.140 5.455 12.041 hn 1 LIG 0.419457 - 45 H15 -0.155 -0.017 13.634 ha 1 LIG 0.148431 - 46 H16 -2.687 1.225 11.879 h1 1 LIG 0.055113 - 47 H17 -1.223 0.213 11.919 h1 1 LIG 0.055113 - 48 H18 -1.550 1.359 13.242 h1 1 LIG 0.055113 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 22 23 2 - 39 22 24 1 - 40 23 42 1 - 41 24 25 2 - 42 24 26 1 - 43 26 43 1 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265008/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265008/vacuum_sybyl.mol2 deleted file mode 100644 index a6b1c61..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265008/vacuum_sybyl.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.062956 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.353760 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.192976 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.221067 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.224452 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.269179 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.564158 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.446649 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.550351 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.210546 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.117122 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.064418 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.163640 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.031056 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.512677 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.173883 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.112774 - 18 C13 3.557 2.628 11.167 C.az 1 LIG -0.189700 - 19 C14 3.129 3.450 10.128 C.bb 1 LIG -0.205800 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG 0.161313 - 21 F1 1.375 4.594 9.011 F.bd 1 LIG -0.174621 - 22 C16 0.866 3.371 10.989 C.bf 1 LIG -0.052046 - 23 C17 1.314 2.558 12.042 C.bg 1 LIG -0.228426 - 24 C18 -0.577 3.769 10.888 C.bh 1 LIG 0.755704 - 25 O2 -1.445 3.142 10.289 O.bj 1 LIG -0.630404 - 26 N5 -0.823 4.908 11.537 N.bk 1 LIG -0.925783 - 27 C19 -0.566 -0.826 14.211 C.bl 1 LIG -0.297538 - 28 C20 -1.939 -1.076 14.058 C.bm 1 LIG 0.200266 - 29 O3 -2.700 -0.305 13.202 O.bn 1 LIG -0.349902 - 30 C21 -2.003 0.675 12.525 C.bo 1 LIG 0.065149 - 31 H1 -5.328 -3.295 13.598 H.bp 1 LIG 0.057540 - 32 H2 -3.740 -4.064 13.541 H.bq 1 LIG 0.057540 - 33 H3 -4.033 -2.559 12.651 H.bs 1 LIG 0.057540 - 34 H4 -2.210 -3.653 16.261 H.bt 1 LIG 0.176029 - 35 H5 0.191 -3.210 16.503 H.bu 1 LIG 0.192625 - 36 H6 2.024 -1.886 16.048 H.bv 1 LIG 0.361426 - 37 H7 5.172 2.002 13.373 H.bw 1 LIG 0.121239 - 38 H8 6.766 0.973 15.290 H.bx 1 LIG 0.149590 - 39 H9 6.209 -0.833 17.330 H.by 1 LIG 0.150013 - 40 H10 4.594 2.332 11.200 H.bz 1 LIG 0.155696 - 41 H11 3.829 3.797 9.382 H.cb 1 LIG 0.168201 - 42 H12 0.605 2.213 12.780 H.ci 1 LIG 0.214453 - 43 H13 -1.722 5.363 11.602 H.cj 1 LIG 0.419457 - 44 H14 -0.140 5.455 12.041 H.ck 1 LIG 0.419457 - 45 H15 -0.155 -0.017 13.634 H.cm 1 LIG 0.148431 - 46 H16 -2.687 1.225 11.879 H.cn 1 LIG 0.055113 - 47 H17 -1.223 0.213 11.919 H.ct 1 LIG 0.055113 - 48 H18 -1.550 1.359 13.242 H.cw 1 LIG 0.055113 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 22 23 2 - 39 22 24 1 - 40 23 42 1 - 41 24 25 2 - 42 24 26 1 - 43 26 43 1 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265009/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265009/L1.frcmod deleted file mode 100644 index ec46ebd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/L1.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of JRJFRHPDXVGXKH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bg 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 250.300 1.516 -bc-bf 378.600 1.398 -bd-ci 375.900 1.097 -bd-cj 375.900 1.097 -bd-ck 375.900 1.097 -bf-bg 378.600 1.398 -bf-bh 272.700 1.491 -bg-cm 395.700 1.086 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bg 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bg-bf 68.800 120.020 -ay-bg-cm 48.700 119.880 -az-ay-bg 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 65.600 120.770 -bb-bc-bf 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-ci 47.300 110.470 -bc-bd-cj 47.300 110.470 -bc-bd-ck 47.300 110.470 -bc-bf-bg 68.800 120.020 -bc-bf-bh 66.400 120.330 -bd-bc-bf 65.600 120.770 -bf-bg-cm 48.700 119.880 -bf-bh-bj 86.200 122.600 -bf-bh-bk 85.400 115.250 -bg-bf-bh 66.400 120.330 -bh-bk-cn 48.700 117.550 -bh-bk-ct 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bd-cj 39.000 107.580 -ci-bd-ck 39.000 107.580 -cj-bd-ck 39.000 107.580 -cn-bk-ct 39.000 117.950 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bg 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bf 1.100000 180.000 2.0 -bc-bg-bf-bh 1.100000 180.000 2.0 -ay-bf-bg-cm 1.100000 180.000 2.0 -bf-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.90689 0.10780 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 0.62100 0.01000 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265009/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265009/L1.mol2 deleted file mode 100644 index ee9a384..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/L1.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -L1 -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L1 0.065353 - 2 O1 -3.874 -2.353 14.717 ab 1 L1 -0.352740 - 3 C2 -2.526 -2.106 14.805 ad 1 L1 0.191264 - 4 C3 -1.750 -2.867 15.680 ae 1 L1 -0.222573 - 5 C4 -0.386 -2.611 15.815 af 1 L1 -0.223841 - 6 C5 0.222 -1.583 15.089 ah 1 L1 0.272179 - 7 N1 1.593 -1.349 15.306 ai 1 L1 -0.566420 - 8 C6 2.545 -0.469 14.754 aj 1 L1 0.446422 - 9 N2 2.218 0.355 13.719 ak 1 L1 -0.555035 - 10 C7 3.123 1.241 13.218 an 1 L1 0.210548 - 11 C8 4.421 1.304 13.717 ao 1 L1 -0.119325 - 12 N3 4.748 0.492 14.765 ap 1 L1 0.062883 - 13 C9 5.890 0.384 15.504 aq 1 L1 -0.164170 - 14 C10 5.572 -0.509 16.518 av 1 L1 0.030919 - 15 N4 4.382 -1.054 16.392 aw 1 L1 -0.515328 - 16 C11 3.833 -0.417 15.325 ax 1 L1 0.172672 - 17 C12 2.656 2.156 12.134 ay 1 L1 0.106899 - 18 C13 3.557 2.628 11.167 az 1 L1 -0.185505 - 19 C14 3.129 3.450 10.128 bb 1 L1 -0.197061 - 20 C15 1.788 3.808 10.032 bc 1 L1 0.110780 - 21 C16 1.328 4.678 8.900 bd 1 L1 -0.250903 - 22 C17 0.866 3.371 10.989 bf 1 L1 -0.046514 - 23 C18 1.314 2.558 12.042 bg 1 L1 -0.248875 - 24 C19 -0.578 3.765 10.896 bh 1 L1 0.756445 - 25 O2 -1.447 3.136 10.299 bj 1 L1 -0.621262 - 26 N5 -0.825 4.902 11.546 bk 1 L1 -0.924105 - 27 C20 -0.566 -0.826 14.211 bl 1 L1 -0.299655 - 28 C21 -1.939 -1.076 14.058 bm 1 L1 0.202275 - 29 O3 -2.699 -0.305 13.202 bn 1 L1 -0.347590 - 30 C22 -2.002 0.675 12.525 bo 1 L1 0.061091 - 31 H1 -3.757 -4.073 13.554 bp 1 L1 0.055001 - 32 H2 -4.013 -2.570 12.650 bq 1 L1 0.055001 - 33 H3 -5.331 -3.276 13.586 bs 1 L1 0.055001 - 34 H4 -2.210 -3.653 16.261 bt 1 L1 0.154740 - 35 H5 0.191 -3.210 16.503 bu 1 L1 0.143934 - 36 H6 2.025 -1.885 16.048 bv 1 L1 0.364213 - 37 H7 5.170 2.003 13.372 bw 1 L1 0.115978 - 38 H8 6.766 0.974 15.290 bx 1 L1 0.147669 - 39 H9 6.209 -0.833 17.330 by 1 L1 0.148699 - 40 H10 4.593 2.331 11.200 bz 1 L1 0.158765 - 41 H11 3.834 3.794 9.384 cb 1 L1 0.150739 - 42 H12 0.255 4.852 8.989 ci 1 L1 0.092956 - 43 H13 1.539 4.184 7.952 cj 1 L1 0.092956 - 44 H14 1.855 5.632 8.938 ck 1 L1 0.092956 - 45 H15 0.605 2.213 12.781 cm 1 L1 0.139441 - 46 H16 -1.725 5.354 11.616 cn 1 L1 0.405754 - 47 H17 -0.142 5.451 12.049 ct 1 L1 0.405754 - 48 H18 -0.155 -0.017 13.634 cw 1 L1 0.196268 - 49 H19 -2.685 1.226 11.879 da 1 L1 0.058450 - 50 H20 -1.222 0.213 11.920 db 1 L1 0.058450 - 51 H21 -1.548 1.359 13.242 dc 1 L1 0.058450 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 21 42 1 - 39 21 43 1 - 40 21 44 1 - 41 22 23 2 - 42 22 24 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265009/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265009/L2.frcmod deleted file mode 100644 index ec46ebd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/L2.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of JRJFRHPDXVGXKH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bg 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 250.300 1.516 -bc-bf 378.600 1.398 -bd-ci 375.900 1.097 -bd-cj 375.900 1.097 -bd-ck 375.900 1.097 -bf-bg 378.600 1.398 -bf-bh 272.700 1.491 -bg-cm 395.700 1.086 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 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SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.522000 180.000 2.0 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180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bg 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bf 1.100000 180.000 2.0 -bc-bg-bf-bh 1.100000 180.000 2.0 -ay-bf-bg-cm 1.100000 180.000 2.0 -bf-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 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-0.578 3.765 10.896 bh 1 L2 0.756445 - 25 O2 -1.447 3.136 10.299 bj 1 L2 -0.621262 - 26 N5 -0.825 4.902 11.546 bk 1 L2 -0.924105 - 27 C20 -0.566 -0.826 14.211 bl 1 L2 -0.299655 - 28 C21 -1.939 -1.076 14.058 bm 1 L2 0.202275 - 29 O3 -2.699 -0.305 13.202 bn 1 L2 -0.347590 - 30 C22 -2.002 0.675 12.525 bo 1 L2 0.061091 - 31 H1 -3.757 -4.073 13.554 bp 1 L2 0.055001 - 32 H2 -4.013 -2.570 12.650 bq 1 L2 0.055001 - 33 H3 -5.331 -3.276 13.586 bs 1 L2 0.055001 - 34 H4 -2.210 -3.653 16.261 bt 1 L2 0.154740 - 35 H5 0.191 -3.210 16.503 bu 1 L2 0.143934 - 36 H6 2.025 -1.885 16.048 bv 1 L2 0.364213 - 37 H7 5.170 2.003 13.372 bw 1 L2 0.115978 - 38 H8 6.766 0.974 15.290 bx 1 L2 0.147669 - 39 H9 6.209 -0.833 17.330 by 1 L2 0.148699 - 40 H10 4.593 2.331 11.200 bz 1 L2 0.158765 - 41 H11 3.834 3.794 9.384 cb 1 L2 0.150739 - 42 H12 0.255 4.852 8.989 ci 1 L2 0.092956 - 43 H13 1.539 4.184 7.952 cj 1 L2 0.092956 - 44 H14 1.855 5.632 8.938 ck 1 L2 0.092956 - 45 H15 0.605 2.213 12.781 cm 1 L2 0.139441 - 46 H16 -1.725 5.354 11.616 cn 1 L2 0.405754 - 47 H17 -0.142 5.451 12.049 ct 1 L2 0.405754 - 48 H18 -0.155 -0.017 13.634 cw 1 L2 0.196268 - 49 H19 -2.685 1.226 11.879 da 1 L2 0.058450 - 50 H20 -1.222 0.213 11.920 db 1 L2 0.058450 - 51 H21 -1.548 1.359 13.242 dc 1 L2 0.058450 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 21 42 1 - 39 21 43 1 - 40 21 44 1 - 41 22 23 2 - 42 22 24 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265009/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265009/leaprc_header deleted file mode 100644 index 5bfea7b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/leaprc_header +++ /dev/null @@ -1,54 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp3" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "O" "sp2" } - { "bk" "N" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265009/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265009/ligand.ac deleted file mode 100644 index f1feafc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/ligand.ac +++ /dev/null @@ -1,107 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O3 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 C16 MOL 1 1.328 4.678 8.900 0.000000 c3 -ATOM 22 C17 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 23 C18 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 24 C19 MOL 1 -0.578 3.765 10.896 0.000000 c -ATOM 25 O2 MOL 1 -1.447 3.136 10.299 0.000000 o -ATOM 26 N5 MOL 1 -0.825 4.902 11.546 0.000000 nt -ATOM 27 C20 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 28 C21 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 29 O3 MOL 1 -2.699 -0.305 13.202 0.000000 os -ATOM 30 C22 MOL 1 -2.002 0.675 12.525 0.000000 c3 -ATOM 31 H1 MOL 1 -3.757 -4.073 13.554 0.000000 h1 -ATOM 32 H2 MOL 1 -4.013 -2.570 12.650 0.000000 h1 -ATOM 33 H3 MOL 1 -5.331 -3.276 13.586 0.000000 h1 -ATOM 34 H4 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 35 H5 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 36 H6 MOL 1 2.025 -1.885 16.048 0.000000 hn -ATOM 37 H7 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 38 H8 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 39 H9 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 40 H10 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 41 H11 MOL 1 3.834 3.794 9.384 0.000000 ha -ATOM 42 H12 MOL 1 0.255 4.852 8.989 0.000000 hc -ATOM 43 H13 MOL 1 1.539 4.184 7.952 0.000000 hc -ATOM 44 H14 MOL 1 1.855 5.632 8.938 0.000000 hc -ATOM 45 H15 MOL 1 0.605 2.213 12.781 0.000000 ha -ATOM 46 H16 MOL 1 -1.725 5.354 11.616 0.000000 hn -ATOM 47 H17 MOL 1 -0.142 5.451 12.049 0.000000 hn -ATOM 48 H18 MOL 1 -0.155 -0.017 13.634 0.000000 ha -ATOM 49 H19 MOL 1 -2.685 1.226 11.879 0.000000 h1 -ATOM 50 H20 MOL 1 -1.222 0.213 11.920 0.000000 h1 -ATOM 51 H21 MOL 1 -1.548 1.359 13.242 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 28 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 34 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 35 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 27 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 36 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 37 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 38 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 39 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 23 8 C12 C18 -BOND 32 18 19 8 C13 C14 -BOND 33 18 40 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 41 1 C14 H11 -BOND 36 20 21 1 C15 C16 -BOND 37 20 22 8 C15 C17 -BOND 38 21 42 1 C16 H12 -BOND 39 21 43 1 C16 H13 -BOND 40 21 44 1 C16 H14 -BOND 41 22 23 7 C17 C18 -BOND 42 22 24 1 C17 C19 -BOND 43 23 45 1 C18 H15 -BOND 44 24 25 2 C19 O2 -BOND 45 24 26 1 C19 N5 -BOND 46 26 46 1 N5 H16 -BOND 47 26 47 1 N5 H17 -BOND 48 27 28 7 C20 C21 -BOND 49 27 48 1 C20 H18 -BOND 50 28 29 1 C21 O3 -BOND 51 29 30 1 O3 C22 -BOND 52 30 49 1 C22 H19 -BOND 53 30 50 1 C22 H20 -BOND 54 30 51 1 C22 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265009/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265009/ligand.stxff deleted file mode 100644 index 8b8cb65..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/ligand.stxff +++ /dev/null @@ -1,154 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca c3 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265009/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265009/vacuum.frcmod deleted file mode 100644 index ec46ebd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/vacuum.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of JRJFRHPDXVGXKH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bg 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 250.300 1.516 -bc-bf 378.600 1.398 -bd-ci 375.900 1.097 -bd-cj 375.900 1.097 -bd-ck 375.900 1.097 -bf-bg 378.600 1.398 -bf-bh 272.700 1.491 -bg-cm 395.700 1.086 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bg 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bg-bf 68.800 120.020 -ay-bg-cm 48.700 119.880 -az-ay-bg 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 65.600 120.770 -bb-bc-bf 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-ci 47.300 110.470 -bc-bd-cj 47.300 110.470 -bc-bd-ck 47.300 110.470 -bc-bf-bg 68.800 120.020 -bc-bf-bh 66.400 120.330 -bd-bc-bf 65.600 120.770 -bf-bg-cm 48.700 119.880 -bf-bh-bj 86.200 122.600 -bf-bh-bk 85.400 115.250 -bg-bf-bh 66.400 120.330 -bh-bk-cn 48.700 117.550 -bh-bk-ct 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bd-cj 39.000 107.580 -ci-bd-ck 39.000 107.580 -cj-bd-ck 39.000 107.580 -cn-bk-ct 39.000 117.950 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bg 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bf 1.100000 180.000 2.0 -bc-bg-bf-bh 1.100000 180.000 2.0 -ay-bf-bg-cm 1.100000 180.000 2.0 -bf-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.90689 0.10780 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 0.62100 0.01000 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265009/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265009/vacuum.mol2 deleted file mode 100644 index 5a09e00..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/vacuum.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.065353 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.352740 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.191264 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.222573 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.223841 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.272179 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.566420 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.446422 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.555035 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.210548 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.119325 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.062883 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.164170 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.030919 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.515328 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.172672 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.106899 - 18 C13 3.557 2.628 11.167 az 1 LIG -0.185505 - 19 C14 3.129 3.450 10.128 bb 1 LIG -0.197061 - 20 C15 1.788 3.808 10.032 bc 1 LIG 0.110780 - 21 C16 1.328 4.678 8.900 bd 1 LIG -0.250903 - 22 C17 0.866 3.371 10.989 bf 1 LIG -0.046514 - 23 C18 1.314 2.558 12.042 bg 1 LIG -0.248875 - 24 C19 -0.578 3.765 10.896 bh 1 LIG 0.756445 - 25 O2 -1.447 3.136 10.299 bj 1 LIG -0.621262 - 26 N5 -0.825 4.902 11.546 bk 1 LIG -0.924105 - 27 C20 -0.566 -0.826 14.211 bl 1 LIG -0.299655 - 28 C21 -1.939 -1.076 14.058 bm 1 LIG 0.202275 - 29 O3 -2.699 -0.305 13.202 bn 1 LIG -0.347590 - 30 C22 -2.002 0.675 12.525 bo 1 LIG 0.061091 - 31 H1 -3.757 -4.073 13.554 bp 1 LIG 0.055001 - 32 H2 -4.013 -2.570 12.650 bq 1 LIG 0.055001 - 33 H3 -5.331 -3.276 13.586 bs 1 LIG 0.055001 - 34 H4 -2.210 -3.653 16.261 bt 1 LIG 0.154740 - 35 H5 0.191 -3.210 16.503 bu 1 LIG 0.143934 - 36 H6 2.025 -1.885 16.048 bv 1 LIG 0.364213 - 37 H7 5.170 2.003 13.372 bw 1 LIG 0.115978 - 38 H8 6.766 0.974 15.290 bx 1 LIG 0.147669 - 39 H9 6.209 -0.833 17.330 by 1 LIG 0.148699 - 40 H10 4.593 2.331 11.200 bz 1 LIG 0.158765 - 41 H11 3.834 3.794 9.384 cb 1 LIG 0.150739 - 42 H12 0.255 4.852 8.989 ci 1 LIG 0.092956 - 43 H13 1.539 4.184 7.952 cj 1 LIG 0.092956 - 44 H14 1.855 5.632 8.938 ck 1 LIG 0.092956 - 45 H15 0.605 2.213 12.781 cm 1 LIG 0.139441 - 46 H16 -1.725 5.354 11.616 cn 1 LIG 0.405754 - 47 H17 -0.142 5.451 12.049 ct 1 LIG 0.405754 - 48 H18 -0.155 -0.017 13.634 cw 1 LIG 0.196268 - 49 H19 -2.685 1.226 11.879 da 1 LIG 0.058450 - 50 H20 -1.222 0.213 11.920 db 1 LIG 0.058450 - 51 H21 -1.548 1.359 13.242 dc 1 LIG 0.058450 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 21 42 1 - 39 21 43 1 - 40 21 44 1 - 41 22 23 2 - 42 22 24 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265009/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265009/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265009/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265009/vacuum_gaff.frcmod deleted file mode 100644 index ec46ebd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/vacuum_gaff.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of JRJFRHPDXVGXKH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bg 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 250.300 1.516 -bc-bf 378.600 1.398 -bd-ci 375.900 1.097 -bd-cj 375.900 1.097 -bd-ck 375.900 1.097 -bf-bg 378.600 1.398 -bf-bh 272.700 1.491 -bg-cm 395.700 1.086 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bg 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bg-bf 68.800 120.020 -ay-bg-cm 48.700 119.880 -az-ay-bg 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 65.600 120.770 -bb-bc-bf 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-ci 47.300 110.470 -bc-bd-cj 47.300 110.470 -bc-bd-ck 47.300 110.470 -bc-bf-bg 68.800 120.020 -bc-bf-bh 66.400 120.330 -bd-bc-bf 65.600 120.770 -bf-bg-cm 48.700 119.880 -bf-bh-bj 86.200 122.600 -bf-bh-bk 85.400 115.250 -bg-bf-bh 66.400 120.330 -bh-bk-cn 48.700 117.550 -bh-bk-ct 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bd-cj 39.000 107.580 -ci-bd-ck 39.000 107.580 -cj-bd-ck 39.000 107.580 -cn-bk-ct 39.000 117.950 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bg-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bf-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bc-bd-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bf-bg-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bg 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bf 1.100000 180.000 2.0 -bc-bg-bf-bh 1.100000 180.000 2.0 -ay-bf-bg-cm 1.100000 180.000 2.0 -bf-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.90689 0.10780 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.45931 0.02080 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.47351 0.01610 -cn 0.62100 0.01000 -ct 0.62100 0.01000 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265009/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265009/vacuum_stxat.mol2 deleted file mode 100644 index 546b2d9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/vacuum_stxat.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.065353 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.352740 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.191264 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.222573 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.223841 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.272179 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.566420 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.446422 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.555035 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.210548 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.119325 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.062883 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.164170 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.030919 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.515328 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.172672 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.106899 - 18 C13 3.557 2.628 11.167 ca 1 LIG -0.185505 - 19 C14 3.129 3.450 10.128 ca 1 LIG -0.197061 - 20 C15 1.788 3.808 10.032 ca 1 LIG 0.110780 - 21 C16 1.328 4.678 8.900 c3 1 LIG -0.250903 - 22 C17 0.866 3.371 10.989 ca 1 LIG -0.046514 - 23 C18 1.314 2.558 12.042 ca 1 LIG -0.248875 - 24 C19 -0.578 3.765 10.896 c 1 LIG 0.756445 - 25 O2 -1.447 3.136 10.299 o 1 LIG -0.621262 - 26 N5 -0.825 4.902 11.546 nt 1 LIG -0.924105 - 27 C20 -0.566 -0.826 14.211 ca 1 LIG -0.299655 - 28 C21 -1.939 -1.076 14.058 ca 1 LIG 0.202275 - 29 O3 -2.699 -0.305 13.202 os 1 LIG -0.347590 - 30 C22 -2.002 0.675 12.525 c3 1 LIG 0.061091 - 31 H1 -3.757 -4.073 13.554 h1 1 LIG 0.055001 - 32 H2 -4.013 -2.570 12.650 h1 1 LIG 0.055001 - 33 H3 -5.331 -3.276 13.586 h1 1 LIG 0.055001 - 34 H4 -2.210 -3.653 16.261 ha 1 LIG 0.154740 - 35 H5 0.191 -3.210 16.503 ha 1 LIG 0.143934 - 36 H6 2.025 -1.885 16.048 hn 1 LIG 0.364213 - 37 H7 5.170 2.003 13.372 h4 1 LIG 0.115978 - 38 H8 6.766 0.974 15.290 h4 1 LIG 0.147669 - 39 H9 6.209 -0.833 17.330 h4 1 LIG 0.148699 - 40 H10 4.593 2.331 11.200 ha 1 LIG 0.158765 - 41 H11 3.834 3.794 9.384 ha 1 LIG 0.150739 - 42 H12 0.255 4.852 8.989 hc 1 LIG 0.092956 - 43 H13 1.539 4.184 7.952 hc 1 LIG 0.092956 - 44 H14 1.855 5.632 8.938 hc 1 LIG 0.092956 - 45 H15 0.605 2.213 12.781 ha 1 LIG 0.139441 - 46 H16 -1.725 5.354 11.616 hn 1 LIG 0.405754 - 47 H17 -0.142 5.451 12.049 hn 1 LIG 0.405754 - 48 H18 -0.155 -0.017 13.634 ha 1 LIG 0.196268 - 49 H19 -2.685 1.226 11.879 h1 1 LIG 0.058450 - 50 H20 -1.222 0.213 11.920 h1 1 LIG 0.058450 - 51 H21 -1.548 1.359 13.242 h1 1 LIG 0.058450 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 21 42 1 - 39 21 43 1 - 40 21 44 1 - 41 22 23 2 - 42 22 24 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265009/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265009/vacuum_sybyl.mol2 deleted file mode 100644 index 343ed67..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265009/vacuum_sybyl.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.065353 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.352740 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.191264 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.222573 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.223841 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.272179 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.566420 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.446422 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.555035 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.210548 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.119325 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.062883 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.164170 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.030919 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.515328 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.172672 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.106899 - 18 C13 3.557 2.628 11.167 C.az 1 LIG -0.185505 - 19 C14 3.129 3.450 10.128 C.bb 1 LIG -0.197061 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG 0.110780 - 21 C16 1.328 4.678 8.900 C.bd 1 LIG -0.250903 - 22 C17 0.866 3.371 10.989 C.bf 1 LIG -0.046514 - 23 C18 1.314 2.558 12.042 C.bg 1 LIG -0.248875 - 24 C19 -0.578 3.765 10.896 C.bh 1 LIG 0.756445 - 25 O2 -1.447 3.136 10.299 O.bj 1 LIG -0.621262 - 26 N5 -0.825 4.902 11.546 N.bk 1 LIG -0.924105 - 27 C20 -0.566 -0.826 14.211 C.bl 1 LIG -0.299655 - 28 C21 -1.939 -1.076 14.058 C.bm 1 LIG 0.202275 - 29 O3 -2.699 -0.305 13.202 O.bn 1 LIG -0.347590 - 30 C22 -2.002 0.675 12.525 C.bo 1 LIG 0.061091 - 31 H1 -3.757 -4.073 13.554 H.bp 1 LIG 0.055001 - 32 H2 -4.013 -2.570 12.650 H.bq 1 LIG 0.055001 - 33 H3 -5.331 -3.276 13.586 H.bs 1 LIG 0.055001 - 34 H4 -2.210 -3.653 16.261 H.bt 1 LIG 0.154740 - 35 H5 0.191 -3.210 16.503 H.bu 1 LIG 0.143934 - 36 H6 2.025 -1.885 16.048 H.bv 1 LIG 0.364213 - 37 H7 5.170 2.003 13.372 H.bw 1 LIG 0.115978 - 38 H8 6.766 0.974 15.290 H.bx 1 LIG 0.147669 - 39 H9 6.209 -0.833 17.330 H.by 1 LIG 0.148699 - 40 H10 4.593 2.331 11.200 H.bz 1 LIG 0.158765 - 41 H11 3.834 3.794 9.384 H.cb 1 LIG 0.150739 - 42 H12 0.255 4.852 8.989 H.ci 1 LIG 0.092956 - 43 H13 1.539 4.184 7.952 H.cj 1 LIG 0.092956 - 44 H14 1.855 5.632 8.938 H.ck 1 LIG 0.092956 - 45 H15 0.605 2.213 12.781 H.cm 1 LIG 0.139441 - 46 H16 -1.725 5.354 11.616 H.cn 1 LIG 0.405754 - 47 H17 -0.142 5.451 12.049 H.ct 1 LIG 0.405754 - 48 H18 -0.155 -0.017 13.634 H.cw 1 LIG 0.196268 - 49 H19 -2.685 1.226 11.879 H.da 1 LIG 0.058450 - 50 H20 -1.222 0.213 11.920 H.db 1 LIG 0.058450 - 51 H21 -1.548 1.359 13.242 H.dc 1 LIG 0.058450 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 23 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 22 1 - 38 21 42 1 - 39 21 43 1 - 40 21 44 1 - 41 22 23 2 - 42 22 24 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265010/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265010/L1.frcmod deleted file mode 100644 index e5ee5a1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/L1.frcmod +++ /dev/null @@ -1,398 +0,0 @@ -Force Field parameters of RTKWTUCOCWVXQN-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 14.007 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bh 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 357.500 1.370 -bc-bg 378.600 1.398 -bd-bf 284.800 1.432 -bf-cj 375.900 1.097 -bf-ck 375.900 1.097 -bf-cm 375.900 1.097 -bg-bh 378.600 1.398 -bg-bj 272.700 1.491 -bh-cn 395.700 1.086 -bj-bk 652.600 1.218 -bj-bl 356.200 1.379 -bl-ct 527.300 1.013 -bl-cw 527.300 1.013 -bm-bn 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-db 375.900 1.097 -bp-dc 375.900 1.097 -bp-dd 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-da 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bh 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bh-bg 68.800 120.020 -ay-bh-cn 48.700 119.880 -az-ay-bh 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bg 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bg-bh 68.800 120.020 -bc-bg-bj 66.400 120.330 -bd-bc-bg 87.300 119.200 -bd-bf-cj 62.400 109.780 -bd-bf-ck 62.400 109.780 -bd-bf-cm 62.400 109.780 -bg-bh-cn 48.700 119.880 -bg-bj-bk 86.200 122.600 -bg-bj-bl 85.400 115.250 -bh-bg-bj 66.400 120.330 -bj-bl-ct 48.700 117.550 -bj-bl-cw 48.700 117.550 -bk-bj-bl 113.800 123.050 -bm-bn-bo 87.300 119.200 -bn-bm-da 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-db 62.400 109.780 -bo-bp-dc 62.400 109.780 -bo-bp-dd 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bf-ck 38.800 108.460 -cj-bf-cm 38.800 108.460 -ck-bf-cm 38.800 108.460 -ct-bl-cw 39.000 117.950 -db-bp-dc 38.800 108.460 -db-bp-dd 38.800 108.460 -dc-bp-dd 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bh-bg-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bh-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-bk 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-bl 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bl-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bl-cw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bl 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cw 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bh 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -bc-bh-bg-bj 1.100000 180.000 2.0 -ay-bg-bh-cn 1.100000 180.000 2.0 -bg-bk-bj-bl 1.100000 180.000 2.0 -ah-bn-bm-da 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.88517 0.08510 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 0.62100 0.01000 -cw 0.62100 0.01000 -da 1.47351 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265010/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265010/L1.mol2 deleted file mode 100644 index e358bc2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/L1.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -L1 -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.568 aa 1 L1 0.065425 - 2 O1 -3.871 -2.359 14.711 ab 1 L1 -0.353879 - 3 C2 -2.524 -2.112 14.812 ad 1 L1 0.190763 - 4 C3 -1.748 -2.873 15.676 ae 1 L1 -0.222511 - 5 C4 -0.391 -2.616 15.811 af 1 L1 -0.223669 - 6 C5 0.219 -1.587 15.091 ah 1 L1 0.272735 - 7 N1 1.606 -1.364 15.328 ai 1 L1 -0.567198 - 8 C6 2.537 -0.447 14.770 aj 1 L1 0.446269 - 9 N2 2.173 0.386 13.754 ak 1 L1 -0.556354 - 10 C7 3.109 1.240 13.232 an 1 L1 0.211258 - 11 C8 4.409 1.283 13.704 ao 1 L1 -0.117588 - 12 N3 4.738 0.498 14.765 ap 1 L1 0.066398 - 13 C9 5.894 0.390 15.487 aq 1 L1 -0.163071 - 14 C10 5.600 -0.542 16.516 av 1 L1 0.031144 - 15 N4 4.390 -1.060 16.368 aw 1 L1 -0.515643 - 16 C11 3.837 -0.396 15.334 ax 1 L1 0.172016 - 17 C12 2.649 2.150 12.126 ay 1 L1 0.104400 - 18 C13 3.557 2.640 11.169 az 1 L1 -0.184105 - 19 C14 3.123 3.457 10.128 bb 1 L1 -0.222092 - 20 C15 1.770 3.818 10.023 bc 1 L1 0.211867 - 21 O2 1.329 4.602 8.985 bd 1 L1 -0.362410 - 22 C16 2.114 5.688 8.518 bf 1 L1 0.062699 - 23 C17 0.861 3.361 10.992 bg 1 L1 -0.054883 - 24 C18 1.305 2.529 12.033 bh 1 L1 -0.234320 - 25 C19 -0.615 3.761 10.892 bj 1 L1 0.753326 - 26 O3 -1.075 4.304 9.898 bk 1 L1 -0.638870 - 27 N5 -1.353 3.474 11.963 bl 1 L1 -0.929673 - 28 C20 -0.555 -0.817 14.195 bm 1 L1 -0.299695 - 29 C21 -1.947 -1.091 14.063 bn 1 L1 0.201489 - 30 O4 -2.760 -0.355 13.217 bo 1 L1 -0.349655 - 31 C22 -2.231 0.645 12.378 bp 1 L1 0.061730 - 32 H1 -5.336 -3.255 13.586 bq 1 L1 0.054913 - 33 H2 -3.784 -4.090 13.556 bs 1 L1 0.054913 - 34 H3 -4.010 -2.584 12.641 bt 1 L1 0.054913 - 35 H4 -2.203 -3.666 16.256 bu 1 L1 0.154773 - 36 H5 0.197 -3.219 16.494 bv 1 L1 0.144592 - 37 H6 2.004 -1.966 16.027 bw 1 L1 0.364279 - 38 H7 5.176 1.936 13.318 bx 1 L1 0.128195 - 39 H8 6.784 0.971 15.274 by 1 L1 0.151492 - 40 H9 6.245 -0.829 17.321 bz 1 L1 0.148995 - 41 H10 4.604 2.367 11.229 cb 1 L1 0.165911 - 42 H11 3.836 3.812 9.402 ci 1 L1 0.153689 - 43 H12 1.535 6.209 7.757 cj 1 L1 0.060860 - 44 H13 3.046 5.349 8.056 ck 1 L1 0.060860 - 45 H14 2.321 6.428 9.294 cm 1 L1 0.060860 - 46 H15 0.606 2.160 12.771 cn 1 L1 0.183055 - 47 H16 -2.337 3.702 11.971 ct 1 L1 0.417671 - 48 H17 -0.940 3.041 12.771 cw 1 L1 0.417671 - 49 H18 -0.110 -0.024 13.635 da 1 L1 0.195710 - 50 H19 -3.041 1.091 11.795 db 1 L1 0.056915 - 51 H20 -1.477 0.273 11.677 dc 1 L1 0.056915 - 52 H21 -1.806 1.410 13.025 dd 1 L1 0.056915 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 24 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 23 1 - 38 21 22 1 - 39 22 43 1 - 40 22 44 1 - 41 22 45 1 - 42 23 24 2 - 43 23 25 1 - 44 24 46 1 - 45 25 26 2 - 46 25 27 1 - 47 27 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265010/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265010/L2.frcmod deleted file mode 100644 index e5ee5a1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/L2.frcmod +++ /dev/null @@ -1,398 +0,0 @@ -Force Field parameters of RTKWTUCOCWVXQN-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 14.007 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bh 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 357.500 1.370 -bc-bg 378.600 1.398 -bd-bf 284.800 1.432 -bf-cj 375.900 1.097 -bf-ck 375.900 1.097 -bf-cm 375.900 1.097 -bg-bh 378.600 1.398 -bg-bj 272.700 1.491 -bh-cn 395.700 1.086 -bj-bk 652.600 1.218 -bj-bl 356.200 1.379 -bl-ct 527.300 1.013 -bl-cw 527.300 1.013 -bm-bn 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-db 375.900 1.097 -bp-dc 375.900 1.097 -bp-dd 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-da 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bh 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bh-bg 68.800 120.020 -ay-bh-cn 48.700 119.880 -az-ay-bh 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bg 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bg-bh 68.800 120.020 -bc-bg-bj 66.400 120.330 -bd-bc-bg 87.300 119.200 -bd-bf-cj 62.400 109.780 -bd-bf-ck 62.400 109.780 -bd-bf-cm 62.400 109.780 -bg-bh-cn 48.700 119.880 -bg-bj-bk 86.200 122.600 -bg-bj-bl 85.400 115.250 -bh-bg-bj 66.400 120.330 -bj-bl-ct 48.700 117.550 -bj-bl-cw 48.700 117.550 -bk-bj-bl 113.800 123.050 -bm-bn-bo 87.300 119.200 -bn-bm-da 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-db 62.400 109.780 -bo-bp-dc 62.400 109.780 -bo-bp-dd 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bf-ck 38.800 108.460 -cj-bf-cm 38.800 108.460 -ck-bf-cm 38.800 108.460 -ct-bl-cw 39.000 117.950 -db-bp-dc 38.800 108.460 -db-bp-dd 38.800 108.460 -dc-bp-dd 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bh-bg-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bh-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-bk 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-bl 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bl-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bl-cw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bl 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cw 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bh 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -bc-bh-bg-bj 1.100000 180.000 2.0 -ay-bg-bh-cn 1.100000 180.000 2.0 -bg-bk-bj-bl 1.100000 180.000 2.0 -ah-bn-bm-da 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.88517 0.08510 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 0.62100 0.01000 -cw 0.62100 0.01000 -da 1.47351 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265010/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265010/L2.mol2 deleted file mode 100644 index 5ada0eb..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/L2.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -L2 -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.568 aa 1 L2 0.065425 - 2 O1 -3.871 -2.359 14.711 ab 1 L2 -0.353879 - 3 C2 -2.524 -2.112 14.812 ad 1 L2 0.190763 - 4 C3 -1.748 -2.873 15.676 ae 1 L2 -0.222511 - 5 C4 -0.391 -2.616 15.811 af 1 L2 -0.223669 - 6 C5 0.219 -1.587 15.091 ah 1 L2 0.272735 - 7 N1 1.606 -1.364 15.328 ai 1 L2 -0.567198 - 8 C6 2.537 -0.447 14.770 aj 1 L2 0.446269 - 9 N2 2.173 0.386 13.754 ak 1 L2 -0.556354 - 10 C7 3.109 1.240 13.232 an 1 L2 0.211258 - 11 C8 4.409 1.283 13.704 ao 1 L2 -0.117588 - 12 N3 4.738 0.498 14.765 ap 1 L2 0.066398 - 13 C9 5.894 0.390 15.487 aq 1 L2 -0.163071 - 14 C10 5.600 -0.542 16.516 av 1 L2 0.031144 - 15 N4 4.390 -1.060 16.368 aw 1 L2 -0.515643 - 16 C11 3.837 -0.396 15.334 ax 1 L2 0.172016 - 17 C12 2.649 2.150 12.126 ay 1 L2 0.104400 - 18 C13 3.557 2.640 11.169 az 1 L2 -0.184105 - 19 C14 3.123 3.457 10.128 bb 1 L2 -0.222092 - 20 C15 1.770 3.818 10.023 bc 1 L2 0.211867 - 21 O2 1.329 4.602 8.985 bd 1 L2 -0.362410 - 22 C16 2.114 5.688 8.518 bf 1 L2 0.062699 - 23 C17 0.861 3.361 10.992 bg 1 L2 -0.054883 - 24 C18 1.305 2.529 12.033 bh 1 L2 -0.234320 - 25 C19 -0.615 3.761 10.892 bj 1 L2 0.753326 - 26 O3 -1.075 4.304 9.898 bk 1 L2 -0.638870 - 27 N5 -1.353 3.474 11.963 bl 1 L2 -0.929673 - 28 C20 -0.555 -0.817 14.195 bm 1 L2 -0.299695 - 29 C21 -1.947 -1.091 14.063 bn 1 L2 0.201489 - 30 O4 -2.760 -0.355 13.217 bo 1 L2 -0.349655 - 31 C22 -2.231 0.645 12.378 bp 1 L2 0.061730 - 32 H1 -5.336 -3.255 13.586 bq 1 L2 0.054913 - 33 H2 -3.784 -4.090 13.556 bs 1 L2 0.054913 - 34 H3 -4.010 -2.584 12.641 bt 1 L2 0.054913 - 35 H4 -2.203 -3.666 16.256 bu 1 L2 0.154773 - 36 H5 0.197 -3.219 16.494 bv 1 L2 0.144592 - 37 H6 2.004 -1.966 16.027 bw 1 L2 0.364279 - 38 H7 5.176 1.936 13.318 bx 1 L2 0.128195 - 39 H8 6.784 0.971 15.274 by 1 L2 0.151492 - 40 H9 6.245 -0.829 17.321 bz 1 L2 0.148995 - 41 H10 4.604 2.367 11.229 cb 1 L2 0.165911 - 42 H11 3.836 3.812 9.402 ci 1 L2 0.153689 - 43 H12 1.535 6.209 7.757 cj 1 L2 0.060860 - 44 H13 3.046 5.349 8.056 ck 1 L2 0.060860 - 45 H14 2.321 6.428 9.294 cm 1 L2 0.060860 - 46 H15 0.606 2.160 12.771 cn 1 L2 0.183055 - 47 H16 -2.337 3.702 11.971 ct 1 L2 0.417671 - 48 H17 -0.940 3.041 12.771 cw 1 L2 0.417671 - 49 H18 -0.110 -0.024 13.635 da 1 L2 0.195710 - 50 H19 -3.041 1.091 11.795 db 1 L2 0.056915 - 51 H20 -1.477 0.273 11.677 dc 1 L2 0.056915 - 52 H21 -1.806 1.410 13.025 dd 1 L2 0.056915 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 24 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 23 1 - 38 21 22 1 - 39 22 43 1 - 40 22 44 1 - 41 22 45 1 - 42 23 24 2 - 43 23 25 1 - 44 24 46 1 - 45 25 26 2 - 46 25 27 1 - 47 27 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265010/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265010/leaprc_header deleted file mode 100644 index edd0e43..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/leaprc_header +++ /dev/null @@ -1,55 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "O" "sp3" } - { "bf" "C" "sp3" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "O" "sp2" } - { "bl" "N" "sp3" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "O" "sp3" } - { "bp" "C" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265010/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265010/ligand.ac deleted file mode 100644 index e675780..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/ligand.ac +++ /dev/null @@ -1,109 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O4 -ATOM 1 C1 MOL 1 -4.256 -3.106 13.568 0.000000 c3 -ATOM 2 O1 MOL 1 -3.871 -2.359 14.711 0.000000 os -ATOM 3 C2 MOL 1 -2.524 -2.112 14.812 0.000000 ca -ATOM 4 C3 MOL 1 -1.748 -2.873 15.676 0.000000 ca -ATOM 5 C4 MOL 1 -0.391 -2.616 15.811 0.000000 ca -ATOM 6 C5 MOL 1 0.219 -1.587 15.091 0.000000 ca -ATOM 7 N1 MOL 1 1.606 -1.364 15.328 0.000000 nu -ATOM 8 C6 MOL 1 2.537 -0.447 14.770 0.000000 cc -ATOM 9 N2 MOL 1 2.173 0.386 13.754 0.000000 nd -ATOM 10 C7 MOL 1 3.109 1.240 13.232 0.000000 cd -ATOM 11 C8 MOL 1 4.409 1.283 13.704 0.000000 cc -ATOM 12 N3 MOL 1 4.738 0.498 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.894 0.390 15.487 0.000000 cc -ATOM 14 C10 MOL 1 5.600 -0.542 16.516 0.000000 cd -ATOM 15 N4 MOL 1 4.390 -1.060 16.368 0.000000 nd -ATOM 16 C11 MOL 1 3.837 -0.396 15.334 0.000000 cc -ATOM 17 C12 MOL 1 2.649 2.150 12.126 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.640 11.169 0.000000 ca -ATOM 19 C14 MOL 1 3.123 3.457 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.770 3.818 10.023 0.000000 ca -ATOM 21 O2 MOL 1 1.329 4.602 8.985 0.000000 os -ATOM 22 C16 MOL 1 2.114 5.688 8.518 0.000000 c3 -ATOM 23 C17 MOL 1 0.861 3.361 10.992 0.000000 ca -ATOM 24 C18 MOL 1 1.305 2.529 12.033 0.000000 ca -ATOM 25 C19 MOL 1 -0.615 3.761 10.892 0.000000 c -ATOM 26 O3 MOL 1 -1.075 4.304 9.898 0.000000 o -ATOM 27 N5 MOL 1 -1.353 3.474 11.963 0.000000 nt -ATOM 28 C20 MOL 1 -0.555 -0.817 14.195 0.000000 ca -ATOM 29 C21 MOL 1 -1.947 -1.091 14.063 0.000000 ca -ATOM 30 O4 MOL 1 -2.760 -0.355 13.217 0.000000 os -ATOM 31 C22 MOL 1 -2.231 0.645 12.378 0.000000 c3 -ATOM 32 H1 MOL 1 -5.336 -3.255 13.586 0.000000 h1 -ATOM 33 H2 MOL 1 -3.784 -4.090 13.556 0.000000 h1 -ATOM 34 H3 MOL 1 -4.010 -2.584 12.641 0.000000 h1 -ATOM 35 H4 MOL 1 -2.203 -3.666 16.256 0.000000 ha -ATOM 36 H5 MOL 1 0.197 -3.219 16.494 0.000000 ha -ATOM 37 H6 MOL 1 2.004 -1.966 16.027 0.000000 hn -ATOM 38 H7 MOL 1 5.176 1.936 13.318 0.000000 h4 -ATOM 39 H8 MOL 1 6.784 0.971 15.274 0.000000 h4 -ATOM 40 H9 MOL 1 6.245 -0.829 17.321 0.000000 h4 -ATOM 41 H10 MOL 1 4.604 2.367 11.229 0.000000 ha -ATOM 42 H11 MOL 1 3.836 3.812 9.402 0.000000 ha -ATOM 43 H12 MOL 1 1.535 6.209 7.757 0.000000 h1 -ATOM 44 H13 MOL 1 3.046 5.349 8.056 0.000000 h1 -ATOM 45 H14 MOL 1 2.321 6.428 9.294 0.000000 h1 -ATOM 46 H15 MOL 1 0.606 2.160 12.771 0.000000 ha -ATOM 47 H16 MOL 1 -2.337 3.702 11.971 0.000000 hn -ATOM 48 H17 MOL 1 -0.940 3.041 12.771 0.000000 hn -ATOM 49 H18 MOL 1 -0.110 -0.024 13.635 0.000000 ha -ATOM 50 H19 MOL 1 -3.041 1.091 11.795 0.000000 h1 -ATOM 51 H20 MOL 1 -1.477 0.273 11.677 0.000000 h1 -ATOM 52 H21 MOL 1 -1.806 1.410 13.025 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 32 1 C1 H1 -BOND 3 1 33 1 C1 H2 -BOND 4 1 34 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 29 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 35 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 36 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 28 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 37 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 38 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 39 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 40 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 24 8 C12 C18 -BOND 32 18 19 8 C13 C14 -BOND 33 18 41 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 42 1 C14 H11 -BOND 36 20 21 1 C15 O2 -BOND 37 20 23 8 C15 C17 -BOND 38 21 22 1 O2 C16 -BOND 39 22 43 1 C16 H12 -BOND 40 22 44 1 C16 H13 -BOND 41 22 45 1 C16 H14 -BOND 42 23 24 7 C17 C18 -BOND 43 23 25 1 C17 C19 -BOND 44 24 46 1 C18 H15 -BOND 45 25 26 2 C19 O3 -BOND 46 25 27 1 C19 N5 -BOND 47 27 47 1 N5 H16 -BOND 48 27 48 1 N5 H17 -BOND 49 28 29 7 C20 C21 -BOND 50 28 49 1 C20 H18 -BOND 51 29 30 1 C21 O4 -BOND 52 30 31 1 O4 C22 -BOND 53 31 50 1 C22 H19 -BOND 54 31 51 1 C22 H20 -BOND 55 31 52 1 C22 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265010/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265010/ligand.stxff deleted file mode 100644 index 1bdec71..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/ligand.stxff +++ /dev/null @@ -1,144 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265010/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265010/vacuum.frcmod deleted file mode 100644 index e5ee5a1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/vacuum.frcmod +++ /dev/null @@ -1,398 +0,0 @@ -Force Field parameters of RTKWTUCOCWVXQN-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 14.007 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bh 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 357.500 1.370 -bc-bg 378.600 1.398 -bd-bf 284.800 1.432 -bf-cj 375.900 1.097 -bf-ck 375.900 1.097 -bf-cm 375.900 1.097 -bg-bh 378.600 1.398 -bg-bj 272.700 1.491 -bh-cn 395.700 1.086 -bj-bk 652.600 1.218 -bj-bl 356.200 1.379 -bl-ct 527.300 1.013 -bl-cw 527.300 1.013 -bm-bn 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-db 375.900 1.097 -bp-dc 375.900 1.097 -bp-dd 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-da 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bh 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bh-bg 68.800 120.020 -ay-bh-cn 48.700 119.880 -az-ay-bh 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bg 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bg-bh 68.800 120.020 -bc-bg-bj 66.400 120.330 -bd-bc-bg 87.300 119.200 -bd-bf-cj 62.400 109.780 -bd-bf-ck 62.400 109.780 -bd-bf-cm 62.400 109.780 -bg-bh-cn 48.700 119.880 -bg-bj-bk 86.200 122.600 -bg-bj-bl 85.400 115.250 -bh-bg-bj 66.400 120.330 -bj-bl-ct 48.700 117.550 -bj-bl-cw 48.700 117.550 -bk-bj-bl 113.800 123.050 -bm-bn-bo 87.300 119.200 -bn-bm-da 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-db 62.400 109.780 -bo-bp-dc 62.400 109.780 -bo-bp-dd 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bf-ck 38.800 108.460 -cj-bf-cm 38.800 108.460 -ck-bf-cm 38.800 108.460 -ct-bl-cw 39.000 117.950 -db-bp-dc 38.800 108.460 -db-bp-dd 38.800 108.460 -dc-bp-dd 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bh-bg-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bh-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-bk 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-bl 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bl-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bl-cw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bl 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cw 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bh 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -bc-bh-bg-bj 1.100000 180.000 2.0 -ay-bg-bh-cn 1.100000 180.000 2.0 -bg-bk-bj-bl 1.100000 180.000 2.0 -ah-bn-bm-da 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.88517 0.08510 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 0.62100 0.01000 -cw 0.62100 0.01000 -da 1.47351 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265010/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265010/vacuum.mol2 deleted file mode 100644 index 11b3ce8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/vacuum.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -LIG -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.568 aa 1 LIG 0.065425 - 2 O1 -3.871 -2.359 14.711 ab 1 LIG -0.353879 - 3 C2 -2.524 -2.112 14.812 ad 1 LIG 0.190763 - 4 C3 -1.748 -2.873 15.676 ae 1 LIG -0.222511 - 5 C4 -0.391 -2.616 15.811 af 1 LIG -0.223669 - 6 C5 0.219 -1.587 15.091 ah 1 LIG 0.272735 - 7 N1 1.606 -1.364 15.328 ai 1 LIG -0.567198 - 8 C6 2.537 -0.447 14.770 aj 1 LIG 0.446269 - 9 N2 2.173 0.386 13.754 ak 1 LIG -0.556354 - 10 C7 3.109 1.240 13.232 an 1 LIG 0.211258 - 11 C8 4.409 1.283 13.704 ao 1 LIG -0.117588 - 12 N3 4.738 0.498 14.765 ap 1 LIG 0.066398 - 13 C9 5.894 0.390 15.487 aq 1 LIG -0.163071 - 14 C10 5.600 -0.542 16.516 av 1 LIG 0.031144 - 15 N4 4.390 -1.060 16.368 aw 1 LIG -0.515643 - 16 C11 3.837 -0.396 15.334 ax 1 LIG 0.172016 - 17 C12 2.649 2.150 12.126 ay 1 LIG 0.104400 - 18 C13 3.557 2.640 11.169 az 1 LIG -0.184105 - 19 C14 3.123 3.457 10.128 bb 1 LIG -0.222092 - 20 C15 1.770 3.818 10.023 bc 1 LIG 0.211867 - 21 O2 1.329 4.602 8.985 bd 1 LIG -0.362410 - 22 C16 2.114 5.688 8.518 bf 1 LIG 0.062699 - 23 C17 0.861 3.361 10.992 bg 1 LIG -0.054883 - 24 C18 1.305 2.529 12.033 bh 1 LIG -0.234320 - 25 C19 -0.615 3.761 10.892 bj 1 LIG 0.753326 - 26 O3 -1.075 4.304 9.898 bk 1 LIG -0.638870 - 27 N5 -1.353 3.474 11.963 bl 1 LIG -0.929673 - 28 C20 -0.555 -0.817 14.195 bm 1 LIG -0.299695 - 29 C21 -1.947 -1.091 14.063 bn 1 LIG 0.201489 - 30 O4 -2.760 -0.355 13.217 bo 1 LIG -0.349655 - 31 C22 -2.231 0.645 12.378 bp 1 LIG 0.061730 - 32 H1 -5.336 -3.255 13.586 bq 1 LIG 0.054913 - 33 H2 -3.784 -4.090 13.556 bs 1 LIG 0.054913 - 34 H3 -4.010 -2.584 12.641 bt 1 LIG 0.054913 - 35 H4 -2.203 -3.666 16.256 bu 1 LIG 0.154773 - 36 H5 0.197 -3.219 16.494 bv 1 LIG 0.144592 - 37 H6 2.004 -1.966 16.027 bw 1 LIG 0.364279 - 38 H7 5.176 1.936 13.318 bx 1 LIG 0.128195 - 39 H8 6.784 0.971 15.274 by 1 LIG 0.151492 - 40 H9 6.245 -0.829 17.321 bz 1 LIG 0.148995 - 41 H10 4.604 2.367 11.229 cb 1 LIG 0.165911 - 42 H11 3.836 3.812 9.402 ci 1 LIG 0.153689 - 43 H12 1.535 6.209 7.757 cj 1 LIG 0.060860 - 44 H13 3.046 5.349 8.056 ck 1 LIG 0.060860 - 45 H14 2.321 6.428 9.294 cm 1 LIG 0.060860 - 46 H15 0.606 2.160 12.771 cn 1 LIG 0.183055 - 47 H16 -2.337 3.702 11.971 ct 1 LIG 0.417671 - 48 H17 -0.940 3.041 12.771 cw 1 LIG 0.417671 - 49 H18 -0.110 -0.024 13.635 da 1 LIG 0.195710 - 50 H19 -3.041 1.091 11.795 db 1 LIG 0.056915 - 51 H20 -1.477 0.273 11.677 dc 1 LIG 0.056915 - 52 H21 -1.806 1.410 13.025 dd 1 LIG 0.056915 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 24 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 23 1 - 38 21 22 1 - 39 22 43 1 - 40 22 44 1 - 41 22 45 1 - 42 23 24 2 - 43 23 25 1 - 44 24 46 1 - 45 25 26 2 - 46 25 27 1 - 47 27 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265010/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265010/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265010/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265010/vacuum_gaff.frcmod deleted file mode 100644 index e5ee5a1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/vacuum_gaff.frcmod +++ /dev/null @@ -1,398 +0,0 @@ -Force Field parameters of RTKWTUCOCWVXQN-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 15.999 -bl 14.007 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bh 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 357.500 1.370 -bc-bg 378.600 1.398 -bd-bf 284.800 1.432 -bf-cj 375.900 1.097 -bf-ck 375.900 1.097 -bf-cm 375.900 1.097 -bg-bh 378.600 1.398 -bg-bj 272.700 1.491 -bh-cn 395.700 1.086 -bj-bk 652.600 1.218 -bj-bl 356.200 1.379 -bl-ct 527.300 1.013 -bl-cw 527.300 1.013 -bm-bn 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-db 375.900 1.097 -bp-dc 375.900 1.097 -bp-dd 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-da 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bh 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bh-bg 68.800 120.020 -ay-bh-cn 48.700 119.880 -az-ay-bh 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bg 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bg-bh 68.800 120.020 -bc-bg-bj 66.400 120.330 -bd-bc-bg 87.300 119.200 -bd-bf-cj 62.400 109.780 -bd-bf-ck 62.400 109.780 -bd-bf-cm 62.400 109.780 -bg-bh-cn 48.700 119.880 -bg-bj-bk 86.200 122.600 -bg-bj-bl 85.400 115.250 -bh-bg-bj 66.400 120.330 -bj-bl-ct 48.700 117.550 -bj-bl-cw 48.700 117.550 -bk-bj-bl 113.800 123.050 -bm-bn-bo 87.300 119.200 -bn-bm-da 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-db 62.400 109.780 -bo-bp-dc 62.400 109.780 -bo-bp-dd 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bf-ck 38.800 108.460 -cj-bf-cm 38.800 108.460 -ck-bf-cm 38.800 108.460 -ct-bl-cw 39.000 117.950 -db-bp-dc 38.800 108.460 -db-bp-dd 38.800 108.460 -dc-bp-dd 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bh-bg-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bh-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-bk 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bg-bj-bl 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bg-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bg 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bl-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bl-cw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bl 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cw 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bk-bj-bl-cw 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bh 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bg 1.100000 180.000 2.0 -bc-bh-bg-bj 1.100000 180.000 2.0 -ay-bg-bh-cn 1.100000 180.000 2.0 -bg-bk-bj-bl 1.100000 180.000 2.0 -ah-bn-bm-da 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.71069 0.14630 -bl 1.88517 0.08510 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 0.62100 0.01000 -cw 0.62100 0.01000 -da 1.47351 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265010/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265010/vacuum_stxat.mol2 deleted file mode 100644 index 5ddacd7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/vacuum_stxat.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -LIG -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.568 c3 1 LIG 0.065425 - 2 O1 -3.871 -2.359 14.711 os 1 LIG -0.353879 - 3 C2 -2.524 -2.112 14.812 ca 1 LIG 0.190763 - 4 C3 -1.748 -2.873 15.676 ca 1 LIG -0.222511 - 5 C4 -0.391 -2.616 15.811 ca 1 LIG -0.223669 - 6 C5 0.219 -1.587 15.091 ca 1 LIG 0.272735 - 7 N1 1.606 -1.364 15.328 nu 1 LIG -0.567198 - 8 C6 2.537 -0.447 14.770 cc 1 LIG 0.446269 - 9 N2 2.173 0.386 13.754 nd 1 LIG -0.556354 - 10 C7 3.109 1.240 13.232 cd 1 LIG 0.211258 - 11 C8 4.409 1.283 13.704 cc 1 LIG -0.117588 - 12 N3 4.738 0.498 14.765 na 1 LIG 0.066398 - 13 C9 5.894 0.390 15.487 cc 1 LIG -0.163071 - 14 C10 5.600 -0.542 16.516 cd 1 LIG 0.031144 - 15 N4 4.390 -1.060 16.368 nd 1 LIG -0.515643 - 16 C11 3.837 -0.396 15.334 cc 1 LIG 0.172016 - 17 C12 2.649 2.150 12.126 ca 1 LIG 0.104400 - 18 C13 3.557 2.640 11.169 ca 1 LIG -0.184105 - 19 C14 3.123 3.457 10.128 ca 1 LIG -0.222092 - 20 C15 1.770 3.818 10.023 ca 1 LIG 0.211867 - 21 O2 1.329 4.602 8.985 os 1 LIG -0.362410 - 22 C16 2.114 5.688 8.518 c3 1 LIG 0.062699 - 23 C17 0.861 3.361 10.992 ca 1 LIG -0.054883 - 24 C18 1.305 2.529 12.033 ca 1 LIG -0.234320 - 25 C19 -0.615 3.761 10.892 c 1 LIG 0.753326 - 26 O3 -1.075 4.304 9.898 o 1 LIG -0.638870 - 27 N5 -1.353 3.474 11.963 nt 1 LIG -0.929673 - 28 C20 -0.555 -0.817 14.195 ca 1 LIG -0.299695 - 29 C21 -1.947 -1.091 14.063 ca 1 LIG 0.201489 - 30 O4 -2.760 -0.355 13.217 os 1 LIG -0.349655 - 31 C22 -2.231 0.645 12.378 c3 1 LIG 0.061730 - 32 H1 -5.336 -3.255 13.586 h1 1 LIG 0.054913 - 33 H2 -3.784 -4.090 13.556 h1 1 LIG 0.054913 - 34 H3 -4.010 -2.584 12.641 h1 1 LIG 0.054913 - 35 H4 -2.203 -3.666 16.256 ha 1 LIG 0.154773 - 36 H5 0.197 -3.219 16.494 ha 1 LIG 0.144592 - 37 H6 2.004 -1.966 16.027 hn 1 LIG 0.364279 - 38 H7 5.176 1.936 13.318 h4 1 LIG 0.128195 - 39 H8 6.784 0.971 15.274 h4 1 LIG 0.151492 - 40 H9 6.245 -0.829 17.321 h4 1 LIG 0.148995 - 41 H10 4.604 2.367 11.229 ha 1 LIG 0.165911 - 42 H11 3.836 3.812 9.402 ha 1 LIG 0.153689 - 43 H12 1.535 6.209 7.757 h1 1 LIG 0.060860 - 44 H13 3.046 5.349 8.056 h1 1 LIG 0.060860 - 45 H14 2.321 6.428 9.294 h1 1 LIG 0.060860 - 46 H15 0.606 2.160 12.771 ha 1 LIG 0.183055 - 47 H16 -2.337 3.702 11.971 hn 1 LIG 0.417671 - 48 H17 -0.940 3.041 12.771 hn 1 LIG 0.417671 - 49 H18 -0.110 -0.024 13.635 ha 1 LIG 0.195710 - 50 H19 -3.041 1.091 11.795 h1 1 LIG 0.056915 - 51 H20 -1.477 0.273 11.677 h1 1 LIG 0.056915 - 52 H21 -1.806 1.410 13.025 h1 1 LIG 0.056915 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 24 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 23 1 - 38 21 22 1 - 39 22 43 1 - 40 22 44 1 - 41 22 45 1 - 42 23 24 2 - 43 23 25 1 - 44 24 46 1 - 45 25 26 2 - 46 25 27 1 - 47 27 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265010/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265010/vacuum_sybyl.mol2 deleted file mode 100644 index 3a1bb11..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265010/vacuum_sybyl.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -LIG -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.106 13.568 C.aa 1 LIG 0.065425 - 2 O1 -3.871 -2.359 14.711 O.ab 1 LIG -0.353879 - 3 C2 -2.524 -2.112 14.812 C.ad 1 LIG 0.190763 - 4 C3 -1.748 -2.873 15.676 C.ae 1 LIG -0.222511 - 5 C4 -0.391 -2.616 15.811 C.af 1 LIG -0.223669 - 6 C5 0.219 -1.587 15.091 C.ah 1 LIG 0.272735 - 7 N1 1.606 -1.364 15.328 N.ai 1 LIG -0.567198 - 8 C6 2.537 -0.447 14.770 C.aj 1 LIG 0.446269 - 9 N2 2.173 0.386 13.754 N.ak 1 LIG -0.556354 - 10 C7 3.109 1.240 13.232 C.an 1 LIG 0.211258 - 11 C8 4.409 1.283 13.704 C.ao 1 LIG -0.117588 - 12 N3 4.738 0.498 14.765 N.ap 1 LIG 0.066398 - 13 C9 5.894 0.390 15.487 C.aq 1 LIG -0.163071 - 14 C10 5.600 -0.542 16.516 C.av 1 LIG 0.031144 - 15 N4 4.390 -1.060 16.368 N.aw 1 LIG -0.515643 - 16 C11 3.837 -0.396 15.334 C.ax 1 LIG 0.172016 - 17 C12 2.649 2.150 12.126 C.ay 1 LIG 0.104400 - 18 C13 3.557 2.640 11.169 C.az 1 LIG -0.184105 - 19 C14 3.123 3.457 10.128 C.bb 1 LIG -0.222092 - 20 C15 1.770 3.818 10.023 C.bc 1 LIG 0.211867 - 21 O2 1.329 4.602 8.985 O.bd 1 LIG -0.362410 - 22 C16 2.114 5.688 8.518 C.bf 1 LIG 0.062699 - 23 C17 0.861 3.361 10.992 C.bg 1 LIG -0.054883 - 24 C18 1.305 2.529 12.033 C.bh 1 LIG -0.234320 - 25 C19 -0.615 3.761 10.892 C.bj 1 LIG 0.753326 - 26 O3 -1.075 4.304 9.898 O.bk 1 LIG -0.638870 - 27 N5 -1.353 3.474 11.963 N.bl 1 LIG -0.929673 - 28 C20 -0.555 -0.817 14.195 C.bm 1 LIG -0.299695 - 29 C21 -1.947 -1.091 14.063 C.bn 1 LIG 0.201489 - 30 O4 -2.760 -0.355 13.217 O.bo 1 LIG -0.349655 - 31 C22 -2.231 0.645 12.378 C.bp 1 LIG 0.061730 - 32 H1 -5.336 -3.255 13.586 H.bq 1 LIG 0.054913 - 33 H2 -3.784 -4.090 13.556 H.bs 1 LIG 0.054913 - 34 H3 -4.010 -2.584 12.641 H.bt 1 LIG 0.054913 - 35 H4 -2.203 -3.666 16.256 H.bu 1 LIG 0.154773 - 36 H5 0.197 -3.219 16.494 H.bv 1 LIG 0.144592 - 37 H6 2.004 -1.966 16.027 H.bw 1 LIG 0.364279 - 38 H7 5.176 1.936 13.318 H.bx 1 LIG 0.128195 - 39 H8 6.784 0.971 15.274 H.by 1 LIG 0.151492 - 40 H9 6.245 -0.829 17.321 H.bz 1 LIG 0.148995 - 41 H10 4.604 2.367 11.229 H.cb 1 LIG 0.165911 - 42 H11 3.836 3.812 9.402 H.ci 1 LIG 0.153689 - 43 H12 1.535 6.209 7.757 H.cj 1 LIG 0.060860 - 44 H13 3.046 5.349 8.056 H.ck 1 LIG 0.060860 - 45 H14 2.321 6.428 9.294 H.cm 1 LIG 0.060860 - 46 H15 0.606 2.160 12.771 H.cn 1 LIG 0.183055 - 47 H16 -2.337 3.702 11.971 H.ct 1 LIG 0.417671 - 48 H17 -0.940 3.041 12.771 H.cw 1 LIG 0.417671 - 49 H18 -0.110 -0.024 13.635 H.da 1 LIG 0.195710 - 50 H19 -3.041 1.091 11.795 H.db 1 LIG 0.056915 - 51 H20 -1.477 0.273 11.677 H.dc 1 LIG 0.056915 - 52 H21 -1.806 1.410 13.025 H.dd 1 LIG 0.056915 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 24 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 23 1 - 38 21 22 1 - 39 22 43 1 - 40 22 44 1 - 41 22 45 1 - 42 23 24 2 - 43 23 25 1 - 44 24 46 1 - 45 25 26 2 - 46 25 27 1 - 47 27 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265011/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265011/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265011/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265011/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265011/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265011/L2.frcmod deleted file mode 100644 index 171e4f4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/L2.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of KWFVXABRRIVMTH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-bh 272.700 1.491 -bc-bd 378.600 1.398 -bc-cb 395.700 1.086 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 250.300 1.516 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-bg 65.600 120.770 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bh 66.400 120.330 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-cb 48.700 119.880 -bb-bh-bj 86.200 122.600 -bb-bh-bk 85.400 115.250 -bc-bb-bh 66.400 120.330 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bd-bc-cb 48.700 119.880 -bd-bf-bg 65.600 120.770 -bf-bd-ci 48.700 119.880 -bf-bg-cj 47.300 110.470 -bf-bg-ck 47.300 110.470 -bf-bg-cm 47.300 110.470 -bh-bk-cn 48.700 117.550 -bh-bk-ct 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bg-ck 39.000 107.580 -cj-bg-cm 39.000 107.580 -ck-bg-cm 39.000 107.580 -cn-bk-ct 39.000 117.950 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -bb-bd-bc-cb 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 0.62100 0.01000 -ct 0.62100 0.01000 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265011/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265011/L2.mol2 deleted file mode 100644 index ecfc8dd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/L2.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -L2 -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L2 0.064592 - 2 O1 -3.874 -2.353 14.717 ab 1 L2 -0.353013 - 3 C2 -2.526 -2.106 14.805 ad 1 L2 0.191830 - 4 C3 -1.750 -2.867 15.680 ae 1 L2 -0.222186 - 5 C4 -0.386 -2.611 15.815 af 1 L2 -0.225636 - 6 C5 0.222 -1.583 15.089 ah 1 L2 0.271116 - 7 N1 1.593 -1.349 15.306 ai 1 L2 -0.567184 - 8 C6 2.545 -0.469 14.754 aj 1 L2 0.445487 - 9 N2 2.218 0.355 13.719 ak 1 L2 -0.554971 - 10 C7 3.123 1.241 13.218 an 1 L2 0.212261 - 11 C8 4.421 1.304 13.717 ao 1 L2 -0.119423 - 12 N3 4.748 0.492 14.765 ap 1 L2 0.062083 - 13 C9 5.890 0.384 15.504 aq 1 L2 -0.164159 - 14 C10 5.572 -0.509 16.518 av 1 L2 0.030738 - 15 N4 4.382 -1.054 16.392 aw 1 L2 -0.516940 - 16 C11 3.833 -0.417 15.325 ax 1 L2 0.172145 - 17 C12 2.656 2.156 12.134 ay 1 L2 0.052352 - 18 C13 1.314 2.558 12.042 az 1 L2 -0.241050 - 19 C14 0.866 3.371 10.989 bb 1 L2 0.009973 - 20 C15 1.788 3.808 10.032 bc 1 L2 -0.177554 - 21 C16 3.129 3.450 10.128 bd 1 L2 -0.195413 - 22 C17 3.557 2.628 11.167 bf 1 L2 0.097481 - 23 C18 4.997 2.213 11.210 bg 1 L2 -0.242092 - 24 C19 -0.588 3.730 10.843 bh 1 L2 0.751551 - 25 O2 -1.109 3.702 9.726 bj 1 L2 -0.623311 - 26 N5 -1.218 4.096 11.983 bk 1 L2 -0.926239 - 27 C20 -0.566 -0.826 14.211 bl 1 L2 -0.297605 - 28 C21 -1.939 -1.076 14.058 bm 1 L2 0.201239 - 29 O3 -2.699 -0.308 13.199 bn 1 L2 -0.348575 - 30 C22 -2.002 0.672 12.522 bo 1 L2 0.064589 - 31 H1 -5.329 -3.289 13.594 bp 1 L2 0.056135 - 32 H2 -3.745 -4.067 13.545 bq 1 L2 0.056135 - 33 H3 -4.027 -2.563 12.651 bs 1 L2 0.056135 - 34 H4 -2.210 -3.653 16.260 bt 1 L2 0.158950 - 35 H5 0.191 -3.211 16.503 bu 1 L2 0.188781 - 36 H6 2.026 -1.889 16.044 bv 1 L2 0.362280 - 37 H7 5.172 2.001 13.370 bw 1 L2 0.122200 - 38 H8 6.766 0.973 15.289 bx 1 L2 0.148470 - 39 H9 6.209 -0.834 17.330 by 1 L2 0.148286 - 40 H10 0.607 2.188 12.770 bz 1 L2 0.154184 - 41 H11 1.452 4.421 9.206 cb 1 L2 0.168720 - 42 H12 3.832 3.789 9.380 ci 1 L2 0.150562 - 43 H13 5.535 2.678 10.384 cj 1 L2 0.082478 - 44 H14 5.066 1.128 11.124 ck 1 L2 0.082478 - 45 H15 5.438 2.530 12.155 cm 1 L2 0.082478 - 46 H16 -2.190 4.353 11.927 cn 1 L2 0.405400 - 47 H17 -0.706 4.117 12.849 ct 1 L2 0.405400 - 48 H18 -0.154 -0.020 13.630 cw 1 L2 0.150728 - 49 H19 -2.685 1.221 11.873 da 1 L2 0.056036 - 50 H20 -1.220 0.211 11.919 db 1 L2 0.056036 - 51 H21 -1.552 1.359 13.239 dc 1 L2 0.056036 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 24 1 - 36 20 21 1 - 37 20 41 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265011/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265011/leaprc_header deleted file mode 100644 index 6873ccc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/leaprc_header +++ /dev/null @@ -1,54 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp3" } - { "bh" "C" "sp2" } - { "bj" "O" "sp2" } - { "bk" "N" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265011/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265011/ligand.ac deleted file mode 100644 index 50cc85f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/ligand.ac +++ /dev/null @@ -1,107 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O3 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 19 C14 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 C16 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 22 C17 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 23 C18 MOL 1 4.997 2.213 11.210 0.000000 c3 -ATOM 24 C19 MOL 1 -0.588 3.730 10.843 0.000000 c -ATOM 25 O2 MOL 1 -1.109 3.702 9.726 0.000000 o -ATOM 26 N5 MOL 1 -1.218 4.096 11.983 0.000000 nt -ATOM 27 C20 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 28 C21 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 29 O3 MOL 1 -2.699 -0.308 13.199 0.000000 os -ATOM 30 C22 MOL 1 -2.002 0.672 12.522 0.000000 c3 -ATOM 31 H1 MOL 1 -5.329 -3.289 13.594 0.000000 h1 -ATOM 32 H2 MOL 1 -3.745 -4.067 13.545 0.000000 h1 -ATOM 33 H3 MOL 1 -4.027 -2.563 12.651 0.000000 h1 -ATOM 34 H4 MOL 1 -2.210 -3.653 16.260 0.000000 ha -ATOM 35 H5 MOL 1 0.191 -3.211 16.503 0.000000 ha -ATOM 36 H6 MOL 1 2.026 -1.889 16.044 0.000000 hn -ATOM 37 H7 MOL 1 5.172 2.001 13.370 0.000000 h4 -ATOM 38 H8 MOL 1 6.766 0.973 15.289 0.000000 h4 -ATOM 39 H9 MOL 1 6.209 -0.834 17.330 0.000000 h4 -ATOM 40 H10 MOL 1 0.607 2.188 12.770 0.000000 ha -ATOM 41 H11 MOL 1 1.452 4.421 9.206 0.000000 ha -ATOM 42 H12 MOL 1 3.832 3.789 9.380 0.000000 ha -ATOM 43 H13 MOL 1 5.535 2.678 10.384 0.000000 hc -ATOM 44 H14 MOL 1 5.066 1.128 11.124 0.000000 hc -ATOM 45 H15 MOL 1 5.438 2.530 12.155 0.000000 hc -ATOM 46 H16 MOL 1 -2.190 4.353 11.927 0.000000 hn -ATOM 47 H17 MOL 1 -0.706 4.117 12.849 0.000000 hn -ATOM 48 H18 MOL 1 -0.154 -0.020 13.630 0.000000 ha -ATOM 49 H19 MOL 1 -2.685 1.221 11.873 0.000000 h1 -ATOM 50 H20 MOL 1 -1.220 0.211 11.919 0.000000 h1 -ATOM 51 H21 MOL 1 -1.552 1.359 13.239 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 28 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 34 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 35 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 27 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 36 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 37 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 38 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 39 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 40 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 24 1 C14 C19 -BOND 36 20 21 8 C15 C16 -BOND 37 20 41 1 C15 H11 -BOND 38 21 22 7 C16 C17 -BOND 39 21 42 1 C16 H12 -BOND 40 22 23 1 C17 C18 -BOND 41 23 43 1 C18 H13 -BOND 42 23 44 1 C18 H14 -BOND 43 23 45 1 C18 H15 -BOND 44 24 25 2 C19 O2 -BOND 45 24 26 1 C19 N5 -BOND 46 26 46 1 N5 H16 -BOND 47 26 47 1 N5 H17 -BOND 48 27 28 7 C20 C21 -BOND 49 27 48 1 C20 H18 -BOND 50 28 29 1 C21 O3 -BOND 51 29 30 1 O3 C22 -BOND 52 30 49 1 C22 H19 -BOND 53 30 50 1 C22 H20 -BOND 54 30 51 1 C22 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265011/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265011/ligand.stxff deleted file mode 100644 index e8162f2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/ligand.stxff +++ /dev/null @@ -1,154 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265011/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265011/vacuum.frcmod deleted file mode 100644 index 171e4f4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/vacuum.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of KWFVXABRRIVMTH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-bh 272.700 1.491 -bc-bd 378.600 1.398 -bc-cb 395.700 1.086 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 250.300 1.516 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-bg 65.600 120.770 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bh 66.400 120.330 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-cb 48.700 119.880 -bb-bh-bj 86.200 122.600 -bb-bh-bk 85.400 115.250 -bc-bb-bh 66.400 120.330 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bd-bc-cb 48.700 119.880 -bd-bf-bg 65.600 120.770 -bf-bd-ci 48.700 119.880 -bf-bg-cj 47.300 110.470 -bf-bg-ck 47.300 110.470 -bf-bg-cm 47.300 110.470 -bh-bk-cn 48.700 117.550 -bh-bk-ct 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bg-ck 39.000 107.580 -cj-bg-cm 39.000 107.580 -ck-bg-cm 39.000 107.580 -cn-bk-ct 39.000 117.950 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -bb-bd-bc-cb 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 0.62100 0.01000 -ct 0.62100 0.01000 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265011/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265011/vacuum.mol2 deleted file mode 100644 index fdcc88b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/vacuum.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.064592 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.353013 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.191830 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.222186 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.225636 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.271116 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.567184 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.445487 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.554971 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.212261 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.119423 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.062083 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.164159 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.030738 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.516940 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.172145 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.052352 - 18 C13 1.314 2.558 12.042 az 1 LIG -0.241050 - 19 C14 0.866 3.371 10.989 bb 1 LIG 0.009973 - 20 C15 1.788 3.808 10.032 bc 1 LIG -0.177554 - 21 C16 3.129 3.450 10.128 bd 1 LIG -0.195413 - 22 C17 3.557 2.628 11.167 bf 1 LIG 0.097481 - 23 C18 4.997 2.213 11.210 bg 1 LIG -0.242092 - 24 C19 -0.588 3.730 10.843 bh 1 LIG 0.751551 - 25 O2 -1.109 3.702 9.726 bj 1 LIG -0.623311 - 26 N5 -1.218 4.096 11.983 bk 1 LIG -0.926239 - 27 C20 -0.566 -0.826 14.211 bl 1 LIG -0.297605 - 28 C21 -1.939 -1.076 14.058 bm 1 LIG 0.201239 - 29 O3 -2.699 -0.308 13.199 bn 1 LIG -0.348575 - 30 C22 -2.002 0.672 12.522 bo 1 LIG 0.064589 - 31 H1 -5.329 -3.289 13.594 bp 1 LIG 0.056135 - 32 H2 -3.745 -4.067 13.545 bq 1 LIG 0.056135 - 33 H3 -4.027 -2.563 12.651 bs 1 LIG 0.056135 - 34 H4 -2.210 -3.653 16.260 bt 1 LIG 0.158950 - 35 H5 0.191 -3.211 16.503 bu 1 LIG 0.188781 - 36 H6 2.026 -1.889 16.044 bv 1 LIG 0.362280 - 37 H7 5.172 2.001 13.370 bw 1 LIG 0.122200 - 38 H8 6.766 0.973 15.289 bx 1 LIG 0.148470 - 39 H9 6.209 -0.834 17.330 by 1 LIG 0.148286 - 40 H10 0.607 2.188 12.770 bz 1 LIG 0.154184 - 41 H11 1.452 4.421 9.206 cb 1 LIG 0.168720 - 42 H12 3.832 3.789 9.380 ci 1 LIG 0.150562 - 43 H13 5.535 2.678 10.384 cj 1 LIG 0.082478 - 44 H14 5.066 1.128 11.124 ck 1 LIG 0.082478 - 45 H15 5.438 2.530 12.155 cm 1 LIG 0.082478 - 46 H16 -2.190 4.353 11.927 cn 1 LIG 0.405400 - 47 H17 -0.706 4.117 12.849 ct 1 LIG 0.405400 - 48 H18 -0.154 -0.020 13.630 cw 1 LIG 0.150728 - 49 H19 -2.685 1.221 11.873 da 1 LIG 0.056036 - 50 H20 -1.220 0.211 11.919 db 1 LIG 0.056036 - 51 H21 -1.552 1.359 13.239 dc 1 LIG 0.056036 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 24 1 - 36 20 21 1 - 37 20 41 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265011/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265011/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265011/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265011/vacuum_gaff.frcmod deleted file mode 100644 index 171e4f4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/vacuum_gaff.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of KWFVXABRRIVMTH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-bh 272.700 1.491 -bc-bd 378.600 1.398 -bc-cb 395.700 1.086 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 250.300 1.516 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-bg 65.600 120.770 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bh 66.400 120.330 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-cb 48.700 119.880 -bb-bh-bj 86.200 122.600 -bb-bh-bk 85.400 115.250 -bc-bb-bh 66.400 120.330 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bd-bc-cb 48.700 119.880 -bd-bf-bg 65.600 120.770 -bf-bd-ci 48.700 119.880 -bf-bg-cj 47.300 110.470 -bf-bg-ck 47.300 110.470 -bf-bg-cm 47.300 110.470 -bh-bk-cn 48.700 117.550 -bh-bk-ct 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bg-ck 39.000 107.580 -cj-bg-cm 39.000 107.580 -ck-bg-cm 39.000 107.580 -cn-bk-ct 39.000 117.950 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bb-bc-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-bh 1.100000 180.000 2.0 -bb-bd-bc-cb 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bb-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 0.62100 0.01000 -ct 0.62100 0.01000 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265011/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265011/vacuum_stxat.mol2 deleted file mode 100644 index 021c5a9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/vacuum_stxat.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.064592 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.353013 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.191830 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.222186 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.225636 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.271116 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.567184 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.445487 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.554971 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.212261 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.119423 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.062083 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.164159 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.030738 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.516940 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.172145 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.052352 - 18 C13 1.314 2.558 12.042 ca 1 LIG -0.241050 - 19 C14 0.866 3.371 10.989 ca 1 LIG 0.009973 - 20 C15 1.788 3.808 10.032 ca 1 LIG -0.177554 - 21 C16 3.129 3.450 10.128 ca 1 LIG -0.195413 - 22 C17 3.557 2.628 11.167 ca 1 LIG 0.097481 - 23 C18 4.997 2.213 11.210 c3 1 LIG -0.242092 - 24 C19 -0.588 3.730 10.843 c 1 LIG 0.751551 - 25 O2 -1.109 3.702 9.726 o 1 LIG -0.623311 - 26 N5 -1.218 4.096 11.983 nt 1 LIG -0.926239 - 27 C20 -0.566 -0.826 14.211 ca 1 LIG -0.297605 - 28 C21 -1.939 -1.076 14.058 ca 1 LIG 0.201239 - 29 O3 -2.699 -0.308 13.199 os 1 LIG -0.348575 - 30 C22 -2.002 0.672 12.522 c3 1 LIG 0.064589 - 31 H1 -5.329 -3.289 13.594 h1 1 LIG 0.056135 - 32 H2 -3.745 -4.067 13.545 h1 1 LIG 0.056135 - 33 H3 -4.027 -2.563 12.651 h1 1 LIG 0.056135 - 34 H4 -2.210 -3.653 16.260 ha 1 LIG 0.158950 - 35 H5 0.191 -3.211 16.503 ha 1 LIG 0.188781 - 36 H6 2.026 -1.889 16.044 hn 1 LIG 0.362280 - 37 H7 5.172 2.001 13.370 h4 1 LIG 0.122200 - 38 H8 6.766 0.973 15.289 h4 1 LIG 0.148470 - 39 H9 6.209 -0.834 17.330 h4 1 LIG 0.148286 - 40 H10 0.607 2.188 12.770 ha 1 LIG 0.154184 - 41 H11 1.452 4.421 9.206 ha 1 LIG 0.168720 - 42 H12 3.832 3.789 9.380 ha 1 LIG 0.150562 - 43 H13 5.535 2.678 10.384 hc 1 LIG 0.082478 - 44 H14 5.066 1.128 11.124 hc 1 LIG 0.082478 - 45 H15 5.438 2.530 12.155 hc 1 LIG 0.082478 - 46 H16 -2.190 4.353 11.927 hn 1 LIG 0.405400 - 47 H17 -0.706 4.117 12.849 hn 1 LIG 0.405400 - 48 H18 -0.154 -0.020 13.630 ha 1 LIG 0.150728 - 49 H19 -2.685 1.221 11.873 h1 1 LIG 0.056036 - 50 H20 -1.220 0.211 11.919 h1 1 LIG 0.056036 - 51 H21 -1.552 1.359 13.239 h1 1 LIG 0.056036 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 24 1 - 36 20 21 1 - 37 20 41 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265011/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265011/vacuum_sybyl.mol2 deleted file mode 100644 index de19a31..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265011/vacuum_sybyl.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.064592 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.353013 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.191830 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.222186 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.225636 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.271116 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.567184 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.445487 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.554971 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.212261 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.119423 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.062083 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.164159 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.030738 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.516940 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.172145 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.052352 - 18 C13 1.314 2.558 12.042 C.az 1 LIG -0.241050 - 19 C14 0.866 3.371 10.989 C.bb 1 LIG 0.009973 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG -0.177554 - 21 C16 3.129 3.450 10.128 C.bd 1 LIG -0.195413 - 22 C17 3.557 2.628 11.167 C.bf 1 LIG 0.097481 - 23 C18 4.997 2.213 11.210 C.bg 1 LIG -0.242092 - 24 C19 -0.588 3.730 10.843 C.bh 1 LIG 0.751551 - 25 O2 -1.109 3.702 9.726 O.bj 1 LIG -0.623311 - 26 N5 -1.218 4.096 11.983 N.bk 1 LIG -0.926239 - 27 C20 -0.566 -0.826 14.211 C.bl 1 LIG -0.297605 - 28 C21 -1.939 -1.076 14.058 C.bm 1 LIG 0.201239 - 29 O3 -2.699 -0.308 13.199 O.bn 1 LIG -0.348575 - 30 C22 -2.002 0.672 12.522 C.bo 1 LIG 0.064589 - 31 H1 -5.329 -3.289 13.594 H.bp 1 LIG 0.056135 - 32 H2 -3.745 -4.067 13.545 H.bq 1 LIG 0.056135 - 33 H3 -4.027 -2.563 12.651 H.bs 1 LIG 0.056135 - 34 H4 -2.210 -3.653 16.260 H.bt 1 LIG 0.158950 - 35 H5 0.191 -3.211 16.503 H.bu 1 LIG 0.188781 - 36 H6 2.026 -1.889 16.044 H.bv 1 LIG 0.362280 - 37 H7 5.172 2.001 13.370 H.bw 1 LIG 0.122200 - 38 H8 6.766 0.973 15.289 H.bx 1 LIG 0.148470 - 39 H9 6.209 -0.834 17.330 H.by 1 LIG 0.148286 - 40 H10 0.607 2.188 12.770 H.bz 1 LIG 0.154184 - 41 H11 1.452 4.421 9.206 H.cb 1 LIG 0.168720 - 42 H12 3.832 3.789 9.380 H.ci 1 LIG 0.150562 - 43 H13 5.535 2.678 10.384 H.cj 1 LIG 0.082478 - 44 H14 5.066 1.128 11.124 H.ck 1 LIG 0.082478 - 45 H15 5.438 2.530 12.155 H.cm 1 LIG 0.082478 - 46 H16 -2.190 4.353 11.927 H.cn 1 LIG 0.405400 - 47 H17 -0.706 4.117 12.849 H.ct 1 LIG 0.405400 - 48 H18 -0.154 -0.020 13.630 H.cw 1 LIG 0.150728 - 49 H19 -2.685 1.221 11.873 H.da 1 LIG 0.056036 - 50 H20 -1.220 0.211 11.919 H.db 1 LIG 0.056036 - 51 H21 -1.552 1.359 13.239 H.dc 1 LIG 0.056036 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 24 1 - 36 20 21 1 - 37 20 41 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265012/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265012/L1.frcmod deleted file mode 100644 index 0cfc118..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/L1.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of RMKJMIBDFCHONT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-ci 527.300 1.013 -bg-cj 527.300 1.013 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 378.600 1.398 -bl-cm 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cn 375.900 1.097 -bo-ct 375.900 1.097 -bo-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cm 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bh 68.800 120.020 -ay-bk-ck 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 89.300 118.960 -bc-bh-bk 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-ci 48.700 117.550 -bd-bg-cj 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bk-ck 48.700 119.880 -bj-bh-bk 89.300 118.960 -bl-bm-bn 87.300 119.200 -bm-bl-cm 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cn 62.400 109.780 -bn-bo-ct 62.400 109.780 -bn-bo-cw 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bg-cj 39.000 117.950 -cn-bo-ct 38.800 108.460 -cn-bo-cw 38.800 108.460 -ct-bo-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ay-bh-bk-ck 1.100000 180.000 2.0 -ah-bm-bl-cm 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 0.62100 0.01000 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265012/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265012/L1.mol2 deleted file mode 100644 index 2117582..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/L1.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -L1 -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.107 13.565 aa 1 L1 0.064392 - 2 O1 -3.872 -2.357 14.707 ab 1 L1 -0.351836 - 3 C2 -2.525 -2.109 14.812 ad 1 L1 0.192505 - 4 C3 -1.753 -2.868 15.680 ae 1 L1 -0.221972 - 5 C4 -0.396 -2.607 15.822 af 1 L1 -0.224935 - 6 C5 0.220 -1.581 15.100 ah 1 L1 0.271231 - 7 N1 1.602 -1.358 15.344 ai 1 L1 -0.564816 - 8 C6 2.529 -0.438 14.788 aj 1 L1 0.447054 - 9 N2 2.161 0.391 13.769 ak 1 L1 -0.552581 - 10 C7 3.105 1.226 13.232 an 1 L1 0.211643 - 11 C8 4.405 1.272 13.704 ao 1 L1 -0.115437 - 12 N3 4.740 0.489 14.763 ap 1 L1 0.066466 - 13 C9 5.895 0.391 15.485 aq 1 L1 -0.162769 - 14 C10 5.604 -0.548 16.510 av 1 L1 0.031982 - 15 N4 4.390 -1.060 16.362 aw 1 L1 -0.512803 - 16 C11 3.836 -0.396 15.335 ax 1 L1 0.173537 - 17 C12 2.646 2.127 12.132 ay 1 L1 0.120161 - 18 C13 3.554 2.636 11.184 az 1 L1 -0.197235 - 19 C14 3.114 3.470 10.156 bb 1 L1 -0.175517 - 20 C15 1.762 3.821 10.064 bc 1 L1 -0.053038 - 21 C16 1.304 4.727 8.927 bd 1 L1 0.755103 - 22 O2 2.113 5.352 8.234 bf 1 L1 -0.632404 - 23 N5 -0.009 4.769 8.720 bg 1 L1 -0.927934 - 24 C17 0.853 3.322 11.025 bh 1 L1 0.163761 - 25 F1 -0.458 3.657 10.981 bj 1 L1 -0.173410 - 26 C18 1.298 2.486 12.037 bk 1 L1 -0.255941 - 27 C19 -0.555 -0.812 14.198 bl 1 L1 -0.296956 - 28 C20 -1.940 -1.080 14.063 bm 1 L1 0.202029 - 29 O3 -2.742 -0.336 13.211 bn 1 L1 -0.347660 - 30 C21 -2.220 0.709 12.409 bo 1 L1 0.064097 - 31 H1 -5.337 -3.250 13.581 bp 1 L1 0.056376 - 32 H2 -3.788 -4.093 13.559 bq 1 L1 0.056376 - 33 H3 -4.002 -2.590 12.639 bs 1 L1 0.056376 - 34 H4 -2.213 -3.657 16.260 bt 1 L1 0.158373 - 35 H5 0.194 -3.199 16.512 bu 1 L1 0.186120 - 36 H6 1.997 -1.952 16.060 bv 1 L1 0.364108 - 37 H7 5.164 1.938 13.320 bw 1 L1 0.125769 - 38 H8 6.774 0.986 15.276 bx 1 L1 0.152351 - 39 H9 6.251 -0.844 17.318 by 1 L1 0.151884 - 40 H10 4.601 2.366 11.238 bz 1 L1 0.155788 - 41 H11 3.818 3.836 9.420 cb 1 L1 0.190473 - 42 H12 -0.383 5.315 7.957 ci 1 L1 0.419643 - 43 H13 -0.630 4.231 9.299 cj 1 L1 0.419643 - 44 H14 0.597 2.120 12.771 ck 1 L1 0.188148 - 45 H15 -0.113 -0.020 13.628 cm 1 L1 0.151790 - 46 H16 -3.041 1.120 11.819 cn 1 L1 0.056689 - 47 H17 -1.462 0.343 11.713 ct 1 L1 0.056689 - 48 H18 -1.821 1.512 13.031 cw 1 L1 0.056689 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265012/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265012/L2.frcmod deleted file mode 100644 index 0cfc118..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/L2.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of RMKJMIBDFCHONT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-ci 527.300 1.013 -bg-cj 527.300 1.013 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 378.600 1.398 -bl-cm 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cn 375.900 1.097 -bo-ct 375.900 1.097 -bo-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cm 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bh 68.800 120.020 -ay-bk-ck 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 89.300 118.960 -bc-bh-bk 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-ci 48.700 117.550 -bd-bg-cj 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bk-ck 48.700 119.880 -bj-bh-bk 89.300 118.960 -bl-bm-bn 87.300 119.200 -bm-bl-cm 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cn 62.400 109.780 -bn-bo-ct 62.400 109.780 -bn-bo-cw 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bg-cj 39.000 117.950 -cn-bo-ct 38.800 108.460 -cn-bo-cw 38.800 108.460 -ct-bo-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ay-bh-bk-ck 1.100000 180.000 2.0 -ah-bm-bl-cm 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 0.62100 0.01000 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265012/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265012/L2.mol2 deleted file mode 100644 index e1f206e..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/L2.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -L2 -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.107 13.565 aa 1 L2 0.064392 - 2 O1 -3.872 -2.357 14.707 ab 1 L2 -0.351836 - 3 C2 -2.525 -2.109 14.812 ad 1 L2 0.192505 - 4 C3 -1.753 -2.868 15.680 ae 1 L2 -0.221972 - 5 C4 -0.396 -2.607 15.822 af 1 L2 -0.224935 - 6 C5 0.220 -1.581 15.100 ah 1 L2 0.271231 - 7 N1 1.602 -1.358 15.344 ai 1 L2 -0.564816 - 8 C6 2.529 -0.438 14.788 aj 1 L2 0.447054 - 9 N2 2.161 0.391 13.769 ak 1 L2 -0.552581 - 10 C7 3.105 1.226 13.232 an 1 L2 0.211643 - 11 C8 4.405 1.272 13.704 ao 1 L2 -0.115437 - 12 N3 4.740 0.489 14.763 ap 1 L2 0.066466 - 13 C9 5.895 0.391 15.485 aq 1 L2 -0.162769 - 14 C10 5.604 -0.548 16.510 av 1 L2 0.031982 - 15 N4 4.390 -1.060 16.362 aw 1 L2 -0.512803 - 16 C11 3.836 -0.396 15.335 ax 1 L2 0.173537 - 17 C12 2.646 2.127 12.132 ay 1 L2 0.120161 - 18 C13 3.554 2.636 11.184 az 1 L2 -0.197235 - 19 C14 3.114 3.470 10.156 bb 1 L2 -0.175517 - 20 C15 1.762 3.821 10.064 bc 1 L2 -0.053038 - 21 C16 1.304 4.727 8.927 bd 1 L2 0.755103 - 22 O2 2.113 5.352 8.234 bf 1 L2 -0.632404 - 23 N5 -0.009 4.769 8.720 bg 1 L2 -0.927934 - 24 C17 0.853 3.322 11.025 bh 1 L2 0.163761 - 25 F1 -0.458 3.657 10.981 bj 1 L2 -0.173410 - 26 C18 1.298 2.486 12.037 bk 1 L2 -0.255941 - 27 C19 -0.555 -0.812 14.198 bl 1 L2 -0.296956 - 28 C20 -1.940 -1.080 14.063 bm 1 L2 0.202029 - 29 O3 -2.742 -0.336 13.211 bn 1 L2 -0.347660 - 30 C21 -2.220 0.709 12.409 bo 1 L2 0.064097 - 31 H1 -5.337 -3.250 13.581 bp 1 L2 0.056376 - 32 H2 -3.788 -4.093 13.559 bq 1 L2 0.056376 - 33 H3 -4.002 -2.590 12.639 bs 1 L2 0.056376 - 34 H4 -2.213 -3.657 16.260 bt 1 L2 0.158373 - 35 H5 0.194 -3.199 16.512 bu 1 L2 0.186120 - 36 H6 1.997 -1.952 16.060 bv 1 L2 0.364108 - 37 H7 5.164 1.938 13.320 bw 1 L2 0.125769 - 38 H8 6.774 0.986 15.276 bx 1 L2 0.152351 - 39 H9 6.251 -0.844 17.318 by 1 L2 0.151884 - 40 H10 4.601 2.366 11.238 bz 1 L2 0.155788 - 41 H11 3.818 3.836 9.420 cb 1 L2 0.190473 - 42 H12 -0.383 5.315 7.957 ci 1 L2 0.419643 - 43 H13 -0.630 4.231 9.299 cj 1 L2 0.419643 - 44 H14 0.597 2.120 12.771 ck 1 L2 0.188148 - 45 H15 -0.113 -0.020 13.628 cm 1 L2 0.151790 - 46 H16 -3.041 1.120 11.819 cn 1 L2 0.056689 - 47 H17 -1.462 0.343 11.713 ct 1 L2 0.056689 - 48 H18 -1.821 1.512 13.031 cw 1 L2 0.056689 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265012/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265012/leaprc_header deleted file mode 100644 index 161b40b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/leaprc_header +++ /dev/null @@ -1,51 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "O" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp2" } - { "bj" "F" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265012/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265012/ligand.ac deleted file mode 100644 index 95e87f8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/ligand.ac +++ /dev/null @@ -1,101 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H18 C21 N5 O3 F1 -ATOM 1 C1 MOL 1 -4.256 -3.107 13.565 0.000000 c3 -ATOM 2 O1 MOL 1 -3.872 -2.357 14.707 0.000000 os -ATOM 3 C2 MOL 1 -2.525 -2.109 14.812 0.000000 ca -ATOM 4 C3 MOL 1 -1.753 -2.868 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.396 -2.607 15.822 0.000000 ca -ATOM 6 C5 MOL 1 0.220 -1.581 15.100 0.000000 ca -ATOM 7 N1 MOL 1 1.602 -1.358 15.344 0.000000 nu -ATOM 8 C6 MOL 1 2.529 -0.438 14.788 0.000000 cc -ATOM 9 N2 MOL 1 2.161 0.391 13.769 0.000000 nd -ATOM 10 C7 MOL 1 3.105 1.226 13.232 0.000000 cd -ATOM 11 C8 MOL 1 4.405 1.272 13.704 0.000000 cc -ATOM 12 N3 MOL 1 4.740 0.489 14.763 0.000000 na -ATOM 13 C9 MOL 1 5.895 0.391 15.485 0.000000 cc -ATOM 14 C10 MOL 1 5.604 -0.548 16.510 0.000000 cd -ATOM 15 N4 MOL 1 4.390 -1.060 16.362 0.000000 nd -ATOM 16 C11 MOL 1 3.836 -0.396 15.335 0.000000 cc -ATOM 17 C12 MOL 1 2.646 2.127 12.132 0.000000 ca -ATOM 18 C13 MOL 1 3.554 2.636 11.184 0.000000 ca -ATOM 19 C14 MOL 1 3.114 3.470 10.156 0.000000 ca -ATOM 20 C15 MOL 1 1.762 3.821 10.064 0.000000 ca -ATOM 21 C16 MOL 1 1.304 4.727 8.927 0.000000 c -ATOM 22 O2 MOL 1 2.113 5.352 8.234 0.000000 o -ATOM 23 N5 MOL 1 -0.009 4.769 8.720 0.000000 nt -ATOM 24 C17 MOL 1 0.853 3.322 11.025 0.000000 ca -ATOM 25 F1 MOL 1 -0.458 3.657 10.981 0.000000 f -ATOM 26 C18 MOL 1 1.298 2.486 12.037 0.000000 ca -ATOM 27 C19 MOL 1 -0.555 -0.812 14.198 0.000000 ca -ATOM 28 C20 MOL 1 -1.940 -1.080 14.063 0.000000 ca -ATOM 29 O3 MOL 1 -2.742 -0.336 13.211 0.000000 os -ATOM 30 C21 MOL 1 -2.220 0.709 12.409 0.000000 c3 -ATOM 31 H1 MOL 1 -5.337 -3.250 13.581 0.000000 h1 -ATOM 32 H2 MOL 1 -3.788 -4.093 13.559 0.000000 h1 -ATOM 33 H3 MOL 1 -4.002 -2.590 12.639 0.000000 h1 -ATOM 34 H4 MOL 1 -2.213 -3.657 16.260 0.000000 ha -ATOM 35 H5 MOL 1 0.194 -3.199 16.512 0.000000 ha -ATOM 36 H6 MOL 1 1.997 -1.952 16.060 0.000000 hn -ATOM 37 H7 MOL 1 5.164 1.938 13.320 0.000000 h4 -ATOM 38 H8 MOL 1 6.774 0.986 15.276 0.000000 h4 -ATOM 39 H9 MOL 1 6.251 -0.844 17.318 0.000000 h4 -ATOM 40 H10 MOL 1 4.601 2.366 11.238 0.000000 ha -ATOM 41 H11 MOL 1 3.818 3.836 9.420 0.000000 ha -ATOM 42 H12 MOL 1 -0.383 5.315 7.957 0.000000 hn -ATOM 43 H13 MOL 1 -0.630 4.231 9.299 0.000000 hn -ATOM 44 H14 MOL 1 0.597 2.120 12.771 0.000000 ha -ATOM 45 H15 MOL 1 -0.113 -0.020 13.628 0.000000 ha -ATOM 46 H16 MOL 1 -3.041 1.120 11.819 0.000000 h1 -ATOM 47 H17 MOL 1 -1.462 0.343 11.713 0.000000 h1 -ATOM 48 H18 MOL 1 -1.821 1.512 13.031 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 28 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 34 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 35 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 27 8 C5 C19 -BOND 14 7 8 1 N1 C6 -BOND 15 7 36 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 37 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 38 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 39 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 26 8 C12 C18 -BOND 32 18 19 8 C13 C14 -BOND 33 18 40 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 41 1 C14 H11 -BOND 36 20 21 1 C15 C16 -BOND 37 20 24 8 C15 C17 -BOND 38 21 22 2 C16 O2 -BOND 39 21 23 1 C16 N5 -BOND 40 23 42 1 N5 H12 -BOND 41 23 43 1 N5 H13 -BOND 42 24 25 1 C17 F1 -BOND 43 24 26 7 C17 C18 -BOND 44 26 44 1 C18 H14 -BOND 45 27 28 7 C19 C20 -BOND 46 27 45 1 C19 H15 -BOND 47 28 29 1 C20 O3 -BOND 48 29 30 1 O3 C21 -BOND 49 30 46 1 C21 H16 -BOND 50 30 47 1 C21 H17 -BOND 51 30 48 1 C21 H18 diff --git a/atm/syk/input/forcefield/CHEMBL3265012/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265012/ligand.stxff deleted file mode 100644 index 91eea04..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/ligand.stxff +++ /dev/null @@ -1,150 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype f LJ12_6 19.000 3.0342 0.0832 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan -bondterm ca f harmonic 1.349 353.60 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm ca ca f harmonic 118.960 89.300 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca f amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm f ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan -improperterm ca ca ca f amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265012/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265012/vacuum.frcmod deleted file mode 100644 index 0cfc118..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/vacuum.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of RMKJMIBDFCHONT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-ci 527.300 1.013 -bg-cj 527.300 1.013 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 378.600 1.398 -bl-cm 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cn 375.900 1.097 -bo-ct 375.900 1.097 -bo-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cm 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bh 68.800 120.020 -ay-bk-ck 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 89.300 118.960 -bc-bh-bk 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-ci 48.700 117.550 -bd-bg-cj 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bk-ck 48.700 119.880 -bj-bh-bk 89.300 118.960 -bl-bm-bn 87.300 119.200 -bm-bl-cm 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cn 62.400 109.780 -bn-bo-ct 62.400 109.780 -bn-bo-cw 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bg-cj 39.000 117.950 -cn-bo-ct 38.800 108.460 -cn-bo-cw 38.800 108.460 -ct-bo-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ay-bh-bk-ck 1.100000 180.000 2.0 -ah-bm-bl-cm 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 0.62100 0.01000 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265012/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265012/vacuum.mol2 deleted file mode 100644 index 662c830..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/vacuum.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.107 13.565 aa 1 LIG 0.064392 - 2 O1 -3.872 -2.357 14.707 ab 1 LIG -0.351836 - 3 C2 -2.525 -2.109 14.812 ad 1 LIG 0.192505 - 4 C3 -1.753 -2.868 15.680 ae 1 LIG -0.221972 - 5 C4 -0.396 -2.607 15.822 af 1 LIG -0.224935 - 6 C5 0.220 -1.581 15.100 ah 1 LIG 0.271231 - 7 N1 1.602 -1.358 15.344 ai 1 LIG -0.564816 - 8 C6 2.529 -0.438 14.788 aj 1 LIG 0.447054 - 9 N2 2.161 0.391 13.769 ak 1 LIG -0.552581 - 10 C7 3.105 1.226 13.232 an 1 LIG 0.211643 - 11 C8 4.405 1.272 13.704 ao 1 LIG -0.115437 - 12 N3 4.740 0.489 14.763 ap 1 LIG 0.066466 - 13 C9 5.895 0.391 15.485 aq 1 LIG -0.162769 - 14 C10 5.604 -0.548 16.510 av 1 LIG 0.031982 - 15 N4 4.390 -1.060 16.362 aw 1 LIG -0.512803 - 16 C11 3.836 -0.396 15.335 ax 1 LIG 0.173537 - 17 C12 2.646 2.127 12.132 ay 1 LIG 0.120161 - 18 C13 3.554 2.636 11.184 az 1 LIG -0.197235 - 19 C14 3.114 3.470 10.156 bb 1 LIG -0.175517 - 20 C15 1.762 3.821 10.064 bc 1 LIG -0.053038 - 21 C16 1.304 4.727 8.927 bd 1 LIG 0.755103 - 22 O2 2.113 5.352 8.234 bf 1 LIG -0.632404 - 23 N5 -0.009 4.769 8.720 bg 1 LIG -0.927934 - 24 C17 0.853 3.322 11.025 bh 1 LIG 0.163761 - 25 F1 -0.458 3.657 10.981 bj 1 LIG -0.173410 - 26 C18 1.298 2.486 12.037 bk 1 LIG -0.255941 - 27 C19 -0.555 -0.812 14.198 bl 1 LIG -0.296956 - 28 C20 -1.940 -1.080 14.063 bm 1 LIG 0.202029 - 29 O3 -2.742 -0.336 13.211 bn 1 LIG -0.347660 - 30 C21 -2.220 0.709 12.409 bo 1 LIG 0.064097 - 31 H1 -5.337 -3.250 13.581 bp 1 LIG 0.056376 - 32 H2 -3.788 -4.093 13.559 bq 1 LIG 0.056376 - 33 H3 -4.002 -2.590 12.639 bs 1 LIG 0.056376 - 34 H4 -2.213 -3.657 16.260 bt 1 LIG 0.158373 - 35 H5 0.194 -3.199 16.512 bu 1 LIG 0.186120 - 36 H6 1.997 -1.952 16.060 bv 1 LIG 0.364108 - 37 H7 5.164 1.938 13.320 bw 1 LIG 0.125769 - 38 H8 6.774 0.986 15.276 bx 1 LIG 0.152351 - 39 H9 6.251 -0.844 17.318 by 1 LIG 0.151884 - 40 H10 4.601 2.366 11.238 bz 1 LIG 0.155788 - 41 H11 3.818 3.836 9.420 cb 1 LIG 0.190473 - 42 H12 -0.383 5.315 7.957 ci 1 LIG 0.419643 - 43 H13 -0.630 4.231 9.299 cj 1 LIG 0.419643 - 44 H14 0.597 2.120 12.771 ck 1 LIG 0.188148 - 45 H15 -0.113 -0.020 13.628 cm 1 LIG 0.151790 - 46 H16 -3.041 1.120 11.819 cn 1 LIG 0.056689 - 47 H17 -1.462 0.343 11.713 ct 1 LIG 0.056689 - 48 H18 -1.821 1.512 13.031 cw 1 LIG 0.056689 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265012/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265012/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265012/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265012/vacuum_gaff.frcmod deleted file mode 100644 index 0cfc118..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/vacuum_gaff.frcmod +++ /dev/null @@ -1,374 +0,0 @@ -Force Field parameters of RMKJMIBDFCHONT-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 18.988 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-ci 527.300 1.013 -bg-cj 527.300 1.013 -bh-bj 353.600 1.349 -bh-bk 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 378.600 1.398 -bl-cm 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cn 375.900 1.097 -bo-ct 375.900 1.097 -bo-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cm 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bh 68.800 120.020 -ay-bk-ck 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 89.300 118.960 -bc-bh-bk 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-ci 48.700 117.550 -bd-bg-cj 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bk-ck 48.700 119.880 -bj-bh-bk 89.300 118.960 -bl-bm-bn 87.300 119.200 -bm-bl-cm 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cn 62.400 109.780 -bn-bo-ct 62.400 109.780 -bn-bo-cw 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bg-cj 39.000 117.950 -cn-bo-ct 38.800 108.460 -cn-bo-cw 38.800 108.460 -ct-bo-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ay-bh-bk-ck 1.100000 180.000 2.0 -ah-bm-bl-cm 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.70288 0.08320 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 0.62100 0.01000 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265012/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265012/vacuum_stxat.mol2 deleted file mode 100644 index 1eb4223..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/vacuum_stxat.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.107 13.565 c3 1 LIG 0.064392 - 2 O1 -3.872 -2.357 14.707 os 1 LIG -0.351836 - 3 C2 -2.525 -2.109 14.812 ca 1 LIG 0.192505 - 4 C3 -1.753 -2.868 15.680 ca 1 LIG -0.221972 - 5 C4 -0.396 -2.607 15.822 ca 1 LIG -0.224935 - 6 C5 0.220 -1.581 15.100 ca 1 LIG 0.271231 - 7 N1 1.602 -1.358 15.344 nu 1 LIG -0.564816 - 8 C6 2.529 -0.438 14.788 cc 1 LIG 0.447054 - 9 N2 2.161 0.391 13.769 nd 1 LIG -0.552581 - 10 C7 3.105 1.226 13.232 cd 1 LIG 0.211643 - 11 C8 4.405 1.272 13.704 cc 1 LIG -0.115437 - 12 N3 4.740 0.489 14.763 na 1 LIG 0.066466 - 13 C9 5.895 0.391 15.485 cc 1 LIG -0.162769 - 14 C10 5.604 -0.548 16.510 cd 1 LIG 0.031982 - 15 N4 4.390 -1.060 16.362 nd 1 LIG -0.512803 - 16 C11 3.836 -0.396 15.335 cc 1 LIG 0.173537 - 17 C12 2.646 2.127 12.132 ca 1 LIG 0.120161 - 18 C13 3.554 2.636 11.184 ca 1 LIG -0.197235 - 19 C14 3.114 3.470 10.156 ca 1 LIG -0.175517 - 20 C15 1.762 3.821 10.064 ca 1 LIG -0.053038 - 21 C16 1.304 4.727 8.927 c 1 LIG 0.755103 - 22 O2 2.113 5.352 8.234 o 1 LIG -0.632404 - 23 N5 -0.009 4.769 8.720 nt 1 LIG -0.927934 - 24 C17 0.853 3.322 11.025 ca 1 LIG 0.163761 - 25 F1 -0.458 3.657 10.981 f 1 LIG -0.173410 - 26 C18 1.298 2.486 12.037 ca 1 LIG -0.255941 - 27 C19 -0.555 -0.812 14.198 ca 1 LIG -0.296956 - 28 C20 -1.940 -1.080 14.063 ca 1 LIG 0.202029 - 29 O3 -2.742 -0.336 13.211 os 1 LIG -0.347660 - 30 C21 -2.220 0.709 12.409 c3 1 LIG 0.064097 - 31 H1 -5.337 -3.250 13.581 h1 1 LIG 0.056376 - 32 H2 -3.788 -4.093 13.559 h1 1 LIG 0.056376 - 33 H3 -4.002 -2.590 12.639 h1 1 LIG 0.056376 - 34 H4 -2.213 -3.657 16.260 ha 1 LIG 0.158373 - 35 H5 0.194 -3.199 16.512 ha 1 LIG 0.186120 - 36 H6 1.997 -1.952 16.060 hn 1 LIG 0.364108 - 37 H7 5.164 1.938 13.320 h4 1 LIG 0.125769 - 38 H8 6.774 0.986 15.276 h4 1 LIG 0.152351 - 39 H9 6.251 -0.844 17.318 h4 1 LIG 0.151884 - 40 H10 4.601 2.366 11.238 ha 1 LIG 0.155788 - 41 H11 3.818 3.836 9.420 ha 1 LIG 0.190473 - 42 H12 -0.383 5.315 7.957 hn 1 LIG 0.419643 - 43 H13 -0.630 4.231 9.299 hn 1 LIG 0.419643 - 44 H14 0.597 2.120 12.771 ha 1 LIG 0.188148 - 45 H15 -0.113 -0.020 13.628 ha 1 LIG 0.151790 - 46 H16 -3.041 1.120 11.819 h1 1 LIG 0.056689 - 47 H17 -1.462 0.343 11.713 h1 1 LIG 0.056689 - 48 H18 -1.821 1.512 13.031 h1 1 LIG 0.056689 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265012/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265012/vacuum_sybyl.mol2 deleted file mode 100644 index 81a5881..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265012/vacuum_sybyl.mol2 +++ /dev/null @@ -1,108 +0,0 @@ -@MOLECULE -LIG -48 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.256 -3.107 13.565 C.aa 1 LIG 0.064392 - 2 O1 -3.872 -2.357 14.707 O.ab 1 LIG -0.351836 - 3 C2 -2.525 -2.109 14.812 C.ad 1 LIG 0.192505 - 4 C3 -1.753 -2.868 15.680 C.ae 1 LIG -0.221972 - 5 C4 -0.396 -2.607 15.822 C.af 1 LIG -0.224935 - 6 C5 0.220 -1.581 15.100 C.ah 1 LIG 0.271231 - 7 N1 1.602 -1.358 15.344 N.ai 1 LIG -0.564816 - 8 C6 2.529 -0.438 14.788 C.aj 1 LIG 0.447054 - 9 N2 2.161 0.391 13.769 N.ak 1 LIG -0.552581 - 10 C7 3.105 1.226 13.232 C.an 1 LIG 0.211643 - 11 C8 4.405 1.272 13.704 C.ao 1 LIG -0.115437 - 12 N3 4.740 0.489 14.763 N.ap 1 LIG 0.066466 - 13 C9 5.895 0.391 15.485 C.aq 1 LIG -0.162769 - 14 C10 5.604 -0.548 16.510 C.av 1 LIG 0.031982 - 15 N4 4.390 -1.060 16.362 N.aw 1 LIG -0.512803 - 16 C11 3.836 -0.396 15.335 C.ax 1 LIG 0.173537 - 17 C12 2.646 2.127 12.132 C.ay 1 LIG 0.120161 - 18 C13 3.554 2.636 11.184 C.az 1 LIG -0.197235 - 19 C14 3.114 3.470 10.156 C.bb 1 LIG -0.175517 - 20 C15 1.762 3.821 10.064 C.bc 1 LIG -0.053038 - 21 C16 1.304 4.727 8.927 C.bd 1 LIG 0.755103 - 22 O2 2.113 5.352 8.234 O.bf 1 LIG -0.632404 - 23 N5 -0.009 4.769 8.720 N.bg 1 LIG -0.927934 - 24 C17 0.853 3.322 11.025 C.bh 1 LIG 0.163761 - 25 F1 -0.458 3.657 10.981 F.bj 1 LIG -0.173410 - 26 C18 1.298 2.486 12.037 C.bk 1 LIG -0.255941 - 27 C19 -0.555 -0.812 14.198 C.bl 1 LIG -0.296956 - 28 C20 -1.940 -1.080 14.063 C.bm 1 LIG 0.202029 - 29 O3 -2.742 -0.336 13.211 O.bn 1 LIG -0.347660 - 30 C21 -2.220 0.709 12.409 C.bo 1 LIG 0.064097 - 31 H1 -5.337 -3.250 13.581 H.bp 1 LIG 0.056376 - 32 H2 -3.788 -4.093 13.559 H.bq 1 LIG 0.056376 - 33 H3 -4.002 -2.590 12.639 H.bs 1 LIG 0.056376 - 34 H4 -2.213 -3.657 16.260 H.bt 1 LIG 0.158373 - 35 H5 0.194 -3.199 16.512 H.bu 1 LIG 0.186120 - 36 H6 1.997 -1.952 16.060 H.bv 1 LIG 0.364108 - 37 H7 5.164 1.938 13.320 H.bw 1 LIG 0.125769 - 38 H8 6.774 0.986 15.276 H.bx 1 LIG 0.152351 - 39 H9 6.251 -0.844 17.318 H.by 1 LIG 0.151884 - 40 H10 4.601 2.366 11.238 H.bz 1 LIG 0.155788 - 41 H11 3.818 3.836 9.420 H.cb 1 LIG 0.190473 - 42 H12 -0.383 5.315 7.957 H.ci 1 LIG 0.419643 - 43 H13 -0.630 4.231 9.299 H.cj 1 LIG 0.419643 - 44 H14 0.597 2.120 12.771 H.ck 1 LIG 0.188148 - 45 H15 -0.113 -0.020 13.628 H.cm 1 LIG 0.151790 - 46 H16 -3.041 1.120 11.819 H.cn 1 LIG 0.056689 - 47 H17 -1.462 0.343 11.713 H.ct 1 LIG 0.056689 - 48 H18 -1.821 1.512 13.031 H.cw 1 LIG 0.056689 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 26 44 1 - 45 27 28 2 - 46 27 45 1 - 47 28 29 1 - 48 29 30 1 - 49 30 46 1 - 50 30 47 1 - 51 30 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265013/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265013/L1.frcmod deleted file mode 100644 index 291b43d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/L1.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of NCWGWLLQUVYIOY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-ci 527.300 1.013 -bg-cj 527.300 1.013 -bh-bj 250.300 1.516 -bh-bk 378.600 1.398 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bk-ct 395.700 1.086 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bh 68.800 120.020 -ay-bk-ct 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 65.600 120.770 -bc-bh-bk 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-ci 48.700 117.550 -bd-bg-cj 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bj-ck 47.300 110.470 -bh-bj-cm 47.300 110.470 -bh-bj-cn 47.300 110.470 -bh-bk-ct 48.700 119.880 -bj-bh-bk 65.600 120.770 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bg-cj 39.000 117.950 -ck-bj-cm 39.000 107.580 -ck-bj-cn 39.000 107.580 -cm-bj-cn 39.000 107.580 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ay-bh-bk-ct 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 0.62100 0.01000 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265013/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265013/L1.mol2 deleted file mode 100644 index fffcf4d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/L1.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -L1 -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.106 13.566 aa 1 L1 0.065263 - 2 O1 -3.874 -2.353 14.707 ab 1 L1 -0.353149 - 3 C2 -2.528 -2.106 14.813 ad 1 L1 0.191190 - 4 C3 -1.753 -2.866 15.684 ae 1 L1 -0.222231 - 5 C4 -0.397 -2.607 15.823 af 1 L1 -0.223342 - 6 C5 0.219 -1.585 15.096 ah 1 L1 0.272651 - 7 N1 1.603 -1.362 15.332 ai 1 L1 -0.566972 - 8 C6 2.531 -0.439 14.783 aj 1 L1 0.446261 - 9 N2 2.168 0.385 13.753 ak 1 L1 -0.556319 - 10 C7 3.108 1.229 13.232 an 1 L1 0.210651 - 11 C8 4.411 1.278 13.706 ao 1 L1 -0.117075 - 12 N3 4.745 0.485 14.766 ap 1 L1 0.064139 - 13 C9 5.894 0.382 15.482 aq 1 L1 -0.163557 - 14 C10 5.591 -0.533 16.515 av 1 L1 0.031268 - 15 N4 4.384 -1.060 16.357 aw 1 L1 -0.515693 - 16 C11 3.836 -0.391 15.332 ax 1 L1 0.172661 - 17 C12 2.649 2.136 12.129 ay 1 L1 0.111949 - 18 C13 3.558 2.634 11.178 az 1 L1 -0.191231 - 19 C14 3.127 3.458 10.147 bb 1 L1 -0.192636 - 20 C15 1.772 3.812 10.035 bc 1 L1 -0.047932 - 21 C16 1.334 4.694 8.885 bd 1 L1 0.755513 - 22 O2 2.099 5.519 8.395 bf 1 L1 -0.624190 - 23 N5 0.098 4.481 8.426 bg 1 L1 -0.924310 - 24 C17 0.852 3.338 11.012 bh 1 L1 0.111495 - 25 C18 -0.622 3.752 10.989 bj 1 L1 -0.249860 - 26 C19 1.299 2.510 12.036 bk 1 L1 -0.254340 - 27 C20 -0.551 -0.816 14.196 bl 1 L1 -0.298275 - 28 C21 -1.942 -1.084 14.061 bm 1 L1 0.201491 - 29 O3 -2.745 -0.341 13.207 bn 1 L1 -0.350026 - 30 C22 -2.192 0.447 12.170 bo 1 L1 0.061875 - 31 H1 -5.336 -3.250 13.581 bp 1 L1 0.055172 - 32 H2 -3.789 -4.092 13.560 bq 1 L1 0.055172 - 33 H3 -4.003 -2.589 12.640 bs 1 L1 0.055172 - 34 H4 -2.203 -3.656 16.261 bt 1 L1 0.155306 - 35 H5 0.187 -3.202 16.511 bu 1 L1 0.145059 - 36 H6 1.991 -1.945 16.056 bv 1 L1 0.364577 - 37 H7 5.169 1.947 13.325 bw 1 L1 0.123453 - 38 H8 6.773 0.974 15.279 bx 1 L1 0.149881 - 39 H9 6.239 -0.816 17.325 by 1 L1 0.149183 - 40 H10 4.596 2.358 11.229 bz 1 L1 0.159510 - 41 H11 3.841 3.810 9.415 cb 1 L1 0.144425 - 42 H12 -0.254 5.011 7.646 ci 1 L1 0.406493 - 43 H13 -0.483 3.772 8.846 cj 1 L1 0.406493 - 44 H14 -1.105 3.565 11.942 ck 1 L1 0.092028 - 45 H15 -1.170 3.213 10.217 cm 1 L1 0.092028 - 46 H16 -0.726 4.829 10.820 cn 1 L1 0.092028 - 47 H17 0.600 2.168 12.778 ct 1 L1 0.144569 - 48 H18 -0.104 -0.028 13.633 cw 1 L1 0.194553 - 49 H19 -3.015 0.903 11.616 da 1 L1 0.056544 - 50 H20 -1.624 -0.160 11.465 db 1 L1 0.056544 - 51 H21 -1.575 1.251 12.558 dc 1 L1 0.056544 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 25 44 1 - 45 25 45 1 - 46 25 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265013/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265013/L2.frcmod deleted file mode 100644 index 291b43d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/L2.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of NCWGWLLQUVYIOY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-ci 527.300 1.013 -bg-cj 527.300 1.013 -bh-bj 250.300 1.516 -bh-bk 378.600 1.398 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bk-ct 395.700 1.086 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bh 68.800 120.020 -ay-bk-ct 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 65.600 120.770 -bc-bh-bk 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-ci 48.700 117.550 -bd-bg-cj 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bj-ck 47.300 110.470 -bh-bj-cm 47.300 110.470 -bh-bj-cn 47.300 110.470 -bh-bk-ct 48.700 119.880 -bj-bh-bk 65.600 120.770 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bg-cj 39.000 117.950 -ck-bj-cm 39.000 107.580 -ck-bj-cn 39.000 107.580 -cm-bj-cn 39.000 107.580 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ay-bh-bk-ct 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 0.62100 0.01000 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265013/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265013/L2.mol2 deleted file mode 100644 index 2d043c3..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/L2.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -L2 -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.106 13.566 aa 1 L2 0.065263 - 2 O1 -3.874 -2.353 14.707 ab 1 L2 -0.353149 - 3 C2 -2.528 -2.106 14.813 ad 1 L2 0.191190 - 4 C3 -1.753 -2.866 15.684 ae 1 L2 -0.222231 - 5 C4 -0.397 -2.607 15.823 af 1 L2 -0.223342 - 6 C5 0.219 -1.585 15.096 ah 1 L2 0.272651 - 7 N1 1.603 -1.362 15.332 ai 1 L2 -0.566972 - 8 C6 2.531 -0.439 14.783 aj 1 L2 0.446261 - 9 N2 2.168 0.385 13.753 ak 1 L2 -0.556319 - 10 C7 3.108 1.229 13.232 an 1 L2 0.210651 - 11 C8 4.411 1.278 13.706 ao 1 L2 -0.117075 - 12 N3 4.745 0.485 14.766 ap 1 L2 0.064139 - 13 C9 5.894 0.382 15.482 aq 1 L2 -0.163557 - 14 C10 5.591 -0.533 16.515 av 1 L2 0.031268 - 15 N4 4.384 -1.060 16.357 aw 1 L2 -0.515693 - 16 C11 3.836 -0.391 15.332 ax 1 L2 0.172661 - 17 C12 2.649 2.136 12.129 ay 1 L2 0.111949 - 18 C13 3.558 2.634 11.178 az 1 L2 -0.191231 - 19 C14 3.127 3.458 10.147 bb 1 L2 -0.192636 - 20 C15 1.772 3.812 10.035 bc 1 L2 -0.047932 - 21 C16 1.334 4.694 8.885 bd 1 L2 0.755513 - 22 O2 2.099 5.519 8.395 bf 1 L2 -0.624190 - 23 N5 0.098 4.481 8.426 bg 1 L2 -0.924310 - 24 C17 0.852 3.338 11.012 bh 1 L2 0.111495 - 25 C18 -0.622 3.752 10.989 bj 1 L2 -0.249860 - 26 C19 1.299 2.510 12.036 bk 1 L2 -0.254340 - 27 C20 -0.551 -0.816 14.196 bl 1 L2 -0.298275 - 28 C21 -1.942 -1.084 14.061 bm 1 L2 0.201491 - 29 O3 -2.745 -0.341 13.207 bn 1 L2 -0.350026 - 30 C22 -2.192 0.447 12.170 bo 1 L2 0.061875 - 31 H1 -5.336 -3.250 13.581 bp 1 L2 0.055172 - 32 H2 -3.789 -4.092 13.560 bq 1 L2 0.055172 - 33 H3 -4.003 -2.589 12.640 bs 1 L2 0.055172 - 34 H4 -2.203 -3.656 16.261 bt 1 L2 0.155306 - 35 H5 0.187 -3.202 16.511 bu 1 L2 0.145059 - 36 H6 1.991 -1.945 16.056 bv 1 L2 0.364577 - 37 H7 5.169 1.947 13.325 bw 1 L2 0.123453 - 38 H8 6.773 0.974 15.279 bx 1 L2 0.149881 - 39 H9 6.239 -0.816 17.325 by 1 L2 0.149183 - 40 H10 4.596 2.358 11.229 bz 1 L2 0.159510 - 41 H11 3.841 3.810 9.415 cb 1 L2 0.144425 - 42 H12 -0.254 5.011 7.646 ci 1 L2 0.406493 - 43 H13 -0.483 3.772 8.846 cj 1 L2 0.406493 - 44 H14 -1.105 3.565 11.942 ck 1 L2 0.092028 - 45 H15 -1.170 3.213 10.217 cm 1 L2 0.092028 - 46 H16 -0.726 4.829 10.820 cn 1 L2 0.092028 - 47 H17 0.600 2.168 12.778 ct 1 L2 0.144569 - 48 H18 -0.104 -0.028 13.633 cw 1 L2 0.194553 - 49 H19 -3.015 0.903 11.616 da 1 L2 0.056544 - 50 H20 -1.624 -0.160 11.465 db 1 L2 0.056544 - 51 H21 -1.575 1.251 12.558 dc 1 L2 0.056544 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 25 44 1 - 45 25 45 1 - 46 25 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265013/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265013/leaprc_header deleted file mode 100644 index 6e59548..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/leaprc_header +++ /dev/null @@ -1,54 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "O" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265013/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265013/ligand.ac deleted file mode 100644 index 281e822..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/ligand.ac +++ /dev/null @@ -1,107 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O3 -ATOM 1 C1 MOL 1 -4.255 -3.106 13.566 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.707 0.000000 os -ATOM 3 C2 MOL 1 -2.528 -2.106 14.813 0.000000 ca -ATOM 4 C3 MOL 1 -1.753 -2.866 15.684 0.000000 ca -ATOM 5 C4 MOL 1 -0.397 -2.607 15.823 0.000000 ca -ATOM 6 C5 MOL 1 0.219 -1.585 15.096 0.000000 ca -ATOM 7 N1 MOL 1 1.603 -1.362 15.332 0.000000 nu -ATOM 8 C6 MOL 1 2.531 -0.439 14.783 0.000000 cc -ATOM 9 N2 MOL 1 2.168 0.385 13.753 0.000000 nd -ATOM 10 C7 MOL 1 3.108 1.229 13.232 0.000000 cd -ATOM 11 C8 MOL 1 4.411 1.278 13.706 0.000000 cc -ATOM 12 N3 MOL 1 4.745 0.485 14.766 0.000000 na -ATOM 13 C9 MOL 1 5.894 0.382 15.482 0.000000 cc -ATOM 14 C10 MOL 1 5.591 -0.533 16.515 0.000000 cd -ATOM 15 N4 MOL 1 4.384 -1.060 16.357 0.000000 nd -ATOM 16 C11 MOL 1 3.836 -0.391 15.332 0.000000 cc -ATOM 17 C12 MOL 1 2.649 2.136 12.129 0.000000 ca -ATOM 18 C13 MOL 1 3.558 2.634 11.178 0.000000 ca -ATOM 19 C14 MOL 1 3.127 3.458 10.147 0.000000 ca -ATOM 20 C15 MOL 1 1.772 3.812 10.035 0.000000 ca -ATOM 21 C16 MOL 1 1.334 4.694 8.885 0.000000 c -ATOM 22 O2 MOL 1 2.099 5.519 8.395 0.000000 o -ATOM 23 N5 MOL 1 0.098 4.481 8.426 0.000000 nt -ATOM 24 C17 MOL 1 0.852 3.338 11.012 0.000000 ca -ATOM 25 C18 MOL 1 -0.622 3.752 10.989 0.000000 c3 -ATOM 26 C19 MOL 1 1.299 2.510 12.036 0.000000 ca -ATOM 27 C20 MOL 1 -0.551 -0.816 14.196 0.000000 ca -ATOM 28 C21 MOL 1 -1.942 -1.084 14.061 0.000000 ca -ATOM 29 O3 MOL 1 -2.745 -0.341 13.207 0.000000 os -ATOM 30 C22 MOL 1 -2.192 0.447 12.170 0.000000 c3 -ATOM 31 H1 MOL 1 -5.336 -3.250 13.581 0.000000 h1 -ATOM 32 H2 MOL 1 -3.789 -4.092 13.560 0.000000 h1 -ATOM 33 H3 MOL 1 -4.003 -2.589 12.640 0.000000 h1 -ATOM 34 H4 MOL 1 -2.203 -3.656 16.261 0.000000 ha -ATOM 35 H5 MOL 1 0.187 -3.202 16.511 0.000000 ha -ATOM 36 H6 MOL 1 1.991 -1.945 16.056 0.000000 hn -ATOM 37 H7 MOL 1 5.169 1.947 13.325 0.000000 h4 -ATOM 38 H8 MOL 1 6.773 0.974 15.279 0.000000 h4 -ATOM 39 H9 MOL 1 6.239 -0.816 17.325 0.000000 h4 -ATOM 40 H10 MOL 1 4.596 2.358 11.229 0.000000 ha -ATOM 41 H11 MOL 1 3.841 3.810 9.415 0.000000 ha -ATOM 42 H12 MOL 1 -0.254 5.011 7.646 0.000000 hn -ATOM 43 H13 MOL 1 -0.483 3.772 8.846 0.000000 hn -ATOM 44 H14 MOL 1 -1.105 3.565 11.942 0.000000 hc -ATOM 45 H15 MOL 1 -1.170 3.213 10.217 0.000000 hc -ATOM 46 H16 MOL 1 -0.726 4.829 10.820 0.000000 hc -ATOM 47 H17 MOL 1 0.600 2.168 12.778 0.000000 ha -ATOM 48 H18 MOL 1 -0.104 -0.028 13.633 0.000000 ha -ATOM 49 H19 MOL 1 -3.015 0.903 11.616 0.000000 h1 -ATOM 50 H20 MOL 1 -1.624 -0.160 11.465 0.000000 h1 -ATOM 51 H21 MOL 1 -1.575 1.251 12.558 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 28 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 34 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 35 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 27 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 36 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 37 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 38 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 39 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 26 8 C12 C19 -BOND 32 18 19 8 C13 C14 -BOND 33 18 40 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 41 1 C14 H11 -BOND 36 20 21 1 C15 C16 -BOND 37 20 24 8 C15 C17 -BOND 38 21 22 2 C16 O2 -BOND 39 21 23 1 C16 N5 -BOND 40 23 42 1 N5 H12 -BOND 41 23 43 1 N5 H13 -BOND 42 24 25 1 C17 C18 -BOND 43 24 26 7 C17 C19 -BOND 44 25 44 1 C18 H14 -BOND 45 25 45 1 C18 H15 -BOND 46 25 46 1 C18 H16 -BOND 47 26 47 1 C19 H17 -BOND 48 27 28 7 C20 C21 -BOND 49 27 48 1 C20 H18 -BOND 50 28 29 1 C21 O3 -BOND 51 29 30 1 O3 C22 -BOND 52 30 49 1 C22 H19 -BOND 53 30 50 1 C22 H20 -BOND 54 30 51 1 C22 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265013/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265013/ligand.stxff deleted file mode 100644 index d4ad2e0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/ligand.stxff +++ /dev/null @@ -1,154 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca c3 amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265013/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265013/vacuum.frcmod deleted file mode 100644 index 291b43d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/vacuum.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of NCWGWLLQUVYIOY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-ci 527.300 1.013 -bg-cj 527.300 1.013 -bh-bj 250.300 1.516 -bh-bk 378.600 1.398 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bk-ct 395.700 1.086 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bh 68.800 120.020 -ay-bk-ct 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 65.600 120.770 -bc-bh-bk 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-ci 48.700 117.550 -bd-bg-cj 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bj-ck 47.300 110.470 -bh-bj-cm 47.300 110.470 -bh-bj-cn 47.300 110.470 -bh-bk-ct 48.700 119.880 -bj-bh-bk 65.600 120.770 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bg-cj 39.000 117.950 -ck-bj-cm 39.000 107.580 -ck-bj-cn 39.000 107.580 -cm-bj-cn 39.000 107.580 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ay-bh-bk-ct 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 0.62100 0.01000 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265013/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265013/vacuum.mol2 deleted file mode 100644 index 4a6ff3e..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/vacuum.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.106 13.566 aa 1 LIG 0.065263 - 2 O1 -3.874 -2.353 14.707 ab 1 LIG -0.353149 - 3 C2 -2.528 -2.106 14.813 ad 1 LIG 0.191190 - 4 C3 -1.753 -2.866 15.684 ae 1 LIG -0.222231 - 5 C4 -0.397 -2.607 15.823 af 1 LIG -0.223342 - 6 C5 0.219 -1.585 15.096 ah 1 LIG 0.272651 - 7 N1 1.603 -1.362 15.332 ai 1 LIG -0.566972 - 8 C6 2.531 -0.439 14.783 aj 1 LIG 0.446261 - 9 N2 2.168 0.385 13.753 ak 1 LIG -0.556319 - 10 C7 3.108 1.229 13.232 an 1 LIG 0.210651 - 11 C8 4.411 1.278 13.706 ao 1 LIG -0.117075 - 12 N3 4.745 0.485 14.766 ap 1 LIG 0.064139 - 13 C9 5.894 0.382 15.482 aq 1 LIG -0.163557 - 14 C10 5.591 -0.533 16.515 av 1 LIG 0.031268 - 15 N4 4.384 -1.060 16.357 aw 1 LIG -0.515693 - 16 C11 3.836 -0.391 15.332 ax 1 LIG 0.172661 - 17 C12 2.649 2.136 12.129 ay 1 LIG 0.111949 - 18 C13 3.558 2.634 11.178 az 1 LIG -0.191231 - 19 C14 3.127 3.458 10.147 bb 1 LIG -0.192636 - 20 C15 1.772 3.812 10.035 bc 1 LIG -0.047932 - 21 C16 1.334 4.694 8.885 bd 1 LIG 0.755513 - 22 O2 2.099 5.519 8.395 bf 1 LIG -0.624190 - 23 N5 0.098 4.481 8.426 bg 1 LIG -0.924310 - 24 C17 0.852 3.338 11.012 bh 1 LIG 0.111495 - 25 C18 -0.622 3.752 10.989 bj 1 LIG -0.249860 - 26 C19 1.299 2.510 12.036 bk 1 LIG -0.254340 - 27 C20 -0.551 -0.816 14.196 bl 1 LIG -0.298275 - 28 C21 -1.942 -1.084 14.061 bm 1 LIG 0.201491 - 29 O3 -2.745 -0.341 13.207 bn 1 LIG -0.350026 - 30 C22 -2.192 0.447 12.170 bo 1 LIG 0.061875 - 31 H1 -5.336 -3.250 13.581 bp 1 LIG 0.055172 - 32 H2 -3.789 -4.092 13.560 bq 1 LIG 0.055172 - 33 H3 -4.003 -2.589 12.640 bs 1 LIG 0.055172 - 34 H4 -2.203 -3.656 16.261 bt 1 LIG 0.155306 - 35 H5 0.187 -3.202 16.511 bu 1 LIG 0.145059 - 36 H6 1.991 -1.945 16.056 bv 1 LIG 0.364577 - 37 H7 5.169 1.947 13.325 bw 1 LIG 0.123453 - 38 H8 6.773 0.974 15.279 bx 1 LIG 0.149881 - 39 H9 6.239 -0.816 17.325 by 1 LIG 0.149183 - 40 H10 4.596 2.358 11.229 bz 1 LIG 0.159510 - 41 H11 3.841 3.810 9.415 cb 1 LIG 0.144425 - 42 H12 -0.254 5.011 7.646 ci 1 LIG 0.406493 - 43 H13 -0.483 3.772 8.846 cj 1 LIG 0.406493 - 44 H14 -1.105 3.565 11.942 ck 1 LIG 0.092028 - 45 H15 -1.170 3.213 10.217 cm 1 LIG 0.092028 - 46 H16 -0.726 4.829 10.820 cn 1 LIG 0.092028 - 47 H17 0.600 2.168 12.778 ct 1 LIG 0.144569 - 48 H18 -0.104 -0.028 13.633 cw 1 LIG 0.194553 - 49 H19 -3.015 0.903 11.616 da 1 LIG 0.056544 - 50 H20 -1.624 -0.160 11.465 db 1 LIG 0.056544 - 51 H21 -1.575 1.251 12.558 dc 1 LIG 0.056544 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 25 44 1 - 45 25 45 1 - 46 25 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265013/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265013/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265013/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265013/vacuum_gaff.frcmod deleted file mode 100644 index 291b43d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/vacuum_gaff.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of NCWGWLLQUVYIOY-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-ci 527.300 1.013 -bg-cj 527.300 1.013 -bh-bj 250.300 1.516 -bh-bk 378.600 1.398 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bj-cn 375.900 1.097 -bk-ct 395.700 1.086 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bh 68.800 120.020 -ay-bk-ct 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 65.600 120.770 -bc-bh-bk 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-ci 48.700 117.550 -bd-bg-cj 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bj-ck 47.300 110.470 -bh-bj-cm 47.300 110.470 -bh-bj-cn 47.300 110.470 -bh-bk-ct 48.700 119.880 -bj-bh-bk 65.600 120.770 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bg-cj 39.000 117.950 -ck-bj-cm 39.000 107.580 -ck-bj-cn 39.000 107.580 -cm-bj-cn 39.000 107.580 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ci 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bh-bj-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ay-bh-bk-ct 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 0.62100 0.01000 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.45931 0.02080 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265013/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265013/vacuum_stxat.mol2 deleted file mode 100644 index bf6fdeb..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/vacuum_stxat.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.106 13.566 c3 1 LIG 0.065263 - 2 O1 -3.874 -2.353 14.707 os 1 LIG -0.353149 - 3 C2 -2.528 -2.106 14.813 ca 1 LIG 0.191190 - 4 C3 -1.753 -2.866 15.684 ca 1 LIG -0.222231 - 5 C4 -0.397 -2.607 15.823 ca 1 LIG -0.223342 - 6 C5 0.219 -1.585 15.096 ca 1 LIG 0.272651 - 7 N1 1.603 -1.362 15.332 nu 1 LIG -0.566972 - 8 C6 2.531 -0.439 14.783 cc 1 LIG 0.446261 - 9 N2 2.168 0.385 13.753 nd 1 LIG -0.556319 - 10 C7 3.108 1.229 13.232 cd 1 LIG 0.210651 - 11 C8 4.411 1.278 13.706 cc 1 LIG -0.117075 - 12 N3 4.745 0.485 14.766 na 1 LIG 0.064139 - 13 C9 5.894 0.382 15.482 cc 1 LIG -0.163557 - 14 C10 5.591 -0.533 16.515 cd 1 LIG 0.031268 - 15 N4 4.384 -1.060 16.357 nd 1 LIG -0.515693 - 16 C11 3.836 -0.391 15.332 cc 1 LIG 0.172661 - 17 C12 2.649 2.136 12.129 ca 1 LIG 0.111949 - 18 C13 3.558 2.634 11.178 ca 1 LIG -0.191231 - 19 C14 3.127 3.458 10.147 ca 1 LIG -0.192636 - 20 C15 1.772 3.812 10.035 ca 1 LIG -0.047932 - 21 C16 1.334 4.694 8.885 c 1 LIG 0.755513 - 22 O2 2.099 5.519 8.395 o 1 LIG -0.624190 - 23 N5 0.098 4.481 8.426 nt 1 LIG -0.924310 - 24 C17 0.852 3.338 11.012 ca 1 LIG 0.111495 - 25 C18 -0.622 3.752 10.989 c3 1 LIG -0.249860 - 26 C19 1.299 2.510 12.036 ca 1 LIG -0.254340 - 27 C20 -0.551 -0.816 14.196 ca 1 LIG -0.298275 - 28 C21 -1.942 -1.084 14.061 ca 1 LIG 0.201491 - 29 O3 -2.745 -0.341 13.207 os 1 LIG -0.350026 - 30 C22 -2.192 0.447 12.170 c3 1 LIG 0.061875 - 31 H1 -5.336 -3.250 13.581 h1 1 LIG 0.055172 - 32 H2 -3.789 -4.092 13.560 h1 1 LIG 0.055172 - 33 H3 -4.003 -2.589 12.640 h1 1 LIG 0.055172 - 34 H4 -2.203 -3.656 16.261 ha 1 LIG 0.155306 - 35 H5 0.187 -3.202 16.511 ha 1 LIG 0.145059 - 36 H6 1.991 -1.945 16.056 hn 1 LIG 0.364577 - 37 H7 5.169 1.947 13.325 h4 1 LIG 0.123453 - 38 H8 6.773 0.974 15.279 h4 1 LIG 0.149881 - 39 H9 6.239 -0.816 17.325 h4 1 LIG 0.149183 - 40 H10 4.596 2.358 11.229 ha 1 LIG 0.159510 - 41 H11 3.841 3.810 9.415 ha 1 LIG 0.144425 - 42 H12 -0.254 5.011 7.646 hn 1 LIG 0.406493 - 43 H13 -0.483 3.772 8.846 hn 1 LIG 0.406493 - 44 H14 -1.105 3.565 11.942 hc 1 LIG 0.092028 - 45 H15 -1.170 3.213 10.217 hc 1 LIG 0.092028 - 46 H16 -0.726 4.829 10.820 hc 1 LIG 0.092028 - 47 H17 0.600 2.168 12.778 ha 1 LIG 0.144569 - 48 H18 -0.104 -0.028 13.633 ha 1 LIG 0.194553 - 49 H19 -3.015 0.903 11.616 h1 1 LIG 0.056544 - 50 H20 -1.624 -0.160 11.465 h1 1 LIG 0.056544 - 51 H21 -1.575 1.251 12.558 h1 1 LIG 0.056544 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 25 44 1 - 45 25 45 1 - 46 25 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265013/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265013/vacuum_sybyl.mol2 deleted file mode 100644 index ed247aa..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265013/vacuum_sybyl.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.106 13.566 C.aa 1 LIG 0.065263 - 2 O1 -3.874 -2.353 14.707 O.ab 1 LIG -0.353149 - 3 C2 -2.528 -2.106 14.813 C.ad 1 LIG 0.191190 - 4 C3 -1.753 -2.866 15.684 C.ae 1 LIG -0.222231 - 5 C4 -0.397 -2.607 15.823 C.af 1 LIG -0.223342 - 6 C5 0.219 -1.585 15.096 C.ah 1 LIG 0.272651 - 7 N1 1.603 -1.362 15.332 N.ai 1 LIG -0.566972 - 8 C6 2.531 -0.439 14.783 C.aj 1 LIG 0.446261 - 9 N2 2.168 0.385 13.753 N.ak 1 LIG -0.556319 - 10 C7 3.108 1.229 13.232 C.an 1 LIG 0.210651 - 11 C8 4.411 1.278 13.706 C.ao 1 LIG -0.117075 - 12 N3 4.745 0.485 14.766 N.ap 1 LIG 0.064139 - 13 C9 5.894 0.382 15.482 C.aq 1 LIG -0.163557 - 14 C10 5.591 -0.533 16.515 C.av 1 LIG 0.031268 - 15 N4 4.384 -1.060 16.357 N.aw 1 LIG -0.515693 - 16 C11 3.836 -0.391 15.332 C.ax 1 LIG 0.172661 - 17 C12 2.649 2.136 12.129 C.ay 1 LIG 0.111949 - 18 C13 3.558 2.634 11.178 C.az 1 LIG -0.191231 - 19 C14 3.127 3.458 10.147 C.bb 1 LIG -0.192636 - 20 C15 1.772 3.812 10.035 C.bc 1 LIG -0.047932 - 21 C16 1.334 4.694 8.885 C.bd 1 LIG 0.755513 - 22 O2 2.099 5.519 8.395 O.bf 1 LIG -0.624190 - 23 N5 0.098 4.481 8.426 N.bg 1 LIG -0.924310 - 24 C17 0.852 3.338 11.012 C.bh 1 LIG 0.111495 - 25 C18 -0.622 3.752 10.989 C.bj 1 LIG -0.249860 - 26 C19 1.299 2.510 12.036 C.bk 1 LIG -0.254340 - 27 C20 -0.551 -0.816 14.196 C.bl 1 LIG -0.298275 - 28 C21 -1.942 -1.084 14.061 C.bm 1 LIG 0.201491 - 29 O3 -2.745 -0.341 13.207 O.bn 1 LIG -0.350026 - 30 C22 -2.192 0.447 12.170 C.bo 1 LIG 0.061875 - 31 H1 -5.336 -3.250 13.581 H.bp 1 LIG 0.055172 - 32 H2 -3.789 -4.092 13.560 H.bq 1 LIG 0.055172 - 33 H3 -4.003 -2.589 12.640 H.bs 1 LIG 0.055172 - 34 H4 -2.203 -3.656 16.261 H.bt 1 LIG 0.155306 - 35 H5 0.187 -3.202 16.511 H.bu 1 LIG 0.145059 - 36 H6 1.991 -1.945 16.056 H.bv 1 LIG 0.364577 - 37 H7 5.169 1.947 13.325 H.bw 1 LIG 0.123453 - 38 H8 6.773 0.974 15.279 H.bx 1 LIG 0.149881 - 39 H9 6.239 -0.816 17.325 H.by 1 LIG 0.149183 - 40 H10 4.596 2.358 11.229 H.bz 1 LIG 0.159510 - 41 H11 3.841 3.810 9.415 H.cb 1 LIG 0.144425 - 42 H12 -0.254 5.011 7.646 H.ci 1 LIG 0.406493 - 43 H13 -0.483 3.772 8.846 H.cj 1 LIG 0.406493 - 44 H14 -1.105 3.565 11.942 H.ck 1 LIG 0.092028 - 45 H15 -1.170 3.213 10.217 H.cm 1 LIG 0.092028 - 46 H16 -0.726 4.829 10.820 H.cn 1 LIG 0.092028 - 47 H17 0.600 2.168 12.778 H.ct 1 LIG 0.144569 - 48 H18 -0.104 -0.028 13.633 H.cw 1 LIG 0.194553 - 49 H19 -3.015 0.903 11.616 H.da 1 LIG 0.056544 - 50 H20 -1.624 -0.160 11.465 H.db 1 LIG 0.056544 - 51 H21 -1.575 1.251 12.558 H.dc 1 LIG 0.056544 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 42 1 - 41 23 43 1 - 42 24 25 1 - 43 24 26 2 - 44 25 44 1 - 45 25 45 1 - 46 25 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265014/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265014/L1.frcmod deleted file mode 100644 index 21ea01b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/L1.frcmod +++ /dev/null @@ -1,398 +0,0 @@ -Force Field parameters of OMQFQYBXJFOJGI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-cj 527.300 1.013 -bg-ck 527.300 1.013 -bh-bj 357.500 1.370 -bh-bl 378.600 1.398 -bj-bk 284.800 1.432 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-cw 395.700 1.086 -bm-bn 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-db 375.900 1.097 -bp-dc 375.900 1.097 -bp-dd 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-da 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bh 68.800 120.020 -ay-bl-cw 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 87.300 119.200 -bc-bh-bl 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-cj 48.700 117.550 -bd-bg-ck 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bj-bk 66.100 117.960 -bh-bl-cw 48.700 119.880 -bj-bh-bl 87.300 119.200 -bj-bk-cm 62.400 109.780 -bj-bk-cn 62.400 109.780 -bj-bk-ct 62.400 109.780 -bm-bn-bo 87.300 119.200 -bn-bm-da 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-db 62.400 109.780 -bo-bp-dc 62.400 109.780 -bo-bp-dd 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bg-ck 39.000 117.950 -cm-bk-cn 38.800 108.460 -cm-bk-ct 38.800 108.460 -cn-bk-ct 38.800 108.460 -db-bp-dc 38.800 108.460 -db-bp-dd 38.800 108.460 -dc-bp-dd 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bl 1.100000 180.000 2.0 -ay-bh-bl-cw 1.100000 180.000 2.0 -ah-bn-bm-da 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.77130 0.07260 -bk 1.90689 0.10780 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265014/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265014/L1.mol2 deleted file mode 100644 index 2a510b1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/L1.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -L1 -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L1 0.064954 - 2 O1 -3.874 -2.353 14.717 ab 1 L1 -0.352194 - 3 C2 -2.526 -2.106 14.805 ad 1 L1 0.191483 - 4 C3 -1.750 -2.867 15.680 ae 1 L1 -0.223236 - 5 C4 -0.386 -2.611 15.815 af 1 L1 -0.226563 - 6 C5 0.222 -1.583 15.089 ah 1 L1 0.272243 - 7 N1 1.593 -1.349 15.306 ai 1 L1 -0.567050 - 8 C6 2.545 -0.469 14.754 aj 1 L1 0.446316 - 9 N2 2.218 0.355 13.719 ak 1 L1 -0.554907 - 10 C7 3.123 1.241 13.218 an 1 L1 0.211627 - 11 C8 4.421 1.304 13.717 ao 1 L1 -0.115970 - 12 N3 4.748 0.492 14.765 ap 1 L1 0.065539 - 13 C9 5.890 0.384 15.504 aq 1 L1 -0.163050 - 14 C10 5.572 -0.509 16.518 av 1 L1 0.031555 - 15 N4 4.382 -1.054 16.392 aw 1 L1 -0.515197 - 16 C11 3.833 -0.417 15.325 ax 1 L1 0.172829 - 17 C12 2.656 2.156 12.134 ay 1 L1 0.115427 - 18 C13 3.557 2.628 11.167 az 1 L1 -0.202940 - 19 C14 3.129 3.450 10.128 bb 1 L1 -0.176517 - 20 C15 1.788 3.808 10.032 bc 1 L1 -0.055978 - 21 C16 1.328 4.679 8.900 bd 1 L1 0.752708 - 22 O2 0.173 5.054 8.719 bf 1 L1 -0.639536 - 23 N5 2.333 5.011 8.090 bg 1 L1 -0.931010 - 24 C17 0.866 3.371 10.989 bh 1 L1 0.213112 - 25 O3 -0.463 3.733 10.903 bj 1 L1 -0.364363 - 26 C18 -1.269 3.238 11.908 bk 1 L1 0.062145 - 27 C19 1.314 2.558 12.042 bl 1 L1 -0.272079 - 28 C20 -0.566 -0.826 14.211 bm 1 L1 -0.297012 - 29 C21 -1.939 -1.076 14.058 bn 1 L1 0.202069 - 30 O4 -2.699 -0.305 13.202 bo 1 L1 -0.347606 - 31 C22 -2.002 0.675 12.525 bp 1 L1 0.063981 - 32 H1 -5.328 -3.294 13.597 bq 1 L1 0.055465 - 33 H2 -3.741 -4.064 13.541 bs 1 L1 0.055465 - 34 H3 -4.032 -2.560 12.651 bt 1 L1 0.055465 - 35 H4 -2.210 -3.653 16.261 bu 1 L1 0.151892 - 36 H5 0.191 -3.210 16.503 bv 1 L1 0.184810 - 37 H6 2.025 -1.886 16.048 bw 1 L1 0.363429 - 38 H7 5.170 2.003 13.372 bx 1 L1 0.125888 - 39 H8 6.766 0.974 15.290 by 1 L1 0.151376 - 40 H9 6.209 -0.833 17.330 bz 1 L1 0.150200 - 41 H10 4.593 2.331 11.200 cb 1 L1 0.147404 - 42 H11 3.834 3.794 9.385 ci 1 L1 0.185778 - 43 H12 2.255 5.590 7.266 cj 1 L1 0.416825 - 44 H13 3.296 4.726 8.202 ck 1 L1 0.416825 - 45 H14 -2.293 3.578 11.752 cm 1 L1 0.060772 - 46 H15 -0.909 3.597 12.872 cn 1 L1 0.060772 - 47 H16 -1.241 2.149 11.892 ct 1 L1 0.060772 - 48 H17 0.605 2.213 12.781 cw 1 L1 0.172909 - 49 H18 -0.155 -0.017 13.634 da 1 L1 0.152555 - 50 H19 -2.685 1.226 11.879 db 1 L1 0.056871 - 51 H20 -1.222 0.213 11.920 dc 1 L1 0.056871 - 52 H21 -1.548 1.359 13.242 dd 1 L1 0.056871 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 43 1 - 41 23 44 1 - 42 24 25 1 - 43 24 27 2 - 44 25 26 1 - 45 26 45 1 - 46 26 46 1 - 47 26 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265014/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265014/L2.frcmod deleted file mode 100644 index 21ea01b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/L2.frcmod +++ /dev/null @@ -1,398 +0,0 @@ -Force Field parameters of OMQFQYBXJFOJGI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-cj 527.300 1.013 -bg-ck 527.300 1.013 -bh-bj 357.500 1.370 -bh-bl 378.600 1.398 -bj-bk 284.800 1.432 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-cw 395.700 1.086 -bm-bn 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-db 375.900 1.097 -bp-dc 375.900 1.097 -bp-dd 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-da 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bh 68.800 120.020 -ay-bl-cw 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 87.300 119.200 -bc-bh-bl 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-cj 48.700 117.550 -bd-bg-ck 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bj-bk 66.100 117.960 -bh-bl-cw 48.700 119.880 -bj-bh-bl 87.300 119.200 -bj-bk-cm 62.400 109.780 -bj-bk-cn 62.400 109.780 -bj-bk-ct 62.400 109.780 -bm-bn-bo 87.300 119.200 -bn-bm-da 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-db 62.400 109.780 -bo-bp-dc 62.400 109.780 -bo-bp-dd 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bg-ck 39.000 117.950 -cm-bk-cn 38.800 108.460 -cm-bk-ct 38.800 108.460 -cn-bk-ct 38.800 108.460 -db-bp-dc 38.800 108.460 -db-bp-dd 38.800 108.460 -dc-bp-dd 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bl 1.100000 180.000 2.0 -ay-bh-bl-cw 1.100000 180.000 2.0 -ah-bn-bm-da 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.77130 0.07260 -bk 1.90689 0.10780 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265014/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265014/L2.mol2 deleted file mode 100644 index c323b0a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/L2.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -L2 -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 L2 0.064954 - 2 O1 -3.874 -2.353 14.717 ab 1 L2 -0.352194 - 3 C2 -2.526 -2.106 14.805 ad 1 L2 0.191483 - 4 C3 -1.750 -2.867 15.680 ae 1 L2 -0.223236 - 5 C4 -0.386 -2.611 15.815 af 1 L2 -0.226563 - 6 C5 0.222 -1.583 15.089 ah 1 L2 0.272243 - 7 N1 1.593 -1.349 15.306 ai 1 L2 -0.567050 - 8 C6 2.545 -0.469 14.754 aj 1 L2 0.446316 - 9 N2 2.218 0.355 13.719 ak 1 L2 -0.554907 - 10 C7 3.123 1.241 13.218 an 1 L2 0.211627 - 11 C8 4.421 1.304 13.717 ao 1 L2 -0.115970 - 12 N3 4.748 0.492 14.765 ap 1 L2 0.065539 - 13 C9 5.890 0.384 15.504 aq 1 L2 -0.163050 - 14 C10 5.572 -0.509 16.518 av 1 L2 0.031555 - 15 N4 4.382 -1.054 16.392 aw 1 L2 -0.515197 - 16 C11 3.833 -0.417 15.325 ax 1 L2 0.172829 - 17 C12 2.656 2.156 12.134 ay 1 L2 0.115427 - 18 C13 3.557 2.628 11.167 az 1 L2 -0.202940 - 19 C14 3.129 3.450 10.128 bb 1 L2 -0.176517 - 20 C15 1.788 3.808 10.032 bc 1 L2 -0.055978 - 21 C16 1.328 4.679 8.900 bd 1 L2 0.752708 - 22 O2 0.173 5.054 8.719 bf 1 L2 -0.639536 - 23 N5 2.333 5.011 8.090 bg 1 L2 -0.931010 - 24 C17 0.866 3.371 10.989 bh 1 L2 0.213112 - 25 O3 -0.463 3.733 10.903 bj 1 L2 -0.364363 - 26 C18 -1.269 3.238 11.908 bk 1 L2 0.062145 - 27 C19 1.314 2.558 12.042 bl 1 L2 -0.272079 - 28 C20 -0.566 -0.826 14.211 bm 1 L2 -0.297012 - 29 C21 -1.939 -1.076 14.058 bn 1 L2 0.202069 - 30 O4 -2.699 -0.305 13.202 bo 1 L2 -0.347606 - 31 C22 -2.002 0.675 12.525 bp 1 L2 0.063981 - 32 H1 -5.328 -3.294 13.597 bq 1 L2 0.055465 - 33 H2 -3.741 -4.064 13.541 bs 1 L2 0.055465 - 34 H3 -4.032 -2.560 12.651 bt 1 L2 0.055465 - 35 H4 -2.210 -3.653 16.261 bu 1 L2 0.151892 - 36 H5 0.191 -3.210 16.503 bv 1 L2 0.184810 - 37 H6 2.025 -1.886 16.048 bw 1 L2 0.363429 - 38 H7 5.170 2.003 13.372 bx 1 L2 0.125888 - 39 H8 6.766 0.974 15.290 by 1 L2 0.151376 - 40 H9 6.209 -0.833 17.330 bz 1 L2 0.150200 - 41 H10 4.593 2.331 11.200 cb 1 L2 0.147404 - 42 H11 3.834 3.794 9.385 ci 1 L2 0.185778 - 43 H12 2.255 5.590 7.266 cj 1 L2 0.416825 - 44 H13 3.296 4.726 8.202 ck 1 L2 0.416825 - 45 H14 -2.293 3.578 11.752 cm 1 L2 0.060772 - 46 H15 -0.909 3.597 12.872 cn 1 L2 0.060772 - 47 H16 -1.241 2.149 11.892 ct 1 L2 0.060772 - 48 H17 0.605 2.213 12.781 cw 1 L2 0.172909 - 49 H18 -0.155 -0.017 13.634 da 1 L2 0.152555 - 50 H19 -2.685 1.226 11.879 db 1 L2 0.056871 - 51 H20 -1.222 0.213 11.920 dc 1 L2 0.056871 - 52 H21 -1.548 1.359 13.242 dd 1 L2 0.056871 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 43 1 - 41 23 44 1 - 42 24 25 1 - 43 24 27 2 - 44 25 26 1 - 45 26 45 1 - 46 26 46 1 - 47 26 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265014/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265014/leaprc_header deleted file mode 100644 index 5698727..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/leaprc_header +++ /dev/null @@ -1,55 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "O" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp2" } - { "bj" "O" "sp3" } - { "bk" "C" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "O" "sp3" } - { "bp" "C" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265014/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265014/ligand.ac deleted file mode 100644 index 02c91a7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/ligand.ac +++ /dev/null @@ -1,109 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O4 -ATOM 1 C1 MOL 1 -4.255 -3.103 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.353 14.717 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.106 14.805 0.000000 ca -ATOM 4 C3 MOL 1 -1.750 -2.867 15.680 0.000000 ca -ATOM 5 C4 MOL 1 -0.386 -2.611 15.815 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.583 15.089 0.000000 ca -ATOM 7 N1 MOL 1 1.593 -1.349 15.306 0.000000 nu -ATOM 8 C6 MOL 1 2.545 -0.469 14.754 0.000000 cc -ATOM 9 N2 MOL 1 2.218 0.355 13.719 0.000000 nd -ATOM 10 C7 MOL 1 3.123 1.241 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.421 1.304 13.717 0.000000 cc -ATOM 12 N3 MOL 1 4.748 0.492 14.765 0.000000 na -ATOM 13 C9 MOL 1 5.890 0.384 15.504 0.000000 cc -ATOM 14 C10 MOL 1 5.572 -0.509 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.382 -1.054 16.392 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.417 15.325 0.000000 cc -ATOM 17 C12 MOL 1 2.656 2.156 12.134 0.000000 ca -ATOM 18 C13 MOL 1 3.557 2.628 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.129 3.450 10.128 0.000000 ca -ATOM 20 C15 MOL 1 1.788 3.808 10.032 0.000000 ca -ATOM 21 C16 MOL 1 1.328 4.679 8.900 0.000000 c -ATOM 22 O2 MOL 1 0.173 5.054 8.719 0.000000 o -ATOM 23 N5 MOL 1 2.333 5.011 8.090 0.000000 nt -ATOM 24 C17 MOL 1 0.866 3.371 10.989 0.000000 ca -ATOM 25 O3 MOL 1 -0.463 3.733 10.903 0.000000 os -ATOM 26 C18 MOL 1 -1.269 3.238 11.908 0.000000 c3 -ATOM 27 C19 MOL 1 1.314 2.558 12.042 0.000000 ca -ATOM 28 C20 MOL 1 -0.566 -0.826 14.211 0.000000 ca -ATOM 29 C21 MOL 1 -1.939 -1.076 14.058 0.000000 ca -ATOM 30 O4 MOL 1 -2.699 -0.305 13.202 0.000000 os -ATOM 31 C22 MOL 1 -2.002 0.675 12.525 0.000000 c3 -ATOM 32 H1 MOL 1 -5.328 -3.294 13.597 0.000000 h1 -ATOM 33 H2 MOL 1 -3.741 -4.064 13.541 0.000000 h1 -ATOM 34 H3 MOL 1 -4.032 -2.560 12.651 0.000000 h1 -ATOM 35 H4 MOL 1 -2.210 -3.653 16.261 0.000000 ha -ATOM 36 H5 MOL 1 0.191 -3.210 16.503 0.000000 ha -ATOM 37 H6 MOL 1 2.025 -1.886 16.048 0.000000 hn -ATOM 38 H7 MOL 1 5.170 2.003 13.372 0.000000 h4 -ATOM 39 H8 MOL 1 6.766 0.974 15.290 0.000000 h4 -ATOM 40 H9 MOL 1 6.209 -0.833 17.330 0.000000 h4 -ATOM 41 H10 MOL 1 4.593 2.331 11.200 0.000000 ha -ATOM 42 H11 MOL 1 3.834 3.794 9.385 0.000000 ha -ATOM 43 H12 MOL 1 2.255 5.590 7.266 0.000000 hn -ATOM 44 H13 MOL 1 3.296 4.726 8.202 0.000000 hn -ATOM 45 H14 MOL 1 -2.293 3.578 11.752 0.000000 h1 -ATOM 46 H15 MOL 1 -0.909 3.597 12.872 0.000000 h1 -ATOM 47 H16 MOL 1 -1.241 2.149 11.892 0.000000 h1 -ATOM 48 H17 MOL 1 0.605 2.213 12.781 0.000000 ha -ATOM 49 H18 MOL 1 -0.155 -0.017 13.634 0.000000 ha -ATOM 50 H19 MOL 1 -2.685 1.226 11.879 0.000000 h1 -ATOM 51 H20 MOL 1 -1.222 0.213 11.920 0.000000 h1 -ATOM 52 H21 MOL 1 -1.548 1.359 13.242 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 32 1 C1 H1 -BOND 3 1 33 1 C1 H2 -BOND 4 1 34 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 29 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 35 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 36 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 28 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 37 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 38 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 39 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 40 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 27 8 C12 C19 -BOND 32 18 19 8 C13 C14 -BOND 33 18 41 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 42 1 C14 H11 -BOND 36 20 21 1 C15 C16 -BOND 37 20 24 8 C15 C17 -BOND 38 21 22 2 C16 O2 -BOND 39 21 23 1 C16 N5 -BOND 40 23 43 1 N5 H12 -BOND 41 23 44 1 N5 H13 -BOND 42 24 25 1 C17 O3 -BOND 43 24 27 7 C17 C19 -BOND 44 25 26 1 O3 C18 -BOND 45 26 45 1 C18 H14 -BOND 46 26 46 1 C18 H15 -BOND 47 26 47 1 C18 H16 -BOND 48 27 48 1 C19 H17 -BOND 49 28 29 7 C20 C21 -BOND 50 28 49 1 C20 H18 -BOND 51 29 30 1 C21 O4 -BOND 52 30 31 1 O4 C22 -BOND 53 31 50 1 C22 H19 -BOND 54 31 51 1 C22 H20 -BOND 55 31 52 1 C22 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265014/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265014/ligand.stxff deleted file mode 100644 index 573fa19..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/ligand.stxff +++ /dev/null @@ -1,144 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265014/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265014/vacuum.frcmod deleted file mode 100644 index 21ea01b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/vacuum.frcmod +++ /dev/null @@ -1,398 +0,0 @@ -Force Field parameters of OMQFQYBXJFOJGI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-cj 527.300 1.013 -bg-ck 527.300 1.013 -bh-bj 357.500 1.370 -bh-bl 378.600 1.398 -bj-bk 284.800 1.432 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-cw 395.700 1.086 -bm-bn 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-db 375.900 1.097 -bp-dc 375.900 1.097 -bp-dd 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-da 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bh 68.800 120.020 -ay-bl-cw 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 87.300 119.200 -bc-bh-bl 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-cj 48.700 117.550 -bd-bg-ck 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bj-bk 66.100 117.960 -bh-bl-cw 48.700 119.880 -bj-bh-bl 87.300 119.200 -bj-bk-cm 62.400 109.780 -bj-bk-cn 62.400 109.780 -bj-bk-ct 62.400 109.780 -bm-bn-bo 87.300 119.200 -bn-bm-da 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-db 62.400 109.780 -bo-bp-dc 62.400 109.780 -bo-bp-dd 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bg-ck 39.000 117.950 -cm-bk-cn 38.800 108.460 -cm-bk-ct 38.800 108.460 -cn-bk-ct 38.800 108.460 -db-bp-dc 38.800 108.460 -db-bp-dd 38.800 108.460 -dc-bp-dd 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bl 1.100000 180.000 2.0 -ay-bh-bl-cw 1.100000 180.000 2.0 -ah-bn-bm-da 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.77130 0.07260 -bk 1.90689 0.10780 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265014/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265014/vacuum.mol2 deleted file mode 100644 index f3cc827..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/vacuum.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -LIG -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 aa 1 LIG 0.064954 - 2 O1 -3.874 -2.353 14.717 ab 1 LIG -0.352194 - 3 C2 -2.526 -2.106 14.805 ad 1 LIG 0.191483 - 4 C3 -1.750 -2.867 15.680 ae 1 LIG -0.223236 - 5 C4 -0.386 -2.611 15.815 af 1 LIG -0.226563 - 6 C5 0.222 -1.583 15.089 ah 1 LIG 0.272243 - 7 N1 1.593 -1.349 15.306 ai 1 LIG -0.567050 - 8 C6 2.545 -0.469 14.754 aj 1 LIG 0.446316 - 9 N2 2.218 0.355 13.719 ak 1 LIG -0.554907 - 10 C7 3.123 1.241 13.218 an 1 LIG 0.211627 - 11 C8 4.421 1.304 13.717 ao 1 LIG -0.115970 - 12 N3 4.748 0.492 14.765 ap 1 LIG 0.065539 - 13 C9 5.890 0.384 15.504 aq 1 LIG -0.163050 - 14 C10 5.572 -0.509 16.518 av 1 LIG 0.031555 - 15 N4 4.382 -1.054 16.392 aw 1 LIG -0.515197 - 16 C11 3.833 -0.417 15.325 ax 1 LIG 0.172829 - 17 C12 2.656 2.156 12.134 ay 1 LIG 0.115427 - 18 C13 3.557 2.628 11.167 az 1 LIG -0.202940 - 19 C14 3.129 3.450 10.128 bb 1 LIG -0.176517 - 20 C15 1.788 3.808 10.032 bc 1 LIG -0.055978 - 21 C16 1.328 4.679 8.900 bd 1 LIG 0.752708 - 22 O2 0.173 5.054 8.719 bf 1 LIG -0.639536 - 23 N5 2.333 5.011 8.090 bg 1 LIG -0.931010 - 24 C17 0.866 3.371 10.989 bh 1 LIG 0.213112 - 25 O3 -0.463 3.733 10.903 bj 1 LIG -0.364363 - 26 C18 -1.269 3.238 11.908 bk 1 LIG 0.062145 - 27 C19 1.314 2.558 12.042 bl 1 LIG -0.272079 - 28 C20 -0.566 -0.826 14.211 bm 1 LIG -0.297012 - 29 C21 -1.939 -1.076 14.058 bn 1 LIG 0.202069 - 30 O4 -2.699 -0.305 13.202 bo 1 LIG -0.347606 - 31 C22 -2.002 0.675 12.525 bp 1 LIG 0.063981 - 32 H1 -5.328 -3.294 13.597 bq 1 LIG 0.055465 - 33 H2 -3.741 -4.064 13.541 bs 1 LIG 0.055465 - 34 H3 -4.032 -2.560 12.651 bt 1 LIG 0.055465 - 35 H4 -2.210 -3.653 16.261 bu 1 LIG 0.151892 - 36 H5 0.191 -3.210 16.503 bv 1 LIG 0.184810 - 37 H6 2.025 -1.886 16.048 bw 1 LIG 0.363429 - 38 H7 5.170 2.003 13.372 bx 1 LIG 0.125888 - 39 H8 6.766 0.974 15.290 by 1 LIG 0.151376 - 40 H9 6.209 -0.833 17.330 bz 1 LIG 0.150200 - 41 H10 4.593 2.331 11.200 cb 1 LIG 0.147404 - 42 H11 3.834 3.794 9.385 ci 1 LIG 0.185778 - 43 H12 2.255 5.590 7.266 cj 1 LIG 0.416825 - 44 H13 3.296 4.726 8.202 ck 1 LIG 0.416825 - 45 H14 -2.293 3.578 11.752 cm 1 LIG 0.060772 - 46 H15 -0.909 3.597 12.872 cn 1 LIG 0.060772 - 47 H16 -1.241 2.149 11.892 ct 1 LIG 0.060772 - 48 H17 0.605 2.213 12.781 cw 1 LIG 0.172909 - 49 H18 -0.155 -0.017 13.634 da 1 LIG 0.152555 - 50 H19 -2.685 1.226 11.879 db 1 LIG 0.056871 - 51 H20 -1.222 0.213 11.920 dc 1 LIG 0.056871 - 52 H21 -1.548 1.359 13.242 dd 1 LIG 0.056871 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 43 1 - 41 23 44 1 - 42 24 25 1 - 43 24 27 2 - 44 25 26 1 - 45 26 45 1 - 46 26 46 1 - 47 26 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265014/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265014/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265014/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265014/vacuum_gaff.frcmod deleted file mode 100644 index 21ea01b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/vacuum_gaff.frcmod +++ /dev/null @@ -1,398 +0,0 @@ -Force Field parameters of OMQFQYBXJFOJGI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 15.999 -bg 14.007 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 272.700 1.491 -bc-bh 378.600 1.398 -bd-bf 652.600 1.218 -bd-bg 356.200 1.379 -bg-cj 527.300 1.013 -bg-ck 527.300 1.013 -bh-bj 357.500 1.370 -bh-bl 378.600 1.398 -bj-bk 284.800 1.432 -bk-cm 375.900 1.097 -bk-cn 375.900 1.097 -bk-ct 375.900 1.097 -bl-cw 395.700 1.086 -bm-bn 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-db 375.900 1.097 -bp-dc 375.900 1.097 -bp-dd 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-da 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bh 68.800 120.020 -ay-bl-cw 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 66.400 120.330 -bb-bc-bh 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 86.200 122.600 -bc-bd-bg 85.400 115.250 -bc-bh-bj 87.300 119.200 -bc-bh-bl 68.800 120.020 -bd-bc-bh 66.400 120.330 -bd-bg-cj 48.700 117.550 -bd-bg-ck 48.700 117.550 -bf-bd-bg 113.800 123.050 -bh-bj-bk 66.100 117.960 -bh-bl-cw 48.700 119.880 -bj-bh-bl 87.300 119.200 -bj-bk-cm 62.400 109.780 -bj-bk-cn 62.400 109.780 -bj-bk-ct 62.400 109.780 -bm-bn-bo 87.300 119.200 -bn-bm-da 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-db 62.400 109.780 -bo-bp-dc 62.400 109.780 -bo-bp-dd 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bg-ck 39.000 117.950 -cm-bk-cn 38.800 108.460 -cm-bk-ct 38.800 108.460 -cn-bk-ct 38.800 108.460 -db-bp-dc 38.800 108.460 -db-bp-dd 38.800 108.460 -dc-bp-dd 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bg 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bg-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ck 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bg-ck 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bd-bc-bh 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bj-bh-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bg 1.100000 180.000 2.0 -bc-bj-bh-bl 1.100000 180.000 2.0 -ay-bh-bl-cw 1.100000 180.000 2.0 -ah-bn-bm-da 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.71069 0.14630 -bg 1.88517 0.08510 -bh 1.86059 0.09880 -bj 1.77130 0.07260 -bk 1.90689 0.10780 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 0.62100 0.01000 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265014/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265014/vacuum_stxat.mol2 deleted file mode 100644 index 5f059f1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/vacuum_stxat.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -LIG -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 c3 1 LIG 0.064954 - 2 O1 -3.874 -2.353 14.717 os 1 LIG -0.352194 - 3 C2 -2.526 -2.106 14.805 ca 1 LIG 0.191483 - 4 C3 -1.750 -2.867 15.680 ca 1 LIG -0.223236 - 5 C4 -0.386 -2.611 15.815 ca 1 LIG -0.226563 - 6 C5 0.222 -1.583 15.089 ca 1 LIG 0.272243 - 7 N1 1.593 -1.349 15.306 nu 1 LIG -0.567050 - 8 C6 2.545 -0.469 14.754 cc 1 LIG 0.446316 - 9 N2 2.218 0.355 13.719 nd 1 LIG -0.554907 - 10 C7 3.123 1.241 13.218 cd 1 LIG 0.211627 - 11 C8 4.421 1.304 13.717 cc 1 LIG -0.115970 - 12 N3 4.748 0.492 14.765 na 1 LIG 0.065539 - 13 C9 5.890 0.384 15.504 cc 1 LIG -0.163050 - 14 C10 5.572 -0.509 16.518 cd 1 LIG 0.031555 - 15 N4 4.382 -1.054 16.392 nd 1 LIG -0.515197 - 16 C11 3.833 -0.417 15.325 cc 1 LIG 0.172829 - 17 C12 2.656 2.156 12.134 ca 1 LIG 0.115427 - 18 C13 3.557 2.628 11.167 ca 1 LIG -0.202940 - 19 C14 3.129 3.450 10.128 ca 1 LIG -0.176517 - 20 C15 1.788 3.808 10.032 ca 1 LIG -0.055978 - 21 C16 1.328 4.679 8.900 c 1 LIG 0.752708 - 22 O2 0.173 5.054 8.719 o 1 LIG -0.639536 - 23 N5 2.333 5.011 8.090 nt 1 LIG -0.931010 - 24 C17 0.866 3.371 10.989 ca 1 LIG 0.213112 - 25 O3 -0.463 3.733 10.903 os 1 LIG -0.364363 - 26 C18 -1.269 3.238 11.908 c3 1 LIG 0.062145 - 27 C19 1.314 2.558 12.042 ca 1 LIG -0.272079 - 28 C20 -0.566 -0.826 14.211 ca 1 LIG -0.297012 - 29 C21 -1.939 -1.076 14.058 ca 1 LIG 0.202069 - 30 O4 -2.699 -0.305 13.202 os 1 LIG -0.347606 - 31 C22 -2.002 0.675 12.525 c3 1 LIG 0.063981 - 32 H1 -5.328 -3.294 13.597 h1 1 LIG 0.055465 - 33 H2 -3.741 -4.064 13.541 h1 1 LIG 0.055465 - 34 H3 -4.032 -2.560 12.651 h1 1 LIG 0.055465 - 35 H4 -2.210 -3.653 16.261 ha 1 LIG 0.151892 - 36 H5 0.191 -3.210 16.503 ha 1 LIG 0.184810 - 37 H6 2.025 -1.886 16.048 hn 1 LIG 0.363429 - 38 H7 5.170 2.003 13.372 h4 1 LIG 0.125888 - 39 H8 6.766 0.974 15.290 h4 1 LIG 0.151376 - 40 H9 6.209 -0.833 17.330 h4 1 LIG 0.150200 - 41 H10 4.593 2.331 11.200 ha 1 LIG 0.147404 - 42 H11 3.834 3.794 9.385 ha 1 LIG 0.185778 - 43 H12 2.255 5.590 7.266 hn 1 LIG 0.416825 - 44 H13 3.296 4.726 8.202 hn 1 LIG 0.416825 - 45 H14 -2.293 3.578 11.752 h1 1 LIG 0.060772 - 46 H15 -0.909 3.597 12.872 h1 1 LIG 0.060772 - 47 H16 -1.241 2.149 11.892 h1 1 LIG 0.060772 - 48 H17 0.605 2.213 12.781 ha 1 LIG 0.172909 - 49 H18 -0.155 -0.017 13.634 ha 1 LIG 0.152555 - 50 H19 -2.685 1.226 11.879 h1 1 LIG 0.056871 - 51 H20 -1.222 0.213 11.920 h1 1 LIG 0.056871 - 52 H21 -1.548 1.359 13.242 h1 1 LIG 0.056871 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 43 1 - 41 23 44 1 - 42 24 25 1 - 43 24 27 2 - 44 25 26 1 - 45 26 45 1 - 46 26 46 1 - 47 26 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265014/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265014/vacuum_sybyl.mol2 deleted file mode 100644 index 4ca6f14..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265014/vacuum_sybyl.mol2 +++ /dev/null @@ -1,116 +0,0 @@ -@MOLECULE -LIG -52 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.103 13.571 C.aa 1 LIG 0.064954 - 2 O1 -3.874 -2.353 14.717 O.ab 1 LIG -0.352194 - 3 C2 -2.526 -2.106 14.805 C.ad 1 LIG 0.191483 - 4 C3 -1.750 -2.867 15.680 C.ae 1 LIG -0.223236 - 5 C4 -0.386 -2.611 15.815 C.af 1 LIG -0.226563 - 6 C5 0.222 -1.583 15.089 C.ah 1 LIG 0.272243 - 7 N1 1.593 -1.349 15.306 N.ai 1 LIG -0.567050 - 8 C6 2.545 -0.469 14.754 C.aj 1 LIG 0.446316 - 9 N2 2.218 0.355 13.719 N.ak 1 LIG -0.554907 - 10 C7 3.123 1.241 13.218 C.an 1 LIG 0.211627 - 11 C8 4.421 1.304 13.717 C.ao 1 LIG -0.115970 - 12 N3 4.748 0.492 14.765 N.ap 1 LIG 0.065539 - 13 C9 5.890 0.384 15.504 C.aq 1 LIG -0.163050 - 14 C10 5.572 -0.509 16.518 C.av 1 LIG 0.031555 - 15 N4 4.382 -1.054 16.392 N.aw 1 LIG -0.515197 - 16 C11 3.833 -0.417 15.325 C.ax 1 LIG 0.172829 - 17 C12 2.656 2.156 12.134 C.ay 1 LIG 0.115427 - 18 C13 3.557 2.628 11.167 C.az 1 LIG -0.202940 - 19 C14 3.129 3.450 10.128 C.bb 1 LIG -0.176517 - 20 C15 1.788 3.808 10.032 C.bc 1 LIG -0.055978 - 21 C16 1.328 4.679 8.900 C.bd 1 LIG 0.752708 - 22 O2 0.173 5.054 8.719 O.bf 1 LIG -0.639536 - 23 N5 2.333 5.011 8.090 N.bg 1 LIG -0.931010 - 24 C17 0.866 3.371 10.989 C.bh 1 LIG 0.213112 - 25 O3 -0.463 3.733 10.903 O.bj 1 LIG -0.364363 - 26 C18 -1.269 3.238 11.908 C.bk 1 LIG 0.062145 - 27 C19 1.314 2.558 12.042 C.bl 1 LIG -0.272079 - 28 C20 -0.566 -0.826 14.211 C.bm 1 LIG -0.297012 - 29 C21 -1.939 -1.076 14.058 C.bn 1 LIG 0.202069 - 30 O4 -2.699 -0.305 13.202 O.bo 1 LIG -0.347606 - 31 C22 -2.002 0.675 12.525 C.bp 1 LIG 0.063981 - 32 H1 -5.328 -3.294 13.597 H.bq 1 LIG 0.055465 - 33 H2 -3.741 -4.064 13.541 H.bs 1 LIG 0.055465 - 34 H3 -4.032 -2.560 12.651 H.bt 1 LIG 0.055465 - 35 H4 -2.210 -3.653 16.261 H.bu 1 LIG 0.151892 - 36 H5 0.191 -3.210 16.503 H.bv 1 LIG 0.184810 - 37 H6 2.025 -1.886 16.048 H.bw 1 LIG 0.363429 - 38 H7 5.170 2.003 13.372 H.bx 1 LIG 0.125888 - 39 H8 6.766 0.974 15.290 H.by 1 LIG 0.151376 - 40 H9 6.209 -0.833 17.330 H.bz 1 LIG 0.150200 - 41 H10 4.593 2.331 11.200 H.cb 1 LIG 0.147404 - 42 H11 3.834 3.794 9.385 H.ci 1 LIG 0.185778 - 43 H12 2.255 5.590 7.266 H.cj 1 LIG 0.416825 - 44 H13 3.296 4.726 8.202 H.ck 1 LIG 0.416825 - 45 H14 -2.293 3.578 11.752 H.cm 1 LIG 0.060772 - 46 H15 -0.909 3.597 12.872 H.cn 1 LIG 0.060772 - 47 H16 -1.241 2.149 11.892 H.ct 1 LIG 0.060772 - 48 H17 0.605 2.213 12.781 H.cw 1 LIG 0.172909 - 49 H18 -0.155 -0.017 13.634 H.da 1 LIG 0.152555 - 50 H19 -2.685 1.226 11.879 H.db 1 LIG 0.056871 - 51 H20 -1.222 0.213 11.920 H.dc 1 LIG 0.056871 - 52 H21 -1.548 1.359 13.242 H.dd 1 LIG 0.056871 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 23 1 - 40 23 43 1 - 41 23 44 1 - 42 24 25 1 - 43 24 27 2 - 44 25 26 1 - 45 26 45 1 - 46 26 46 1 - 47 26 47 1 - 48 27 48 1 - 49 28 29 2 - 50 28 49 1 - 51 29 30 1 - 52 30 31 1 - 53 31 50 1 - 54 31 51 1 - 55 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265015/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265015/L1.frcmod deleted file mode 100644 index 998f00c..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/L1.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of WEMIIVHEZIHWEC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 378.600 1.398 -bc-bh 272.700 1.491 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 250.300 1.516 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-bg 65.600 120.770 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bh 66.400 120.330 -bc-bb-cb 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bc-bh-bj 86.200 122.600 -bc-bh-bk 85.400 115.250 -bd-bc-bh 66.400 120.330 -bd-bf-bg 65.600 120.770 -bf-bd-ci 48.700 119.880 -bf-bg-cj 47.300 110.470 -bf-bg-ck 47.300 110.470 -bf-bg-cm 47.300 110.470 -bh-bk-cn 48.700 117.550 -bh-bk-ct 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bg-ck 39.000 107.580 -cj-bg-cm 39.000 107.580 -ck-bg-cm 39.000 107.580 -cn-bk-ct 39.000 117.950 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 0.62100 0.01000 -ct 0.62100 0.01000 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265015/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265015/L1.mol2 deleted file mode 100644 index a235fbe..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/L1.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -L1 -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.266 -3.118 13.571 aa 1 L1 0.065493 - 2 O1 -3.890 -2.416 14.744 ab 1 L1 -0.353356 - 3 C2 -2.544 -2.172 14.842 ad 1 L1 0.191094 - 4 C3 -1.769 -2.913 15.724 ae 1 L1 -0.222482 - 5 C4 -0.409 -2.651 15.861 af 1 L1 -0.223930 - 6 C5 0.205 -1.648 15.110 ah 1 L1 0.272063 - 7 N1 1.602 -1.401 15.349 ai 1 L1 -0.565837 - 8 C6 2.542 -0.481 14.777 aj 1 L1 0.446114 - 9 N2 2.197 0.331 13.737 ak 1 L1 -0.556159 - 10 C7 3.115 1.225 13.236 an 1 L1 0.212840 - 11 C8 4.412 1.275 13.716 ao 1 L1 -0.117818 - 12 N3 4.747 0.482 14.773 ap 1 L1 0.062693 - 13 C9 5.902 0.388 15.497 aq 1 L1 -0.163841 - 14 C10 5.611 -0.538 16.526 av 1 L1 0.030991 - 15 N4 4.397 -1.059 16.385 aw 1 L1 -0.515502 - 16 C11 3.846 -0.413 15.341 ax 1 L1 0.172434 - 17 C12 2.647 2.171 12.125 ay 1 L1 0.055004 - 18 C13 1.297 2.602 12.085 az 1 L1 -0.187504 - 19 C14 0.870 3.488 11.089 bb 1 L1 -0.196333 - 20 C15 1.772 3.971 10.136 bc 1 L1 0.011549 - 21 C16 3.081 3.538 10.157 bd 1 L1 -0.236973 - 22 C17 3.514 2.633 11.094 bf 1 L1 0.096592 - 23 C18 4.904 2.147 10.960 bg 1 L1 -0.242909 - 24 C19 1.347 4.921 9.066 bh 1 L1 0.750808 - 25 O2 0.168 5.096 8.834 bj 1 L1 -0.623170 - 26 N5 2.326 5.542 8.394 bk 1 L1 -0.926030 - 27 C20 -0.570 -0.933 14.187 bl 1 L1 -0.301303 - 28 C21 -1.960 -1.183 14.059 bm 1 L1 0.202333 - 29 O3 -2.769 -0.475 13.169 bn 1 L1 -0.347100 - 30 C22 -2.296 0.570 12.366 bo 1 L1 0.061502 - 31 H1 -5.344 -3.262 13.581 bp 1 L1 0.054887 - 32 H2 -3.788 -4.096 13.551 bq 1 L1 0.054887 - 33 H3 -4.011 -2.587 12.651 bs 1 L1 0.054887 - 34 H4 -2.226 -3.693 16.320 bt 1 L1 0.154688 - 35 H5 0.174 -3.229 16.565 bu 1 L1 0.143659 - 36 H6 1.982 -1.938 16.113 bv 1 L1 0.363846 - 37 H7 5.170 1.954 13.349 bw 1 L1 0.121651 - 38 H8 6.784 0.979 15.288 bx 1 L1 0.149008 - 39 H9 6.259 -0.815 17.331 by 1 L1 0.148889 - 40 H10 0.596 2.258 12.830 bz 1 L1 0.151927 - 41 H11 -0.166 3.808 11.069 cb 1 L1 0.142753 - 42 H12 3.770 3.891 9.415 ci 1 L1 0.171887 - 43 H13 5.262 2.346 11.870 cj 1 L1 0.083727 - 44 H14 5.395 2.848 10.321 ck 1 L1 0.083727 - 45 H15 5.050 1.120 10.639 cm 1 L1 0.083727 - 46 H16 2.119 6.200 7.657 cn 1 L1 0.405681 - 47 H17 3.289 5.343 8.618 ct 1 L1 0.405681 - 48 H18 -0.134 -0.242 13.606 cw 1 L1 0.198592 - 49 H19 -3.078 1.004 11.746 da 1 L1 0.058209 - 50 H20 -1.482 0.264 11.713 db 1 L1 0.058209 - 51 H21 -2.038 1.325 13.074 dc 1 L1 0.058209 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265015/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265015/leaprc_header deleted file mode 100644 index 6873ccc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/leaprc_header +++ /dev/null @@ -1,54 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp3" } - { "bh" "C" "sp2" } - { "bj" "O" "sp2" } - { "bk" "N" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265015/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265015/ligand.ac deleted file mode 100644 index 6befaae..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/ligand.ac +++ /dev/null @@ -1,107 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O3 -ATOM 1 C1 MOL 1 -4.266 -3.118 13.571 0.000000 c3 -ATOM 2 O1 MOL 1 -3.890 -2.416 14.744 0.000000 os -ATOM 3 C2 MOL 1 -2.544 -2.172 14.842 0.000000 ca -ATOM 4 C3 MOL 1 -1.769 -2.913 15.724 0.000000 ca -ATOM 5 C4 MOL 1 -0.409 -2.651 15.861 0.000000 ca -ATOM 6 C5 MOL 1 0.205 -1.648 15.110 0.000000 ca -ATOM 7 N1 MOL 1 1.602 -1.401 15.349 0.000000 nu -ATOM 8 C6 MOL 1 2.542 -0.481 14.777 0.000000 cc -ATOM 9 N2 MOL 1 2.197 0.331 13.737 0.000000 nd -ATOM 10 C7 MOL 1 3.115 1.225 13.236 0.000000 cd -ATOM 11 C8 MOL 1 4.412 1.275 13.716 0.000000 cc -ATOM 12 N3 MOL 1 4.747 0.482 14.773 0.000000 na -ATOM 13 C9 MOL 1 5.902 0.388 15.497 0.000000 cc -ATOM 14 C10 MOL 1 5.611 -0.538 16.526 0.000000 cd -ATOM 15 N4 MOL 1 4.397 -1.059 16.385 0.000000 nd -ATOM 16 C11 MOL 1 3.846 -0.413 15.341 0.000000 cc -ATOM 17 C12 MOL 1 2.647 2.171 12.125 0.000000 ca -ATOM 18 C13 MOL 1 1.297 2.602 12.085 0.000000 ca -ATOM 19 C14 MOL 1 0.870 3.488 11.089 0.000000 ca -ATOM 20 C15 MOL 1 1.772 3.971 10.136 0.000000 ca -ATOM 21 C16 MOL 1 3.081 3.538 10.157 0.000000 ca -ATOM 22 C17 MOL 1 3.514 2.633 11.094 0.000000 ca -ATOM 23 C18 MOL 1 4.904 2.147 10.960 0.000000 c3 -ATOM 24 C19 MOL 1 1.347 4.921 9.066 0.000000 c -ATOM 25 O2 MOL 1 0.168 5.096 8.834 0.000000 o -ATOM 26 N5 MOL 1 2.326 5.542 8.394 0.000000 nt -ATOM 27 C20 MOL 1 -0.570 -0.933 14.187 0.000000 ca -ATOM 28 C21 MOL 1 -1.960 -1.183 14.059 0.000000 ca -ATOM 29 O3 MOL 1 -2.769 -0.475 13.169 0.000000 os -ATOM 30 C22 MOL 1 -2.296 0.570 12.366 0.000000 c3 -ATOM 31 H1 MOL 1 -5.344 -3.262 13.581 0.000000 h1 -ATOM 32 H2 MOL 1 -3.788 -4.096 13.551 0.000000 h1 -ATOM 33 H3 MOL 1 -4.011 -2.587 12.651 0.000000 h1 -ATOM 34 H4 MOL 1 -2.226 -3.693 16.320 0.000000 ha -ATOM 35 H5 MOL 1 0.174 -3.229 16.565 0.000000 ha -ATOM 36 H6 MOL 1 1.982 -1.938 16.113 0.000000 hn -ATOM 37 H7 MOL 1 5.170 1.954 13.349 0.000000 h4 -ATOM 38 H8 MOL 1 6.784 0.979 15.288 0.000000 h4 -ATOM 39 H9 MOL 1 6.259 -0.815 17.331 0.000000 h4 -ATOM 40 H10 MOL 1 0.596 2.258 12.830 0.000000 ha -ATOM 41 H11 MOL 1 -0.166 3.808 11.069 0.000000 ha -ATOM 42 H12 MOL 1 3.770 3.891 9.415 0.000000 ha -ATOM 43 H13 MOL 1 5.262 2.346 11.870 0.000000 hc -ATOM 44 H14 MOL 1 5.395 2.848 10.321 0.000000 hc -ATOM 45 H15 MOL 1 5.050 1.120 10.639 0.000000 hc -ATOM 46 H16 MOL 1 2.119 6.200 7.657 0.000000 hn -ATOM 47 H17 MOL 1 3.289 5.343 8.618 0.000000 hn -ATOM 48 H18 MOL 1 -0.134 -0.242 13.606 0.000000 ha -ATOM 49 H19 MOL 1 -3.078 1.004 11.746 0.000000 h1 -ATOM 50 H20 MOL 1 -1.482 0.264 11.713 0.000000 h1 -ATOM 51 H21 MOL 1 -2.038 1.325 13.074 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 28 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 34 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 35 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 27 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 36 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 37 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 38 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 39 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 22 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 40 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 41 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 24 1 C15 C19 -BOND 38 21 22 7 C16 C17 -BOND 39 21 42 1 C16 H12 -BOND 40 22 23 1 C17 C18 -BOND 41 23 43 1 C18 H13 -BOND 42 23 44 1 C18 H14 -BOND 43 23 45 1 C18 H15 -BOND 44 24 25 2 C19 O2 -BOND 45 24 26 1 C19 N5 -BOND 46 26 46 1 N5 H16 -BOND 47 26 47 1 N5 H17 -BOND 48 27 28 7 C20 C21 -BOND 49 27 48 1 C20 H18 -BOND 50 28 29 1 C21 O3 -BOND 51 29 30 1 O3 C22 -BOND 52 30 49 1 C22 H19 -BOND 53 30 50 1 C22 H20 -BOND 54 30 51 1 C22 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265015/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265015/ligand.stxff deleted file mode 100644 index dd1e2ab..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/ligand.stxff +++ /dev/null @@ -1,154 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype nt LJ12_6 14.010 3.3590 0.0851 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c ca harmonic 1.491 272.70 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c nt harmonic 1.379 356.20 gaff nan nan -bondterm hn nt harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm c ca ca harmonic 120.330 66.400 gaff nan nan -angleterm ca c o harmonic 122.600 86.200 gaff nan nan -angleterm ca c nt harmonic 115.250 85.400 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm c nt hn harmonic 117.550 48.700 gaff nan nan -angleterm nt c o harmonic 123.050 113.800 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm hn nt hn harmonic 117.950 39.000 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ca ca amber 0.0000 0.5220 0.0000 0.0000 gaff nan nan -dihedralterm nt c ca ca amber 0.0000 1.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c nt hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c nt hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c ca ca ca amber 1.1 gaff nan nan -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca nt c o amber 10.5 gaff nan nan -improperterm c hn nt hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265015/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265015/vacuum.frcmod deleted file mode 100644 index 998f00c..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/vacuum.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of WEMIIVHEZIHWEC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 378.600 1.398 -bc-bh 272.700 1.491 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 250.300 1.516 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-bg 65.600 120.770 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bh 66.400 120.330 -bc-bb-cb 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bc-bh-bj 86.200 122.600 -bc-bh-bk 85.400 115.250 -bd-bc-bh 66.400 120.330 -bd-bf-bg 65.600 120.770 -bf-bd-ci 48.700 119.880 -bf-bg-cj 47.300 110.470 -bf-bg-ck 47.300 110.470 -bf-bg-cm 47.300 110.470 -bh-bk-cn 48.700 117.550 -bh-bk-ct 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bg-ck 39.000 107.580 -cj-bg-cm 39.000 107.580 -ck-bg-cm 39.000 107.580 -cn-bk-ct 39.000 117.950 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 0.62100 0.01000 -ct 0.62100 0.01000 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265015/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265015/vacuum.mol2 deleted file mode 100644 index f7fbfd8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/vacuum.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.266 -3.118 13.571 aa 1 LIG 0.065493 - 2 O1 -3.890 -2.416 14.744 ab 1 LIG -0.353356 - 3 C2 -2.544 -2.172 14.842 ad 1 LIG 0.191094 - 4 C3 -1.769 -2.913 15.724 ae 1 LIG -0.222482 - 5 C4 -0.409 -2.651 15.861 af 1 LIG -0.223930 - 6 C5 0.205 -1.648 15.110 ah 1 LIG 0.272063 - 7 N1 1.602 -1.401 15.349 ai 1 LIG -0.565837 - 8 C6 2.542 -0.481 14.777 aj 1 LIG 0.446114 - 9 N2 2.197 0.331 13.737 ak 1 LIG -0.556159 - 10 C7 3.115 1.225 13.236 an 1 LIG 0.212840 - 11 C8 4.412 1.275 13.716 ao 1 LIG -0.117818 - 12 N3 4.747 0.482 14.773 ap 1 LIG 0.062693 - 13 C9 5.902 0.388 15.497 aq 1 LIG -0.163841 - 14 C10 5.611 -0.538 16.526 av 1 LIG 0.030991 - 15 N4 4.397 -1.059 16.385 aw 1 LIG -0.515502 - 16 C11 3.846 -0.413 15.341 ax 1 LIG 0.172434 - 17 C12 2.647 2.171 12.125 ay 1 LIG 0.055004 - 18 C13 1.297 2.602 12.085 az 1 LIG -0.187504 - 19 C14 0.870 3.488 11.089 bb 1 LIG -0.196333 - 20 C15 1.772 3.971 10.136 bc 1 LIG 0.011549 - 21 C16 3.081 3.538 10.157 bd 1 LIG -0.236973 - 22 C17 3.514 2.633 11.094 bf 1 LIG 0.096592 - 23 C18 4.904 2.147 10.960 bg 1 LIG -0.242909 - 24 C19 1.347 4.921 9.066 bh 1 LIG 0.750808 - 25 O2 0.168 5.096 8.834 bj 1 LIG -0.623170 - 26 N5 2.326 5.542 8.394 bk 1 LIG -0.926030 - 27 C20 -0.570 -0.933 14.187 bl 1 LIG -0.301303 - 28 C21 -1.960 -1.183 14.059 bm 1 LIG 0.202333 - 29 O3 -2.769 -0.475 13.169 bn 1 LIG -0.347100 - 30 C22 -2.296 0.570 12.366 bo 1 LIG 0.061502 - 31 H1 -5.344 -3.262 13.581 bp 1 LIG 0.054887 - 32 H2 -3.788 -4.096 13.551 bq 1 LIG 0.054887 - 33 H3 -4.011 -2.587 12.651 bs 1 LIG 0.054887 - 34 H4 -2.226 -3.693 16.320 bt 1 LIG 0.154688 - 35 H5 0.174 -3.229 16.565 bu 1 LIG 0.143659 - 36 H6 1.982 -1.938 16.113 bv 1 LIG 0.363846 - 37 H7 5.170 1.954 13.349 bw 1 LIG 0.121651 - 38 H8 6.784 0.979 15.288 bx 1 LIG 0.149008 - 39 H9 6.259 -0.815 17.331 by 1 LIG 0.148889 - 40 H10 0.596 2.258 12.830 bz 1 LIG 0.151927 - 41 H11 -0.166 3.808 11.069 cb 1 LIG 0.142753 - 42 H12 3.770 3.891 9.415 ci 1 LIG 0.171887 - 43 H13 5.262 2.346 11.870 cj 1 LIG 0.083727 - 44 H14 5.395 2.848 10.321 ck 1 LIG 0.083727 - 45 H15 5.050 1.120 10.639 cm 1 LIG 0.083727 - 46 H16 2.119 6.200 7.657 cn 1 LIG 0.405681 - 47 H17 3.289 5.343 8.618 ct 1 LIG 0.405681 - 48 H18 -0.134 -0.242 13.606 cw 1 LIG 0.198592 - 49 H19 -3.078 1.004 11.746 da 1 LIG 0.058209 - 50 H20 -1.482 0.264 11.713 db 1 LIG 0.058209 - 51 H21 -2.038 1.325 13.074 dc 1 LIG 0.058209 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265015/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265015/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265015/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265015/vacuum_gaff.frcmod deleted file mode 100644 index 998f00c..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/vacuum_gaff.frcmod +++ /dev/null @@ -1,395 +0,0 @@ -Force Field parameters of WEMIIVHEZIHWEC-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 15.999 -bk 14.007 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bf 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 378.600 1.398 -bc-bh 272.700 1.491 -bd-bf 378.600 1.398 -bd-ci 395.700 1.086 -bf-bg 250.300 1.516 -bg-cj 375.900 1.097 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 652.600 1.218 -bh-bk 356.200 1.379 -bk-cn 527.300 1.013 -bk-ct 527.300 1.013 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bf 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bf-bd 68.800 120.020 -ay-bf-bg 65.600 120.770 -az-ay-bf 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bh 66.400 120.330 -bc-bb-cb 48.700 119.880 -bc-bd-bf 68.800 120.020 -bc-bd-ci 48.700 119.880 -bc-bh-bj 86.200 122.600 -bc-bh-bk 85.400 115.250 -bd-bc-bh 66.400 120.330 -bd-bf-bg 65.600 120.770 -bf-bd-ci 48.700 119.880 -bf-bg-cj 47.300 110.470 -bf-bg-ck 47.300 110.470 -bf-bg-cm 47.300 110.470 -bh-bk-cn 48.700 117.550 -bh-bk-ct 48.700 117.550 -bj-bh-bk 113.800 123.050 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bg-ck 39.000 107.580 -cj-bg-cm 39.000 107.580 -ck-bg-cm 39.000 107.580 -cn-bk-ct 39.000 117.950 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 0.522000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bk 1 1.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-cn 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bj-bh-bk-ct 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bf 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -ay-bd-bf-bg 1.100000 180.000 2.0 -bc-bj-bh-bk 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.90689 0.10780 -bh 1.86059 0.09880 -bj 1.71069 0.14630 -bk 1.88517 0.08510 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.45931 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 0.62100 0.01000 -ct 0.62100 0.01000 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265015/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265015/vacuum_stxat.mol2 deleted file mode 100644 index e3845ba..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/vacuum_stxat.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.266 -3.118 13.571 c3 1 LIG 0.065493 - 2 O1 -3.890 -2.416 14.744 os 1 LIG -0.353356 - 3 C2 -2.544 -2.172 14.842 ca 1 LIG 0.191094 - 4 C3 -1.769 -2.913 15.724 ca 1 LIG -0.222482 - 5 C4 -0.409 -2.651 15.861 ca 1 LIG -0.223930 - 6 C5 0.205 -1.648 15.110 ca 1 LIG 0.272063 - 7 N1 1.602 -1.401 15.349 nu 1 LIG -0.565837 - 8 C6 2.542 -0.481 14.777 cc 1 LIG 0.446114 - 9 N2 2.197 0.331 13.737 nd 1 LIG -0.556159 - 10 C7 3.115 1.225 13.236 cd 1 LIG 0.212840 - 11 C8 4.412 1.275 13.716 cc 1 LIG -0.117818 - 12 N3 4.747 0.482 14.773 na 1 LIG 0.062693 - 13 C9 5.902 0.388 15.497 cc 1 LIG -0.163841 - 14 C10 5.611 -0.538 16.526 cd 1 LIG 0.030991 - 15 N4 4.397 -1.059 16.385 nd 1 LIG -0.515502 - 16 C11 3.846 -0.413 15.341 cc 1 LIG 0.172434 - 17 C12 2.647 2.171 12.125 ca 1 LIG 0.055004 - 18 C13 1.297 2.602 12.085 ca 1 LIG -0.187504 - 19 C14 0.870 3.488 11.089 ca 1 LIG -0.196333 - 20 C15 1.772 3.971 10.136 ca 1 LIG 0.011549 - 21 C16 3.081 3.538 10.157 ca 1 LIG -0.236973 - 22 C17 3.514 2.633 11.094 ca 1 LIG 0.096592 - 23 C18 4.904 2.147 10.960 c3 1 LIG -0.242909 - 24 C19 1.347 4.921 9.066 c 1 LIG 0.750808 - 25 O2 0.168 5.096 8.834 o 1 LIG -0.623170 - 26 N5 2.326 5.542 8.394 nt 1 LIG -0.926030 - 27 C20 -0.570 -0.933 14.187 ca 1 LIG -0.301303 - 28 C21 -1.960 -1.183 14.059 ca 1 LIG 0.202333 - 29 O3 -2.769 -0.475 13.169 os 1 LIG -0.347100 - 30 C22 -2.296 0.570 12.366 c3 1 LIG 0.061502 - 31 H1 -5.344 -3.262 13.581 h1 1 LIG 0.054887 - 32 H2 -3.788 -4.096 13.551 h1 1 LIG 0.054887 - 33 H3 -4.011 -2.587 12.651 h1 1 LIG 0.054887 - 34 H4 -2.226 -3.693 16.320 ha 1 LIG 0.154688 - 35 H5 0.174 -3.229 16.565 ha 1 LIG 0.143659 - 36 H6 1.982 -1.938 16.113 hn 1 LIG 0.363846 - 37 H7 5.170 1.954 13.349 h4 1 LIG 0.121651 - 38 H8 6.784 0.979 15.288 h4 1 LIG 0.149008 - 39 H9 6.259 -0.815 17.331 h4 1 LIG 0.148889 - 40 H10 0.596 2.258 12.830 ha 1 LIG 0.151927 - 41 H11 -0.166 3.808 11.069 ha 1 LIG 0.142753 - 42 H12 3.770 3.891 9.415 ha 1 LIG 0.171887 - 43 H13 5.262 2.346 11.870 hc 1 LIG 0.083727 - 44 H14 5.395 2.848 10.321 hc 1 LIG 0.083727 - 45 H15 5.050 1.120 10.639 hc 1 LIG 0.083727 - 46 H16 2.119 6.200 7.657 hn 1 LIG 0.405681 - 47 H17 3.289 5.343 8.618 hn 1 LIG 0.405681 - 48 H18 -0.134 -0.242 13.606 ha 1 LIG 0.198592 - 49 H19 -3.078 1.004 11.746 h1 1 LIG 0.058209 - 50 H20 -1.482 0.264 11.713 h1 1 LIG 0.058209 - 51 H21 -2.038 1.325 13.074 h1 1 LIG 0.058209 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265015/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265015/vacuum_sybyl.mol2 deleted file mode 100644 index c885de0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265015/vacuum_sybyl.mol2 +++ /dev/null @@ -1,114 +0,0 @@ -@MOLECULE -LIG -51 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.266 -3.118 13.571 C.aa 1 LIG 0.065493 - 2 O1 -3.890 -2.416 14.744 O.ab 1 LIG -0.353356 - 3 C2 -2.544 -2.172 14.842 C.ad 1 LIG 0.191094 - 4 C3 -1.769 -2.913 15.724 C.ae 1 LIG -0.222482 - 5 C4 -0.409 -2.651 15.861 C.af 1 LIG -0.223930 - 6 C5 0.205 -1.648 15.110 C.ah 1 LIG 0.272063 - 7 N1 1.602 -1.401 15.349 N.ai 1 LIG -0.565837 - 8 C6 2.542 -0.481 14.777 C.aj 1 LIG 0.446114 - 9 N2 2.197 0.331 13.737 N.ak 1 LIG -0.556159 - 10 C7 3.115 1.225 13.236 C.an 1 LIG 0.212840 - 11 C8 4.412 1.275 13.716 C.ao 1 LIG -0.117818 - 12 N3 4.747 0.482 14.773 N.ap 1 LIG 0.062693 - 13 C9 5.902 0.388 15.497 C.aq 1 LIG -0.163841 - 14 C10 5.611 -0.538 16.526 C.av 1 LIG 0.030991 - 15 N4 4.397 -1.059 16.385 N.aw 1 LIG -0.515502 - 16 C11 3.846 -0.413 15.341 C.ax 1 LIG 0.172434 - 17 C12 2.647 2.171 12.125 C.ay 1 LIG 0.055004 - 18 C13 1.297 2.602 12.085 C.az 1 LIG -0.187504 - 19 C14 0.870 3.488 11.089 C.bb 1 LIG -0.196333 - 20 C15 1.772 3.971 10.136 C.bc 1 LIG 0.011549 - 21 C16 3.081 3.538 10.157 C.bd 1 LIG -0.236973 - 22 C17 3.514 2.633 11.094 C.bf 1 LIG 0.096592 - 23 C18 4.904 2.147 10.960 C.bg 1 LIG -0.242909 - 24 C19 1.347 4.921 9.066 C.bh 1 LIG 0.750808 - 25 O2 0.168 5.096 8.834 O.bj 1 LIG -0.623170 - 26 N5 2.326 5.542 8.394 N.bk 1 LIG -0.926030 - 27 C20 -0.570 -0.933 14.187 C.bl 1 LIG -0.301303 - 28 C21 -1.960 -1.183 14.059 C.bm 1 LIG 0.202333 - 29 O3 -2.769 -0.475 13.169 O.bn 1 LIG -0.347100 - 30 C22 -2.296 0.570 12.366 C.bo 1 LIG 0.061502 - 31 H1 -5.344 -3.262 13.581 H.bp 1 LIG 0.054887 - 32 H2 -3.788 -4.096 13.551 H.bq 1 LIG 0.054887 - 33 H3 -4.011 -2.587 12.651 H.bs 1 LIG 0.054887 - 34 H4 -2.226 -3.693 16.320 H.bt 1 LIG 0.154688 - 35 H5 0.174 -3.229 16.565 H.bu 1 LIG 0.143659 - 36 H6 1.982 -1.938 16.113 H.bv 1 LIG 0.363846 - 37 H7 5.170 1.954 13.349 H.bw 1 LIG 0.121651 - 38 H8 6.784 0.979 15.288 H.bx 1 LIG 0.149008 - 39 H9 6.259 -0.815 17.331 H.by 1 LIG 0.148889 - 40 H10 0.596 2.258 12.830 H.bz 1 LIG 0.151927 - 41 H11 -0.166 3.808 11.069 H.cb 1 LIG 0.142753 - 42 H12 3.770 3.891 9.415 H.ci 1 LIG 0.171887 - 43 H13 5.262 2.346 11.870 H.cj 1 LIG 0.083727 - 44 H14 5.395 2.848 10.321 H.ck 1 LIG 0.083727 - 45 H15 5.050 1.120 10.639 H.cm 1 LIG 0.083727 - 46 H16 2.119 6.200 7.657 H.cn 1 LIG 0.405681 - 47 H17 3.289 5.343 8.618 H.ct 1 LIG 0.405681 - 48 H18 -0.134 -0.242 13.606 H.cw 1 LIG 0.198592 - 49 H19 -3.078 1.004 11.746 H.da 1 LIG 0.058209 - 50 H20 -1.482 0.264 11.713 H.db 1 LIG 0.058209 - 51 H21 -2.038 1.325 13.074 H.dc 1 LIG 0.058209 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 22 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 43 1 - 42 23 44 1 - 43 23 45 1 - 44 24 25 2 - 45 24 26 1 - 46 26 46 1 - 47 26 47 1 - 48 27 28 2 - 49 27 48 1 - 50 28 29 1 - 51 29 30 1 - 52 30 49 1 - 53 30 50 1 - 54 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265016/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265016/L1.frcmod deleted file mode 100644 index a44826a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/L1.frcmod +++ /dev/null @@ -1,386 +0,0 @@ -Force Field parameters of GTZLOTKHWGWBMF-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 416.100 1.373 -bd-cb 400.100 1.084 -bf-bg 354.500 1.380 -bf-ci 403.900 1.082 -bg-bh 349.500 1.384 -bg-cj 535.100 1.010 -bh-bj 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ck 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 69.800 113.510 -bc-bd-cb 46.300 124.040 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 92.700 106.990 -bd-bf-ci 47.800 128.480 -bf-bd-cb 49.000 121.760 -bf-bg-bh 69.400 113.150 -bf-bg-cj 47.100 125.500 -bg-bf-ci 61.500 120.530 -bg-bh-bj 87.200 118.340 -bh-bg-cj 47.000 125.540 -bh-bj-ck 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-cj 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ck 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 0.62100 0.01000 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265016/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265016/L1.mol2 deleted file mode 100644 index a980c69..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/L1.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -L1 -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 aa 1 L1 0.065857 - 2 O1 -3.873 -2.362 14.715 ab 1 L1 -0.354673 - 3 C2 -2.525 -2.112 14.816 ad 1 L1 0.190169 - 4 C3 -1.747 -2.870 15.681 ae 1 L1 -0.222693 - 5 C4 -0.390 -2.611 15.814 af 1 L1 -0.223920 - 6 C5 0.221 -1.584 15.087 ah 1 L1 0.272959 - 7 N1 1.605 -1.360 15.326 ai 1 L1 -0.568971 - 8 C6 2.533 -0.440 14.764 aj 1 L1 0.445440 - 9 N2 2.175 0.379 13.731 ak 1 L1 -0.557456 - 10 C7 3.109 1.239 13.218 an 1 L1 0.212025 - 11 C8 4.416 1.283 13.700 ao 1 L1 -0.119296 - 12 N3 4.744 0.493 14.757 ap 1 L1 0.062518 - 13 C9 5.897 0.381 15.486 aq 1 L1 -0.164418 - 14 C10 5.592 -0.529 16.525 av 1 L1 0.030357 - 15 N4 4.378 -1.041 16.370 aw 1 L1 -0.518326 - 16 C11 3.837 -0.391 15.328 ax 1 L1 0.171737 - 17 C12 2.635 2.160 12.121 ay 1 L1 0.102457 - 18 C13 3.542 2.640 11.165 az 1 L1 -0.204107 - 19 C14 3.149 3.462 10.112 bb 1 L1 -0.194489 - 20 C15 1.804 3.821 10.012 bc 1 L1 0.071147 - 21 C16 1.022 4.617 9.081 bd 1 L1 -0.217284 - 22 C17 -0.268 4.593 9.538 bf 1 L1 -0.128401 - 23 N5 -0.350 3.867 10.667 bg 1 L1 -0.187354 - 24 C18 0.881 3.353 11.006 bh 1 L1 0.071373 - 25 C19 1.270 2.532 12.070 bj 1 L1 -0.256859 - 26 C20 -0.555 -0.819 14.191 bk 1 L1 -0.299348 - 27 C21 -1.943 -1.087 14.060 bl 1 L1 0.201005 - 28 O2 -2.750 -0.352 13.207 bm 1 L1 -0.351676 - 29 C22 -2.228 0.647 12.351 bn 1 L1 0.062544 - 30 H1 -5.336 -3.253 13.586 bo 1 L1 0.054453 - 31 H2 -3.788 -4.090 13.558 bp 1 L1 0.054453 - 32 H3 -4.011 -2.582 12.643 bq 1 L1 0.054453 - 33 H4 -2.198 -3.661 16.262 bs 1 L1 0.154144 - 34 H5 0.199 -3.204 16.500 bt 1 L1 0.143990 - 35 H6 1.993 -1.939 16.055 bu 1 L1 0.363005 - 36 H7 5.177 1.960 13.337 bv 1 L1 0.121213 - 37 H8 6.784 0.958 15.276 bw 1 L1 0.147325 - 38 H9 6.232 -0.806 17.348 bx 1 L1 0.146395 - 39 H10 4.583 2.347 11.227 by 1 L1 0.134120 - 40 H11 3.865 3.801 9.384 bz 1 L1 0.141528 - 41 H12 1.365 5.128 8.206 cb 1 L1 0.145399 - 42 H13 -1.163 5.053 9.138 ci 1 L1 0.149526 - 43 H14 -1.221 3.743 11.156 cj 1 L1 0.283862 - 44 H15 0.574 2.199 12.812 ck 1 L1 0.149033 - 45 H16 -0.110 -0.029 13.623 cm 1 L1 0.196482 - 46 H17 -3.048 1.073 11.770 cn 1 L1 0.056767 - 47 H18 -1.506 0.234 11.649 ct 1 L1 0.056767 - 48 H19 -1.779 1.453 12.928 cw 1 L1 0.056767 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265016/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265016/L2.frcmod deleted file mode 100644 index a44826a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/L2.frcmod +++ /dev/null @@ -1,386 +0,0 @@ -Force Field parameters of GTZLOTKHWGWBMF-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 416.100 1.373 -bd-cb 400.100 1.084 -bf-bg 354.500 1.380 -bf-ci 403.900 1.082 -bg-bh 349.500 1.384 -bg-cj 535.100 1.010 -bh-bj 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ck 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 69.800 113.510 -bc-bd-cb 46.300 124.040 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 92.700 106.990 -bd-bf-ci 47.800 128.480 -bf-bd-cb 49.000 121.760 -bf-bg-bh 69.400 113.150 -bf-bg-cj 47.100 125.500 -bg-bf-ci 61.500 120.530 -bg-bh-bj 87.200 118.340 -bh-bg-cj 47.000 125.540 -bh-bj-ck 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-cj 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ck 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 0.62100 0.01000 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265016/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265016/L2.mol2 deleted file mode 100644 index ab775a6..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/L2.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -L2 -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 aa 1 L2 0.065857 - 2 O1 -3.873 -2.362 14.715 ab 1 L2 -0.354673 - 3 C2 -2.525 -2.112 14.816 ad 1 L2 0.190169 - 4 C3 -1.747 -2.870 15.681 ae 1 L2 -0.222693 - 5 C4 -0.390 -2.611 15.814 af 1 L2 -0.223920 - 6 C5 0.221 -1.584 15.087 ah 1 L2 0.272959 - 7 N1 1.605 -1.360 15.326 ai 1 L2 -0.568971 - 8 C6 2.533 -0.440 14.764 aj 1 L2 0.445440 - 9 N2 2.175 0.379 13.731 ak 1 L2 -0.557456 - 10 C7 3.109 1.239 13.218 an 1 L2 0.212025 - 11 C8 4.416 1.283 13.700 ao 1 L2 -0.119296 - 12 N3 4.744 0.493 14.757 ap 1 L2 0.062518 - 13 C9 5.897 0.381 15.486 aq 1 L2 -0.164418 - 14 C10 5.592 -0.529 16.525 av 1 L2 0.030357 - 15 N4 4.378 -1.041 16.370 aw 1 L2 -0.518326 - 16 C11 3.837 -0.391 15.328 ax 1 L2 0.171737 - 17 C12 2.635 2.160 12.121 ay 1 L2 0.102457 - 18 C13 3.542 2.640 11.165 az 1 L2 -0.204107 - 19 C14 3.149 3.462 10.112 bb 1 L2 -0.194489 - 20 C15 1.804 3.821 10.012 bc 1 L2 0.071147 - 21 C16 1.022 4.617 9.081 bd 1 L2 -0.217284 - 22 C17 -0.268 4.593 9.538 bf 1 L2 -0.128401 - 23 N5 -0.350 3.867 10.667 bg 1 L2 -0.187354 - 24 C18 0.881 3.353 11.006 bh 1 L2 0.071373 - 25 C19 1.270 2.532 12.070 bj 1 L2 -0.256859 - 26 C20 -0.555 -0.819 14.191 bk 1 L2 -0.299348 - 27 C21 -1.943 -1.087 14.060 bl 1 L2 0.201005 - 28 O2 -2.750 -0.352 13.207 bm 1 L2 -0.351676 - 29 C22 -2.228 0.647 12.351 bn 1 L2 0.062544 - 30 H1 -5.336 -3.253 13.586 bo 1 L2 0.054453 - 31 H2 -3.788 -4.090 13.558 bp 1 L2 0.054453 - 32 H3 -4.011 -2.582 12.643 bq 1 L2 0.054453 - 33 H4 -2.198 -3.661 16.262 bs 1 L2 0.154144 - 34 H5 0.199 -3.204 16.500 bt 1 L2 0.143990 - 35 H6 1.993 -1.939 16.055 bu 1 L2 0.363005 - 36 H7 5.177 1.960 13.337 bv 1 L2 0.121213 - 37 H8 6.784 0.958 15.276 bw 1 L2 0.147325 - 38 H9 6.232 -0.806 17.348 bx 1 L2 0.146395 - 39 H10 4.583 2.347 11.227 by 1 L2 0.134120 - 40 H11 3.865 3.801 9.384 bz 1 L2 0.141528 - 41 H12 1.365 5.128 8.206 cb 1 L2 0.145399 - 42 H13 -1.163 5.053 9.138 ci 1 L2 0.149526 - 43 H14 -1.221 3.743 11.156 cj 1 L2 0.283862 - 44 H15 0.574 2.199 12.812 ck 1 L2 0.149033 - 45 H16 -0.110 -0.029 13.623 cm 1 L2 0.196482 - 46 H17 -3.048 1.073 11.770 cn 1 L2 0.056767 - 47 H18 -1.506 0.234 11.649 ct 1 L2 0.056767 - 48 H19 -1.779 1.453 12.928 cw 1 L2 0.056767 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265016/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265016/leaprc_header deleted file mode 100644 index 70e6ad7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/leaprc_header +++ /dev/null @@ -1,51 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265016/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265016/ligand.ac deleted file mode 100644 index d5b46a9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/ligand.ac +++ /dev/null @@ -1,102 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C22 N5 O2 -ATOM 1 C1 MOL 1 -4.257 -3.105 13.569 0.000000 c3 -ATOM 2 O1 MOL 1 -3.873 -2.362 14.715 0.000000 os -ATOM 3 C2 MOL 1 -2.525 -2.112 14.816 0.000000 ca -ATOM 4 C3 MOL 1 -1.747 -2.870 15.681 0.000000 ca -ATOM 5 C4 MOL 1 -0.390 -2.611 15.814 0.000000 ca -ATOM 6 C5 MOL 1 0.221 -1.584 15.087 0.000000 ca -ATOM 7 N1 MOL 1 1.605 -1.360 15.326 0.000000 nu -ATOM 8 C6 MOL 1 2.533 -0.440 14.764 0.000000 cc -ATOM 9 N2 MOL 1 2.175 0.379 13.731 0.000000 nd -ATOM 10 C7 MOL 1 3.109 1.239 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.416 1.283 13.700 0.000000 cc -ATOM 12 N3 MOL 1 4.744 0.493 14.757 0.000000 na -ATOM 13 C9 MOL 1 5.897 0.381 15.486 0.000000 cc -ATOM 14 C10 MOL 1 5.592 -0.529 16.525 0.000000 cd -ATOM 15 N4 MOL 1 4.378 -1.041 16.370 0.000000 nd -ATOM 16 C11 MOL 1 3.837 -0.391 15.328 0.000000 cc -ATOM 17 C12 MOL 1 2.635 2.160 12.121 0.000000 ca -ATOM 18 C13 MOL 1 3.542 2.640 11.165 0.000000 ca -ATOM 19 C14 MOL 1 3.149 3.462 10.112 0.000000 ca -ATOM 20 C15 MOL 1 1.804 3.821 10.012 0.000000 ca -ATOM 21 C16 MOL 1 1.022 4.617 9.081 0.000000 cc -ATOM 22 C17 MOL 1 -0.268 4.593 9.538 0.000000 cd -ATOM 23 N5 MOL 1 -0.350 3.867 10.667 0.000000 na -ATOM 24 C18 MOL 1 0.881 3.353 11.006 0.000000 ca -ATOM 25 C19 MOL 1 1.270 2.532 12.070 0.000000 ca -ATOM 26 C20 MOL 1 -0.555 -0.819 14.191 0.000000 ca -ATOM 27 C21 MOL 1 -1.943 -1.087 14.060 0.000000 ca -ATOM 28 O2 MOL 1 -2.750 -0.352 13.207 0.000000 os -ATOM 29 C22 MOL 1 -2.228 0.647 12.351 0.000000 c3 -ATOM 30 H1 MOL 1 -5.336 -3.253 13.586 0.000000 h1 -ATOM 31 H2 MOL 1 -3.788 -4.090 13.558 0.000000 h1 -ATOM 32 H3 MOL 1 -4.011 -2.582 12.643 0.000000 h1 -ATOM 33 H4 MOL 1 -2.198 -3.661 16.262 0.000000 ha -ATOM 34 H5 MOL 1 0.199 -3.204 16.500 0.000000 ha -ATOM 35 H6 MOL 1 1.993 -1.939 16.055 0.000000 hn -ATOM 36 H7 MOL 1 5.177 1.960 13.337 0.000000 h4 -ATOM 37 H8 MOL 1 6.784 0.958 15.276 0.000000 h4 -ATOM 38 H9 MOL 1 6.232 -0.806 17.348 0.000000 h4 -ATOM 39 H10 MOL 1 4.583 2.347 11.227 0.000000 ha -ATOM 40 H11 MOL 1 3.865 3.801 9.384 0.000000 ha -ATOM 41 H12 MOL 1 1.365 5.128 8.206 0.000000 ha -ATOM 42 H13 MOL 1 -1.163 5.053 9.138 0.000000 h4 -ATOM 43 H14 MOL 1 -1.221 3.743 11.156 0.000000 hn -ATOM 44 H15 MOL 1 0.574 2.199 12.812 0.000000 ha -ATOM 45 H16 MOL 1 -0.110 -0.029 13.623 0.000000 ha -ATOM 46 H17 MOL 1 -3.048 1.073 11.770 0.000000 h1 -ATOM 47 H18 MOL 1 -1.506 0.234 11.649 0.000000 h1 -ATOM 48 H19 MOL 1 -1.779 1.453 12.928 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 33 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 34 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 26 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 35 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 36 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 37 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 38 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 25 8 C12 C19 -BOND 32 18 19 8 C13 C14 -BOND 33 18 39 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 40 1 C14 H11 -BOND 36 20 21 1 C15 C16 -BOND 37 20 24 8 C15 C18 -BOND 38 21 22 2 C16 C17 -BOND 39 21 41 1 C16 H12 -BOND 40 22 23 1 C17 N5 -BOND 41 22 42 1 C17 H13 -BOND 42 23 24 1 N5 C18 -BOND 43 23 43 1 N5 H14 -BOND 44 24 25 7 C18 C19 -BOND 45 25 44 1 C19 H15 -BOND 46 26 27 7 C20 C21 -BOND 47 26 45 1 C20 H16 -BOND 48 27 28 1 C21 O2 -BOND 49 28 29 1 O2 C22 -BOND 50 29 46 1 C22 H17 -BOND 51 29 47 1 C22 H18 -BOND 52 29 48 1 C22 H19 diff --git a/atm/syk/input/forcefield/CHEMBL3265016/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265016/ligand.stxff deleted file mode 100644 index b54742d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/ligand.stxff +++ /dev/null @@ -1,158 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm cc ha harmonic 1.084 400.10 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc cd harmonic 113.510 69.800 gaff nan nan -angleterm ca cc ha harmonic 124.040 46.300 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc cd na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc ha harmonic 121.760 49.000 gaff nan nan -angleterm ca na cd harmonic 113.150 69.400 gaff nan nan -angleterm cd na hn harmonic 125.500 47.100 gaff nan nan -angleterm h4 cd na harmonic 120.530 61.500 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc cd amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc ha amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na ca amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na cd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na ca amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca cd cc ha amber 1.1 gaff nan nan -improperterm cc h4 cd na amber 1.1 gaff nan nan -improperterm ca cd na hn amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265016/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265016/vacuum.frcmod deleted file mode 100644 index a44826a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/vacuum.frcmod +++ /dev/null @@ -1,386 +0,0 @@ -Force Field parameters of GTZLOTKHWGWBMF-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 416.100 1.373 -bd-cb 400.100 1.084 -bf-bg 354.500 1.380 -bf-ci 403.900 1.082 -bg-bh 349.500 1.384 -bg-cj 535.100 1.010 -bh-bj 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ck 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 69.800 113.510 -bc-bd-cb 46.300 124.040 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 92.700 106.990 -bd-bf-ci 47.800 128.480 -bf-bd-cb 49.000 121.760 -bf-bg-bh 69.400 113.150 -bf-bg-cj 47.100 125.500 -bg-bf-ci 61.500 120.530 -bg-bh-bj 87.200 118.340 -bh-bg-cj 47.000 125.540 -bh-bj-ck 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-cj 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ck 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 0.62100 0.01000 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265016/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265016/vacuum.mol2 deleted file mode 100644 index 1c754b8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/vacuum.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 aa 1 LIG 0.065857 - 2 O1 -3.873 -2.362 14.715 ab 1 LIG -0.354673 - 3 C2 -2.525 -2.112 14.816 ad 1 LIG 0.190169 - 4 C3 -1.747 -2.870 15.681 ae 1 LIG -0.222693 - 5 C4 -0.390 -2.611 15.814 af 1 LIG -0.223920 - 6 C5 0.221 -1.584 15.087 ah 1 LIG 0.272959 - 7 N1 1.605 -1.360 15.326 ai 1 LIG -0.568971 - 8 C6 2.533 -0.440 14.764 aj 1 LIG 0.445440 - 9 N2 2.175 0.379 13.731 ak 1 LIG -0.557456 - 10 C7 3.109 1.239 13.218 an 1 LIG 0.212025 - 11 C8 4.416 1.283 13.700 ao 1 LIG -0.119296 - 12 N3 4.744 0.493 14.757 ap 1 LIG 0.062518 - 13 C9 5.897 0.381 15.486 aq 1 LIG -0.164418 - 14 C10 5.592 -0.529 16.525 av 1 LIG 0.030357 - 15 N4 4.378 -1.041 16.370 aw 1 LIG -0.518326 - 16 C11 3.837 -0.391 15.328 ax 1 LIG 0.171737 - 17 C12 2.635 2.160 12.121 ay 1 LIG 0.102457 - 18 C13 3.542 2.640 11.165 az 1 LIG -0.204107 - 19 C14 3.149 3.462 10.112 bb 1 LIG -0.194489 - 20 C15 1.804 3.821 10.012 bc 1 LIG 0.071147 - 21 C16 1.022 4.617 9.081 bd 1 LIG -0.217284 - 22 C17 -0.268 4.593 9.538 bf 1 LIG -0.128401 - 23 N5 -0.350 3.867 10.667 bg 1 LIG -0.187354 - 24 C18 0.881 3.353 11.006 bh 1 LIG 0.071373 - 25 C19 1.270 2.532 12.070 bj 1 LIG -0.256859 - 26 C20 -0.555 -0.819 14.191 bk 1 LIG -0.299348 - 27 C21 -1.943 -1.087 14.060 bl 1 LIG 0.201005 - 28 O2 -2.750 -0.352 13.207 bm 1 LIG -0.351676 - 29 C22 -2.228 0.647 12.351 bn 1 LIG 0.062544 - 30 H1 -5.336 -3.253 13.586 bo 1 LIG 0.054453 - 31 H2 -3.788 -4.090 13.558 bp 1 LIG 0.054453 - 32 H3 -4.011 -2.582 12.643 bq 1 LIG 0.054453 - 33 H4 -2.198 -3.661 16.262 bs 1 LIG 0.154144 - 34 H5 0.199 -3.204 16.500 bt 1 LIG 0.143990 - 35 H6 1.993 -1.939 16.055 bu 1 LIG 0.363005 - 36 H7 5.177 1.960 13.337 bv 1 LIG 0.121213 - 37 H8 6.784 0.958 15.276 bw 1 LIG 0.147325 - 38 H9 6.232 -0.806 17.348 bx 1 LIG 0.146395 - 39 H10 4.583 2.347 11.227 by 1 LIG 0.134120 - 40 H11 3.865 3.801 9.384 bz 1 LIG 0.141528 - 41 H12 1.365 5.128 8.206 cb 1 LIG 0.145399 - 42 H13 -1.163 5.053 9.138 ci 1 LIG 0.149526 - 43 H14 -1.221 3.743 11.156 cj 1 LIG 0.283862 - 44 H15 0.574 2.199 12.812 ck 1 LIG 0.149033 - 45 H16 -0.110 -0.029 13.623 cm 1 LIG 0.196482 - 46 H17 -3.048 1.073 11.770 cn 1 LIG 0.056767 - 47 H18 -1.506 0.234 11.649 ct 1 LIG 0.056767 - 48 H19 -1.779 1.453 12.928 cw 1 LIG 0.056767 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265016/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265016/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265016/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265016/vacuum_gaff.frcmod deleted file mode 100644 index a44826a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/vacuum_gaff.frcmod +++ /dev/null @@ -1,386 +0,0 @@ -Force Field parameters of GTZLOTKHWGWBMF-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 416.100 1.373 -bd-cb 400.100 1.084 -bf-bg 354.500 1.380 -bf-ci 403.900 1.082 -bg-bh 349.500 1.384 -bg-cj 535.100 1.010 -bh-bj 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ck 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 69.800 113.510 -bc-bd-cb 46.300 124.040 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 92.700 106.990 -bd-bf-ci 47.800 128.480 -bf-bd-cb 49.000 121.760 -bf-bg-bh 69.400 113.150 -bf-bg-cj 47.100 125.500 -bg-bf-ci 61.500 120.530 -bg-bh-bj 87.200 118.340 -bh-bg-cj 47.000 125.540 -bh-bj-ck 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-cj 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ck 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 0.62100 0.01000 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265016/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265016/vacuum_stxat.mol2 deleted file mode 100644 index d28c957..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/vacuum_stxat.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 c3 1 LIG 0.065857 - 2 O1 -3.873 -2.362 14.715 os 1 LIG -0.354673 - 3 C2 -2.525 -2.112 14.816 ca 1 LIG 0.190169 - 4 C3 -1.747 -2.870 15.681 ca 1 LIG -0.222693 - 5 C4 -0.390 -2.611 15.814 ca 1 LIG -0.223920 - 6 C5 0.221 -1.584 15.087 ca 1 LIG 0.272959 - 7 N1 1.605 -1.360 15.326 nu 1 LIG -0.568971 - 8 C6 2.533 -0.440 14.764 cc 1 LIG 0.445440 - 9 N2 2.175 0.379 13.731 nd 1 LIG -0.557456 - 10 C7 3.109 1.239 13.218 cd 1 LIG 0.212025 - 11 C8 4.416 1.283 13.700 cc 1 LIG -0.119296 - 12 N3 4.744 0.493 14.757 na 1 LIG 0.062518 - 13 C9 5.897 0.381 15.486 cc 1 LIG -0.164418 - 14 C10 5.592 -0.529 16.525 cd 1 LIG 0.030357 - 15 N4 4.378 -1.041 16.370 nd 1 LIG -0.518326 - 16 C11 3.837 -0.391 15.328 cc 1 LIG 0.171737 - 17 C12 2.635 2.160 12.121 ca 1 LIG 0.102457 - 18 C13 3.542 2.640 11.165 ca 1 LIG -0.204107 - 19 C14 3.149 3.462 10.112 ca 1 LIG -0.194489 - 20 C15 1.804 3.821 10.012 ca 1 LIG 0.071147 - 21 C16 1.022 4.617 9.081 cc 1 LIG -0.217284 - 22 C17 -0.268 4.593 9.538 cd 1 LIG -0.128401 - 23 N5 -0.350 3.867 10.667 na 1 LIG -0.187354 - 24 C18 0.881 3.353 11.006 ca 1 LIG 0.071373 - 25 C19 1.270 2.532 12.070 ca 1 LIG -0.256859 - 26 C20 -0.555 -0.819 14.191 ca 1 LIG -0.299348 - 27 C21 -1.943 -1.087 14.060 ca 1 LIG 0.201005 - 28 O2 -2.750 -0.352 13.207 os 1 LIG -0.351676 - 29 C22 -2.228 0.647 12.351 c3 1 LIG 0.062544 - 30 H1 -5.336 -3.253 13.586 h1 1 LIG 0.054453 - 31 H2 -3.788 -4.090 13.558 h1 1 LIG 0.054453 - 32 H3 -4.011 -2.582 12.643 h1 1 LIG 0.054453 - 33 H4 -2.198 -3.661 16.262 ha 1 LIG 0.154144 - 34 H5 0.199 -3.204 16.500 ha 1 LIG 0.143990 - 35 H6 1.993 -1.939 16.055 hn 1 LIG 0.363005 - 36 H7 5.177 1.960 13.337 h4 1 LIG 0.121213 - 37 H8 6.784 0.958 15.276 h4 1 LIG 0.147325 - 38 H9 6.232 -0.806 17.348 h4 1 LIG 0.146395 - 39 H10 4.583 2.347 11.227 ha 1 LIG 0.134120 - 40 H11 3.865 3.801 9.384 ha 1 LIG 0.141528 - 41 H12 1.365 5.128 8.206 ha 1 LIG 0.145399 - 42 H13 -1.163 5.053 9.138 h4 1 LIG 0.149526 - 43 H14 -1.221 3.743 11.156 hn 1 LIG 0.283862 - 44 H15 0.574 2.199 12.812 ha 1 LIG 0.149033 - 45 H16 -0.110 -0.029 13.623 ha 1 LIG 0.196482 - 46 H17 -3.048 1.073 11.770 h1 1 LIG 0.056767 - 47 H18 -1.506 0.234 11.649 h1 1 LIG 0.056767 - 48 H19 -1.779 1.453 12.928 h1 1 LIG 0.056767 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265016/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265016/vacuum_sybyl.mol2 deleted file mode 100644 index 3f77fd9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265016/vacuum_sybyl.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 C.aa 1 LIG 0.065857 - 2 O1 -3.873 -2.362 14.715 O.ab 1 LIG -0.354673 - 3 C2 -2.525 -2.112 14.816 C.ad 1 LIG 0.190169 - 4 C3 -1.747 -2.870 15.681 C.ae 1 LIG -0.222693 - 5 C4 -0.390 -2.611 15.814 C.af 1 LIG -0.223920 - 6 C5 0.221 -1.584 15.087 C.ah 1 LIG 0.272959 - 7 N1 1.605 -1.360 15.326 N.ai 1 LIG -0.568971 - 8 C6 2.533 -0.440 14.764 C.aj 1 LIG 0.445440 - 9 N2 2.175 0.379 13.731 N.ak 1 LIG -0.557456 - 10 C7 3.109 1.239 13.218 C.an 1 LIG 0.212025 - 11 C8 4.416 1.283 13.700 C.ao 1 LIG -0.119296 - 12 N3 4.744 0.493 14.757 N.ap 1 LIG 0.062518 - 13 C9 5.897 0.381 15.486 C.aq 1 LIG -0.164418 - 14 C10 5.592 -0.529 16.525 C.av 1 LIG 0.030357 - 15 N4 4.378 -1.041 16.370 N.aw 1 LIG -0.518326 - 16 C11 3.837 -0.391 15.328 C.ax 1 LIG 0.171737 - 17 C12 2.635 2.160 12.121 C.ay 1 LIG 0.102457 - 18 C13 3.542 2.640 11.165 C.az 1 LIG -0.204107 - 19 C14 3.149 3.462 10.112 C.bb 1 LIG -0.194489 - 20 C15 1.804 3.821 10.012 C.bc 1 LIG 0.071147 - 21 C16 1.022 4.617 9.081 C.bd 1 LIG -0.217284 - 22 C17 -0.268 4.593 9.538 C.bf 1 LIG -0.128401 - 23 N5 -0.350 3.867 10.667 N.bg 1 LIG -0.187354 - 24 C18 0.881 3.353 11.006 C.bh 1 LIG 0.071373 - 25 C19 1.270 2.532 12.070 C.bj 1 LIG -0.256859 - 26 C20 -0.555 -0.819 14.191 C.bk 1 LIG -0.299348 - 27 C21 -1.943 -1.087 14.060 C.bl 1 LIG 0.201005 - 28 O2 -2.750 -0.352 13.207 O.bm 1 LIG -0.351676 - 29 C22 -2.228 0.647 12.351 C.bn 1 LIG 0.062544 - 30 H1 -5.336 -3.253 13.586 H.bo 1 LIG 0.054453 - 31 H2 -3.788 -4.090 13.558 H.bp 1 LIG 0.054453 - 32 H3 -4.011 -2.582 12.643 H.bq 1 LIG 0.054453 - 33 H4 -2.198 -3.661 16.262 H.bs 1 LIG 0.154144 - 34 H5 0.199 -3.204 16.500 H.bt 1 LIG 0.143990 - 35 H6 1.993 -1.939 16.055 H.bu 1 LIG 0.363005 - 36 H7 5.177 1.960 13.337 H.bv 1 LIG 0.121213 - 37 H8 6.784 0.958 15.276 H.bw 1 LIG 0.147325 - 38 H9 6.232 -0.806 17.348 H.bx 1 LIG 0.146395 - 39 H10 4.583 2.347 11.227 H.by 1 LIG 0.134120 - 40 H11 3.865 3.801 9.384 H.bz 1 LIG 0.141528 - 41 H12 1.365 5.128 8.206 H.cb 1 LIG 0.145399 - 42 H13 -1.163 5.053 9.138 H.ci 1 LIG 0.149526 - 43 H14 -1.221 3.743 11.156 H.cj 1 LIG 0.283862 - 44 H15 0.574 2.199 12.812 H.ck 1 LIG 0.149033 - 45 H16 -0.110 -0.029 13.623 H.cm 1 LIG 0.196482 - 46 H17 -3.048 1.073 11.770 H.cn 1 LIG 0.056767 - 47 H18 -1.506 0.234 11.649 H.ct 1 LIG 0.056767 - 48 H19 -1.779 1.453 12.928 H.cw 1 LIG 0.056767 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265017/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265017/L1.frcmod deleted file mode 100644 index dff9465..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/L1.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of YRFUVUYUKBPPHG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-ci 535.100 1.010 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-cb 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-cb 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-ci 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-ci 47.000 125.540 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265017/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265017/L1.mol2 deleted file mode 100644 index ea41163..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/L1.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -L1 -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 L1 0.065422 - 2 O1 -3.873 -2.361 14.716 ab 1 L1 -0.353064 - 3 C2 -2.525 -2.111 14.817 ad 1 L1 0.191160 - 4 C3 -1.746 -2.870 15.682 ae 1 L1 -0.222527 - 5 C4 -0.390 -2.610 15.814 af 1 L1 -0.223840 - 6 C5 0.221 -1.585 15.087 ah 1 L1 0.272329 - 7 N1 1.604 -1.360 15.323 ai 1 L1 -0.566964 - 8 C6 2.536 -0.446 14.761 aj 1 L1 0.446242 - 9 N2 2.179 0.374 13.726 ak 1 L1 -0.554970 - 10 C7 3.113 1.239 13.217 an 1 L1 0.211527 - 11 C8 4.418 1.284 13.701 ao 1 L1 -0.118629 - 12 N3 4.746 0.488 14.759 ap 1 L1 0.063109 - 13 C9 5.898 0.378 15.486 aq 1 L1 -0.163875 - 14 C10 5.589 -0.525 16.528 av 1 L1 0.031072 - 15 N4 4.377 -1.043 16.373 aw 1 L1 -0.515425 - 16 C11 3.837 -0.393 15.326 ax 1 L1 0.172613 - 17 C12 2.637 2.162 12.120 ay 1 L1 0.111742 - 18 C13 3.545 2.641 11.162 az 1 L1 -0.193720 - 19 C14 3.145 3.462 10.110 bb 1 L1 -0.191929 - 20 C15 1.799 3.816 10.018 bc 1 L1 0.062528 - 21 C16 0.991 4.594 9.120 bd 1 L1 -0.012409 - 22 N5 -0.249 4.605 9.513 bf 1 L1 -0.401047 - 23 N6 -0.337 3.893 10.627 bg 1 L1 -0.021062 - 24 C17 0.885 3.361 10.995 bh 1 L1 0.071055 - 25 C18 1.273 2.541 12.063 bj 1 L1 -0.262812 - 26 C19 -0.555 -0.819 14.191 bk 1 L1 -0.299663 - 27 C20 -1.944 -1.088 14.061 bl 1 L1 0.202182 - 28 O2 -2.752 -0.355 13.206 bm 1 L1 -0.347659 - 29 C21 -2.231 0.646 12.352 bn 1 L1 0.061355 - 30 H1 -5.336 -3.252 13.586 bo 1 L1 0.054963 - 31 H2 -3.789 -4.090 13.559 bp 1 L1 0.054963 - 32 H3 -4.012 -2.581 12.643 bq 1 L1 0.054963 - 33 H4 -2.195 -3.662 16.263 bs 1 L1 0.154762 - 34 H5 0.199 -3.206 16.499 bt 1 L1 0.144039 - 35 H6 1.992 -1.936 16.054 bu 1 L1 0.364100 - 36 H7 5.180 1.962 13.341 bv 1 L1 0.119210 - 37 H8 6.785 0.952 15.276 bw 1 L1 0.148458 - 38 H9 6.231 -0.797 17.351 bx 1 L1 0.148691 - 39 H10 4.587 2.347 11.223 by 1 L1 0.156398 - 40 H11 3.855 3.806 9.382 bz 1 L1 0.145954 - 41 H12 1.302 5.115 8.235 cb 1 L1 0.151871 - 42 H13 -1.226 3.793 11.092 ci 1 L1 0.283337 - 43 H14 0.573 2.216 12.805 cj 1 L1 0.135428 - 44 H15 -0.109 -0.031 13.624 ck 1 L1 0.196039 - 45 H16 -3.050 1.073 11.770 cm 1 L1 0.058028 - 46 H17 -1.509 0.234 11.649 cn 1 L1 0.058028 - 47 H18 -1.781 1.451 12.928 ct 1 L1 0.058028 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265017/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265017/L2.frcmod deleted file mode 100644 index dff9465..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/L2.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of YRFUVUYUKBPPHG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-ci 535.100 1.010 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-cb 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-cb 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-ci 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-ci 47.000 125.540 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265017/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265017/L2.mol2 deleted file mode 100644 index 734d968..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/L2.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -L2 -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 L2 0.065422 - 2 O1 -3.873 -2.361 14.716 ab 1 L2 -0.353064 - 3 C2 -2.525 -2.111 14.817 ad 1 L2 0.191160 - 4 C3 -1.746 -2.870 15.682 ae 1 L2 -0.222527 - 5 C4 -0.390 -2.610 15.814 af 1 L2 -0.223840 - 6 C5 0.221 -1.585 15.087 ah 1 L2 0.272329 - 7 N1 1.604 -1.360 15.323 ai 1 L2 -0.566964 - 8 C6 2.536 -0.446 14.761 aj 1 L2 0.446242 - 9 N2 2.179 0.374 13.726 ak 1 L2 -0.554970 - 10 C7 3.113 1.239 13.217 an 1 L2 0.211527 - 11 C8 4.418 1.284 13.701 ao 1 L2 -0.118629 - 12 N3 4.746 0.488 14.759 ap 1 L2 0.063109 - 13 C9 5.898 0.378 15.486 aq 1 L2 -0.163875 - 14 C10 5.589 -0.525 16.528 av 1 L2 0.031072 - 15 N4 4.377 -1.043 16.373 aw 1 L2 -0.515425 - 16 C11 3.837 -0.393 15.326 ax 1 L2 0.172613 - 17 C12 2.637 2.162 12.120 ay 1 L2 0.111742 - 18 C13 3.545 2.641 11.162 az 1 L2 -0.193720 - 19 C14 3.145 3.462 10.110 bb 1 L2 -0.191929 - 20 C15 1.799 3.816 10.018 bc 1 L2 0.062528 - 21 C16 0.991 4.594 9.120 bd 1 L2 -0.012409 - 22 N5 -0.249 4.605 9.513 bf 1 L2 -0.401047 - 23 N6 -0.337 3.893 10.627 bg 1 L2 -0.021062 - 24 C17 0.885 3.361 10.995 bh 1 L2 0.071055 - 25 C18 1.273 2.541 12.063 bj 1 L2 -0.262812 - 26 C19 -0.555 -0.819 14.191 bk 1 L2 -0.299663 - 27 C20 -1.944 -1.088 14.061 bl 1 L2 0.202182 - 28 O2 -2.752 -0.355 13.206 bm 1 L2 -0.347659 - 29 C21 -2.231 0.646 12.352 bn 1 L2 0.061355 - 30 H1 -5.336 -3.252 13.586 bo 1 L2 0.054963 - 31 H2 -3.789 -4.090 13.559 bp 1 L2 0.054963 - 32 H3 -4.012 -2.581 12.643 bq 1 L2 0.054963 - 33 H4 -2.195 -3.662 16.263 bs 1 L2 0.154762 - 34 H5 0.199 -3.206 16.499 bt 1 L2 0.144039 - 35 H6 1.992 -1.936 16.054 bu 1 L2 0.364100 - 36 H7 5.180 1.962 13.341 bv 1 L2 0.119210 - 37 H8 6.785 0.952 15.276 bw 1 L2 0.148458 - 38 H9 6.231 -0.797 17.351 bx 1 L2 0.148691 - 39 H10 4.587 2.347 11.223 by 1 L2 0.156398 - 40 H11 3.855 3.806 9.382 bz 1 L2 0.145954 - 41 H12 1.302 5.115 8.235 cb 1 L2 0.151871 - 42 H13 -1.226 3.793 11.092 ci 1 L2 0.283337 - 43 H14 0.573 2.216 12.805 cj 1 L2 0.135428 - 44 H15 -0.109 -0.031 13.624 ck 1 L2 0.196039 - 45 H16 -3.050 1.073 11.770 cm 1 L2 0.058028 - 46 H17 -1.509 0.234 11.649 cn 1 L2 0.058028 - 47 H18 -1.781 1.451 12.928 ct 1 L2 0.058028 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265017/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265017/leaprc_header deleted file mode 100644 index f5c050d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/leaprc_header +++ /dev/null @@ -1,50 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265017/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265017/ligand.ac deleted file mode 100644 index ccad590..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/ligand.ac +++ /dev/null @@ -1,100 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H18 C21 N6 O2 -ATOM 1 C1 MOL 1 -4.257 -3.104 13.569 0.000000 c3 -ATOM 2 O1 MOL 1 -3.873 -2.361 14.716 0.000000 os -ATOM 3 C2 MOL 1 -2.525 -2.111 14.817 0.000000 ca -ATOM 4 C3 MOL 1 -1.746 -2.870 15.682 0.000000 ca -ATOM 5 C4 MOL 1 -0.390 -2.610 15.814 0.000000 ca -ATOM 6 C5 MOL 1 0.221 -1.585 15.087 0.000000 ca -ATOM 7 N1 MOL 1 1.604 -1.360 15.323 0.000000 nu -ATOM 8 C6 MOL 1 2.536 -0.446 14.761 0.000000 cc -ATOM 9 N2 MOL 1 2.179 0.374 13.726 0.000000 nd -ATOM 10 C7 MOL 1 3.113 1.239 13.217 0.000000 cd -ATOM 11 C8 MOL 1 4.418 1.284 13.701 0.000000 cc -ATOM 12 N3 MOL 1 4.746 0.488 14.759 0.000000 na -ATOM 13 C9 MOL 1 5.898 0.378 15.486 0.000000 cc -ATOM 14 C10 MOL 1 5.589 -0.525 16.528 0.000000 cd -ATOM 15 N4 MOL 1 4.377 -1.043 16.373 0.000000 nd -ATOM 16 C11 MOL 1 3.837 -0.393 15.326 0.000000 cc -ATOM 17 C12 MOL 1 2.637 2.162 12.120 0.000000 ca -ATOM 18 C13 MOL 1 3.545 2.641 11.162 0.000000 ca -ATOM 19 C14 MOL 1 3.145 3.462 10.110 0.000000 ca -ATOM 20 C15 MOL 1 1.799 3.816 10.018 0.000000 ca -ATOM 21 C16 MOL 1 0.991 4.594 9.120 0.000000 cc -ATOM 22 N5 MOL 1 -0.249 4.605 9.513 0.000000 nd -ATOM 23 N6 MOL 1 -0.337 3.893 10.627 0.000000 na -ATOM 24 C17 MOL 1 0.885 3.361 10.995 0.000000 ca -ATOM 25 C18 MOL 1 1.273 2.541 12.063 0.000000 ca -ATOM 26 C19 MOL 1 -0.555 -0.819 14.191 0.000000 ca -ATOM 27 C20 MOL 1 -1.944 -1.088 14.061 0.000000 ca -ATOM 28 O2 MOL 1 -2.752 -0.355 13.206 0.000000 os -ATOM 29 C21 MOL 1 -2.231 0.646 12.352 0.000000 c3 -ATOM 30 H1 MOL 1 -5.336 -3.252 13.586 0.000000 h1 -ATOM 31 H2 MOL 1 -3.789 -4.090 13.559 0.000000 h1 -ATOM 32 H3 MOL 1 -4.012 -2.581 12.643 0.000000 h1 -ATOM 33 H4 MOL 1 -2.195 -3.662 16.263 0.000000 ha -ATOM 34 H5 MOL 1 0.199 -3.206 16.499 0.000000 ha -ATOM 35 H6 MOL 1 1.992 -1.936 16.054 0.000000 hn -ATOM 36 H7 MOL 1 5.180 1.962 13.341 0.000000 h4 -ATOM 37 H8 MOL 1 6.785 0.952 15.276 0.000000 h4 -ATOM 38 H9 MOL 1 6.231 -0.797 17.351 0.000000 h4 -ATOM 39 H10 MOL 1 4.587 2.347 11.223 0.000000 ha -ATOM 40 H11 MOL 1 3.855 3.806 9.382 0.000000 ha -ATOM 41 H12 MOL 1 1.302 5.115 8.235 0.000000 h4 -ATOM 42 H13 MOL 1 -1.226 3.793 11.092 0.000000 hn -ATOM 43 H14 MOL 1 0.573 2.216 12.805 0.000000 ha -ATOM 44 H15 MOL 1 -0.109 -0.031 13.624 0.000000 ha -ATOM 45 H16 MOL 1 -3.050 1.073 11.770 0.000000 h1 -ATOM 46 H17 MOL 1 -1.509 0.234 11.649 0.000000 h1 -ATOM 47 H18 MOL 1 -1.781 1.451 12.928 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 33 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 34 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 26 8 C5 C19 -BOND 14 7 8 1 N1 C6 -BOND 15 7 35 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 36 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 37 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 38 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 25 8 C12 C18 -BOND 32 18 19 8 C13 C14 -BOND 33 18 39 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 40 1 C14 H11 -BOND 36 20 21 1 C15 C16 -BOND 37 20 24 8 C15 C17 -BOND 38 21 22 2 C16 N5 -BOND 39 21 41 1 C16 H12 -BOND 40 22 23 1 N5 N6 -BOND 41 23 24 1 N6 C17 -BOND 42 23 42 1 N6 H13 -BOND 43 24 25 7 C17 C18 -BOND 44 25 43 1 C18 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 44 1 C19 H15 -BOND 47 27 28 1 C20 O2 -BOND 48 28 29 1 O2 C21 -BOND 49 29 45 1 C21 H16 -BOND 50 29 46 1 C21 H17 -BOND 51 29 47 1 C21 H18 diff --git a/atm/syk/input/forcefield/CHEMBL3265017/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265017/ligand.stxff deleted file mode 100644 index 358c93f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/ligand.stxff +++ /dev/null @@ -1,151 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265017/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265017/vacuum.frcmod deleted file mode 100644 index dff9465..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/vacuum.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of YRFUVUYUKBPPHG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-ci 535.100 1.010 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-cb 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-cb 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-ci 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-ci 47.000 125.540 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265017/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265017/vacuum.mol2 deleted file mode 100644 index 4e2ae41..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/vacuum.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -LIG -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 LIG 0.065422 - 2 O1 -3.873 -2.361 14.716 ab 1 LIG -0.353064 - 3 C2 -2.525 -2.111 14.817 ad 1 LIG 0.191160 - 4 C3 -1.746 -2.870 15.682 ae 1 LIG -0.222527 - 5 C4 -0.390 -2.610 15.814 af 1 LIG -0.223840 - 6 C5 0.221 -1.585 15.087 ah 1 LIG 0.272329 - 7 N1 1.604 -1.360 15.323 ai 1 LIG -0.566964 - 8 C6 2.536 -0.446 14.761 aj 1 LIG 0.446242 - 9 N2 2.179 0.374 13.726 ak 1 LIG -0.554970 - 10 C7 3.113 1.239 13.217 an 1 LIG 0.211527 - 11 C8 4.418 1.284 13.701 ao 1 LIG -0.118629 - 12 N3 4.746 0.488 14.759 ap 1 LIG 0.063109 - 13 C9 5.898 0.378 15.486 aq 1 LIG -0.163875 - 14 C10 5.589 -0.525 16.528 av 1 LIG 0.031072 - 15 N4 4.377 -1.043 16.373 aw 1 LIG -0.515425 - 16 C11 3.837 -0.393 15.326 ax 1 LIG 0.172613 - 17 C12 2.637 2.162 12.120 ay 1 LIG 0.111742 - 18 C13 3.545 2.641 11.162 az 1 LIG -0.193720 - 19 C14 3.145 3.462 10.110 bb 1 LIG -0.191929 - 20 C15 1.799 3.816 10.018 bc 1 LIG 0.062528 - 21 C16 0.991 4.594 9.120 bd 1 LIG -0.012409 - 22 N5 -0.249 4.605 9.513 bf 1 LIG -0.401047 - 23 N6 -0.337 3.893 10.627 bg 1 LIG -0.021062 - 24 C17 0.885 3.361 10.995 bh 1 LIG 0.071055 - 25 C18 1.273 2.541 12.063 bj 1 LIG -0.262812 - 26 C19 -0.555 -0.819 14.191 bk 1 LIG -0.299663 - 27 C20 -1.944 -1.088 14.061 bl 1 LIG 0.202182 - 28 O2 -2.752 -0.355 13.206 bm 1 LIG -0.347659 - 29 C21 -2.231 0.646 12.352 bn 1 LIG 0.061355 - 30 H1 -5.336 -3.252 13.586 bo 1 LIG 0.054963 - 31 H2 -3.789 -4.090 13.559 bp 1 LIG 0.054963 - 32 H3 -4.012 -2.581 12.643 bq 1 LIG 0.054963 - 33 H4 -2.195 -3.662 16.263 bs 1 LIG 0.154762 - 34 H5 0.199 -3.206 16.499 bt 1 LIG 0.144039 - 35 H6 1.992 -1.936 16.054 bu 1 LIG 0.364100 - 36 H7 5.180 1.962 13.341 bv 1 LIG 0.119210 - 37 H8 6.785 0.952 15.276 bw 1 LIG 0.148458 - 38 H9 6.231 -0.797 17.351 bx 1 LIG 0.148691 - 39 H10 4.587 2.347 11.223 by 1 LIG 0.156398 - 40 H11 3.855 3.806 9.382 bz 1 LIG 0.145954 - 41 H12 1.302 5.115 8.235 cb 1 LIG 0.151871 - 42 H13 -1.226 3.793 11.092 ci 1 LIG 0.283337 - 43 H14 0.573 2.216 12.805 cj 1 LIG 0.135428 - 44 H15 -0.109 -0.031 13.624 ck 1 LIG 0.196039 - 45 H16 -3.050 1.073 11.770 cm 1 LIG 0.058028 - 46 H17 -1.509 0.234 11.649 cn 1 LIG 0.058028 - 47 H18 -1.781 1.451 12.928 ct 1 LIG 0.058028 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265017/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265017/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265017/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265017/vacuum_gaff.frcmod deleted file mode 100644 index dff9465..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/vacuum_gaff.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of YRFUVUYUKBPPHG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-cb 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-ci 535.100 1.010 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-cb 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-cb 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-ci 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-ci 47.000 125.540 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.42350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265017/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265017/vacuum_stxat.mol2 deleted file mode 100644 index 10debcd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/vacuum_stxat.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -LIG -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 c3 1 LIG 0.065422 - 2 O1 -3.873 -2.361 14.716 os 1 LIG -0.353064 - 3 C2 -2.525 -2.111 14.817 ca 1 LIG 0.191160 - 4 C3 -1.746 -2.870 15.682 ca 1 LIG -0.222527 - 5 C4 -0.390 -2.610 15.814 ca 1 LIG -0.223840 - 6 C5 0.221 -1.585 15.087 ca 1 LIG 0.272329 - 7 N1 1.604 -1.360 15.323 nu 1 LIG -0.566964 - 8 C6 2.536 -0.446 14.761 cc 1 LIG 0.446242 - 9 N2 2.179 0.374 13.726 nd 1 LIG -0.554970 - 10 C7 3.113 1.239 13.217 cd 1 LIG 0.211527 - 11 C8 4.418 1.284 13.701 cc 1 LIG -0.118629 - 12 N3 4.746 0.488 14.759 na 1 LIG 0.063109 - 13 C9 5.898 0.378 15.486 cc 1 LIG -0.163875 - 14 C10 5.589 -0.525 16.528 cd 1 LIG 0.031072 - 15 N4 4.377 -1.043 16.373 nd 1 LIG -0.515425 - 16 C11 3.837 -0.393 15.326 cc 1 LIG 0.172613 - 17 C12 2.637 2.162 12.120 ca 1 LIG 0.111742 - 18 C13 3.545 2.641 11.162 ca 1 LIG -0.193720 - 19 C14 3.145 3.462 10.110 ca 1 LIG -0.191929 - 20 C15 1.799 3.816 10.018 ca 1 LIG 0.062528 - 21 C16 0.991 4.594 9.120 cc 1 LIG -0.012409 - 22 N5 -0.249 4.605 9.513 nd 1 LIG -0.401047 - 23 N6 -0.337 3.893 10.627 na 1 LIG -0.021062 - 24 C17 0.885 3.361 10.995 ca 1 LIG 0.071055 - 25 C18 1.273 2.541 12.063 ca 1 LIG -0.262812 - 26 C19 -0.555 -0.819 14.191 ca 1 LIG -0.299663 - 27 C20 -1.944 -1.088 14.061 ca 1 LIG 0.202182 - 28 O2 -2.752 -0.355 13.206 os 1 LIG -0.347659 - 29 C21 -2.231 0.646 12.352 c3 1 LIG 0.061355 - 30 H1 -5.336 -3.252 13.586 h1 1 LIG 0.054963 - 31 H2 -3.789 -4.090 13.559 h1 1 LIG 0.054963 - 32 H3 -4.012 -2.581 12.643 h1 1 LIG 0.054963 - 33 H4 -2.195 -3.662 16.263 ha 1 LIG 0.154762 - 34 H5 0.199 -3.206 16.499 ha 1 LIG 0.144039 - 35 H6 1.992 -1.936 16.054 hn 1 LIG 0.364100 - 36 H7 5.180 1.962 13.341 h4 1 LIG 0.119210 - 37 H8 6.785 0.952 15.276 h4 1 LIG 0.148458 - 38 H9 6.231 -0.797 17.351 h4 1 LIG 0.148691 - 39 H10 4.587 2.347 11.223 ha 1 LIG 0.156398 - 40 H11 3.855 3.806 9.382 ha 1 LIG 0.145954 - 41 H12 1.302 5.115 8.235 h4 1 LIG 0.151871 - 42 H13 -1.226 3.793 11.092 hn 1 LIG 0.283337 - 43 H14 0.573 2.216 12.805 ha 1 LIG 0.135428 - 44 H15 -0.109 -0.031 13.624 ha 1 LIG 0.196039 - 45 H16 -3.050 1.073 11.770 h1 1 LIG 0.058028 - 46 H17 -1.509 0.234 11.649 h1 1 LIG 0.058028 - 47 H18 -1.781 1.451 12.928 h1 1 LIG 0.058028 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265017/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265017/vacuum_sybyl.mol2 deleted file mode 100644 index ae5421f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265017/vacuum_sybyl.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -LIG -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 C.aa 1 LIG 0.065422 - 2 O1 -3.873 -2.361 14.716 O.ab 1 LIG -0.353064 - 3 C2 -2.525 -2.111 14.817 C.ad 1 LIG 0.191160 - 4 C3 -1.746 -2.870 15.682 C.ae 1 LIG -0.222527 - 5 C4 -0.390 -2.610 15.814 C.af 1 LIG -0.223840 - 6 C5 0.221 -1.585 15.087 C.ah 1 LIG 0.272329 - 7 N1 1.604 -1.360 15.323 N.ai 1 LIG -0.566964 - 8 C6 2.536 -0.446 14.761 C.aj 1 LIG 0.446242 - 9 N2 2.179 0.374 13.726 N.ak 1 LIG -0.554970 - 10 C7 3.113 1.239 13.217 C.an 1 LIG 0.211527 - 11 C8 4.418 1.284 13.701 C.ao 1 LIG -0.118629 - 12 N3 4.746 0.488 14.759 N.ap 1 LIG 0.063109 - 13 C9 5.898 0.378 15.486 C.aq 1 LIG -0.163875 - 14 C10 5.589 -0.525 16.528 C.av 1 LIG 0.031072 - 15 N4 4.377 -1.043 16.373 N.aw 1 LIG -0.515425 - 16 C11 3.837 -0.393 15.326 C.ax 1 LIG 0.172613 - 17 C12 2.637 2.162 12.120 C.ay 1 LIG 0.111742 - 18 C13 3.545 2.641 11.162 C.az 1 LIG -0.193720 - 19 C14 3.145 3.462 10.110 C.bb 1 LIG -0.191929 - 20 C15 1.799 3.816 10.018 C.bc 1 LIG 0.062528 - 21 C16 0.991 4.594 9.120 C.bd 1 LIG -0.012409 - 22 N5 -0.249 4.605 9.513 N.bf 1 LIG -0.401047 - 23 N6 -0.337 3.893 10.627 N.bg 1 LIG -0.021062 - 24 C17 0.885 3.361 10.995 C.bh 1 LIG 0.071055 - 25 C18 1.273 2.541 12.063 C.bj 1 LIG -0.262812 - 26 C19 -0.555 -0.819 14.191 C.bk 1 LIG -0.299663 - 27 C20 -1.944 -1.088 14.061 C.bl 1 LIG 0.202182 - 28 O2 -2.752 -0.355 13.206 O.bm 1 LIG -0.347659 - 29 C21 -2.231 0.646 12.352 C.bn 1 LIG 0.061355 - 30 H1 -5.336 -3.252 13.586 H.bo 1 LIG 0.054963 - 31 H2 -3.789 -4.090 13.559 H.bp 1 LIG 0.054963 - 32 H3 -4.012 -2.581 12.643 H.bq 1 LIG 0.054963 - 33 H4 -2.195 -3.662 16.263 H.bs 1 LIG 0.154762 - 34 H5 0.199 -3.206 16.499 H.bt 1 LIG 0.144039 - 35 H6 1.992 -1.936 16.054 H.bu 1 LIG 0.364100 - 36 H7 5.180 1.962 13.341 H.bv 1 LIG 0.119210 - 37 H8 6.785 0.952 15.276 H.bw 1 LIG 0.148458 - 38 H9 6.231 -0.797 17.351 H.bx 1 LIG 0.148691 - 39 H10 4.587 2.347 11.223 H.by 1 LIG 0.156398 - 40 H11 3.855 3.806 9.382 H.bz 1 LIG 0.145954 - 41 H12 1.302 5.115 8.235 H.cb 1 LIG 0.151871 - 42 H13 -1.226 3.793 11.092 H.ci 1 LIG 0.283337 - 43 H14 0.573 2.216 12.805 H.cj 1 LIG 0.135428 - 44 H15 -0.109 -0.031 13.624 H.ck 1 LIG 0.196039 - 45 H16 -3.050 1.073 11.770 H.cm 1 LIG 0.058028 - 46 H17 -1.509 0.234 11.649 H.cn 1 LIG 0.058028 - 47 H18 -1.781 1.451 12.928 H.ct 1 LIG 0.058028 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 41 1 - 40 22 23 1 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265018/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265018/L1.frcmod deleted file mode 100644 index 158f8b7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/L1.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of JONYLZGYUFMCHI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 394.600 1.352 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bf-bg 354.500 1.380 -bf-cb 403.700 1.082 -bg-bh 349.500 1.384 -bg-ci 535.100 1.010 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.600 119.720 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 74.600 104.880 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.600 119.720 -bd-bf-bg 115.500 112.220 -bd-bf-cb 62.500 125.520 -bf-bg-bh 69.400 113.150 -bf-bg-ci 47.100 125.500 -bg-bf-cb 61.200 121.550 -bg-bh-bj 87.200 118.340 -bh-bg-ci 47.000 125.540 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bf-bg-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bd-bg-bf-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.37350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265018/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265018/L1.mol2 deleted file mode 100644 index be4cb86..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/L1.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -L1 -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 L1 0.065547 - 2 O1 -3.874 -2.360 14.716 ab 1 L1 -0.354085 - 3 C2 -2.526 -2.111 14.817 ad 1 L1 0.190610 - 4 C3 -1.746 -2.870 15.682 ae 1 L1 -0.222513 - 5 C4 -0.390 -2.610 15.814 af 1 L1 -0.223725 - 6 C5 0.221 -1.585 15.087 ah 1 L1 0.272770 - 7 N1 1.604 -1.360 15.322 ai 1 L1 -0.568016 - 8 C6 2.537 -0.447 14.759 aj 1 L1 0.445991 - 9 N2 2.182 0.372 13.724 ak 1 L1 -0.557098 - 10 C7 3.114 1.239 13.218 an 1 L1 0.212136 - 11 C8 4.419 1.284 13.703 ao 1 L1 -0.118492 - 12 N3 4.747 0.488 14.760 ap 1 L1 0.063625 - 13 C9 5.898 0.377 15.486 aq 1 L1 -0.163791 - 14 C10 5.588 -0.523 16.529 av 1 L1 0.030887 - 15 N4 4.376 -1.043 16.373 aw 1 L1 -0.516446 - 16 C11 3.837 -0.394 15.326 ax 1 L1 0.172089 - 17 C12 2.636 2.161 12.122 ay 1 L1 0.105426 - 18 C13 1.305 2.631 12.130 az 1 L1 -0.202429 - 19 C14 0.826 3.517 11.163 bb 1 L1 -0.196852 - 20 C15 1.701 3.933 10.171 bc 1 L1 0.211847 - 21 N5 1.495 4.813 9.116 bd 1 L1 -0.466999 - 22 C16 2.628 4.852 8.479 bf 1 L1 0.071077 - 23 N6 3.573 4.058 9.025 bg 1 L1 -0.199471 - 24 C17 3.031 3.447 10.132 bh 1 L1 0.068121 - 25 C18 3.526 2.554 11.086 bj 1 L1 -0.258649 - 26 C19 -0.555 -0.819 14.192 bk 1 L1 -0.299944 - 27 C20 -1.944 -1.088 14.061 bl 1 L1 0.201292 - 28 O2 -2.753 -0.356 13.205 bm 1 L1 -0.350238 - 29 C21 -2.233 0.645 12.352 bn 1 L1 0.063191 - 30 H1 -5.336 -3.252 13.587 bo 1 L1 0.054889 - 31 H2 -3.789 -4.090 13.559 bp 1 L1 0.054889 - 32 H3 -4.012 -2.581 12.644 bq 1 L1 0.054889 - 33 H4 -2.194 -3.662 16.263 bs 1 L1 0.154844 - 34 H5 0.199 -3.207 16.498 bt 1 L1 0.144492 - 35 H6 1.991 -1.934 16.053 bu 1 L1 0.363787 - 36 H7 5.181 1.963 13.342 bv 1 L1 0.122466 - 37 H8 6.786 0.948 15.276 bw 1 L1 0.148964 - 38 H9 6.229 -0.793 17.352 bx 1 L1 0.148150 - 39 H10 0.637 2.317 12.923 by 1 L1 0.142393 - 40 H11 -0.181 3.871 11.192 bz 1 L1 0.158387 - 41 H12 2.854 5.438 7.601 cb 1 L1 0.168487 - 42 H13 4.505 3.975 8.641 ci 1 L1 0.290578 - 43 H14 4.526 2.180 11.041 cj 1 L1 0.151637 - 44 H15 -0.108 -0.033 13.625 ck 1 L1 0.195914 - 45 H16 -3.051 1.073 11.770 cm 1 L1 0.056458 - 46 H17 -1.510 0.234 11.650 cn 1 L1 0.056458 - 47 H18 -1.782 1.450 12.928 ct 1 L1 0.056458 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 22 23 1 - 40 22 41 1 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265018/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265018/leaprc_header deleted file mode 100644 index 1f2e3bd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/leaprc_header +++ /dev/null @@ -1,50 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265018/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265018/ligand.ac deleted file mode 100644 index c9fecad..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/ligand.ac +++ /dev/null @@ -1,100 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H18 C21 N6 O2 -ATOM 1 C1 MOL 1 -4.257 -3.104 13.569 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.360 14.716 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.111 14.817 0.000000 ca -ATOM 4 C3 MOL 1 -1.746 -2.870 15.682 0.000000 ca -ATOM 5 C4 MOL 1 -0.390 -2.610 15.814 0.000000 ca -ATOM 6 C5 MOL 1 0.221 -1.585 15.087 0.000000 ca -ATOM 7 N1 MOL 1 1.604 -1.360 15.322 0.000000 nu -ATOM 8 C6 MOL 1 2.537 -0.447 14.759 0.000000 cc -ATOM 9 N2 MOL 1 2.182 0.372 13.724 0.000000 nd -ATOM 10 C7 MOL 1 3.114 1.239 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.419 1.284 13.703 0.000000 cc -ATOM 12 N3 MOL 1 4.747 0.488 14.760 0.000000 na -ATOM 13 C9 MOL 1 5.898 0.377 15.486 0.000000 cc -ATOM 14 C10 MOL 1 5.588 -0.523 16.529 0.000000 cd -ATOM 15 N4 MOL 1 4.376 -1.043 16.373 0.000000 nd -ATOM 16 C11 MOL 1 3.837 -0.394 15.326 0.000000 cc -ATOM 17 C12 MOL 1 2.636 2.161 12.122 0.000000 ca -ATOM 18 C13 MOL 1 1.305 2.631 12.130 0.000000 ca -ATOM 19 C14 MOL 1 0.826 3.517 11.163 0.000000 ca -ATOM 20 C15 MOL 1 1.701 3.933 10.171 0.000000 ca -ATOM 21 N5 MOL 1 1.495 4.813 9.116 0.000000 nc -ATOM 22 C16 MOL 1 2.628 4.852 8.479 0.000000 cd -ATOM 23 N6 MOL 1 3.573 4.058 9.025 0.000000 na -ATOM 24 C17 MOL 1 3.031 3.447 10.132 0.000000 ca -ATOM 25 C18 MOL 1 3.526 2.554 11.086 0.000000 ca -ATOM 26 C19 MOL 1 -0.555 -0.819 14.192 0.000000 ca -ATOM 27 C20 MOL 1 -1.944 -1.088 14.061 0.000000 ca -ATOM 28 O2 MOL 1 -2.753 -0.356 13.205 0.000000 os -ATOM 29 C21 MOL 1 -2.233 0.645 12.352 0.000000 c3 -ATOM 30 H1 MOL 1 -5.336 -3.252 13.587 0.000000 h1 -ATOM 31 H2 MOL 1 -3.789 -4.090 13.559 0.000000 h1 -ATOM 32 H3 MOL 1 -4.012 -2.581 12.644 0.000000 h1 -ATOM 33 H4 MOL 1 -2.194 -3.662 16.263 0.000000 ha -ATOM 34 H5 MOL 1 0.199 -3.207 16.498 0.000000 ha -ATOM 35 H6 MOL 1 1.991 -1.934 16.053 0.000000 hn -ATOM 36 H7 MOL 1 5.181 1.963 13.342 0.000000 h4 -ATOM 37 H8 MOL 1 6.786 0.948 15.276 0.000000 h4 -ATOM 38 H9 MOL 1 6.229 -0.793 17.352 0.000000 h4 -ATOM 39 H10 MOL 1 0.637 2.317 12.923 0.000000 ha -ATOM 40 H11 MOL 1 -0.181 3.871 11.192 0.000000 ha -ATOM 41 H12 MOL 1 2.854 5.438 7.601 0.000000 h5 -ATOM 42 H13 MOL 1 4.505 3.975 8.641 0.000000 hn -ATOM 43 H14 MOL 1 4.526 2.180 11.041 0.000000 ha -ATOM 44 H15 MOL 1 -0.108 -0.033 13.625 0.000000 ha -ATOM 45 H16 MOL 1 -3.051 1.073 11.770 0.000000 h1 -ATOM 46 H17 MOL 1 -1.510 0.234 11.650 0.000000 h1 -ATOM 47 H18 MOL 1 -1.782 1.450 12.928 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 33 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 34 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 26 8 C5 C19 -BOND 14 7 8 1 N1 C6 -BOND 15 7 35 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 36 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 37 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 38 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 25 8 C12 C18 -BOND 32 18 19 8 C13 C14 -BOND 33 18 39 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 40 1 C14 H11 -BOND 36 20 21 1 C15 N5 -BOND 37 20 24 8 C15 C17 -BOND 38 21 22 2 N5 C16 -BOND 39 22 23 1 C16 N6 -BOND 40 22 41 1 C16 H12 -BOND 41 23 24 1 N6 C17 -BOND 42 23 42 1 N6 H13 -BOND 43 24 25 7 C17 C18 -BOND 44 25 43 1 C18 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 44 1 C19 H15 -BOND 47 27 28 1 C20 O2 -BOND 48 28 29 1 O2 C21 -BOND 49 29 45 1 C21 H16 -BOND 50 29 46 1 C21 H17 -BOND 51 29 47 1 C21 H18 diff --git a/atm/syk/input/forcefield/CHEMBL3265018/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265018/ligand.stxff deleted file mode 100644 index 034d976..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/ligand.stxff +++ /dev/null @@ -1,156 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan -atomtype h5 LJ12_6 1.008 2.4473 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca nc harmonic 1.352 394.60 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan -bondterm cd na harmonic 1.380 354.50 gaff nan nan -bondterm cd h5 harmonic 1.082 403.70 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca nc harmonic 119.720 87.600 gaff nan nan -angleterm ca nc cd harmonic 104.880 74.600 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm na cd nc harmonic 112.220 115.500 gaff nan nan -angleterm h5 cd nc harmonic 125.520 62.500 gaff nan nan -angleterm ca na cd harmonic 113.150 69.400 gaff nan nan -angleterm cd na hn harmonic 125.500 47.100 gaff nan nan -angleterm h5 cd na harmonic 121.550 61.200 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm na cd nc ca amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h5 cd nc ca amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na ca ca nc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nc cd na ca amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nc cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na cd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h5 cd na ca amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h5 cd na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca nc amber 1.1 gaff nan nan -improperterm h5 na cd nc amber 1.1 gaff nan nan -improperterm ca cd na hn amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265018/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265018/vacuum.frcmod deleted file mode 100644 index 158f8b7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/vacuum.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of JONYLZGYUFMCHI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 394.600 1.352 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bf-bg 354.500 1.380 -bf-cb 403.700 1.082 -bg-bh 349.500 1.384 -bg-ci 535.100 1.010 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.600 119.720 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 74.600 104.880 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.600 119.720 -bd-bf-bg 115.500 112.220 -bd-bf-cb 62.500 125.520 -bf-bg-bh 69.400 113.150 -bf-bg-ci 47.100 125.500 -bg-bf-cb 61.200 121.550 -bg-bh-bj 87.200 118.340 -bh-bg-ci 47.000 125.540 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bf-bg-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bd-bg-bf-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.37350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265018/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265018/vacuum.mol2 deleted file mode 100644 index d42eb6f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/vacuum.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -LIG -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 LIG 0.065547 - 2 O1 -3.874 -2.360 14.716 ab 1 LIG -0.354085 - 3 C2 -2.526 -2.111 14.817 ad 1 LIG 0.190610 - 4 C3 -1.746 -2.870 15.682 ae 1 LIG -0.222513 - 5 C4 -0.390 -2.610 15.814 af 1 LIG -0.223725 - 6 C5 0.221 -1.585 15.087 ah 1 LIG 0.272770 - 7 N1 1.604 -1.360 15.322 ai 1 LIG -0.568016 - 8 C6 2.537 -0.447 14.759 aj 1 LIG 0.445991 - 9 N2 2.182 0.372 13.724 ak 1 LIG -0.557098 - 10 C7 3.114 1.239 13.218 an 1 LIG 0.212136 - 11 C8 4.419 1.284 13.703 ao 1 LIG -0.118492 - 12 N3 4.747 0.488 14.760 ap 1 LIG 0.063625 - 13 C9 5.898 0.377 15.486 aq 1 LIG -0.163791 - 14 C10 5.588 -0.523 16.529 av 1 LIG 0.030887 - 15 N4 4.376 -1.043 16.373 aw 1 LIG -0.516446 - 16 C11 3.837 -0.394 15.326 ax 1 LIG 0.172089 - 17 C12 2.636 2.161 12.122 ay 1 LIG 0.105426 - 18 C13 1.305 2.631 12.130 az 1 LIG -0.202429 - 19 C14 0.826 3.517 11.163 bb 1 LIG -0.196852 - 20 C15 1.701 3.933 10.171 bc 1 LIG 0.211847 - 21 N5 1.495 4.813 9.116 bd 1 LIG -0.466999 - 22 C16 2.628 4.852 8.479 bf 1 LIG 0.071077 - 23 N6 3.573 4.058 9.025 bg 1 LIG -0.199471 - 24 C17 3.031 3.447 10.132 bh 1 LIG 0.068121 - 25 C18 3.526 2.554 11.086 bj 1 LIG -0.258649 - 26 C19 -0.555 -0.819 14.192 bk 1 LIG -0.299944 - 27 C20 -1.944 -1.088 14.061 bl 1 LIG 0.201292 - 28 O2 -2.753 -0.356 13.205 bm 1 LIG -0.350238 - 29 C21 -2.233 0.645 12.352 bn 1 LIG 0.063191 - 30 H1 -5.336 -3.252 13.587 bo 1 LIG 0.054889 - 31 H2 -3.789 -4.090 13.559 bp 1 LIG 0.054889 - 32 H3 -4.012 -2.581 12.644 bq 1 LIG 0.054889 - 33 H4 -2.194 -3.662 16.263 bs 1 LIG 0.154844 - 34 H5 0.199 -3.207 16.498 bt 1 LIG 0.144492 - 35 H6 1.991 -1.934 16.053 bu 1 LIG 0.363787 - 36 H7 5.181 1.963 13.342 bv 1 LIG 0.122466 - 37 H8 6.786 0.948 15.276 bw 1 LIG 0.148964 - 38 H9 6.229 -0.793 17.352 bx 1 LIG 0.148150 - 39 H10 0.637 2.317 12.923 by 1 LIG 0.142393 - 40 H11 -0.181 3.871 11.192 bz 1 LIG 0.158387 - 41 H12 2.854 5.438 7.601 cb 1 LIG 0.168487 - 42 H13 4.505 3.975 8.641 ci 1 LIG 0.290578 - 43 H14 4.526 2.180 11.041 cj 1 LIG 0.151637 - 44 H15 -0.108 -0.033 13.625 ck 1 LIG 0.195914 - 45 H16 -3.051 1.073 11.770 cm 1 LIG 0.056458 - 46 H17 -1.510 0.234 11.650 cn 1 LIG 0.056458 - 47 H18 -1.782 1.450 12.928 ct 1 LIG 0.056458 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 22 23 1 - 40 22 41 1 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265018/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265018/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265018/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265018/vacuum_gaff.frcmod deleted file mode 100644 index 158f8b7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/vacuum_gaff.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of JONYLZGYUFMCHI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 394.600 1.352 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bf-bg 354.500 1.380 -bf-cb 403.700 1.082 -bg-bh 349.500 1.384 -bg-ci 535.100 1.010 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.600 119.720 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 74.600 104.880 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.600 119.720 -bd-bf-bg 115.500 112.220 -bd-bf-cb 62.500 125.520 -bf-bg-bh 69.400 113.150 -bf-bg-ci 47.100 125.500 -bg-bf-cb 61.200 121.550 -bg-bh-bj 87.200 118.340 -bh-bg-ci 47.000 125.540 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bf-bg-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bd-bg-bf-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 1.37350 0.01610 -ci 0.62100 0.01000 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265018/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265018/vacuum_stxat.mol2 deleted file mode 100644 index 308a2f4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/vacuum_stxat.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -LIG -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 c3 1 LIG 0.065547 - 2 O1 -3.874 -2.360 14.716 os 1 LIG -0.354085 - 3 C2 -2.526 -2.111 14.817 ca 1 LIG 0.190610 - 4 C3 -1.746 -2.870 15.682 ca 1 LIG -0.222513 - 5 C4 -0.390 -2.610 15.814 ca 1 LIG -0.223725 - 6 C5 0.221 -1.585 15.087 ca 1 LIG 0.272770 - 7 N1 1.604 -1.360 15.322 nu 1 LIG -0.568016 - 8 C6 2.537 -0.447 14.759 cc 1 LIG 0.445991 - 9 N2 2.182 0.372 13.724 nd 1 LIG -0.557098 - 10 C7 3.114 1.239 13.218 cd 1 LIG 0.212136 - 11 C8 4.419 1.284 13.703 cc 1 LIG -0.118492 - 12 N3 4.747 0.488 14.760 na 1 LIG 0.063625 - 13 C9 5.898 0.377 15.486 cc 1 LIG -0.163791 - 14 C10 5.588 -0.523 16.529 cd 1 LIG 0.030887 - 15 N4 4.376 -1.043 16.373 nd 1 LIG -0.516446 - 16 C11 3.837 -0.394 15.326 cc 1 LIG 0.172089 - 17 C12 2.636 2.161 12.122 ca 1 LIG 0.105426 - 18 C13 1.305 2.631 12.130 ca 1 LIG -0.202429 - 19 C14 0.826 3.517 11.163 ca 1 LIG -0.196852 - 20 C15 1.701 3.933 10.171 ca 1 LIG 0.211847 - 21 N5 1.495 4.813 9.116 nc 1 LIG -0.466999 - 22 C16 2.628 4.852 8.479 cd 1 LIG 0.071077 - 23 N6 3.573 4.058 9.025 na 1 LIG -0.199471 - 24 C17 3.031 3.447 10.132 ca 1 LIG 0.068121 - 25 C18 3.526 2.554 11.086 ca 1 LIG -0.258649 - 26 C19 -0.555 -0.819 14.192 ca 1 LIG -0.299944 - 27 C20 -1.944 -1.088 14.061 ca 1 LIG 0.201292 - 28 O2 -2.753 -0.356 13.205 os 1 LIG -0.350238 - 29 C21 -2.233 0.645 12.352 c3 1 LIG 0.063191 - 30 H1 -5.336 -3.252 13.587 h1 1 LIG 0.054889 - 31 H2 -3.789 -4.090 13.559 h1 1 LIG 0.054889 - 32 H3 -4.012 -2.581 12.644 h1 1 LIG 0.054889 - 33 H4 -2.194 -3.662 16.263 ha 1 LIG 0.154844 - 34 H5 0.199 -3.207 16.498 ha 1 LIG 0.144492 - 35 H6 1.991 -1.934 16.053 hn 1 LIG 0.363787 - 36 H7 5.181 1.963 13.342 h4 1 LIG 0.122466 - 37 H8 6.786 0.948 15.276 h4 1 LIG 0.148964 - 38 H9 6.229 -0.793 17.352 h4 1 LIG 0.148150 - 39 H10 0.637 2.317 12.923 ha 1 LIG 0.142393 - 40 H11 -0.181 3.871 11.192 ha 1 LIG 0.158387 - 41 H12 2.854 5.438 7.601 h5 1 LIG 0.168487 - 42 H13 4.505 3.975 8.641 hn 1 LIG 0.290578 - 43 H14 4.526 2.180 11.041 ha 1 LIG 0.151637 - 44 H15 -0.108 -0.033 13.625 ha 1 LIG 0.195914 - 45 H16 -3.051 1.073 11.770 h1 1 LIG 0.056458 - 46 H17 -1.510 0.234 11.650 h1 1 LIG 0.056458 - 47 H18 -1.782 1.450 12.928 h1 1 LIG 0.056458 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 22 23 1 - 40 22 41 1 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265018/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265018/vacuum_sybyl.mol2 deleted file mode 100644 index 35f0801..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265018/vacuum_sybyl.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -LIG -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 C.aa 1 LIG 0.065547 - 2 O1 -3.874 -2.360 14.716 O.ab 1 LIG -0.354085 - 3 C2 -2.526 -2.111 14.817 C.ad 1 LIG 0.190610 - 4 C3 -1.746 -2.870 15.682 C.ae 1 LIG -0.222513 - 5 C4 -0.390 -2.610 15.814 C.af 1 LIG -0.223725 - 6 C5 0.221 -1.585 15.087 C.ah 1 LIG 0.272770 - 7 N1 1.604 -1.360 15.322 N.ai 1 LIG -0.568016 - 8 C6 2.537 -0.447 14.759 C.aj 1 LIG 0.445991 - 9 N2 2.182 0.372 13.724 N.ak 1 LIG -0.557098 - 10 C7 3.114 1.239 13.218 C.an 1 LIG 0.212136 - 11 C8 4.419 1.284 13.703 C.ao 1 LIG -0.118492 - 12 N3 4.747 0.488 14.760 N.ap 1 LIG 0.063625 - 13 C9 5.898 0.377 15.486 C.aq 1 LIG -0.163791 - 14 C10 5.588 -0.523 16.529 C.av 1 LIG 0.030887 - 15 N4 4.376 -1.043 16.373 N.aw 1 LIG -0.516446 - 16 C11 3.837 -0.394 15.326 C.ax 1 LIG 0.172089 - 17 C12 2.636 2.161 12.122 C.ay 1 LIG 0.105426 - 18 C13 1.305 2.631 12.130 C.az 1 LIG -0.202429 - 19 C14 0.826 3.517 11.163 C.bb 1 LIG -0.196852 - 20 C15 1.701 3.933 10.171 C.bc 1 LIG 0.211847 - 21 N5 1.495 4.813 9.116 N.bd 1 LIG -0.466999 - 22 C16 2.628 4.852 8.479 C.bf 1 LIG 0.071077 - 23 N6 3.573 4.058 9.025 N.bg 1 LIG -0.199471 - 24 C17 3.031 3.447 10.132 C.bh 1 LIG 0.068121 - 25 C18 3.526 2.554 11.086 C.bj 1 LIG -0.258649 - 26 C19 -0.555 -0.819 14.192 C.bk 1 LIG -0.299944 - 27 C20 -1.944 -1.088 14.061 C.bl 1 LIG 0.201292 - 28 O2 -2.753 -0.356 13.205 O.bm 1 LIG -0.350238 - 29 C21 -2.233 0.645 12.352 C.bn 1 LIG 0.063191 - 30 H1 -5.336 -3.252 13.587 H.bo 1 LIG 0.054889 - 31 H2 -3.789 -4.090 13.559 H.bp 1 LIG 0.054889 - 32 H3 -4.012 -2.581 12.644 H.bq 1 LIG 0.054889 - 33 H4 -2.194 -3.662 16.263 H.bs 1 LIG 0.154844 - 34 H5 0.199 -3.207 16.498 H.bt 1 LIG 0.144492 - 35 H6 1.991 -1.934 16.053 H.bu 1 LIG 0.363787 - 36 H7 5.181 1.963 13.342 H.bv 1 LIG 0.122466 - 37 H8 6.786 0.948 15.276 H.bw 1 LIG 0.148964 - 38 H9 6.229 -0.793 17.352 H.bx 1 LIG 0.148150 - 39 H10 0.637 2.317 12.923 H.by 1 LIG 0.142393 - 40 H11 -0.181 3.871 11.192 H.bz 1 LIG 0.158387 - 41 H12 2.854 5.438 7.601 H.cb 1 LIG 0.168487 - 42 H13 4.505 3.975 8.641 H.ci 1 LIG 0.290578 - 43 H14 4.526 2.180 11.041 H.cj 1 LIG 0.151637 - 44 H15 -0.108 -0.033 13.625 H.ck 1 LIG 0.195914 - 45 H16 -3.051 1.073 11.770 H.cm 1 LIG 0.056458 - 46 H17 -1.510 0.234 11.650 H.cn 1 LIG 0.056458 - 47 H18 -1.782 1.450 12.928 H.ct 1 LIG 0.056458 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 22 23 1 - 40 22 41 1 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265019/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265019/L1.frcmod deleted file mode 100644 index 46900b2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/L1.frcmod +++ /dev/null @@ -1,367 +0,0 @@ -Force Field parameters of AMOSEBSWXWURMI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 394.600 1.352 -bc-bh 378.600 1.398 -bd-bf 374.700 1.299 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-cb 535.100 1.010 -bh-bj 378.600 1.398 -bj-ci 395.700 1.086 -bk-bl 378.600 1.398 -bk-cj 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-ck 375.900 1.097 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cj 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ci 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.600 119.720 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 92.500 108.340 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.600 119.720 -bd-bf-bg 116.900 106.240 -bf-bg-bh 85.900 117.850 -bf-bg-cb 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-cb 47.000 125.540 -bh-bj-ci 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cj 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-ck 62.400 109.780 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -ck-bn-cm 38.800 108.460 -ck-bn-cn 38.800 108.460 -cm-bn-cn 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bf-bh-bg-cb 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ci 1.100000 180.000 2.0 -ah-bl-bk-cj 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265019/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265019/L1.mol2 deleted file mode 100644 index 36ec06a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/L1.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -L1 -46 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 L1 0.065158 - 2 O1 -3.874 -2.361 14.716 ab 1 L1 -0.352423 - 3 C2 -2.526 -2.111 14.817 ad 1 L1 0.191758 - 4 C3 -1.746 -2.870 15.682 ae 1 L1 -0.222155 - 5 C4 -0.390 -2.610 15.814 af 1 L1 -0.223514 - 6 C5 0.221 -1.585 15.087 ah 1 L1 0.272069 - 7 N1 1.604 -1.359 15.321 ai 1 L1 -0.565871 - 8 C6 2.536 -0.449 14.762 aj 1 L1 0.446815 - 9 N2 2.181 0.373 13.724 ak 1 L1 -0.554934 - 10 C7 3.114 1.239 13.217 an 1 L1 0.211272 - 11 C8 4.418 1.284 13.702 ao 1 L1 -0.117789 - 12 N3 4.747 0.487 14.761 ap 1 L1 0.063686 - 13 C9 5.898 0.378 15.486 aq 1 L1 -0.163352 - 14 C10 5.588 -0.524 16.529 av 1 L1 0.031553 - 15 N4 4.376 -1.044 16.374 aw 1 L1 -0.513579 - 16 C11 3.837 -0.391 15.324 ax 1 L1 0.173023 - 17 C12 2.637 2.162 12.121 ay 1 L1 0.114120 - 18 C13 1.312 2.643 12.132 az 1 L1 -0.191540 - 19 C14 0.839 3.528 11.161 bb 1 L1 -0.195548 - 20 C15 1.720 3.929 10.165 bc 1 L1 0.207701 - 21 N5 1.542 4.786 9.115 bd 1 L1 -0.261350 - 22 N6 2.714 4.853 8.400 bf 1 L1 -0.184701 - 23 N7 3.590 4.038 9.000 bg 1 L1 -0.026498 - 24 C16 3.032 3.438 10.122 bh 1 L1 0.069569 - 25 C17 3.525 2.543 11.080 bj 1 L1 -0.265725 - 26 C18 -0.555 -0.819 14.192 bk 1 L1 -0.299517 - 27 C19 -1.944 -1.088 14.061 bl 1 L1 0.202493 - 28 O2 -2.753 -0.356 13.205 bm 1 L1 -0.346725 - 29 C20 -2.232 0.645 12.352 bn 1 L1 0.060956 - 30 H1 -5.336 -3.252 13.587 bo 1 L1 0.055348 - 31 H2 -3.789 -4.090 13.559 bp 1 L1 0.055348 - 32 H3 -4.012 -2.581 12.644 bq 1 L1 0.055348 - 33 H4 -2.194 -3.662 16.263 bs 1 L1 0.155499 - 34 H5 0.199 -3.207 16.498 bt 1 L1 0.144552 - 35 H6 1.991 -1.935 16.053 bu 1 L1 0.364846 - 36 H7 5.181 1.963 13.342 bv 1 L1 0.119457 - 37 H8 6.785 0.949 15.276 bw 1 L1 0.149616 - 38 H9 6.229 -0.794 17.352 bx 1 L1 0.150284 - 39 H10 0.644 2.338 12.928 by 1 L1 0.164017 - 40 H11 -0.166 3.894 11.190 bz 1 L1 0.162411 - 41 H12 4.524 3.930 8.626 cb 1 L1 0.290111 - 42 H13 4.524 2.159 11.032 ci 1 L1 0.138110 - 43 H14 -0.108 -0.032 13.625 cj 1 L1 0.195225 - 44 H15 -3.051 1.073 11.770 ck 1 L1 0.058292 - 45 H16 -1.510 0.234 11.650 cm 1 L1 0.058292 - 46 H17 -1.782 1.450 12.928 cn 1 L1 0.058292 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 22 23 1 - 40 23 24 1 - 41 23 41 1 - 42 24 25 2 - 43 25 42 1 - 44 26 27 2 - 45 26 43 1 - 46 27 28 1 - 47 28 29 1 - 48 29 44 1 - 49 29 45 1 - 50 29 46 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265019/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265019/L2.frcmod deleted file mode 100644 index 46900b2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/L2.frcmod +++ /dev/null @@ -1,367 +0,0 @@ -Force Field parameters of AMOSEBSWXWURMI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 394.600 1.352 -bc-bh 378.600 1.398 -bd-bf 374.700 1.299 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-cb 535.100 1.010 -bh-bj 378.600 1.398 -bj-ci 395.700 1.086 -bk-bl 378.600 1.398 -bk-cj 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-ck 375.900 1.097 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cj 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ci 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.600 119.720 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 92.500 108.340 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.600 119.720 -bd-bf-bg 116.900 106.240 -bf-bg-bh 85.900 117.850 -bf-bg-cb 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-cb 47.000 125.540 -bh-bj-ci 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cj 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-ck 62.400 109.780 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -ck-bn-cm 38.800 108.460 -ck-bn-cn 38.800 108.460 -cm-bn-cn 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bf-bh-bg-cb 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ci 1.100000 180.000 2.0 -ah-bl-bk-cj 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265019/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265019/L2.mol2 deleted file mode 100644 index 8190c7b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/L2.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -L2 -46 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 L2 0.065158 - 2 O1 -3.874 -2.361 14.716 ab 1 L2 -0.352423 - 3 C2 -2.526 -2.111 14.817 ad 1 L2 0.191758 - 4 C3 -1.746 -2.870 15.682 ae 1 L2 -0.222155 - 5 C4 -0.390 -2.610 15.814 af 1 L2 -0.223514 - 6 C5 0.221 -1.585 15.087 ah 1 L2 0.272069 - 7 N1 1.604 -1.359 15.321 ai 1 L2 -0.565871 - 8 C6 2.536 -0.449 14.762 aj 1 L2 0.446815 - 9 N2 2.181 0.373 13.724 ak 1 L2 -0.554934 - 10 C7 3.114 1.239 13.217 an 1 L2 0.211272 - 11 C8 4.418 1.284 13.702 ao 1 L2 -0.117789 - 12 N3 4.747 0.487 14.761 ap 1 L2 0.063686 - 13 C9 5.898 0.378 15.486 aq 1 L2 -0.163352 - 14 C10 5.588 -0.524 16.529 av 1 L2 0.031553 - 15 N4 4.376 -1.044 16.374 aw 1 L2 -0.513579 - 16 C11 3.837 -0.391 15.324 ax 1 L2 0.173023 - 17 C12 2.637 2.162 12.121 ay 1 L2 0.114120 - 18 C13 1.312 2.643 12.132 az 1 L2 -0.191540 - 19 C14 0.839 3.528 11.161 bb 1 L2 -0.195548 - 20 C15 1.720 3.929 10.165 bc 1 L2 0.207701 - 21 N5 1.542 4.786 9.115 bd 1 L2 -0.261350 - 22 N6 2.714 4.853 8.400 bf 1 L2 -0.184701 - 23 N7 3.590 4.038 9.000 bg 1 L2 -0.026498 - 24 C16 3.032 3.438 10.122 bh 1 L2 0.069569 - 25 C17 3.525 2.543 11.080 bj 1 L2 -0.265725 - 26 C18 -0.555 -0.819 14.192 bk 1 L2 -0.299517 - 27 C19 -1.944 -1.088 14.061 bl 1 L2 0.202493 - 28 O2 -2.753 -0.356 13.205 bm 1 L2 -0.346725 - 29 C20 -2.232 0.645 12.352 bn 1 L2 0.060956 - 30 H1 -5.336 -3.252 13.587 bo 1 L2 0.055348 - 31 H2 -3.789 -4.090 13.559 bp 1 L2 0.055348 - 32 H3 -4.012 -2.581 12.644 bq 1 L2 0.055348 - 33 H4 -2.194 -3.662 16.263 bs 1 L2 0.155499 - 34 H5 0.199 -3.207 16.498 bt 1 L2 0.144552 - 35 H6 1.991 -1.935 16.053 bu 1 L2 0.364846 - 36 H7 5.181 1.963 13.342 bv 1 L2 0.119457 - 37 H8 6.785 0.949 15.276 bw 1 L2 0.149616 - 38 H9 6.229 -0.794 17.352 bx 1 L2 0.150284 - 39 H10 0.644 2.338 12.928 by 1 L2 0.164017 - 40 H11 -0.166 3.894 11.190 bz 1 L2 0.162411 - 41 H12 4.524 3.930 8.626 cb 1 L2 0.290111 - 42 H13 4.524 2.159 11.032 ci 1 L2 0.138110 - 43 H14 -0.108 -0.032 13.625 cj 1 L2 0.195225 - 44 H15 -3.051 1.073 11.770 ck 1 L2 0.058292 - 45 H16 -1.510 0.234 11.650 cm 1 L2 0.058292 - 46 H17 -1.782 1.450 12.928 cn 1 L2 0.058292 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 22 23 1 - 40 23 24 1 - 41 23 41 1 - 42 24 25 2 - 43 25 42 1 - 44 26 27 2 - 45 26 43 1 - 46 27 28 1 - 47 28 29 1 - 48 29 44 1 - 49 29 45 1 - 50 29 46 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265019/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265019/leaprc_header deleted file mode 100644 index e2aeb73..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/leaprc_header +++ /dev/null @@ -1,49 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp2" } - { "bf" "N" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265019/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265019/ligand.ac deleted file mode 100644 index 935e93f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/ligand.ac +++ /dev/null @@ -1,98 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H17 C20 N7 O2 -ATOM 1 C1 MOL 1 -4.257 -3.104 13.569 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.361 14.716 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.111 14.817 0.000000 ca -ATOM 4 C3 MOL 1 -1.746 -2.870 15.682 0.000000 ca -ATOM 5 C4 MOL 1 -0.390 -2.610 15.814 0.000000 ca -ATOM 6 C5 MOL 1 0.221 -1.585 15.087 0.000000 ca -ATOM 7 N1 MOL 1 1.604 -1.359 15.321 0.000000 nu -ATOM 8 C6 MOL 1 2.536 -0.449 14.762 0.000000 cc -ATOM 9 N2 MOL 1 2.181 0.373 13.724 0.000000 nd -ATOM 10 C7 MOL 1 3.114 1.239 13.217 0.000000 cd -ATOM 11 C8 MOL 1 4.418 1.284 13.702 0.000000 cc -ATOM 12 N3 MOL 1 4.747 0.487 14.761 0.000000 na -ATOM 13 C9 MOL 1 5.898 0.378 15.486 0.000000 cc -ATOM 14 C10 MOL 1 5.588 -0.524 16.529 0.000000 cd -ATOM 15 N4 MOL 1 4.376 -1.044 16.374 0.000000 nd -ATOM 16 C11 MOL 1 3.837 -0.391 15.324 0.000000 cc -ATOM 17 C12 MOL 1 2.637 2.162 12.121 0.000000 ca -ATOM 18 C13 MOL 1 1.312 2.643 12.132 0.000000 ca -ATOM 19 C14 MOL 1 0.839 3.528 11.161 0.000000 ca -ATOM 20 C15 MOL 1 1.720 3.929 10.165 0.000000 ca -ATOM 21 N5 MOL 1 1.542 4.786 9.115 0.000000 nc -ATOM 22 N6 MOL 1 2.714 4.853 8.400 0.000000 nd -ATOM 23 N7 MOL 1 3.590 4.038 9.000 0.000000 na -ATOM 24 C16 MOL 1 3.032 3.438 10.122 0.000000 ca -ATOM 25 C17 MOL 1 3.525 2.543 11.080 0.000000 ca -ATOM 26 C18 MOL 1 -0.555 -0.819 14.192 0.000000 ca -ATOM 27 C19 MOL 1 -1.944 -1.088 14.061 0.000000 ca -ATOM 28 O2 MOL 1 -2.753 -0.356 13.205 0.000000 os -ATOM 29 C20 MOL 1 -2.232 0.645 12.352 0.000000 c3 -ATOM 30 H1 MOL 1 -5.336 -3.252 13.587 0.000000 h1 -ATOM 31 H2 MOL 1 -3.789 -4.090 13.559 0.000000 h1 -ATOM 32 H3 MOL 1 -4.012 -2.581 12.644 0.000000 h1 -ATOM 33 H4 MOL 1 -2.194 -3.662 16.263 0.000000 ha -ATOM 34 H5 MOL 1 0.199 -3.207 16.498 0.000000 ha -ATOM 35 H6 MOL 1 1.991 -1.935 16.053 0.000000 hn -ATOM 36 H7 MOL 1 5.181 1.963 13.342 0.000000 h4 -ATOM 37 H8 MOL 1 6.785 0.949 15.276 0.000000 h4 -ATOM 38 H9 MOL 1 6.229 -0.794 17.352 0.000000 h4 -ATOM 39 H10 MOL 1 0.644 2.338 12.928 0.000000 ha -ATOM 40 H11 MOL 1 -0.166 3.894 11.190 0.000000 ha -ATOM 41 H12 MOL 1 4.524 3.930 8.626 0.000000 hn -ATOM 42 H13 MOL 1 4.524 2.159 11.032 0.000000 ha -ATOM 43 H14 MOL 1 -0.108 -0.032 13.625 0.000000 ha -ATOM 44 H15 MOL 1 -3.051 1.073 11.770 0.000000 h1 -ATOM 45 H16 MOL 1 -1.510 0.234 11.650 0.000000 h1 -ATOM 46 H17 MOL 1 -1.782 1.450 12.928 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C19 -BOND 8 4 5 8 C3 C4 -BOND 9 4 33 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 34 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 26 8 C5 C18 -BOND 14 7 8 1 N1 C6 -BOND 15 7 35 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 36 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 37 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 38 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 25 8 C12 C17 -BOND 32 18 19 8 C13 C14 -BOND 33 18 39 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 40 1 C14 H11 -BOND 36 20 21 1 C15 N5 -BOND 37 20 24 8 C15 C16 -BOND 38 21 22 2 N5 N6 -BOND 39 22 23 1 N6 N7 -BOND 40 23 24 1 N7 C16 -BOND 41 23 41 1 N7 H12 -BOND 42 24 25 7 C16 C17 -BOND 43 25 42 1 C17 H13 -BOND 44 26 27 7 C18 C19 -BOND 45 26 43 1 C18 H14 -BOND 46 27 28 1 C19 O2 -BOND 47 28 29 1 O2 C20 -BOND 48 29 44 1 C20 H15 -BOND 49 29 45 1 C20 H16 -BOND 50 29 46 1 C20 H17 diff --git a/atm/syk/input/forcefield/CHEMBL3265019/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265019/ligand.stxff deleted file mode 100644 index b9b54c7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/ligand.stxff +++ /dev/null @@ -1,148 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca nc harmonic 1.352 394.60 gaff nan nan -bondterm nc nd harmonic 1.299 374.70 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca nc harmonic 119.720 87.600 gaff nan nan -angleterm ca nc nd harmonic 108.340 92.500 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm na nd nc harmonic 106.240 116.900 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nc nd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca nc nd na amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na ca ca nc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd nc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd nc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca nc amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265019/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265019/vacuum.frcmod deleted file mode 100644 index 46900b2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/vacuum.frcmod +++ /dev/null @@ -1,367 +0,0 @@ -Force Field parameters of AMOSEBSWXWURMI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 394.600 1.352 -bc-bh 378.600 1.398 -bd-bf 374.700 1.299 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-cb 535.100 1.010 -bh-bj 378.600 1.398 -bj-ci 395.700 1.086 -bk-bl 378.600 1.398 -bk-cj 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-ck 375.900 1.097 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cj 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ci 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.600 119.720 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 92.500 108.340 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.600 119.720 -bd-bf-bg 116.900 106.240 -bf-bg-bh 85.900 117.850 -bf-bg-cb 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-cb 47.000 125.540 -bh-bj-ci 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cj 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-ck 62.400 109.780 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -ck-bn-cm 38.800 108.460 -ck-bn-cn 38.800 108.460 -cm-bn-cn 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bf-bh-bg-cb 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ci 1.100000 180.000 2.0 -ah-bl-bk-cj 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265019/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265019/vacuum.mol2 deleted file mode 100644 index 88c8579..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/vacuum.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -LIG -46 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 LIG 0.065158 - 2 O1 -3.874 -2.361 14.716 ab 1 LIG -0.352423 - 3 C2 -2.526 -2.111 14.817 ad 1 LIG 0.191758 - 4 C3 -1.746 -2.870 15.682 ae 1 LIG -0.222155 - 5 C4 -0.390 -2.610 15.814 af 1 LIG -0.223514 - 6 C5 0.221 -1.585 15.087 ah 1 LIG 0.272069 - 7 N1 1.604 -1.359 15.321 ai 1 LIG -0.565871 - 8 C6 2.536 -0.449 14.762 aj 1 LIG 0.446815 - 9 N2 2.181 0.373 13.724 ak 1 LIG -0.554934 - 10 C7 3.114 1.239 13.217 an 1 LIG 0.211272 - 11 C8 4.418 1.284 13.702 ao 1 LIG -0.117789 - 12 N3 4.747 0.487 14.761 ap 1 LIG 0.063686 - 13 C9 5.898 0.378 15.486 aq 1 LIG -0.163352 - 14 C10 5.588 -0.524 16.529 av 1 LIG 0.031553 - 15 N4 4.376 -1.044 16.374 aw 1 LIG -0.513579 - 16 C11 3.837 -0.391 15.324 ax 1 LIG 0.173023 - 17 C12 2.637 2.162 12.121 ay 1 LIG 0.114120 - 18 C13 1.312 2.643 12.132 az 1 LIG -0.191540 - 19 C14 0.839 3.528 11.161 bb 1 LIG -0.195548 - 20 C15 1.720 3.929 10.165 bc 1 LIG 0.207701 - 21 N5 1.542 4.786 9.115 bd 1 LIG -0.261350 - 22 N6 2.714 4.853 8.400 bf 1 LIG -0.184701 - 23 N7 3.590 4.038 9.000 bg 1 LIG -0.026498 - 24 C16 3.032 3.438 10.122 bh 1 LIG 0.069569 - 25 C17 3.525 2.543 11.080 bj 1 LIG -0.265725 - 26 C18 -0.555 -0.819 14.192 bk 1 LIG -0.299517 - 27 C19 -1.944 -1.088 14.061 bl 1 LIG 0.202493 - 28 O2 -2.753 -0.356 13.205 bm 1 LIG -0.346725 - 29 C20 -2.232 0.645 12.352 bn 1 LIG 0.060956 - 30 H1 -5.336 -3.252 13.587 bo 1 LIG 0.055348 - 31 H2 -3.789 -4.090 13.559 bp 1 LIG 0.055348 - 32 H3 -4.012 -2.581 12.644 bq 1 LIG 0.055348 - 33 H4 -2.194 -3.662 16.263 bs 1 LIG 0.155499 - 34 H5 0.199 -3.207 16.498 bt 1 LIG 0.144552 - 35 H6 1.991 -1.935 16.053 bu 1 LIG 0.364846 - 36 H7 5.181 1.963 13.342 bv 1 LIG 0.119457 - 37 H8 6.785 0.949 15.276 bw 1 LIG 0.149616 - 38 H9 6.229 -0.794 17.352 bx 1 LIG 0.150284 - 39 H10 0.644 2.338 12.928 by 1 LIG 0.164017 - 40 H11 -0.166 3.894 11.190 bz 1 LIG 0.162411 - 41 H12 4.524 3.930 8.626 cb 1 LIG 0.290111 - 42 H13 4.524 2.159 11.032 ci 1 LIG 0.138110 - 43 H14 -0.108 -0.032 13.625 cj 1 LIG 0.195225 - 44 H15 -3.051 1.073 11.770 ck 1 LIG 0.058292 - 45 H16 -1.510 0.234 11.650 cm 1 LIG 0.058292 - 46 H17 -1.782 1.450 12.928 cn 1 LIG 0.058292 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 22 23 1 - 40 23 24 1 - 41 23 41 1 - 42 24 25 2 - 43 25 42 1 - 44 26 27 2 - 45 26 43 1 - 46 27 28 1 - 47 28 29 1 - 48 29 44 1 - 49 29 45 1 - 50 29 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265019/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265019/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265019/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265019/vacuum_gaff.frcmod deleted file mode 100644 index 46900b2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/vacuum_gaff.frcmod +++ /dev/null @@ -1,367 +0,0 @@ -Force Field parameters of AMOSEBSWXWURMI-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 394.600 1.352 -bc-bh 378.600 1.398 -bd-bf 374.700 1.299 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-cb 535.100 1.010 -bh-bj 378.600 1.398 -bj-ci 395.700 1.086 -bk-bl 378.600 1.398 -bk-cj 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-ck 375.900 1.097 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cj 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ci 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.600 119.720 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 92.500 108.340 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.600 119.720 -bd-bf-bg 116.900 106.240 -bf-bg-bh 85.900 117.850 -bf-bg-cb 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-cb 47.000 125.540 -bh-bj-ci 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cj 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-ck 62.400 109.780 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -ck-bn-cm 38.800 108.460 -ck-bn-cn 38.800 108.460 -cm-bn-cn 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bf-bh-bg-cb 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ci 1.100000 180.000 2.0 -ah-bl-bk-cj 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265019/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265019/vacuum_stxat.mol2 deleted file mode 100644 index a97df34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/vacuum_stxat.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -LIG -46 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 c3 1 LIG 0.065158 - 2 O1 -3.874 -2.361 14.716 os 1 LIG -0.352423 - 3 C2 -2.526 -2.111 14.817 ca 1 LIG 0.191758 - 4 C3 -1.746 -2.870 15.682 ca 1 LIG -0.222155 - 5 C4 -0.390 -2.610 15.814 ca 1 LIG -0.223514 - 6 C5 0.221 -1.585 15.087 ca 1 LIG 0.272069 - 7 N1 1.604 -1.359 15.321 nu 1 LIG -0.565871 - 8 C6 2.536 -0.449 14.762 cc 1 LIG 0.446815 - 9 N2 2.181 0.373 13.724 nd 1 LIG -0.554934 - 10 C7 3.114 1.239 13.217 cd 1 LIG 0.211272 - 11 C8 4.418 1.284 13.702 cc 1 LIG -0.117789 - 12 N3 4.747 0.487 14.761 na 1 LIG 0.063686 - 13 C9 5.898 0.378 15.486 cc 1 LIG -0.163352 - 14 C10 5.588 -0.524 16.529 cd 1 LIG 0.031553 - 15 N4 4.376 -1.044 16.374 nd 1 LIG -0.513579 - 16 C11 3.837 -0.391 15.324 cc 1 LIG 0.173023 - 17 C12 2.637 2.162 12.121 ca 1 LIG 0.114120 - 18 C13 1.312 2.643 12.132 ca 1 LIG -0.191540 - 19 C14 0.839 3.528 11.161 ca 1 LIG -0.195548 - 20 C15 1.720 3.929 10.165 ca 1 LIG 0.207701 - 21 N5 1.542 4.786 9.115 nc 1 LIG -0.261350 - 22 N6 2.714 4.853 8.400 nd 1 LIG -0.184701 - 23 N7 3.590 4.038 9.000 na 1 LIG -0.026498 - 24 C16 3.032 3.438 10.122 ca 1 LIG 0.069569 - 25 C17 3.525 2.543 11.080 ca 1 LIG -0.265725 - 26 C18 -0.555 -0.819 14.192 ca 1 LIG -0.299517 - 27 C19 -1.944 -1.088 14.061 ca 1 LIG 0.202493 - 28 O2 -2.753 -0.356 13.205 os 1 LIG -0.346725 - 29 C20 -2.232 0.645 12.352 c3 1 LIG 0.060956 - 30 H1 -5.336 -3.252 13.587 h1 1 LIG 0.055348 - 31 H2 -3.789 -4.090 13.559 h1 1 LIG 0.055348 - 32 H3 -4.012 -2.581 12.644 h1 1 LIG 0.055348 - 33 H4 -2.194 -3.662 16.263 ha 1 LIG 0.155499 - 34 H5 0.199 -3.207 16.498 ha 1 LIG 0.144552 - 35 H6 1.991 -1.935 16.053 hn 1 LIG 0.364846 - 36 H7 5.181 1.963 13.342 h4 1 LIG 0.119457 - 37 H8 6.785 0.949 15.276 h4 1 LIG 0.149616 - 38 H9 6.229 -0.794 17.352 h4 1 LIG 0.150284 - 39 H10 0.644 2.338 12.928 ha 1 LIG 0.164017 - 40 H11 -0.166 3.894 11.190 ha 1 LIG 0.162411 - 41 H12 4.524 3.930 8.626 hn 1 LIG 0.290111 - 42 H13 4.524 2.159 11.032 ha 1 LIG 0.138110 - 43 H14 -0.108 -0.032 13.625 ha 1 LIG 0.195225 - 44 H15 -3.051 1.073 11.770 h1 1 LIG 0.058292 - 45 H16 -1.510 0.234 11.650 h1 1 LIG 0.058292 - 46 H17 -1.782 1.450 12.928 h1 1 LIG 0.058292 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 22 23 1 - 40 23 24 1 - 41 23 41 1 - 42 24 25 2 - 43 25 42 1 - 44 26 27 2 - 45 26 43 1 - 46 27 28 1 - 47 28 29 1 - 48 29 44 1 - 49 29 45 1 - 50 29 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265019/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265019/vacuum_sybyl.mol2 deleted file mode 100644 index ab0e5ad..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265019/vacuum_sybyl.mol2 +++ /dev/null @@ -1,105 +0,0 @@ -@MOLECULE -LIG -46 50 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 C.aa 1 LIG 0.065158 - 2 O1 -3.874 -2.361 14.716 O.ab 1 LIG -0.352423 - 3 C2 -2.526 -2.111 14.817 C.ad 1 LIG 0.191758 - 4 C3 -1.746 -2.870 15.682 C.ae 1 LIG -0.222155 - 5 C4 -0.390 -2.610 15.814 C.af 1 LIG -0.223514 - 6 C5 0.221 -1.585 15.087 C.ah 1 LIG 0.272069 - 7 N1 1.604 -1.359 15.321 N.ai 1 LIG -0.565871 - 8 C6 2.536 -0.449 14.762 C.aj 1 LIG 0.446815 - 9 N2 2.181 0.373 13.724 N.ak 1 LIG -0.554934 - 10 C7 3.114 1.239 13.217 C.an 1 LIG 0.211272 - 11 C8 4.418 1.284 13.702 C.ao 1 LIG -0.117789 - 12 N3 4.747 0.487 14.761 N.ap 1 LIG 0.063686 - 13 C9 5.898 0.378 15.486 C.aq 1 LIG -0.163352 - 14 C10 5.588 -0.524 16.529 C.av 1 LIG 0.031553 - 15 N4 4.376 -1.044 16.374 N.aw 1 LIG -0.513579 - 16 C11 3.837 -0.391 15.324 C.ax 1 LIG 0.173023 - 17 C12 2.637 2.162 12.121 C.ay 1 LIG 0.114120 - 18 C13 1.312 2.643 12.132 C.az 1 LIG -0.191540 - 19 C14 0.839 3.528 11.161 C.bb 1 LIG -0.195548 - 20 C15 1.720 3.929 10.165 C.bc 1 LIG 0.207701 - 21 N5 1.542 4.786 9.115 N.bd 1 LIG -0.261350 - 22 N6 2.714 4.853 8.400 N.bf 1 LIG -0.184701 - 23 N7 3.590 4.038 9.000 N.bg 1 LIG -0.026498 - 24 C16 3.032 3.438 10.122 C.bh 1 LIG 0.069569 - 25 C17 3.525 2.543 11.080 C.bj 1 LIG -0.265725 - 26 C18 -0.555 -0.819 14.192 C.bk 1 LIG -0.299517 - 27 C19 -1.944 -1.088 14.061 C.bl 1 LIG 0.202493 - 28 O2 -2.753 -0.356 13.205 O.bm 1 LIG -0.346725 - 29 C20 -2.232 0.645 12.352 C.bn 1 LIG 0.060956 - 30 H1 -5.336 -3.252 13.587 H.bo 1 LIG 0.055348 - 31 H2 -3.789 -4.090 13.559 H.bp 1 LIG 0.055348 - 32 H3 -4.012 -2.581 12.644 H.bq 1 LIG 0.055348 - 33 H4 -2.194 -3.662 16.263 H.bs 1 LIG 0.155499 - 34 H5 0.199 -3.207 16.498 H.bt 1 LIG 0.144552 - 35 H6 1.991 -1.935 16.053 H.bu 1 LIG 0.364846 - 36 H7 5.181 1.963 13.342 H.bv 1 LIG 0.119457 - 37 H8 6.785 0.949 15.276 H.bw 1 LIG 0.149616 - 38 H9 6.229 -0.794 17.352 H.bx 1 LIG 0.150284 - 39 H10 0.644 2.338 12.928 H.by 1 LIG 0.164017 - 40 H11 -0.166 3.894 11.190 H.bz 1 LIG 0.162411 - 41 H12 4.524 3.930 8.626 H.cb 1 LIG 0.290111 - 42 H13 4.524 2.159 11.032 H.ci 1 LIG 0.138110 - 43 H14 -0.108 -0.032 13.625 H.cj 1 LIG 0.195225 - 44 H15 -3.051 1.073 11.770 H.ck 1 LIG 0.058292 - 45 H16 -1.510 0.234 11.650 H.cm 1 LIG 0.058292 - 46 H17 -1.782 1.450 12.928 H.cn 1 LIG 0.058292 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 22 23 1 - 40 23 24 1 - 41 23 41 1 - 42 24 25 2 - 43 25 42 1 - 44 26 27 2 - 45 26 43 1 - 46 27 28 1 - 47 28 29 1 - 48 29 44 1 - 49 29 45 1 - 50 29 46 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265020/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265020/L1.frcmod deleted file mode 100644 index fa56cca..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/L1.frcmod +++ /dev/null @@ -1,386 +0,0 @@ -Force Field parameters of YVIQHDMCBLUPEG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 349.500 1.384 -bc-bh 378.600 1.398 -bd-bf 354.500 1.380 -bd-cb 535.100 1.010 -bf-bg 416.100 1.373 -bf-ci 403.900 1.082 -bg-bh 308.200 1.456 -bg-cj 400.100 1.084 -bh-bj 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ck 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.200 118.340 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 69.400 113.150 -bc-bd-cb 47.000 125.540 -bc-bh-bg 67.100 120.790 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.200 118.340 -bd-bf-bg 92.700 106.990 -bd-bf-ci 61.500 120.530 -bf-bd-cb 47.100 125.500 -bf-bg-bh 69.800 113.510 -bf-bg-cj 49.000 121.760 -bg-bf-ci 47.800 128.480 -bg-bh-bj 67.100 120.790 -bh-bg-cj 46.300 124.040 -bh-bj-ck 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.603000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.603000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-cj 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ck 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265020/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265020/L1.mol2 deleted file mode 100644 index 830dcec..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/L1.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -L1 -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 L1 0.066005 - 2 O1 -3.874 -2.360 14.716 ab 1 L1 -0.354953 - 3 C2 -2.526 -2.111 14.817 ad 1 L1 0.190091 - 4 C3 -1.746 -2.870 15.682 ae 1 L1 -0.222744 - 5 C4 -0.390 -2.610 15.814 af 1 L1 -0.224380 - 6 C5 0.220 -1.585 15.086 ah 1 L1 0.272853 - 7 N1 1.604 -1.360 15.320 ai 1 L1 -0.568671 - 8 C6 2.538 -0.446 14.759 aj 1 L1 0.445292 - 9 N2 2.184 0.371 13.722 ak 1 L1 -0.556100 - 10 C7 3.117 1.239 13.217 an 1 L1 0.211918 - 11 C8 4.420 1.285 13.704 ao 1 L1 -0.119941 - 12 N3 4.747 0.489 14.761 ap 1 L1 0.062520 - 13 C9 5.898 0.376 15.487 aq 1 L1 -0.164648 - 14 C10 5.586 -0.522 16.530 av 1 L1 0.030192 - 15 N4 4.375 -1.042 16.374 aw 1 L1 -0.518622 - 16 C11 3.837 -0.392 15.326 ax 1 L1 0.171766 - 17 C12 2.644 2.163 12.117 ay 1 L1 0.099705 - 18 C13 3.548 2.641 11.160 az 1 L1 -0.193122 - 19 C14 3.157 3.468 10.098 bb 1 L1 -0.208510 - 20 C15 1.809 3.808 10.026 bc 1 L1 0.071676 - 21 N5 1.113 4.568 9.116 bd 1 L1 -0.186653 - 22 C16 -0.196 4.637 9.444 bf 1 L1 -0.129410 - 23 C17 -0.423 3.925 10.608 bg 1 L1 -0.217412 - 24 C18 0.858 3.361 11.005 bh 1 L1 0.072302 - 25 C19 1.292 2.545 12.056 bj 1 L1 -0.251361 - 26 C20 -0.555 -0.819 14.192 bk 1 L1 -0.299859 - 27 C21 -1.945 -1.089 14.062 bl 1 L1 0.201674 - 28 O2 -2.754 -0.357 13.205 bm 1 L1 -0.349220 - 29 C22 -2.234 0.644 12.352 bn 1 L1 0.061424 - 30 H1 -5.336 -3.252 13.587 bo 1 L1 0.054193 - 31 H2 -3.789 -4.090 13.559 bp 1 L1 0.054193 - 32 H3 -4.013 -2.580 12.644 bq 1 L1 0.054193 - 33 H4 -2.192 -3.663 16.263 bs 1 L1 0.153624 - 34 H5 0.199 -3.208 16.498 bt 1 L1 0.143263 - 35 H6 1.990 -1.933 16.052 bu 1 L1 0.362930 - 36 H7 5.182 1.964 13.344 bv 1 L1 0.119871 - 37 H8 6.786 0.946 15.276 bw 1 L1 0.146785 - 38 H9 6.227 -0.789 17.353 bx 1 L1 0.145953 - 39 H10 4.588 2.344 11.226 by 1 L1 0.153144 - 40 H11 3.857 3.812 9.374 bz 1 L1 0.135523 - 41 H12 1.489 5.031 8.296 cb 1 L1 0.281906 - 42 H13 -0.881 5.205 8.810 ci 1 L1 0.148689 - 43 H14 -1.369 3.809 11.111 cj 1 L1 0.145092 - 44 H15 0.601 2.218 12.804 ck 1 L1 0.138292 - 45 H16 -0.108 -0.034 13.626 cm 1 L1 0.197361 - 46 H17 -3.051 1.073 11.770 cn 1 L1 0.057726 - 47 H18 -1.511 0.234 11.650 ct 1 L1 0.057726 - 48 H19 -1.782 1.450 12.928 cw 1 L1 0.057726 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 41 1 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265020/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265020/L2.frcmod deleted file mode 100644 index fa56cca..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/L2.frcmod +++ /dev/null @@ -1,386 +0,0 @@ -Force Field parameters of YVIQHDMCBLUPEG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 349.500 1.384 -bc-bh 378.600 1.398 -bd-bf 354.500 1.380 -bd-cb 535.100 1.010 -bf-bg 416.100 1.373 -bf-ci 403.900 1.082 -bg-bh 308.200 1.456 -bg-cj 400.100 1.084 -bh-bj 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ck 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.200 118.340 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 69.400 113.150 -bc-bd-cb 47.000 125.540 -bc-bh-bg 67.100 120.790 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.200 118.340 -bd-bf-bg 92.700 106.990 -bd-bf-ci 61.500 120.530 -bf-bd-cb 47.100 125.500 -bf-bg-bh 69.800 113.510 -bf-bg-cj 49.000 121.760 -bg-bf-ci 47.800 128.480 -bg-bh-bj 67.100 120.790 -bh-bg-cj 46.300 124.040 -bh-bj-ck 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.603000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.603000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-cj 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ck 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265020/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265020/L2.mol2 deleted file mode 100644 index 4f4a76b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/L2.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -L2 -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 L2 0.066005 - 2 O1 -3.874 -2.360 14.716 ab 1 L2 -0.354953 - 3 C2 -2.526 -2.111 14.817 ad 1 L2 0.190091 - 4 C3 -1.746 -2.870 15.682 ae 1 L2 -0.222744 - 5 C4 -0.390 -2.610 15.814 af 1 L2 -0.224380 - 6 C5 0.220 -1.585 15.086 ah 1 L2 0.272853 - 7 N1 1.604 -1.360 15.320 ai 1 L2 -0.568671 - 8 C6 2.538 -0.446 14.759 aj 1 L2 0.445292 - 9 N2 2.184 0.371 13.722 ak 1 L2 -0.556100 - 10 C7 3.117 1.239 13.217 an 1 L2 0.211918 - 11 C8 4.420 1.285 13.704 ao 1 L2 -0.119941 - 12 N3 4.747 0.489 14.761 ap 1 L2 0.062520 - 13 C9 5.898 0.376 15.487 aq 1 L2 -0.164648 - 14 C10 5.586 -0.522 16.530 av 1 L2 0.030192 - 15 N4 4.375 -1.042 16.374 aw 1 L2 -0.518622 - 16 C11 3.837 -0.392 15.326 ax 1 L2 0.171766 - 17 C12 2.644 2.163 12.117 ay 1 L2 0.099705 - 18 C13 3.548 2.641 11.160 az 1 L2 -0.193122 - 19 C14 3.157 3.468 10.098 bb 1 L2 -0.208510 - 20 C15 1.809 3.808 10.026 bc 1 L2 0.071676 - 21 N5 1.113 4.568 9.116 bd 1 L2 -0.186653 - 22 C16 -0.196 4.637 9.444 bf 1 L2 -0.129410 - 23 C17 -0.423 3.925 10.608 bg 1 L2 -0.217412 - 24 C18 0.858 3.361 11.005 bh 1 L2 0.072302 - 25 C19 1.292 2.545 12.056 bj 1 L2 -0.251361 - 26 C20 -0.555 -0.819 14.192 bk 1 L2 -0.299859 - 27 C21 -1.945 -1.089 14.062 bl 1 L2 0.201674 - 28 O2 -2.754 -0.357 13.205 bm 1 L2 -0.349220 - 29 C22 -2.234 0.644 12.352 bn 1 L2 0.061424 - 30 H1 -5.336 -3.252 13.587 bo 1 L2 0.054193 - 31 H2 -3.789 -4.090 13.559 bp 1 L2 0.054193 - 32 H3 -4.013 -2.580 12.644 bq 1 L2 0.054193 - 33 H4 -2.192 -3.663 16.263 bs 1 L2 0.153624 - 34 H5 0.199 -3.208 16.498 bt 1 L2 0.143263 - 35 H6 1.990 -1.933 16.052 bu 1 L2 0.362930 - 36 H7 5.182 1.964 13.344 bv 1 L2 0.119871 - 37 H8 6.786 0.946 15.276 bw 1 L2 0.146785 - 38 H9 6.227 -0.789 17.353 bx 1 L2 0.145953 - 39 H10 4.588 2.344 11.226 by 1 L2 0.153144 - 40 H11 3.857 3.812 9.374 bz 1 L2 0.135523 - 41 H12 1.489 5.031 8.296 cb 1 L2 0.281906 - 42 H13 -0.881 5.205 8.810 ci 1 L2 0.148689 - 43 H14 -1.369 3.809 11.111 cj 1 L2 0.145092 - 44 H15 0.601 2.218 12.804 ck 1 L2 0.138292 - 45 H16 -0.108 -0.034 13.626 cm 1 L2 0.197361 - 46 H17 -3.051 1.073 11.770 cn 1 L2 0.057726 - 47 H18 -1.511 0.234 11.650 ct 1 L2 0.057726 - 48 H19 -1.782 1.450 12.928 cw 1 L2 0.057726 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 41 1 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265020/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265020/leaprc_header deleted file mode 100644 index a38a2a8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/leaprc_header +++ /dev/null @@ -1,51 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp3" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265020/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265020/ligand.ac deleted file mode 100644 index f015c1c..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/ligand.ac +++ /dev/null @@ -1,102 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C22 N5 O2 -ATOM 1 C1 MOL 1 -4.257 -3.104 13.569 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.360 14.716 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.111 14.817 0.000000 ca -ATOM 4 C3 MOL 1 -1.746 -2.870 15.682 0.000000 ca -ATOM 5 C4 MOL 1 -0.390 -2.610 15.814 0.000000 ca -ATOM 6 C5 MOL 1 0.220 -1.585 15.086 0.000000 ca -ATOM 7 N1 MOL 1 1.604 -1.360 15.320 0.000000 nu -ATOM 8 C6 MOL 1 2.538 -0.446 14.759 0.000000 cc -ATOM 9 N2 MOL 1 2.184 0.371 13.722 0.000000 nd -ATOM 10 C7 MOL 1 3.117 1.239 13.217 0.000000 cd -ATOM 11 C8 MOL 1 4.420 1.285 13.704 0.000000 cc -ATOM 12 N3 MOL 1 4.747 0.489 14.761 0.000000 na -ATOM 13 C9 MOL 1 5.898 0.376 15.487 0.000000 cc -ATOM 14 C10 MOL 1 5.586 -0.522 16.530 0.000000 cd -ATOM 15 N4 MOL 1 4.375 -1.042 16.374 0.000000 nd -ATOM 16 C11 MOL 1 3.837 -0.392 15.326 0.000000 cc -ATOM 17 C12 MOL 1 2.644 2.163 12.117 0.000000 ca -ATOM 18 C13 MOL 1 3.548 2.641 11.160 0.000000 ca -ATOM 19 C14 MOL 1 3.157 3.468 10.098 0.000000 ca -ATOM 20 C15 MOL 1 1.809 3.808 10.026 0.000000 ca -ATOM 21 N5 MOL 1 1.113 4.568 9.116 0.000000 na -ATOM 22 C16 MOL 1 -0.196 4.637 9.444 0.000000 cc -ATOM 23 C17 MOL 1 -0.423 3.925 10.608 0.000000 cd -ATOM 24 C18 MOL 1 0.858 3.361 11.005 0.000000 ca -ATOM 25 C19 MOL 1 1.292 2.545 12.056 0.000000 ca -ATOM 26 C20 MOL 1 -0.555 -0.819 14.192 0.000000 ca -ATOM 27 C21 MOL 1 -1.945 -1.089 14.062 0.000000 ca -ATOM 28 O2 MOL 1 -2.754 -0.357 13.205 0.000000 os -ATOM 29 C22 MOL 1 -2.234 0.644 12.352 0.000000 c3 -ATOM 30 H1 MOL 1 -5.336 -3.252 13.587 0.000000 h1 -ATOM 31 H2 MOL 1 -3.789 -4.090 13.559 0.000000 h1 -ATOM 32 H3 MOL 1 -4.013 -2.580 12.644 0.000000 h1 -ATOM 33 H4 MOL 1 -2.192 -3.663 16.263 0.000000 ha -ATOM 34 H5 MOL 1 0.199 -3.208 16.498 0.000000 ha -ATOM 35 H6 MOL 1 1.990 -1.933 16.052 0.000000 hn -ATOM 36 H7 MOL 1 5.182 1.964 13.344 0.000000 h4 -ATOM 37 H8 MOL 1 6.786 0.946 15.276 0.000000 h4 -ATOM 38 H9 MOL 1 6.227 -0.789 17.353 0.000000 h4 -ATOM 39 H10 MOL 1 4.588 2.344 11.226 0.000000 ha -ATOM 40 H11 MOL 1 3.857 3.812 9.374 0.000000 ha -ATOM 41 H12 MOL 1 1.489 5.031 8.296 0.000000 hn -ATOM 42 H13 MOL 1 -0.881 5.205 8.810 0.000000 h4 -ATOM 43 H14 MOL 1 -1.369 3.809 11.111 0.000000 ha -ATOM 44 H15 MOL 1 0.601 2.218 12.804 0.000000 ha -ATOM 45 H16 MOL 1 -0.108 -0.034 13.626 0.000000 ha -ATOM 46 H17 MOL 1 -3.051 1.073 11.770 0.000000 h1 -ATOM 47 H18 MOL 1 -1.511 0.234 11.650 0.000000 h1 -ATOM 48 H19 MOL 1 -1.782 1.450 12.928 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 33 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 34 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 26 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 35 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 36 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 37 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 38 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 25 8 C12 C19 -BOND 32 18 19 8 C13 C14 -BOND 33 18 39 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 40 1 C14 H11 -BOND 36 20 21 1 C15 N5 -BOND 37 20 24 8 C15 C18 -BOND 38 21 22 1 N5 C16 -BOND 39 21 41 1 N5 H12 -BOND 40 22 23 2 C16 C17 -BOND 41 22 42 1 C16 H13 -BOND 42 23 24 1 C17 C18 -BOND 43 23 43 1 C17 H14 -BOND 44 24 25 7 C18 C19 -BOND 45 25 44 1 C19 H15 -BOND 46 26 27 7 C20 C21 -BOND 47 26 45 1 C20 H16 -BOND 48 27 28 1 C21 O2 -BOND 49 28 29 1 O2 C22 -BOND 50 29 46 1 C22 H17 -BOND 51 29 47 1 C22 H18 -BOND 52 29 48 1 C22 H19 diff --git a/atm/syk/input/forcefield/CHEMBL3265020/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265020/ligand.stxff deleted file mode 100644 index 01c8f4f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/ligand.stxff +++ /dev/null @@ -1,145 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm cd ha harmonic 1.084 400.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na cc harmonic 113.150 69.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm cc na hn harmonic 125.500 47.100 gaff nan nan -angleterm cc cd ha harmonic 121.760 49.000 gaff nan nan -angleterm ca cd ha harmonic 124.040 46.300 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na cc amber 0.0000 0.6030 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na ca amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na ca amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na hn amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ha amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd ha amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca cc na hn amber 1.1 gaff nan nan -improperterm ca cc cd ha amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265020/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265020/vacuum.frcmod deleted file mode 100644 index fa56cca..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/vacuum.frcmod +++ /dev/null @@ -1,386 +0,0 @@ -Force Field parameters of YVIQHDMCBLUPEG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 349.500 1.384 -bc-bh 378.600 1.398 -bd-bf 354.500 1.380 -bd-cb 535.100 1.010 -bf-bg 416.100 1.373 -bf-ci 403.900 1.082 -bg-bh 308.200 1.456 -bg-cj 400.100 1.084 -bh-bj 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ck 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.200 118.340 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 69.400 113.150 -bc-bd-cb 47.000 125.540 -bc-bh-bg 67.100 120.790 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.200 118.340 -bd-bf-bg 92.700 106.990 -bd-bf-ci 61.500 120.530 -bf-bd-cb 47.100 125.500 -bf-bg-bh 69.800 113.510 -bf-bg-cj 49.000 121.760 -bg-bf-ci 47.800 128.480 -bg-bh-bj 67.100 120.790 -bh-bg-cj 46.300 124.040 -bh-bj-ck 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.603000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.603000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-cj 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ck 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265020/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265020/vacuum.mol2 deleted file mode 100644 index 38f879a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/vacuum.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 LIG 0.066005 - 2 O1 -3.874 -2.360 14.716 ab 1 LIG -0.354953 - 3 C2 -2.526 -2.111 14.817 ad 1 LIG 0.190091 - 4 C3 -1.746 -2.870 15.682 ae 1 LIG -0.222744 - 5 C4 -0.390 -2.610 15.814 af 1 LIG -0.224380 - 6 C5 0.220 -1.585 15.086 ah 1 LIG 0.272853 - 7 N1 1.604 -1.360 15.320 ai 1 LIG -0.568671 - 8 C6 2.538 -0.446 14.759 aj 1 LIG 0.445292 - 9 N2 2.184 0.371 13.722 ak 1 LIG -0.556100 - 10 C7 3.117 1.239 13.217 an 1 LIG 0.211918 - 11 C8 4.420 1.285 13.704 ao 1 LIG -0.119941 - 12 N3 4.747 0.489 14.761 ap 1 LIG 0.062520 - 13 C9 5.898 0.376 15.487 aq 1 LIG -0.164648 - 14 C10 5.586 -0.522 16.530 av 1 LIG 0.030192 - 15 N4 4.375 -1.042 16.374 aw 1 LIG -0.518622 - 16 C11 3.837 -0.392 15.326 ax 1 LIG 0.171766 - 17 C12 2.644 2.163 12.117 ay 1 LIG 0.099705 - 18 C13 3.548 2.641 11.160 az 1 LIG -0.193122 - 19 C14 3.157 3.468 10.098 bb 1 LIG -0.208510 - 20 C15 1.809 3.808 10.026 bc 1 LIG 0.071676 - 21 N5 1.113 4.568 9.116 bd 1 LIG -0.186653 - 22 C16 -0.196 4.637 9.444 bf 1 LIG -0.129410 - 23 C17 -0.423 3.925 10.608 bg 1 LIG -0.217412 - 24 C18 0.858 3.361 11.005 bh 1 LIG 0.072302 - 25 C19 1.292 2.545 12.056 bj 1 LIG -0.251361 - 26 C20 -0.555 -0.819 14.192 bk 1 LIG -0.299859 - 27 C21 -1.945 -1.089 14.062 bl 1 LIG 0.201674 - 28 O2 -2.754 -0.357 13.205 bm 1 LIG -0.349220 - 29 C22 -2.234 0.644 12.352 bn 1 LIG 0.061424 - 30 H1 -5.336 -3.252 13.587 bo 1 LIG 0.054193 - 31 H2 -3.789 -4.090 13.559 bp 1 LIG 0.054193 - 32 H3 -4.013 -2.580 12.644 bq 1 LIG 0.054193 - 33 H4 -2.192 -3.663 16.263 bs 1 LIG 0.153624 - 34 H5 0.199 -3.208 16.498 bt 1 LIG 0.143263 - 35 H6 1.990 -1.933 16.052 bu 1 LIG 0.362930 - 36 H7 5.182 1.964 13.344 bv 1 LIG 0.119871 - 37 H8 6.786 0.946 15.276 bw 1 LIG 0.146785 - 38 H9 6.227 -0.789 17.353 bx 1 LIG 0.145953 - 39 H10 4.588 2.344 11.226 by 1 LIG 0.153144 - 40 H11 3.857 3.812 9.374 bz 1 LIG 0.135523 - 41 H12 1.489 5.031 8.296 cb 1 LIG 0.281906 - 42 H13 -0.881 5.205 8.810 ci 1 LIG 0.148689 - 43 H14 -1.369 3.809 11.111 cj 1 LIG 0.145092 - 44 H15 0.601 2.218 12.804 ck 1 LIG 0.138292 - 45 H16 -0.108 -0.034 13.626 cm 1 LIG 0.197361 - 46 H17 -3.051 1.073 11.770 cn 1 LIG 0.057726 - 47 H18 -1.511 0.234 11.650 ct 1 LIG 0.057726 - 48 H19 -1.782 1.450 12.928 cw 1 LIG 0.057726 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 41 1 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265020/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265020/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265020/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265020/vacuum_gaff.frcmod deleted file mode 100644 index fa56cca..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/vacuum_gaff.frcmod +++ /dev/null @@ -1,386 +0,0 @@ -Force Field parameters of YVIQHDMCBLUPEG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 349.500 1.384 -bc-bh 378.600 1.398 -bd-bf 354.500 1.380 -bd-cb 535.100 1.010 -bf-bg 416.100 1.373 -bf-ci 403.900 1.082 -bg-bh 308.200 1.456 -bg-cj 400.100 1.084 -bh-bj 378.600 1.398 -bj-ck 395.700 1.086 -bk-bl 378.600 1.398 -bk-cm 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 -bn-cw 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-cm 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-ck 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.200 118.340 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 69.400 113.150 -bc-bd-cb 47.000 125.540 -bc-bh-bg 67.100 120.790 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.200 118.340 -bd-bf-bg 92.700 106.990 -bd-bf-ci 61.500 120.530 -bf-bd-cb 47.100 125.500 -bf-bg-bh 69.800 113.510 -bf-bg-cj 49.000 121.760 -bg-bf-ci 47.800 128.480 -bg-bh-bj 67.100 120.790 -bh-bg-cj 46.300 124.040 -bh-bj-ck 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-cm 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bm-bn-cw 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cn-bn-ct 38.800 108.460 -cn-bn-cw 38.800 108.460 -ct-bn-cw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.603000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-cj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.603000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-bd-bf-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bf-bh-bg-cj 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-ck 1.100000 180.000 2.0 -ah-bl-bk-cm 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.47351 0.01610 -cn 1.35930 0.02080 -ct 1.35930 0.02080 -cw 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265020/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265020/vacuum_stxat.mol2 deleted file mode 100644 index 2ca61a4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/vacuum_stxat.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 c3 1 LIG 0.066005 - 2 O1 -3.874 -2.360 14.716 os 1 LIG -0.354953 - 3 C2 -2.526 -2.111 14.817 ca 1 LIG 0.190091 - 4 C3 -1.746 -2.870 15.682 ca 1 LIG -0.222744 - 5 C4 -0.390 -2.610 15.814 ca 1 LIG -0.224380 - 6 C5 0.220 -1.585 15.086 ca 1 LIG 0.272853 - 7 N1 1.604 -1.360 15.320 nu 1 LIG -0.568671 - 8 C6 2.538 -0.446 14.759 cc 1 LIG 0.445292 - 9 N2 2.184 0.371 13.722 nd 1 LIG -0.556100 - 10 C7 3.117 1.239 13.217 cd 1 LIG 0.211918 - 11 C8 4.420 1.285 13.704 cc 1 LIG -0.119941 - 12 N3 4.747 0.489 14.761 na 1 LIG 0.062520 - 13 C9 5.898 0.376 15.487 cc 1 LIG -0.164648 - 14 C10 5.586 -0.522 16.530 cd 1 LIG 0.030192 - 15 N4 4.375 -1.042 16.374 nd 1 LIG -0.518622 - 16 C11 3.837 -0.392 15.326 cc 1 LIG 0.171766 - 17 C12 2.644 2.163 12.117 ca 1 LIG 0.099705 - 18 C13 3.548 2.641 11.160 ca 1 LIG -0.193122 - 19 C14 3.157 3.468 10.098 ca 1 LIG -0.208510 - 20 C15 1.809 3.808 10.026 ca 1 LIG 0.071676 - 21 N5 1.113 4.568 9.116 na 1 LIG -0.186653 - 22 C16 -0.196 4.637 9.444 cc 1 LIG -0.129410 - 23 C17 -0.423 3.925 10.608 cd 1 LIG -0.217412 - 24 C18 0.858 3.361 11.005 ca 1 LIG 0.072302 - 25 C19 1.292 2.545 12.056 ca 1 LIG -0.251361 - 26 C20 -0.555 -0.819 14.192 ca 1 LIG -0.299859 - 27 C21 -1.945 -1.089 14.062 ca 1 LIG 0.201674 - 28 O2 -2.754 -0.357 13.205 os 1 LIG -0.349220 - 29 C22 -2.234 0.644 12.352 c3 1 LIG 0.061424 - 30 H1 -5.336 -3.252 13.587 h1 1 LIG 0.054193 - 31 H2 -3.789 -4.090 13.559 h1 1 LIG 0.054193 - 32 H3 -4.013 -2.580 12.644 h1 1 LIG 0.054193 - 33 H4 -2.192 -3.663 16.263 ha 1 LIG 0.153624 - 34 H5 0.199 -3.208 16.498 ha 1 LIG 0.143263 - 35 H6 1.990 -1.933 16.052 hn 1 LIG 0.362930 - 36 H7 5.182 1.964 13.344 h4 1 LIG 0.119871 - 37 H8 6.786 0.946 15.276 h4 1 LIG 0.146785 - 38 H9 6.227 -0.789 17.353 h4 1 LIG 0.145953 - 39 H10 4.588 2.344 11.226 ha 1 LIG 0.153144 - 40 H11 3.857 3.812 9.374 ha 1 LIG 0.135523 - 41 H12 1.489 5.031 8.296 hn 1 LIG 0.281906 - 42 H13 -0.881 5.205 8.810 h4 1 LIG 0.148689 - 43 H14 -1.369 3.809 11.111 ha 1 LIG 0.145092 - 44 H15 0.601 2.218 12.804 ha 1 LIG 0.138292 - 45 H16 -0.108 -0.034 13.626 ha 1 LIG 0.197361 - 46 H17 -3.051 1.073 11.770 h1 1 LIG 0.057726 - 47 H18 -1.511 0.234 11.650 h1 1 LIG 0.057726 - 48 H19 -1.782 1.450 12.928 h1 1 LIG 0.057726 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 41 1 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265020/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265020/vacuum_sybyl.mol2 deleted file mode 100644 index 20541fb..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265020/vacuum_sybyl.mol2 +++ /dev/null @@ -1,109 +0,0 @@ -@MOLECULE -LIG -48 52 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 C.aa 1 LIG 0.066005 - 2 O1 -3.874 -2.360 14.716 O.ab 1 LIG -0.354953 - 3 C2 -2.526 -2.111 14.817 C.ad 1 LIG 0.190091 - 4 C3 -1.746 -2.870 15.682 C.ae 1 LIG -0.222744 - 5 C4 -0.390 -2.610 15.814 C.af 1 LIG -0.224380 - 6 C5 0.220 -1.585 15.086 C.ah 1 LIG 0.272853 - 7 N1 1.604 -1.360 15.320 N.ai 1 LIG -0.568671 - 8 C6 2.538 -0.446 14.759 C.aj 1 LIG 0.445292 - 9 N2 2.184 0.371 13.722 N.ak 1 LIG -0.556100 - 10 C7 3.117 1.239 13.217 C.an 1 LIG 0.211918 - 11 C8 4.420 1.285 13.704 C.ao 1 LIG -0.119941 - 12 N3 4.747 0.489 14.761 N.ap 1 LIG 0.062520 - 13 C9 5.898 0.376 15.487 C.aq 1 LIG -0.164648 - 14 C10 5.586 -0.522 16.530 C.av 1 LIG 0.030192 - 15 N4 4.375 -1.042 16.374 N.aw 1 LIG -0.518622 - 16 C11 3.837 -0.392 15.326 C.ax 1 LIG 0.171766 - 17 C12 2.644 2.163 12.117 C.ay 1 LIG 0.099705 - 18 C13 3.548 2.641 11.160 C.az 1 LIG -0.193122 - 19 C14 3.157 3.468 10.098 C.bb 1 LIG -0.208510 - 20 C15 1.809 3.808 10.026 C.bc 1 LIG 0.071676 - 21 N5 1.113 4.568 9.116 N.bd 1 LIG -0.186653 - 22 C16 -0.196 4.637 9.444 C.bf 1 LIG -0.129410 - 23 C17 -0.423 3.925 10.608 C.bg 1 LIG -0.217412 - 24 C18 0.858 3.361 11.005 C.bh 1 LIG 0.072302 - 25 C19 1.292 2.545 12.056 C.bj 1 LIG -0.251361 - 26 C20 -0.555 -0.819 14.192 C.bk 1 LIG -0.299859 - 27 C21 -1.945 -1.089 14.062 C.bl 1 LIG 0.201674 - 28 O2 -2.754 -0.357 13.205 O.bm 1 LIG -0.349220 - 29 C22 -2.234 0.644 12.352 C.bn 1 LIG 0.061424 - 30 H1 -5.336 -3.252 13.587 H.bo 1 LIG 0.054193 - 31 H2 -3.789 -4.090 13.559 H.bp 1 LIG 0.054193 - 32 H3 -4.013 -2.580 12.644 H.bq 1 LIG 0.054193 - 33 H4 -2.192 -3.663 16.263 H.bs 1 LIG 0.153624 - 34 H5 0.199 -3.208 16.498 H.bt 1 LIG 0.143263 - 35 H6 1.990 -1.933 16.052 H.bu 1 LIG 0.362930 - 36 H7 5.182 1.964 13.344 H.bv 1 LIG 0.119871 - 37 H8 6.786 0.946 15.276 H.bw 1 LIG 0.146785 - 38 H9 6.227 -0.789 17.353 H.bx 1 LIG 0.145953 - 39 H10 4.588 2.344 11.226 H.by 1 LIG 0.153144 - 40 H11 3.857 3.812 9.374 H.bz 1 LIG 0.135523 - 41 H12 1.489 5.031 8.296 H.cb 1 LIG 0.281906 - 42 H13 -0.881 5.205 8.810 H.ci 1 LIG 0.148689 - 43 H14 -1.369 3.809 11.111 H.cj 1 LIG 0.145092 - 44 H15 0.601 2.218 12.804 H.ck 1 LIG 0.138292 - 45 H16 -0.108 -0.034 13.626 H.cm 1 LIG 0.197361 - 46 H17 -3.051 1.073 11.770 H.cn 1 LIG 0.057726 - 47 H18 -1.511 0.234 11.650 H.ct 1 LIG 0.057726 - 48 H19 -1.782 1.450 12.928 H.cw 1 LIG 0.057726 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 41 1 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 23 43 1 - 44 24 25 2 - 45 25 44 1 - 46 26 27 2 - 47 26 45 1 - 48 27 28 1 - 49 28 29 1 - 50 29 46 1 - 51 29 47 1 - 52 29 48 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265021/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265021/L1.frcmod deleted file mode 100644 index 3b00bc1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/L1.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of IKNAMAHGVHNATR-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 349.500 1.384 -bc-bh 378.600 1.398 -bd-bf 300.500 1.356 -bd-cb 535.100 1.010 -bf-bg 450.700 1.317 -bg-bh 308.200 1.456 -bg-ci 403.900 1.082 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.200 118.340 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 85.900 117.850 -bc-bd-cb 47.000 125.540 -bc-bh-bg 67.100 120.790 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.200 118.340 -bd-bf-bg 93.800 103.820 -bf-bd-cb 61.400 119.550 -bf-bg-bh 85.300 123.240 -bf-bg-ci 64.300 118.470 -bg-bh-bj 67.100 120.790 -bh-bg-ci 45.400 129.250 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.89931 0.09410 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265021/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265021/L1.mol2 deleted file mode 100644 index 00672cf..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/L1.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -L1 -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 L1 0.065231 - 2 O1 -3.874 -2.360 14.716 ab 1 L1 -0.353729 - 3 C2 -2.526 -2.111 14.817 ad 1 L1 0.191326 - 4 C3 -1.745 -2.870 15.682 ae 1 L1 -0.222126 - 5 C4 -0.390 -2.610 15.814 af 1 L1 -0.225125 - 6 C5 0.220 -1.585 15.086 ah 1 L1 0.271885 - 7 N1 1.604 -1.360 15.321 ai 1 L1 -0.567725 - 8 C6 2.537 -0.446 14.759 aj 1 L1 0.445972 - 9 N2 2.183 0.371 13.722 ak 1 L1 -0.554332 - 10 C7 3.116 1.239 13.218 an 1 L1 0.211576 - 11 C8 4.420 1.285 13.704 ao 1 L1 -0.119422 - 12 N3 4.747 0.489 14.761 ap 1 L1 0.062485 - 13 C9 5.898 0.377 15.487 aq 1 L1 -0.164192 - 14 C10 5.587 -0.522 16.530 av 1 L1 0.030590 - 15 N4 4.375 -1.042 16.374 aw 1 L1 -0.517637 - 16 C11 3.837 -0.392 15.326 ax 1 L1 0.172540 - 17 C12 2.642 2.163 12.118 ay 1 L1 0.103575 - 18 C13 3.548 2.640 11.160 az 1 L1 -0.193339 - 19 C14 3.154 3.468 10.098 bb 1 L1 -0.204536 - 20 C15 1.805 3.804 10.032 bc 1 L1 0.069817 - 21 N5 1.088 4.564 9.132 bd 1 L1 -0.020259 - 22 N6 -0.203 4.633 9.456 bf 1 L1 -0.401678 - 23 C16 -0.378 3.949 10.560 bg 1 L1 -0.011388 - 24 C17 0.867 3.365 10.994 bh 1 L1 0.063605 - 25 C18 1.288 2.547 12.053 bj 1 L1 -0.238531 - 26 C19 -0.555 -0.819 14.192 bk 1 L1 -0.297331 - 27 C20 -1.945 -1.089 14.062 bl 1 L1 0.201212 - 28 O2 -2.754 -0.357 13.205 bm 1 L1 -0.349191 - 29 C21 -2.233 0.644 12.352 bn 1 L1 0.064785 - 30 H1 -5.336 -3.252 13.587 bo 1 L1 0.055378 - 31 H2 -3.789 -4.090 13.559 bp 1 L1 0.055378 - 32 H3 -4.013 -2.580 12.644 bq 1 L1 0.055378 - 33 H4 -2.193 -3.663 16.263 bs 1 L1 0.156901 - 34 H5 0.199 -3.207 16.498 bt 1 L1 0.187951 - 35 H6 1.990 -1.933 16.052 bu 1 L1 0.362077 - 36 H7 5.182 1.964 13.343 bv 1 L1 0.119769 - 37 H8 6.786 0.946 15.276 bw 1 L1 0.147652 - 38 H9 6.227 -0.790 17.353 bx 1 L1 0.147277 - 39 H10 4.588 2.344 11.225 by 1 L1 0.141814 - 40 H11 3.854 3.813 9.373 bz 1 L1 0.139036 - 41 H12 1.437 5.038 8.306 cb 1 L1 0.283603 - 42 H13 -1.347 3.864 11.027 ci 1 L1 0.152512 - 43 H14 0.593 2.222 12.800 cj 1 L1 0.162833 - 44 H15 -0.108 -0.033 13.625 ck 1 L1 0.150830 - 45 H16 -3.051 1.073 11.770 cm 1 L1 0.055851 - 46 H17 -1.510 0.234 11.650 cn 1 L1 0.055851 - 47 H18 -1.782 1.450 12.928 ct 1 L1 0.055851 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 41 1 - 40 22 23 2 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265021/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265021/leaprc_header deleted file mode 100644 index 1f953df..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/leaprc_header +++ /dev/null @@ -1,50 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp3" } - { "bf" "N" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "O" "sp3" } - { "bn" "C" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265021/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265021/ligand.ac deleted file mode 100644 index f2412c2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/ligand.ac +++ /dev/null @@ -1,100 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H18 C21 N6 O2 -ATOM 1 C1 MOL 1 -4.257 -3.104 13.569 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.360 14.716 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.111 14.817 0.000000 ca -ATOM 4 C3 MOL 1 -1.745 -2.870 15.682 0.000000 ca -ATOM 5 C4 MOL 1 -0.390 -2.610 15.814 0.000000 ca -ATOM 6 C5 MOL 1 0.220 -1.585 15.086 0.000000 ca -ATOM 7 N1 MOL 1 1.604 -1.360 15.321 0.000000 nu -ATOM 8 C6 MOL 1 2.537 -0.446 14.759 0.000000 cc -ATOM 9 N2 MOL 1 2.183 0.371 13.722 0.000000 nd -ATOM 10 C7 MOL 1 3.116 1.239 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.420 1.285 13.704 0.000000 cc -ATOM 12 N3 MOL 1 4.747 0.489 14.761 0.000000 na -ATOM 13 C9 MOL 1 5.898 0.377 15.487 0.000000 cc -ATOM 14 C10 MOL 1 5.587 -0.522 16.530 0.000000 cd -ATOM 15 N4 MOL 1 4.375 -1.042 16.374 0.000000 nd -ATOM 16 C11 MOL 1 3.837 -0.392 15.326 0.000000 cc -ATOM 17 C12 MOL 1 2.642 2.163 12.118 0.000000 ca -ATOM 18 C13 MOL 1 3.548 2.640 11.160 0.000000 ca -ATOM 19 C14 MOL 1 3.154 3.468 10.098 0.000000 ca -ATOM 20 C15 MOL 1 1.805 3.804 10.032 0.000000 ca -ATOM 21 N5 MOL 1 1.088 4.564 9.132 0.000000 na -ATOM 22 N6 MOL 1 -0.203 4.633 9.456 0.000000 nc -ATOM 23 C16 MOL 1 -0.378 3.949 10.560 0.000000 cd -ATOM 24 C17 MOL 1 0.867 3.365 10.994 0.000000 ca -ATOM 25 C18 MOL 1 1.288 2.547 12.053 0.000000 ca -ATOM 26 C19 MOL 1 -0.555 -0.819 14.192 0.000000 ca -ATOM 27 C20 MOL 1 -1.945 -1.089 14.062 0.000000 ca -ATOM 28 O2 MOL 1 -2.754 -0.357 13.205 0.000000 os -ATOM 29 C21 MOL 1 -2.233 0.644 12.352 0.000000 c3 -ATOM 30 H1 MOL 1 -5.336 -3.252 13.587 0.000000 h1 -ATOM 31 H2 MOL 1 -3.789 -4.090 13.559 0.000000 h1 -ATOM 32 H3 MOL 1 -4.013 -2.580 12.644 0.000000 h1 -ATOM 33 H4 MOL 1 -2.193 -3.663 16.263 0.000000 ha -ATOM 34 H5 MOL 1 0.199 -3.207 16.498 0.000000 ha -ATOM 35 H6 MOL 1 1.990 -1.933 16.052 0.000000 hn -ATOM 36 H7 MOL 1 5.182 1.964 13.343 0.000000 h4 -ATOM 37 H8 MOL 1 6.786 0.946 15.276 0.000000 h4 -ATOM 38 H9 MOL 1 6.227 -0.790 17.353 0.000000 h4 -ATOM 39 H10 MOL 1 4.588 2.344 11.225 0.000000 ha -ATOM 40 H11 MOL 1 3.854 3.813 9.373 0.000000 ha -ATOM 41 H12 MOL 1 1.437 5.038 8.306 0.000000 hn -ATOM 42 H13 MOL 1 -1.347 3.864 11.027 0.000000 h4 -ATOM 43 H14 MOL 1 0.593 2.222 12.800 0.000000 ha -ATOM 44 H15 MOL 1 -0.108 -0.033 13.625 0.000000 ha -ATOM 45 H16 MOL 1 -3.051 1.073 11.770 0.000000 h1 -ATOM 46 H17 MOL 1 -1.510 0.234 11.650 0.000000 h1 -ATOM 47 H18 MOL 1 -1.782 1.450 12.928 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 30 1 C1 H1 -BOND 3 1 31 1 C1 H2 -BOND 4 1 32 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 33 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 34 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 26 8 C5 C19 -BOND 14 7 8 1 N1 C6 -BOND 15 7 35 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 36 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 37 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 38 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 25 8 C12 C18 -BOND 32 18 19 8 C13 C14 -BOND 33 18 39 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 40 1 C14 H11 -BOND 36 20 21 1 C15 N5 -BOND 37 20 24 8 C15 C17 -BOND 38 21 22 1 N5 N6 -BOND 39 21 41 1 N5 H12 -BOND 40 22 23 2 N6 C16 -BOND 41 23 24 1 C16 C17 -BOND 42 23 42 1 C16 H13 -BOND 43 24 25 7 C17 C18 -BOND 44 25 43 1 C18 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 44 1 C19 H15 -BOND 47 27 28 1 C20 O2 -BOND 48 28 29 1 O2 C21 -BOND 49 29 45 1 C21 H16 -BOND 50 29 46 1 C21 H17 -BOND 51 29 47 1 C21 H18 diff --git a/atm/syk/input/forcefield/CHEMBL3265021/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265021/ligand.stxff deleted file mode 100644 index f7a55a0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/ligand.stxff +++ /dev/null @@ -1,148 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype nc LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm na nc harmonic 1.356 300.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm cd nc harmonic 1.317 450.70 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca na nc harmonic 117.850 85.900 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm cd nc na harmonic 103.820 93.800 gaff nan nan -angleterm hn na nc harmonic 119.550 61.400 gaff nan nan -angleterm ca cd nc harmonic 123.240 85.300 gaff nan nan -angleterm h4 cd nc harmonic 118.470 64.300 gaff nan nan -angleterm ca cd h4 harmonic 129.250 45.400 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nc amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nc na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nc na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nc amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hn na nc cd amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca hn na nc amber 1.1 gaff nan nan -improperterm ca h4 cd nc amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265021/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265021/vacuum.frcmod deleted file mode 100644 index 3b00bc1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/vacuum.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of IKNAMAHGVHNATR-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 349.500 1.384 -bc-bh 378.600 1.398 -bd-bf 300.500 1.356 -bd-cb 535.100 1.010 -bf-bg 450.700 1.317 -bg-bh 308.200 1.456 -bg-ci 403.900 1.082 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.200 118.340 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 85.900 117.850 -bc-bd-cb 47.000 125.540 -bc-bh-bg 67.100 120.790 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.200 118.340 -bd-bf-bg 93.800 103.820 -bf-bd-cb 61.400 119.550 -bf-bg-bh 85.300 123.240 -bf-bg-ci 64.300 118.470 -bg-bh-bj 67.100 120.790 -bh-bg-ci 45.400 129.250 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.89931 0.09410 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265021/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265021/vacuum.mol2 deleted file mode 100644 index 87d7a28..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/vacuum.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -LIG -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 aa 1 LIG 0.065231 - 2 O1 -3.874 -2.360 14.716 ab 1 LIG -0.353729 - 3 C2 -2.526 -2.111 14.817 ad 1 LIG 0.191326 - 4 C3 -1.745 -2.870 15.682 ae 1 LIG -0.222126 - 5 C4 -0.390 -2.610 15.814 af 1 LIG -0.225125 - 6 C5 0.220 -1.585 15.086 ah 1 LIG 0.271885 - 7 N1 1.604 -1.360 15.321 ai 1 LIG -0.567725 - 8 C6 2.537 -0.446 14.759 aj 1 LIG 0.445972 - 9 N2 2.183 0.371 13.722 ak 1 LIG -0.554332 - 10 C7 3.116 1.239 13.218 an 1 LIG 0.211576 - 11 C8 4.420 1.285 13.704 ao 1 LIG -0.119422 - 12 N3 4.747 0.489 14.761 ap 1 LIG 0.062485 - 13 C9 5.898 0.377 15.487 aq 1 LIG -0.164192 - 14 C10 5.587 -0.522 16.530 av 1 LIG 0.030590 - 15 N4 4.375 -1.042 16.374 aw 1 LIG -0.517637 - 16 C11 3.837 -0.392 15.326 ax 1 LIG 0.172540 - 17 C12 2.642 2.163 12.118 ay 1 LIG 0.103575 - 18 C13 3.548 2.640 11.160 az 1 LIG -0.193339 - 19 C14 3.154 3.468 10.098 bb 1 LIG -0.204536 - 20 C15 1.805 3.804 10.032 bc 1 LIG 0.069817 - 21 N5 1.088 4.564 9.132 bd 1 LIG -0.020259 - 22 N6 -0.203 4.633 9.456 bf 1 LIG -0.401678 - 23 C16 -0.378 3.949 10.560 bg 1 LIG -0.011388 - 24 C17 0.867 3.365 10.994 bh 1 LIG 0.063605 - 25 C18 1.288 2.547 12.053 bj 1 LIG -0.238531 - 26 C19 -0.555 -0.819 14.192 bk 1 LIG -0.297331 - 27 C20 -1.945 -1.089 14.062 bl 1 LIG 0.201212 - 28 O2 -2.754 -0.357 13.205 bm 1 LIG -0.349191 - 29 C21 -2.233 0.644 12.352 bn 1 LIG 0.064785 - 30 H1 -5.336 -3.252 13.587 bo 1 LIG 0.055378 - 31 H2 -3.789 -4.090 13.559 bp 1 LIG 0.055378 - 32 H3 -4.013 -2.580 12.644 bq 1 LIG 0.055378 - 33 H4 -2.193 -3.663 16.263 bs 1 LIG 0.156901 - 34 H5 0.199 -3.207 16.498 bt 1 LIG 0.187951 - 35 H6 1.990 -1.933 16.052 bu 1 LIG 0.362077 - 36 H7 5.182 1.964 13.343 bv 1 LIG 0.119769 - 37 H8 6.786 0.946 15.276 bw 1 LIG 0.147652 - 38 H9 6.227 -0.790 17.353 bx 1 LIG 0.147277 - 39 H10 4.588 2.344 11.225 by 1 LIG 0.141814 - 40 H11 3.854 3.813 9.373 bz 1 LIG 0.139036 - 41 H12 1.437 5.038 8.306 cb 1 LIG 0.283603 - 42 H13 -1.347 3.864 11.027 ci 1 LIG 0.152512 - 43 H14 0.593 2.222 12.800 cj 1 LIG 0.162833 - 44 H15 -0.108 -0.033 13.625 ck 1 LIG 0.150830 - 45 H16 -3.051 1.073 11.770 cm 1 LIG 0.055851 - 46 H17 -1.510 0.234 11.650 cn 1 LIG 0.055851 - 47 H18 -1.782 1.450 12.928 ct 1 LIG 0.055851 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 41 1 - 40 22 23 2 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265021/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265021/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265021/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265021/vacuum_gaff.frcmod deleted file mode 100644 index 3b00bc1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/vacuum_gaff.frcmod +++ /dev/null @@ -1,376 +0,0 @@ -Force Field parameters of IKNAMAHGVHNATR-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 15.999 -bn 12.011 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bo 375.900 1.097 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bs 395.700 1.086 -af-ah 378.600 1.398 -af-bt 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bu 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bv 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bw 403.900 1.082 -av-aw 369.100 1.369 -av-bx 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-by 395.700 1.086 -bb-bc 378.600 1.398 -bb-bz 395.700 1.086 -bc-bd 349.500 1.384 -bc-bh 378.600 1.398 -bd-bf 300.500 1.356 -bd-cb 535.100 1.010 -bf-bg 450.700 1.317 -bg-bh 308.200 1.456 -bg-ci 403.900 1.082 -bh-bj 378.600 1.398 -bj-cj 395.700 1.086 -bk-bl 378.600 1.398 -bk-ck 395.700 1.086 -bl-bm 357.500 1.370 -bm-bn 284.800 1.432 -bn-cm 375.900 1.097 -bn-cn 375.900 1.097 -bn-ct 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bo 62.400 109.780 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bs 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 87.300 119.200 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bt 48.700 119.880 -af-ae-bs 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bt 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bu 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ck 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bu 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bv 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bv 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bw 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bx 47.800 128.480 -av-aq-bw 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bx 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-by 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cj 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bz 48.700 119.880 -bb-az-by 48.700 119.880 -bb-bc-bd 87.200 118.340 -bb-bc-bh 68.800 120.020 -bc-bb-bz 48.700 119.880 -bc-bd-bf 85.900 117.850 -bc-bd-cb 47.000 125.540 -bc-bh-bg 67.100 120.790 -bc-bh-bj 68.800 120.020 -bd-bc-bh 87.200 118.340 -bd-bf-bg 93.800 103.820 -bf-bd-cb 61.400 119.550 -bf-bg-bh 85.300 123.240 -bf-bg-ci 64.300 118.470 -bg-bh-bj 67.100 120.790 -bh-bg-ci 45.400 129.250 -bh-bj-cj 48.700 119.880 -bk-bl-bm 87.300 119.200 -bl-bk-ck 48.700 119.880 -bl-bm-bn 66.100 117.960 -bm-bn-cm 62.400 109.780 -bm-bn-cn 62.400 109.780 -bm-bn-ct 62.400 109.780 -bo-aa-bp 38.800 108.460 -bo-aa-bq 38.800 108.460 -bp-aa-bq 38.800 108.460 -cm-bn-cn 38.800 108.460 -cm-bn-ct 38.800 108.460 -cn-bn-ct 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bx 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bu 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-cn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-ct 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ae-af-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-aq-av-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-az-bb-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bs 1.100000 180.000 2.0 -ae-ah-af-bt 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bv 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bw 1.100000 180.000 2.0 -aq-aw-av-bx 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-by 1.100000 180.000 2.0 -az-bc-bb-bz 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-cb 1.100000 180.000 2.0 -bf-bh-bg-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cj 1.100000 180.000 2.0 -ah-bl-bk-ck 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.79919 0.20420 -bf 1.89931 0.09410 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.77130 0.07260 -bn 1.90689 0.10780 -bo 1.35930 0.02080 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.47351 0.01610 -bt 1.47351 0.01610 -bu 0.62100 0.01000 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 1.35930 0.02080 -cn 1.35930 0.02080 -ct 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265021/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265021/vacuum_stxat.mol2 deleted file mode 100644 index a35204b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/vacuum_stxat.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -LIG -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 c3 1 LIG 0.065231 - 2 O1 -3.874 -2.360 14.716 os 1 LIG -0.353729 - 3 C2 -2.526 -2.111 14.817 ca 1 LIG 0.191326 - 4 C3 -1.745 -2.870 15.682 ca 1 LIG -0.222126 - 5 C4 -0.390 -2.610 15.814 ca 1 LIG -0.225125 - 6 C5 0.220 -1.585 15.086 ca 1 LIG 0.271885 - 7 N1 1.604 -1.360 15.321 nu 1 LIG -0.567725 - 8 C6 2.537 -0.446 14.759 cc 1 LIG 0.445972 - 9 N2 2.183 0.371 13.722 nd 1 LIG -0.554332 - 10 C7 3.116 1.239 13.218 cd 1 LIG 0.211576 - 11 C8 4.420 1.285 13.704 cc 1 LIG -0.119422 - 12 N3 4.747 0.489 14.761 na 1 LIG 0.062485 - 13 C9 5.898 0.377 15.487 cc 1 LIG -0.164192 - 14 C10 5.587 -0.522 16.530 cd 1 LIG 0.030590 - 15 N4 4.375 -1.042 16.374 nd 1 LIG -0.517637 - 16 C11 3.837 -0.392 15.326 cc 1 LIG 0.172540 - 17 C12 2.642 2.163 12.118 ca 1 LIG 0.103575 - 18 C13 3.548 2.640 11.160 ca 1 LIG -0.193339 - 19 C14 3.154 3.468 10.098 ca 1 LIG -0.204536 - 20 C15 1.805 3.804 10.032 ca 1 LIG 0.069817 - 21 N5 1.088 4.564 9.132 na 1 LIG -0.020259 - 22 N6 -0.203 4.633 9.456 nc 1 LIG -0.401678 - 23 C16 -0.378 3.949 10.560 cd 1 LIG -0.011388 - 24 C17 0.867 3.365 10.994 ca 1 LIG 0.063605 - 25 C18 1.288 2.547 12.053 ca 1 LIG -0.238531 - 26 C19 -0.555 -0.819 14.192 ca 1 LIG -0.297331 - 27 C20 -1.945 -1.089 14.062 ca 1 LIG 0.201212 - 28 O2 -2.754 -0.357 13.205 os 1 LIG -0.349191 - 29 C21 -2.233 0.644 12.352 c3 1 LIG 0.064785 - 30 H1 -5.336 -3.252 13.587 h1 1 LIG 0.055378 - 31 H2 -3.789 -4.090 13.559 h1 1 LIG 0.055378 - 32 H3 -4.013 -2.580 12.644 h1 1 LIG 0.055378 - 33 H4 -2.193 -3.663 16.263 ha 1 LIG 0.156901 - 34 H5 0.199 -3.207 16.498 ha 1 LIG 0.187951 - 35 H6 1.990 -1.933 16.052 hn 1 LIG 0.362077 - 36 H7 5.182 1.964 13.343 h4 1 LIG 0.119769 - 37 H8 6.786 0.946 15.276 h4 1 LIG 0.147652 - 38 H9 6.227 -0.790 17.353 h4 1 LIG 0.147277 - 39 H10 4.588 2.344 11.225 ha 1 LIG 0.141814 - 40 H11 3.854 3.813 9.373 ha 1 LIG 0.139036 - 41 H12 1.437 5.038 8.306 hn 1 LIG 0.283603 - 42 H13 -1.347 3.864 11.027 h4 1 LIG 0.152512 - 43 H14 0.593 2.222 12.800 ha 1 LIG 0.162833 - 44 H15 -0.108 -0.033 13.625 ha 1 LIG 0.150830 - 45 H16 -3.051 1.073 11.770 h1 1 LIG 0.055851 - 46 H17 -1.510 0.234 11.650 h1 1 LIG 0.055851 - 47 H18 -1.782 1.450 12.928 h1 1 LIG 0.055851 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 41 1 - 40 22 23 2 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265021/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265021/vacuum_sybyl.mol2 deleted file mode 100644 index 853806f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265021/vacuum_sybyl.mol2 +++ /dev/null @@ -1,107 +0,0 @@ -@MOLECULE -LIG -47 51 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.104 13.569 C.aa 1 LIG 0.065231 - 2 O1 -3.874 -2.360 14.716 O.ab 1 LIG -0.353729 - 3 C2 -2.526 -2.111 14.817 C.ad 1 LIG 0.191326 - 4 C3 -1.745 -2.870 15.682 C.ae 1 LIG -0.222126 - 5 C4 -0.390 -2.610 15.814 C.af 1 LIG -0.225125 - 6 C5 0.220 -1.585 15.086 C.ah 1 LIG 0.271885 - 7 N1 1.604 -1.360 15.321 N.ai 1 LIG -0.567725 - 8 C6 2.537 -0.446 14.759 C.aj 1 LIG 0.445972 - 9 N2 2.183 0.371 13.722 N.ak 1 LIG -0.554332 - 10 C7 3.116 1.239 13.218 C.an 1 LIG 0.211576 - 11 C8 4.420 1.285 13.704 C.ao 1 LIG -0.119422 - 12 N3 4.747 0.489 14.761 N.ap 1 LIG 0.062485 - 13 C9 5.898 0.377 15.487 C.aq 1 LIG -0.164192 - 14 C10 5.587 -0.522 16.530 C.av 1 LIG 0.030590 - 15 N4 4.375 -1.042 16.374 N.aw 1 LIG -0.517637 - 16 C11 3.837 -0.392 15.326 C.ax 1 LIG 0.172540 - 17 C12 2.642 2.163 12.118 C.ay 1 LIG 0.103575 - 18 C13 3.548 2.640 11.160 C.az 1 LIG -0.193339 - 19 C14 3.154 3.468 10.098 C.bb 1 LIG -0.204536 - 20 C15 1.805 3.804 10.032 C.bc 1 LIG 0.069817 - 21 N5 1.088 4.564 9.132 N.bd 1 LIG -0.020259 - 22 N6 -0.203 4.633 9.456 N.bf 1 LIG -0.401678 - 23 C16 -0.378 3.949 10.560 C.bg 1 LIG -0.011388 - 24 C17 0.867 3.365 10.994 C.bh 1 LIG 0.063605 - 25 C18 1.288 2.547 12.053 C.bj 1 LIG -0.238531 - 26 C19 -0.555 -0.819 14.192 C.bk 1 LIG -0.297331 - 27 C20 -1.945 -1.089 14.062 C.bl 1 LIG 0.201212 - 28 O2 -2.754 -0.357 13.205 O.bm 1 LIG -0.349191 - 29 C21 -2.233 0.644 12.352 C.bn 1 LIG 0.064785 - 30 H1 -5.336 -3.252 13.587 H.bo 1 LIG 0.055378 - 31 H2 -3.789 -4.090 13.559 H.bp 1 LIG 0.055378 - 32 H3 -4.013 -2.580 12.644 H.bq 1 LIG 0.055378 - 33 H4 -2.193 -3.663 16.263 H.bs 1 LIG 0.156901 - 34 H5 0.199 -3.207 16.498 H.bt 1 LIG 0.187951 - 35 H6 1.990 -1.933 16.052 H.bu 1 LIG 0.362077 - 36 H7 5.182 1.964 13.343 H.bv 1 LIG 0.119769 - 37 H8 6.786 0.946 15.276 H.bw 1 LIG 0.147652 - 38 H9 6.227 -0.790 17.353 H.bx 1 LIG 0.147277 - 39 H10 4.588 2.344 11.225 H.by 1 LIG 0.141814 - 40 H11 3.854 3.813 9.373 H.bz 1 LIG 0.139036 - 41 H12 1.437 5.038 8.306 H.cb 1 LIG 0.283603 - 42 H13 -1.347 3.864 11.027 H.ci 1 LIG 0.152512 - 43 H14 0.593 2.222 12.800 H.cj 1 LIG 0.162833 - 44 H15 -0.108 -0.033 13.625 H.ck 1 LIG 0.150830 - 45 H16 -3.051 1.073 11.770 H.cm 1 LIG 0.055851 - 46 H17 -1.510 0.234 11.650 H.cn 1 LIG 0.055851 - 47 H18 -1.782 1.450 12.928 H.ct 1 LIG 0.055851 -@BOND - 1 1 2 1 - 2 1 30 1 - 3 1 31 1 - 4 1 32 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 33 1 - 10 5 6 2 - 11 5 34 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 35 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 36 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 37 1 - 27 14 15 1 - 28 14 38 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 39 1 - 34 19 20 2 - 35 19 40 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 41 1 - 40 22 23 2 - 41 23 24 1 - 42 23 42 1 - 43 24 25 2 - 44 25 43 1 - 45 26 27 2 - 46 26 44 1 - 47 27 28 1 - 48 28 29 1 - 49 29 45 1 - 50 29 46 1 - 51 29 47 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265022/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265022/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265022/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265022/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265022/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265022/L2.frcmod deleted file mode 100644 index 2859c7f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/L2.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of PISOXWXHEGHJBX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 308.200 1.456 -bc-bj 378.600 1.398 -bd-bf 450.700 1.317 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 262.900 1.463 -bg-bj 349.500 1.384 -bh-cj 375.900 1.097 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 378.600 1.398 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-ct 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cw 375.900 1.097 -bo-da 375.900 1.097 -bo-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-ct 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bj 68.800 120.020 -ay-bk-cn 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bj 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-ci 45.400 129.250 -bc-bj-bg 87.200 118.340 -bc-bj-bk 68.800 120.020 -bd-bc-bj 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-ci 64.300 118.470 -bf-bg-bh 82.500 120.180 -bf-bg-bj 85.900 117.850 -bg-bh-cj 61.500 108.780 -bg-bh-ck 61.500 108.780 -bg-bh-cm 61.500 108.780 -bg-bj-bk 87.200 118.340 -bh-bg-bj 64.200 124.360 -bj-bk-cn 48.700 119.880 -bl-bm-bn 87.300 119.200 -bm-bl-ct 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cw 62.400 109.780 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bh-ck 38.800 108.460 -cj-bh-cm 38.800 108.460 -ck-bh-cm 38.800 108.460 -cw-bo-da 38.800 108.460 -cw-bo-db 38.800 108.460 -da-bo-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bd-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bc-bg-bj-bk 1.100000 180.000 2.0 -ay-bj-bk-cn 1.100000 180.000 2.0 -ah-bm-bl-ct 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.90689 0.10780 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265022/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265022/L2.mol2 deleted file mode 100644 index 25d4767..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/L2.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L2 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 aa 1 L2 0.066693 - 2 O1 -3.873 -2.360 14.715 ab 1 L2 -0.361532 - 3 C2 -2.525 -2.111 14.817 ad 1 L2 0.187950 - 4 C3 -1.748 -2.873 15.678 ae 1 L2 -0.221858 - 5 C4 -0.391 -2.618 15.808 af 1 L2 -0.220488 - 6 C5 0.222 -1.589 15.086 ah 1 L2 0.273741 - 7 N1 1.607 -1.371 15.315 ai 1 L2 -0.566469 - 8 C6 2.535 -0.447 14.761 aj 1 L2 0.446036 - 9 N2 2.176 0.380 13.732 ak 1 L2 -0.553250 - 10 C7 3.111 1.238 13.218 an 1 L2 0.212068 - 11 C8 4.418 1.280 13.697 ao 1 L2 -0.118503 - 12 N3 4.746 0.488 14.758 ap 1 L2 0.063058 - 13 C9 5.899 0.378 15.484 aq 1 L2 -0.164168 - 14 C10 5.590 -0.528 16.527 av 1 L2 0.031198 - 15 N4 4.378 -1.044 16.371 aw 1 L2 -0.515340 - 16 C11 3.836 -0.392 15.326 ax 1 L2 0.172708 - 17 C12 2.635 2.160 12.121 ay 1 L2 0.110194 - 18 C13 3.546 2.645 11.165 az 1 L2 -0.193599 - 19 C14 3.147 3.464 10.111 bb 1 L2 -0.191382 - 20 C15 1.803 3.817 10.016 bc 1 L2 0.059171 - 21 C16 0.996 4.597 9.115 bd 1 L2 -0.014749 - 22 N5 -0.246 4.611 9.505 bf 1 L2 -0.417274 - 23 N6 -0.336 3.901 10.618 bg 1 L2 0.197834 - 24 C17 -1.627 3.783 11.269 bh 1 L2 -0.198335 - 25 C18 0.883 3.358 10.993 bj 1 L2 0.060557 - 26 C19 1.270 2.534 12.060 bk 1 L2 -0.260520 - 27 C20 -0.555 -0.815 14.199 bl 1 L2 -0.282298 - 28 C21 -1.944 -1.086 14.066 bm 1 L2 0.201110 - 29 O2 -2.751 -0.353 13.214 bn 1 L2 -0.375315 - 30 C22 -2.222 0.607 12.333 bo 1 L2 0.069156 - 31 H1 -5.336 -3.253 13.587 bp 1 L2 0.054491 - 32 H2 -3.787 -4.089 13.558 bq 1 L2 0.054491 - 33 H3 -4.013 -2.581 12.643 bs 1 L2 0.054491 - 34 H4 -2.199 -3.665 16.257 bt 1 L2 0.156057 - 35 H5 0.198 -3.219 16.488 bu 1 L2 0.190726 - 36 H6 2.005 -1.973 16.020 bv 1 L2 0.365820 - 37 H7 5.182 1.953 13.333 bw 1 L2 0.119419 - 38 H8 6.784 0.954 15.275 bx 1 L2 0.148117 - 39 H9 6.231 -0.800 17.350 by 1 L2 0.148824 - 40 H10 4.587 2.357 11.231 bz 1 L2 0.159748 - 41 H11 3.860 3.808 9.384 cb 1 L2 0.143095 - 42 H12 1.310 5.119 8.231 ci 1 L2 0.146948 - 43 H13 -1.563 4.183 12.278 cj 1 L2 0.102444 - 44 H14 -1.899 2.747 11.288 ck 1 L2 0.102444 - 45 H15 -2.409 4.314 10.719 cm 1 L2 0.102444 - 46 H16 0.568 2.200 12.800 cn 1 L2 0.134171 - 47 H17 -0.109 -0.021 13.637 ct 1 L2 0.163044 - 48 H18 -3.044 1.038 11.755 cw 1 L2 0.052277 - 49 H19 -1.516 0.177 11.624 da 1 L2 0.052277 - 50 H20 -1.747 1.412 12.893 db 1 L2 0.052277 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 25 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 24 1 - 42 23 25 1 - 43 24 43 1 - 44 24 44 1 - 45 24 45 1 - 46 25 26 2 - 47 26 46 1 - 48 27 28 2 - 49 27 47 1 - 50 28 29 1 - 51 29 30 1 - 52 30 48 1 - 53 30 49 1 - 54 30 50 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265022/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265022/leaprc_header deleted file mode 100644 index 936a75f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/leaprc_header +++ /dev/null @@ -1,53 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp3" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265022/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265022/ligand.ac deleted file mode 100644 index c408467..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/ligand.ac +++ /dev/null @@ -1,106 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H20 C22 N6 O2 -ATOM 1 C1 MOL 1 -4.257 -3.105 13.569 0.000000 c3 -ATOM 2 O1 MOL 1 -3.873 -2.360 14.715 0.000000 os -ATOM 3 C2 MOL 1 -2.525 -2.111 14.817 0.000000 ca -ATOM 4 C3 MOL 1 -1.748 -2.873 15.678 0.000000 ca -ATOM 5 C4 MOL 1 -0.391 -2.618 15.808 0.000000 ca -ATOM 6 C5 MOL 1 0.222 -1.589 15.086 0.000000 ca -ATOM 7 N1 MOL 1 1.607 -1.371 15.315 0.000000 nu -ATOM 8 C6 MOL 1 2.535 -0.447 14.761 0.000000 cc -ATOM 9 N2 MOL 1 2.176 0.380 13.732 0.000000 nd -ATOM 10 C7 MOL 1 3.111 1.238 13.218 0.000000 cd -ATOM 11 C8 MOL 1 4.418 1.280 13.697 0.000000 cc -ATOM 12 N3 MOL 1 4.746 0.488 14.758 0.000000 na -ATOM 13 C9 MOL 1 5.899 0.378 15.484 0.000000 cc -ATOM 14 C10 MOL 1 5.590 -0.528 16.527 0.000000 cd -ATOM 15 N4 MOL 1 4.378 -1.044 16.371 0.000000 nd -ATOM 16 C11 MOL 1 3.836 -0.392 15.326 0.000000 cc -ATOM 17 C12 MOL 1 2.635 2.160 12.121 0.000000 ca -ATOM 18 C13 MOL 1 3.546 2.645 11.165 0.000000 ca -ATOM 19 C14 MOL 1 3.147 3.464 10.111 0.000000 ca -ATOM 20 C15 MOL 1 1.803 3.817 10.016 0.000000 ca -ATOM 21 C16 MOL 1 0.996 4.597 9.115 0.000000 cc -ATOM 22 N5 MOL 1 -0.246 4.611 9.505 0.000000 nd -ATOM 23 N6 MOL 1 -0.336 3.901 10.618 0.000000 na -ATOM 24 C17 MOL 1 -1.627 3.783 11.269 0.000000 c3 -ATOM 25 C18 MOL 1 0.883 3.358 10.993 0.000000 ca -ATOM 26 C19 MOL 1 1.270 2.534 12.060 0.000000 ca -ATOM 27 C20 MOL 1 -0.555 -0.815 14.199 0.000000 ca -ATOM 28 C21 MOL 1 -1.944 -1.086 14.066 0.000000 ca -ATOM 29 O2 MOL 1 -2.751 -0.353 13.214 0.000000 os -ATOM 30 C22 MOL 1 -2.222 0.607 12.333 0.000000 c3 -ATOM 31 H1 MOL 1 -5.336 -3.253 13.587 0.000000 h1 -ATOM 32 H2 MOL 1 -3.787 -4.089 13.558 0.000000 h1 -ATOM 33 H3 MOL 1 -4.013 -2.581 12.643 0.000000 h1 -ATOM 34 H4 MOL 1 -2.199 -3.665 16.257 0.000000 ha -ATOM 35 H5 MOL 1 0.198 -3.219 16.488 0.000000 ha -ATOM 36 H6 MOL 1 2.005 -1.973 16.020 0.000000 hn -ATOM 37 H7 MOL 1 5.182 1.953 13.333 0.000000 h4 -ATOM 38 H8 MOL 1 6.784 0.954 15.275 0.000000 h4 -ATOM 39 H9 MOL 1 6.231 -0.800 17.350 0.000000 h4 -ATOM 40 H10 MOL 1 4.587 2.357 11.231 0.000000 ha -ATOM 41 H11 MOL 1 3.860 3.808 9.384 0.000000 ha -ATOM 42 H12 MOL 1 1.310 5.119 8.231 0.000000 h4 -ATOM 43 H13 MOL 1 -1.563 4.183 12.278 0.000000 h1 -ATOM 44 H14 MOL 1 -1.899 2.747 11.288 0.000000 h1 -ATOM 45 H15 MOL 1 -2.409 4.314 10.719 0.000000 h1 -ATOM 46 H16 MOL 1 0.568 2.200 12.800 0.000000 ha -ATOM 47 H17 MOL 1 -0.109 -0.021 13.637 0.000000 ha -ATOM 48 H18 MOL 1 -3.044 1.038 11.755 0.000000 h1 -ATOM 49 H19 MOL 1 -1.516 0.177 11.624 0.000000 h1 -ATOM 50 H20 MOL 1 -1.747 1.412 12.893 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 28 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 34 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 35 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 27 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 36 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 37 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 38 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 39 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 26 8 C12 C19 -BOND 32 18 19 8 C13 C14 -BOND 33 18 40 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 41 1 C14 H11 -BOND 36 20 21 1 C15 C16 -BOND 37 20 25 8 C15 C18 -BOND 38 21 22 2 C16 N5 -BOND 39 21 42 1 C16 H12 -BOND 40 22 23 1 N5 N6 -BOND 41 23 24 1 N6 C17 -BOND 42 23 25 1 N6 C18 -BOND 43 24 43 1 C17 H13 -BOND 44 24 44 1 C17 H14 -BOND 45 24 45 1 C17 H15 -BOND 46 25 26 7 C18 C19 -BOND 47 26 46 1 C19 H16 -BOND 48 27 28 7 C20 C21 -BOND 49 27 47 1 C20 H17 -BOND 50 28 29 1 C21 O2 -BOND 51 29 30 1 O2 C22 -BOND 52 30 48 1 C22 H18 -BOND 53 30 49 1 C22 H19 -BOND 54 30 50 1 C22 H20 diff --git a/atm/syk/input/forcefield/CHEMBL3265022/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265022/ligand.stxff deleted file mode 100644 index 27625ec..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/ligand.stxff +++ /dev/null @@ -1,154 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm c3 na ca harmonic 124.360 64.200 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na c3 amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm c3 ca na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265022/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265022/vacuum.frcmod deleted file mode 100644 index 2859c7f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/vacuum.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of PISOXWXHEGHJBX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 308.200 1.456 -bc-bj 378.600 1.398 -bd-bf 450.700 1.317 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 262.900 1.463 -bg-bj 349.500 1.384 -bh-cj 375.900 1.097 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 378.600 1.398 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-ct 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cw 375.900 1.097 -bo-da 375.900 1.097 -bo-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-ct 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bj 68.800 120.020 -ay-bk-cn 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bj 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-ci 45.400 129.250 -bc-bj-bg 87.200 118.340 -bc-bj-bk 68.800 120.020 -bd-bc-bj 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-ci 64.300 118.470 -bf-bg-bh 82.500 120.180 -bf-bg-bj 85.900 117.850 -bg-bh-cj 61.500 108.780 -bg-bh-ck 61.500 108.780 -bg-bh-cm 61.500 108.780 -bg-bj-bk 87.200 118.340 -bh-bg-bj 64.200 124.360 -bj-bk-cn 48.700 119.880 -bl-bm-bn 87.300 119.200 -bm-bl-ct 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cw 62.400 109.780 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bh-ck 38.800 108.460 -cj-bh-cm 38.800 108.460 -ck-bh-cm 38.800 108.460 -cw-bo-da 38.800 108.460 -cw-bo-db 38.800 108.460 -da-bo-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bd-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bc-bg-bj-bk 1.100000 180.000 2.0 -ay-bj-bk-cn 1.100000 180.000 2.0 -ah-bm-bl-ct 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.90689 0.10780 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265022/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265022/vacuum.mol2 deleted file mode 100644 index 0a1a9b6..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/vacuum.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 aa 1 LIG 0.066693 - 2 O1 -3.873 -2.360 14.715 ab 1 LIG -0.361532 - 3 C2 -2.525 -2.111 14.817 ad 1 LIG 0.187950 - 4 C3 -1.748 -2.873 15.678 ae 1 LIG -0.221858 - 5 C4 -0.391 -2.618 15.808 af 1 LIG -0.220488 - 6 C5 0.222 -1.589 15.086 ah 1 LIG 0.273741 - 7 N1 1.607 -1.371 15.315 ai 1 LIG -0.566469 - 8 C6 2.535 -0.447 14.761 aj 1 LIG 0.446036 - 9 N2 2.176 0.380 13.732 ak 1 LIG -0.553250 - 10 C7 3.111 1.238 13.218 an 1 LIG 0.212068 - 11 C8 4.418 1.280 13.697 ao 1 LIG -0.118503 - 12 N3 4.746 0.488 14.758 ap 1 LIG 0.063058 - 13 C9 5.899 0.378 15.484 aq 1 LIG -0.164168 - 14 C10 5.590 -0.528 16.527 av 1 LIG 0.031198 - 15 N4 4.378 -1.044 16.371 aw 1 LIG -0.515340 - 16 C11 3.836 -0.392 15.326 ax 1 LIG 0.172708 - 17 C12 2.635 2.160 12.121 ay 1 LIG 0.110194 - 18 C13 3.546 2.645 11.165 az 1 LIG -0.193599 - 19 C14 3.147 3.464 10.111 bb 1 LIG -0.191382 - 20 C15 1.803 3.817 10.016 bc 1 LIG 0.059171 - 21 C16 0.996 4.597 9.115 bd 1 LIG -0.014749 - 22 N5 -0.246 4.611 9.505 bf 1 LIG -0.417274 - 23 N6 -0.336 3.901 10.618 bg 1 LIG 0.197834 - 24 C17 -1.627 3.783 11.269 bh 1 LIG -0.198335 - 25 C18 0.883 3.358 10.993 bj 1 LIG 0.060557 - 26 C19 1.270 2.534 12.060 bk 1 LIG -0.260520 - 27 C20 -0.555 -0.815 14.199 bl 1 LIG -0.282298 - 28 C21 -1.944 -1.086 14.066 bm 1 LIG 0.201110 - 29 O2 -2.751 -0.353 13.214 bn 1 LIG -0.375315 - 30 C22 -2.222 0.607 12.333 bo 1 LIG 0.069156 - 31 H1 -5.336 -3.253 13.587 bp 1 LIG 0.054491 - 32 H2 -3.787 -4.089 13.558 bq 1 LIG 0.054491 - 33 H3 -4.013 -2.581 12.643 bs 1 LIG 0.054491 - 34 H4 -2.199 -3.665 16.257 bt 1 LIG 0.156057 - 35 H5 0.198 -3.219 16.488 bu 1 LIG 0.190726 - 36 H6 2.005 -1.973 16.020 bv 1 LIG 0.365820 - 37 H7 5.182 1.953 13.333 bw 1 LIG 0.119419 - 38 H8 6.784 0.954 15.275 bx 1 LIG 0.148117 - 39 H9 6.231 -0.800 17.350 by 1 LIG 0.148824 - 40 H10 4.587 2.357 11.231 bz 1 LIG 0.159748 - 41 H11 3.860 3.808 9.384 cb 1 LIG 0.143095 - 42 H12 1.310 5.119 8.231 ci 1 LIG 0.146948 - 43 H13 -1.563 4.183 12.278 cj 1 LIG 0.102444 - 44 H14 -1.899 2.747 11.288 ck 1 LIG 0.102444 - 45 H15 -2.409 4.314 10.719 cm 1 LIG 0.102444 - 46 H16 0.568 2.200 12.800 cn 1 LIG 0.134171 - 47 H17 -0.109 -0.021 13.637 ct 1 LIG 0.163044 - 48 H18 -3.044 1.038 11.755 cw 1 LIG 0.052277 - 49 H19 -1.516 0.177 11.624 da 1 LIG 0.052277 - 50 H20 -1.747 1.412 12.893 db 1 LIG 0.052277 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 25 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 24 1 - 42 23 25 1 - 43 24 43 1 - 44 24 44 1 - 45 24 45 1 - 46 25 26 2 - 47 26 46 1 - 48 27 28 2 - 49 27 47 1 - 50 28 29 1 - 51 29 30 1 - 52 30 48 1 - 53 30 49 1 - 54 30 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265022/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265022/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265022/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265022/vacuum_gaff.frcmod deleted file mode 100644 index 2859c7f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/vacuum_gaff.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of PISOXWXHEGHJBX-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 308.200 1.456 -bc-bj 378.600 1.398 -bd-bf 450.700 1.317 -bd-ci 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 262.900 1.463 -bg-bj 349.500 1.384 -bh-cj 375.900 1.097 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 378.600 1.398 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-ct 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cw 375.900 1.097 -bo-da 375.900 1.097 -bo-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-ct 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bj 68.800 120.020 -ay-bk-cn 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bj 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-ci 45.400 129.250 -bc-bj-bg 87.200 118.340 -bc-bj-bk 68.800 120.020 -bd-bc-bj 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-ci 64.300 118.470 -bf-bg-bh 82.500 120.180 -bf-bg-bj 85.900 117.850 -bg-bh-cj 61.500 108.780 -bg-bh-ck 61.500 108.780 -bg-bh-cm 61.500 108.780 -bg-bj-bk 87.200 118.340 -bh-bg-bj 64.200 124.360 -bj-bk-cn 48.700 119.880 -bl-bm-bn 87.300 119.200 -bm-bl-ct 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cw 62.400 109.780 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bh-ck 38.800 108.460 -cj-bh-cm 38.800 108.460 -ck-bh-cm 38.800 108.460 -cw-bo-da 38.800 108.460 -cw-bo-db 38.800 108.460 -da-bo-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bd-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bf-bd-ci 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bc-bg-bj-bk 1.100000 180.000 2.0 -ay-bj-bk-cn 1.100000 180.000 2.0 -ah-bm-bl-ct 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.90689 0.10780 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265022/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265022/vacuum_stxat.mol2 deleted file mode 100644 index fbb4545..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/vacuum_stxat.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 c3 1 LIG 0.066693 - 2 O1 -3.873 -2.360 14.715 os 1 LIG -0.361532 - 3 C2 -2.525 -2.111 14.817 ca 1 LIG 0.187950 - 4 C3 -1.748 -2.873 15.678 ca 1 LIG -0.221858 - 5 C4 -0.391 -2.618 15.808 ca 1 LIG -0.220488 - 6 C5 0.222 -1.589 15.086 ca 1 LIG 0.273741 - 7 N1 1.607 -1.371 15.315 nu 1 LIG -0.566469 - 8 C6 2.535 -0.447 14.761 cc 1 LIG 0.446036 - 9 N2 2.176 0.380 13.732 nd 1 LIG -0.553250 - 10 C7 3.111 1.238 13.218 cd 1 LIG 0.212068 - 11 C8 4.418 1.280 13.697 cc 1 LIG -0.118503 - 12 N3 4.746 0.488 14.758 na 1 LIG 0.063058 - 13 C9 5.899 0.378 15.484 cc 1 LIG -0.164168 - 14 C10 5.590 -0.528 16.527 cd 1 LIG 0.031198 - 15 N4 4.378 -1.044 16.371 nd 1 LIG -0.515340 - 16 C11 3.836 -0.392 15.326 cc 1 LIG 0.172708 - 17 C12 2.635 2.160 12.121 ca 1 LIG 0.110194 - 18 C13 3.546 2.645 11.165 ca 1 LIG -0.193599 - 19 C14 3.147 3.464 10.111 ca 1 LIG -0.191382 - 20 C15 1.803 3.817 10.016 ca 1 LIG 0.059171 - 21 C16 0.996 4.597 9.115 cc 1 LIG -0.014749 - 22 N5 -0.246 4.611 9.505 nd 1 LIG -0.417274 - 23 N6 -0.336 3.901 10.618 na 1 LIG 0.197834 - 24 C17 -1.627 3.783 11.269 c3 1 LIG -0.198335 - 25 C18 0.883 3.358 10.993 ca 1 LIG 0.060557 - 26 C19 1.270 2.534 12.060 ca 1 LIG -0.260520 - 27 C20 -0.555 -0.815 14.199 ca 1 LIG -0.282298 - 28 C21 -1.944 -1.086 14.066 ca 1 LIG 0.201110 - 29 O2 -2.751 -0.353 13.214 os 1 LIG -0.375315 - 30 C22 -2.222 0.607 12.333 c3 1 LIG 0.069156 - 31 H1 -5.336 -3.253 13.587 h1 1 LIG 0.054491 - 32 H2 -3.787 -4.089 13.558 h1 1 LIG 0.054491 - 33 H3 -4.013 -2.581 12.643 h1 1 LIG 0.054491 - 34 H4 -2.199 -3.665 16.257 ha 1 LIG 0.156057 - 35 H5 0.198 -3.219 16.488 ha 1 LIG 0.190726 - 36 H6 2.005 -1.973 16.020 hn 1 LIG 0.365820 - 37 H7 5.182 1.953 13.333 h4 1 LIG 0.119419 - 38 H8 6.784 0.954 15.275 h4 1 LIG 0.148117 - 39 H9 6.231 -0.800 17.350 h4 1 LIG 0.148824 - 40 H10 4.587 2.357 11.231 ha 1 LIG 0.159748 - 41 H11 3.860 3.808 9.384 ha 1 LIG 0.143095 - 42 H12 1.310 5.119 8.231 h4 1 LIG 0.146948 - 43 H13 -1.563 4.183 12.278 h1 1 LIG 0.102444 - 44 H14 -1.899 2.747 11.288 h1 1 LIG 0.102444 - 45 H15 -2.409 4.314 10.719 h1 1 LIG 0.102444 - 46 H16 0.568 2.200 12.800 ha 1 LIG 0.134171 - 47 H17 -0.109 -0.021 13.637 ha 1 LIG 0.163044 - 48 H18 -3.044 1.038 11.755 h1 1 LIG 0.052277 - 49 H19 -1.516 0.177 11.624 h1 1 LIG 0.052277 - 50 H20 -1.747 1.412 12.893 h1 1 LIG 0.052277 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 25 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 24 1 - 42 23 25 1 - 43 24 43 1 - 44 24 44 1 - 45 24 45 1 - 46 25 26 2 - 47 26 46 1 - 48 27 28 2 - 49 27 47 1 - 50 28 29 1 - 51 29 30 1 - 52 30 48 1 - 53 30 49 1 - 54 30 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265022/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265022/vacuum_sybyl.mol2 deleted file mode 100644 index 8822ffd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265022/vacuum_sybyl.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 C.aa 1 LIG 0.066693 - 2 O1 -3.873 -2.360 14.715 O.ab 1 LIG -0.361532 - 3 C2 -2.525 -2.111 14.817 C.ad 1 LIG 0.187950 - 4 C3 -1.748 -2.873 15.678 C.ae 1 LIG -0.221858 - 5 C4 -0.391 -2.618 15.808 C.af 1 LIG -0.220488 - 6 C5 0.222 -1.589 15.086 C.ah 1 LIG 0.273741 - 7 N1 1.607 -1.371 15.315 N.ai 1 LIG -0.566469 - 8 C6 2.535 -0.447 14.761 C.aj 1 LIG 0.446036 - 9 N2 2.176 0.380 13.732 N.ak 1 LIG -0.553250 - 10 C7 3.111 1.238 13.218 C.an 1 LIG 0.212068 - 11 C8 4.418 1.280 13.697 C.ao 1 LIG -0.118503 - 12 N3 4.746 0.488 14.758 N.ap 1 LIG 0.063058 - 13 C9 5.899 0.378 15.484 C.aq 1 LIG -0.164168 - 14 C10 5.590 -0.528 16.527 C.av 1 LIG 0.031198 - 15 N4 4.378 -1.044 16.371 N.aw 1 LIG -0.515340 - 16 C11 3.836 -0.392 15.326 C.ax 1 LIG 0.172708 - 17 C12 2.635 2.160 12.121 C.ay 1 LIG 0.110194 - 18 C13 3.546 2.645 11.165 C.az 1 LIG -0.193599 - 19 C14 3.147 3.464 10.111 C.bb 1 LIG -0.191382 - 20 C15 1.803 3.817 10.016 C.bc 1 LIG 0.059171 - 21 C16 0.996 4.597 9.115 C.bd 1 LIG -0.014749 - 22 N5 -0.246 4.611 9.505 N.bf 1 LIG -0.417274 - 23 N6 -0.336 3.901 10.618 N.bg 1 LIG 0.197834 - 24 C17 -1.627 3.783 11.269 C.bh 1 LIG -0.198335 - 25 C18 0.883 3.358 10.993 C.bj 1 LIG 0.060557 - 26 C19 1.270 2.534 12.060 C.bk 1 LIG -0.260520 - 27 C20 -0.555 -0.815 14.199 C.bl 1 LIG -0.282298 - 28 C21 -1.944 -1.086 14.066 C.bm 1 LIG 0.201110 - 29 O2 -2.751 -0.353 13.214 O.bn 1 LIG -0.375315 - 30 C22 -2.222 0.607 12.333 C.bo 1 LIG 0.069156 - 31 H1 -5.336 -3.253 13.587 H.bp 1 LIG 0.054491 - 32 H2 -3.787 -4.089 13.558 H.bq 1 LIG 0.054491 - 33 H3 -4.013 -2.581 12.643 H.bs 1 LIG 0.054491 - 34 H4 -2.199 -3.665 16.257 H.bt 1 LIG 0.156057 - 35 H5 0.198 -3.219 16.488 H.bu 1 LIG 0.190726 - 36 H6 2.005 -1.973 16.020 H.bv 1 LIG 0.365820 - 37 H7 5.182 1.953 13.333 H.bw 1 LIG 0.119419 - 38 H8 6.784 0.954 15.275 H.bx 1 LIG 0.148117 - 39 H9 6.231 -0.800 17.350 H.by 1 LIG 0.148824 - 40 H10 4.587 2.357 11.231 H.bz 1 LIG 0.159748 - 41 H11 3.860 3.808 9.384 H.cb 1 LIG 0.143095 - 42 H12 1.310 5.119 8.231 H.ci 1 LIG 0.146948 - 43 H13 -1.563 4.183 12.278 H.cj 1 LIG 0.102444 - 44 H14 -1.899 2.747 11.288 H.ck 1 LIG 0.102444 - 45 H15 -2.409 4.314 10.719 H.cm 1 LIG 0.102444 - 46 H16 0.568 2.200 12.800 H.cn 1 LIG 0.134171 - 47 H17 -0.109 -0.021 13.637 H.ct 1 LIG 0.163044 - 48 H18 -3.044 1.038 11.755 H.cw 1 LIG 0.052277 - 49 H19 -1.516 0.177 11.624 H.da 1 LIG 0.052277 - 50 H20 -1.747 1.412 12.893 H.db 1 LIG 0.052277 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 25 1 - 38 21 22 2 - 39 21 42 1 - 40 22 23 1 - 41 23 24 1 - 42 23 25 1 - 43 24 43 1 - 44 24 44 1 - 45 24 45 1 - 46 25 26 2 - 47 26 46 1 - 48 27 28 2 - 49 27 47 1 - 50 28 29 1 - 51 29 30 1 - 52 30 48 1 - 53 30 49 1 - 54 30 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265023/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265023/L1.frcmod deleted file mode 100644 index aa14ac2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/L1.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of SAASNVMQQSXUNP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 378.600 1.398 -bc-bh 349.500 1.384 -bd-bf 308.200 1.456 -bd-bk 378.600 1.398 -bf-bg 450.700 1.317 -bf-ci 403.900 1.082 -bg-bh 302.400 1.354 -bh-bj 262.900 1.463 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-ct 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cw 375.900 1.097 -bo-da 375.900 1.097 -bo-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-ct 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bd 68.800 120.020 -ay-bk-cn 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bh 87.200 118.340 -bc-bb-cb 48.700 119.880 -bc-bd-bf 67.100 120.790 -bc-bd-bk 68.800 120.020 -bc-bh-bg 85.900 117.850 -bc-bh-bj 64.200 124.360 -bd-bc-bh 87.200 118.340 -bd-bf-bg 85.300 123.240 -bd-bf-ci 45.400 129.250 -bd-bk-cn 48.700 119.880 -bf-bd-bk 67.100 120.790 -bf-bg-bh 93.800 103.820 -bg-bf-ci 64.300 118.470 -bg-bh-bj 82.500 120.180 -bh-bj-cj 61.500 108.780 -bh-bj-ck 61.500 108.780 -bh-bj-cm 61.500 108.780 -bl-bm-bn 87.300 119.200 -bm-bl-ct 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cw 62.400 109.780 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cw-bo-da 38.800 108.460 -cw-bo-db 38.800 108.460 -da-bo-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bd-bk-cn 1.100000 180.000 2.0 -ah-bm-bl-ct 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.79919 0.20420 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265023/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265023/L1.mol2 deleted file mode 100644 index 90618f1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/L1.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L1 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.106 13.567 aa 1 L1 0.065816 - 2 O1 -3.873 -2.361 14.713 ab 1 L1 -0.354758 - 3 C2 -2.525 -2.110 14.815 ad 1 L1 0.190549 - 4 C3 -1.752 -2.869 15.682 ae 1 L1 -0.222201 - 5 C4 -0.392 -2.609 15.819 af 1 L1 -0.223986 - 6 C5 0.219 -1.585 15.093 ah 1 L1 0.272770 - 7 N1 1.602 -1.359 15.333 ai 1 L1 -0.567792 - 8 C6 2.527 -0.436 14.772 aj 1 L1 0.445900 - 9 N2 2.159 0.395 13.742 ak 1 L1 -0.556818 - 10 C7 3.105 1.238 13.219 an 1 L1 0.211071 - 11 C8 4.409 1.280 13.701 ao 1 L1 -0.119095 - 12 N3 4.739 0.491 14.758 ap 1 L1 0.062881 - 13 C9 5.897 0.385 15.484 aq 1 L1 -0.163932 - 14 C10 5.597 -0.538 16.518 av 1 L1 0.030783 - 15 N4 4.383 -1.046 16.366 aw 1 L1 -0.516858 - 16 C11 3.833 -0.389 15.327 ax 1 L1 0.172220 - 17 C12 2.657 2.147 12.111 ay 1 L1 0.103239 - 18 C13 3.590 2.639 11.175 az 1 L1 -0.187648 - 19 C14 3.235 3.501 10.133 bb 1 L1 -0.203565 - 20 C15 1.892 3.838 10.055 bc 1 L1 0.059372 - 21 C16 0.917 3.342 10.973 bd 1 L1 0.060032 - 22 C17 -0.304 3.932 10.529 bf 1 L1 -0.014640 - 23 N5 -0.099 4.605 9.441 bg 1 L1 -0.416382 - 24 N6 1.196 4.645 9.198 bh 1 L1 0.200183 - 25 C18 1.704 5.475 8.096 bj 1 L1 -0.199956 - 26 C19 1.302 2.494 12.008 bk 1 L1 -0.248043 - 27 C20 -0.554 -0.816 14.194 bl 1 L1 -0.299958 - 28 C21 -1.940 -1.084 14.062 bm 1 L1 0.201864 - 29 O2 -2.743 -0.342 13.212 bn 1 L1 -0.348535 - 30 C22 -2.213 0.637 12.336 bo 1 L1 0.061952 - 31 H1 -5.338 -3.248 13.582 bp 1 L1 0.054528 - 32 H2 -3.791 -4.092 13.561 bq 1 L1 0.054528 - 33 H3 -4.004 -2.587 12.641 bs 1 L1 0.054528 - 34 H4 -2.210 -3.658 16.263 bt 1 L1 0.154510 - 35 H5 0.196 -3.200 16.507 bu 1 L1 0.143971 - 36 H6 1.997 -1.948 16.059 bv 1 L1 0.363676 - 37 H7 5.171 1.951 13.335 bw 1 L1 0.119899 - 38 H8 6.778 0.973 15.277 bx 1 L1 0.148217 - 39 H9 6.240 -0.823 17.341 by 1 L1 0.147633 - 40 H10 4.615 2.332 11.255 bz 1 L1 0.156521 - 41 H11 3.965 3.870 9.422 cb 1 L1 0.140430 - 42 H12 -1.280 3.849 10.957 ci 1 L1 0.147087 - 43 H13 2.199 4.839 7.382 cj 1 L1 0.104087 - 44 H14 2.413 6.216 8.489 ck 1 L1 0.104087 - 45 H15 0.933 5.947 7.475 cm 1 L1 0.104087 - 46 H16 0.577 2.123 12.718 cn 1 L1 0.139135 - 47 H17 -0.114 -0.022 13.624 ct 1 L1 0.196458 - 48 H18 -3.036 1.062 11.758 cw 1 L1 0.057384 - 49 H19 -1.505 0.199 11.632 da 1 L1 0.057384 - 50 H20 -1.749 1.444 12.899 db 1 L1 0.057384 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 26 2 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 24 25 1 - 44 25 43 1 - 45 25 44 1 - 46 25 45 1 - 47 26 46 1 - 48 27 28 2 - 49 27 47 1 - 50 28 29 1 - 51 29 30 1 - 52 30 48 1 - 53 30 49 1 - 54 30 50 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265023/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265023/L2.frcmod deleted file mode 100644 index aa14ac2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/L2.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of SAASNVMQQSXUNP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 378.600 1.398 -bc-bh 349.500 1.384 -bd-bf 308.200 1.456 -bd-bk 378.600 1.398 -bf-bg 450.700 1.317 -bf-ci 403.900 1.082 -bg-bh 302.400 1.354 -bh-bj 262.900 1.463 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-ct 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cw 375.900 1.097 -bo-da 375.900 1.097 -bo-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-ct 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bd 68.800 120.020 -ay-bk-cn 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bh 87.200 118.340 -bc-bb-cb 48.700 119.880 -bc-bd-bf 67.100 120.790 -bc-bd-bk 68.800 120.020 -bc-bh-bg 85.900 117.850 -bc-bh-bj 64.200 124.360 -bd-bc-bh 87.200 118.340 -bd-bf-bg 85.300 123.240 -bd-bf-ci 45.400 129.250 -bd-bk-cn 48.700 119.880 -bf-bd-bk 67.100 120.790 -bf-bg-bh 93.800 103.820 -bg-bf-ci 64.300 118.470 -bg-bh-bj 82.500 120.180 -bh-bj-cj 61.500 108.780 -bh-bj-ck 61.500 108.780 -bh-bj-cm 61.500 108.780 -bl-bm-bn 87.300 119.200 -bm-bl-ct 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cw 62.400 109.780 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cw-bo-da 38.800 108.460 -cw-bo-db 38.800 108.460 -da-bo-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bd-bk-cn 1.100000 180.000 2.0 -ah-bm-bl-ct 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.79919 0.20420 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265023/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265023/L2.mol2 deleted file mode 100644 index de88789..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/L2.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L2 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.106 13.567 aa 1 L2 0.065816 - 2 O1 -3.873 -2.361 14.713 ab 1 L2 -0.354758 - 3 C2 -2.525 -2.110 14.815 ad 1 L2 0.190549 - 4 C3 -1.752 -2.869 15.682 ae 1 L2 -0.222201 - 5 C4 -0.392 -2.609 15.819 af 1 L2 -0.223986 - 6 C5 0.219 -1.585 15.093 ah 1 L2 0.272770 - 7 N1 1.602 -1.359 15.333 ai 1 L2 -0.567792 - 8 C6 2.527 -0.436 14.772 aj 1 L2 0.445900 - 9 N2 2.159 0.395 13.742 ak 1 L2 -0.556818 - 10 C7 3.105 1.238 13.219 an 1 L2 0.211071 - 11 C8 4.409 1.280 13.701 ao 1 L2 -0.119095 - 12 N3 4.739 0.491 14.758 ap 1 L2 0.062881 - 13 C9 5.897 0.385 15.484 aq 1 L2 -0.163932 - 14 C10 5.597 -0.538 16.518 av 1 L2 0.030783 - 15 N4 4.383 -1.046 16.366 aw 1 L2 -0.516858 - 16 C11 3.833 -0.389 15.327 ax 1 L2 0.172220 - 17 C12 2.657 2.147 12.111 ay 1 L2 0.103239 - 18 C13 3.590 2.639 11.175 az 1 L2 -0.187648 - 19 C14 3.235 3.501 10.133 bb 1 L2 -0.203565 - 20 C15 1.892 3.838 10.055 bc 1 L2 0.059372 - 21 C16 0.917 3.342 10.973 bd 1 L2 0.060032 - 22 C17 -0.304 3.932 10.529 bf 1 L2 -0.014640 - 23 N5 -0.099 4.605 9.441 bg 1 L2 -0.416382 - 24 N6 1.196 4.645 9.198 bh 1 L2 0.200183 - 25 C18 1.704 5.475 8.096 bj 1 L2 -0.199956 - 26 C19 1.302 2.494 12.008 bk 1 L2 -0.248043 - 27 C20 -0.554 -0.816 14.194 bl 1 L2 -0.299958 - 28 C21 -1.940 -1.084 14.062 bm 1 L2 0.201864 - 29 O2 -2.743 -0.342 13.212 bn 1 L2 -0.348535 - 30 C22 -2.213 0.637 12.336 bo 1 L2 0.061952 - 31 H1 -5.338 -3.248 13.582 bp 1 L2 0.054528 - 32 H2 -3.791 -4.092 13.561 bq 1 L2 0.054528 - 33 H3 -4.004 -2.587 12.641 bs 1 L2 0.054528 - 34 H4 -2.210 -3.658 16.263 bt 1 L2 0.154510 - 35 H5 0.196 -3.200 16.507 bu 1 L2 0.143971 - 36 H6 1.997 -1.948 16.059 bv 1 L2 0.363676 - 37 H7 5.171 1.951 13.335 bw 1 L2 0.119899 - 38 H8 6.778 0.973 15.277 bx 1 L2 0.148217 - 39 H9 6.240 -0.823 17.341 by 1 L2 0.147633 - 40 H10 4.615 2.332 11.255 bz 1 L2 0.156521 - 41 H11 3.965 3.870 9.422 cb 1 L2 0.140430 - 42 H12 -1.280 3.849 10.957 ci 1 L2 0.147087 - 43 H13 2.199 4.839 7.382 cj 1 L2 0.104087 - 44 H14 2.413 6.216 8.489 ck 1 L2 0.104087 - 45 H15 0.933 5.947 7.475 cm 1 L2 0.104087 - 46 H16 0.577 2.123 12.718 cn 1 L2 0.139135 - 47 H17 -0.114 -0.022 13.624 ct 1 L2 0.196458 - 48 H18 -3.036 1.062 11.758 cw 1 L2 0.057384 - 49 H19 -1.505 0.199 11.632 da 1 L2 0.057384 - 50 H20 -1.749 1.444 12.899 db 1 L2 0.057384 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 26 2 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 24 25 1 - 44 25 43 1 - 45 25 44 1 - 46 25 45 1 - 47 26 46 1 - 48 27 28 2 - 49 27 47 1 - 50 28 29 1 - 51 29 30 1 - 52 30 48 1 - 53 30 49 1 - 54 30 50 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265023/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265023/leaprc_header deleted file mode 100644 index 2a84c88..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/leaprc_header +++ /dev/null @@ -1,53 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "N" "sp2" } - { "bh" "N" "sp3" } - { "bj" "C" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265023/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265023/ligand.ac deleted file mode 100644 index cf0f6d0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/ligand.ac +++ /dev/null @@ -1,106 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H20 C22 N6 O2 -ATOM 1 C1 MOL 1 -4.257 -3.106 13.567 0.000000 c3 -ATOM 2 O1 MOL 1 -3.873 -2.361 14.713 0.000000 os -ATOM 3 C2 MOL 1 -2.525 -2.110 14.815 0.000000 ca -ATOM 4 C3 MOL 1 -1.752 -2.869 15.682 0.000000 ca -ATOM 5 C4 MOL 1 -0.392 -2.609 15.819 0.000000 ca -ATOM 6 C5 MOL 1 0.219 -1.585 15.093 0.000000 ca -ATOM 7 N1 MOL 1 1.602 -1.359 15.333 0.000000 nu -ATOM 8 C6 MOL 1 2.527 -0.436 14.772 0.000000 cc -ATOM 9 N2 MOL 1 2.159 0.395 13.742 0.000000 nd -ATOM 10 C7 MOL 1 3.105 1.238 13.219 0.000000 cd -ATOM 11 C8 MOL 1 4.409 1.280 13.701 0.000000 cc -ATOM 12 N3 MOL 1 4.739 0.491 14.758 0.000000 na -ATOM 13 C9 MOL 1 5.897 0.385 15.484 0.000000 cc -ATOM 14 C10 MOL 1 5.597 -0.538 16.518 0.000000 cd -ATOM 15 N4 MOL 1 4.383 -1.046 16.366 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.389 15.327 0.000000 cc -ATOM 17 C12 MOL 1 2.657 2.147 12.111 0.000000 ca -ATOM 18 C13 MOL 1 3.590 2.639 11.175 0.000000 ca -ATOM 19 C14 MOL 1 3.235 3.501 10.133 0.000000 ca -ATOM 20 C15 MOL 1 1.892 3.838 10.055 0.000000 ca -ATOM 21 C16 MOL 1 0.917 3.342 10.973 0.000000 ca -ATOM 22 C17 MOL 1 -0.304 3.932 10.529 0.000000 cc -ATOM 23 N5 MOL 1 -0.099 4.605 9.441 0.000000 nd -ATOM 24 N6 MOL 1 1.196 4.645 9.198 0.000000 na -ATOM 25 C18 MOL 1 1.704 5.475 8.096 0.000000 c3 -ATOM 26 C19 MOL 1 1.302 2.494 12.008 0.000000 ca -ATOM 27 C20 MOL 1 -0.554 -0.816 14.194 0.000000 ca -ATOM 28 C21 MOL 1 -1.940 -1.084 14.062 0.000000 ca -ATOM 29 O2 MOL 1 -2.743 -0.342 13.212 0.000000 os -ATOM 30 C22 MOL 1 -2.213 0.637 12.336 0.000000 c3 -ATOM 31 H1 MOL 1 -5.338 -3.248 13.582 0.000000 h1 -ATOM 32 H2 MOL 1 -3.791 -4.092 13.561 0.000000 h1 -ATOM 33 H3 MOL 1 -4.004 -2.587 12.641 0.000000 h1 -ATOM 34 H4 MOL 1 -2.210 -3.658 16.263 0.000000 ha -ATOM 35 H5 MOL 1 0.196 -3.200 16.507 0.000000 ha -ATOM 36 H6 MOL 1 1.997 -1.948 16.059 0.000000 hn -ATOM 37 H7 MOL 1 5.171 1.951 13.335 0.000000 h4 -ATOM 38 H8 MOL 1 6.778 0.973 15.277 0.000000 h4 -ATOM 39 H9 MOL 1 6.240 -0.823 17.341 0.000000 h4 -ATOM 40 H10 MOL 1 4.615 2.332 11.255 0.000000 ha -ATOM 41 H11 MOL 1 3.965 3.870 9.422 0.000000 ha -ATOM 42 H12 MOL 1 -1.280 3.849 10.957 0.000000 h4 -ATOM 43 H13 MOL 1 2.199 4.839 7.382 0.000000 h1 -ATOM 44 H14 MOL 1 2.413 6.216 8.489 0.000000 h1 -ATOM 45 H15 MOL 1 0.933 5.947 7.475 0.000000 h1 -ATOM 46 H16 MOL 1 0.577 2.123 12.718 0.000000 ha -ATOM 47 H17 MOL 1 -0.114 -0.022 13.624 0.000000 ha -ATOM 48 H18 MOL 1 -3.036 1.062 11.758 0.000000 h1 -ATOM 49 H19 MOL 1 -1.505 0.199 11.632 0.000000 h1 -ATOM 50 H20 MOL 1 -1.749 1.444 12.899 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 28 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 34 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 35 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 27 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 36 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 37 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 38 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 39 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 26 8 C12 C19 -BOND 32 18 19 8 C13 C14 -BOND 33 18 40 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 41 1 C14 H11 -BOND 36 20 21 8 C15 C16 -BOND 37 20 24 1 C15 N6 -BOND 38 21 22 1 C16 C17 -BOND 39 21 26 7 C16 C19 -BOND 40 22 23 2 C17 N5 -BOND 41 22 42 1 C17 H12 -BOND 42 23 24 1 N5 N6 -BOND 43 24 25 1 N6 C18 -BOND 44 25 43 1 C18 H13 -BOND 45 25 44 1 C18 H14 -BOND 46 25 45 1 C18 H15 -BOND 47 26 46 1 C19 H16 -BOND 48 27 28 7 C20 C21 -BOND 49 27 47 1 C20 H17 -BOND 50 28 29 1 C21 O2 -BOND 51 29 30 1 O2 C22 -BOND 52 30 48 1 C22 H18 -BOND 53 30 49 1 C22 H19 -BOND 54 30 50 1 C22 H20 diff --git a/atm/syk/input/forcefield/CHEMBL3265023/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265023/ligand.stxff deleted file mode 100644 index 864a858..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/ligand.stxff +++ /dev/null @@ -1,154 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm c3 na harmonic 1.463 262.90 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm c3 na ca harmonic 124.360 64.200 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm c3 na nd harmonic 120.180 82.500 gaff nan nan -angleterm h1 c3 na harmonic 108.780 61.500 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na c3 amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm c3 na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 na nd amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm c3 ca na nd amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265023/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265023/vacuum.frcmod deleted file mode 100644 index aa14ac2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/vacuum.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of SAASNVMQQSXUNP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 378.600 1.398 -bc-bh 349.500 1.384 -bd-bf 308.200 1.456 -bd-bk 378.600 1.398 -bf-bg 450.700 1.317 -bf-ci 403.900 1.082 -bg-bh 302.400 1.354 -bh-bj 262.900 1.463 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-ct 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cw 375.900 1.097 -bo-da 375.900 1.097 -bo-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-ct 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bd 68.800 120.020 -ay-bk-cn 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bh 87.200 118.340 -bc-bb-cb 48.700 119.880 -bc-bd-bf 67.100 120.790 -bc-bd-bk 68.800 120.020 -bc-bh-bg 85.900 117.850 -bc-bh-bj 64.200 124.360 -bd-bc-bh 87.200 118.340 -bd-bf-bg 85.300 123.240 -bd-bf-ci 45.400 129.250 -bd-bk-cn 48.700 119.880 -bf-bd-bk 67.100 120.790 -bf-bg-bh 93.800 103.820 -bg-bf-ci 64.300 118.470 -bg-bh-bj 82.500 120.180 -bh-bj-cj 61.500 108.780 -bh-bj-ck 61.500 108.780 -bh-bj-cm 61.500 108.780 -bl-bm-bn 87.300 119.200 -bm-bl-ct 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cw 62.400 109.780 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cw-bo-da 38.800 108.460 -cw-bo-db 38.800 108.460 -da-bo-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bd-bk-cn 1.100000 180.000 2.0 -ah-bm-bl-ct 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.79919 0.20420 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265023/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265023/vacuum.mol2 deleted file mode 100644 index b5692d3..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/vacuum.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.106 13.567 aa 1 LIG 0.065816 - 2 O1 -3.873 -2.361 14.713 ab 1 LIG -0.354758 - 3 C2 -2.525 -2.110 14.815 ad 1 LIG 0.190549 - 4 C3 -1.752 -2.869 15.682 ae 1 LIG -0.222201 - 5 C4 -0.392 -2.609 15.819 af 1 LIG -0.223986 - 6 C5 0.219 -1.585 15.093 ah 1 LIG 0.272770 - 7 N1 1.602 -1.359 15.333 ai 1 LIG -0.567792 - 8 C6 2.527 -0.436 14.772 aj 1 LIG 0.445900 - 9 N2 2.159 0.395 13.742 ak 1 LIG -0.556818 - 10 C7 3.105 1.238 13.219 an 1 LIG 0.211071 - 11 C8 4.409 1.280 13.701 ao 1 LIG -0.119095 - 12 N3 4.739 0.491 14.758 ap 1 LIG 0.062881 - 13 C9 5.897 0.385 15.484 aq 1 LIG -0.163932 - 14 C10 5.597 -0.538 16.518 av 1 LIG 0.030783 - 15 N4 4.383 -1.046 16.366 aw 1 LIG -0.516858 - 16 C11 3.833 -0.389 15.327 ax 1 LIG 0.172220 - 17 C12 2.657 2.147 12.111 ay 1 LIG 0.103239 - 18 C13 3.590 2.639 11.175 az 1 LIG -0.187648 - 19 C14 3.235 3.501 10.133 bb 1 LIG -0.203565 - 20 C15 1.892 3.838 10.055 bc 1 LIG 0.059372 - 21 C16 0.917 3.342 10.973 bd 1 LIG 0.060032 - 22 C17 -0.304 3.932 10.529 bf 1 LIG -0.014640 - 23 N5 -0.099 4.605 9.441 bg 1 LIG -0.416382 - 24 N6 1.196 4.645 9.198 bh 1 LIG 0.200183 - 25 C18 1.704 5.475 8.096 bj 1 LIG -0.199956 - 26 C19 1.302 2.494 12.008 bk 1 LIG -0.248043 - 27 C20 -0.554 -0.816 14.194 bl 1 LIG -0.299958 - 28 C21 -1.940 -1.084 14.062 bm 1 LIG 0.201864 - 29 O2 -2.743 -0.342 13.212 bn 1 LIG -0.348535 - 30 C22 -2.213 0.637 12.336 bo 1 LIG 0.061952 - 31 H1 -5.338 -3.248 13.582 bp 1 LIG 0.054528 - 32 H2 -3.791 -4.092 13.561 bq 1 LIG 0.054528 - 33 H3 -4.004 -2.587 12.641 bs 1 LIG 0.054528 - 34 H4 -2.210 -3.658 16.263 bt 1 LIG 0.154510 - 35 H5 0.196 -3.200 16.507 bu 1 LIG 0.143971 - 36 H6 1.997 -1.948 16.059 bv 1 LIG 0.363676 - 37 H7 5.171 1.951 13.335 bw 1 LIG 0.119899 - 38 H8 6.778 0.973 15.277 bx 1 LIG 0.148217 - 39 H9 6.240 -0.823 17.341 by 1 LIG 0.147633 - 40 H10 4.615 2.332 11.255 bz 1 LIG 0.156521 - 41 H11 3.965 3.870 9.422 cb 1 LIG 0.140430 - 42 H12 -1.280 3.849 10.957 ci 1 LIG 0.147087 - 43 H13 2.199 4.839 7.382 cj 1 LIG 0.104087 - 44 H14 2.413 6.216 8.489 ck 1 LIG 0.104087 - 45 H15 0.933 5.947 7.475 cm 1 LIG 0.104087 - 46 H16 0.577 2.123 12.718 cn 1 LIG 0.139135 - 47 H17 -0.114 -0.022 13.624 ct 1 LIG 0.196458 - 48 H18 -3.036 1.062 11.758 cw 1 LIG 0.057384 - 49 H19 -1.505 0.199 11.632 da 1 LIG 0.057384 - 50 H20 -1.749 1.444 12.899 db 1 LIG 0.057384 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 26 2 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 24 25 1 - 44 25 43 1 - 45 25 44 1 - 46 25 45 1 - 47 26 46 1 - 48 27 28 2 - 49 27 47 1 - 50 28 29 1 - 51 29 30 1 - 52 30 48 1 - 53 30 49 1 - 54 30 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265023/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265023/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265023/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265023/vacuum_gaff.frcmod deleted file mode 100644 index aa14ac2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/vacuum_gaff.frcmod +++ /dev/null @@ -1,397 +0,0 @@ -Force Field parameters of SAASNVMQQSXUNP-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 378.600 1.398 -bc-bh 349.500 1.384 -bd-bf 308.200 1.456 -bd-bk 378.600 1.398 -bf-bg 450.700 1.317 -bf-ci 403.900 1.082 -bg-bh 302.400 1.354 -bh-bj 262.900 1.463 -bj-cj 375.900 1.097 -bj-ck 375.900 1.097 -bj-cm 375.900 1.097 -bk-cn 395.700 1.086 -bl-bm 378.600 1.398 -bl-ct 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-cw 375.900 1.097 -bo-da 375.900 1.097 -bo-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-ct 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bd 68.800 120.020 -ay-bk-cn 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 68.800 120.020 -bb-bc-bh 87.200 118.340 -bc-bb-cb 48.700 119.880 -bc-bd-bf 67.100 120.790 -bc-bd-bk 68.800 120.020 -bc-bh-bg 85.900 117.850 -bc-bh-bj 64.200 124.360 -bd-bc-bh 87.200 118.340 -bd-bf-bg 85.300 123.240 -bd-bf-ci 45.400 129.250 -bd-bk-cn 48.700 119.880 -bf-bd-bk 67.100 120.790 -bf-bg-bh 93.800 103.820 -bg-bf-ci 64.300 118.470 -bg-bh-bj 82.500 120.180 -bh-bj-cj 61.500 108.780 -bh-bj-ck 61.500 108.780 -bh-bj-cm 61.500 108.780 -bl-bm-bn 87.300 119.200 -bm-bl-ct 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-cw 62.400 109.780 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -cj-bj-ck 38.800 108.460 -cj-bj-cm 38.800 108.460 -ck-bj-cm 38.800 108.460 -cw-bo-da 38.800 108.460 -cw-bo-db 38.800 108.460 -da-bo-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bd-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bk-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bd-bf-ci 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bk 1.100000 180.000 2.0 -bd-bg-bf-ci 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bd-bk-cn 1.100000 180.000 2.0 -ah-bm-bl-ct 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.79919 0.20420 -bj 1.90689 0.10780 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.42350 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265023/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265023/vacuum_stxat.mol2 deleted file mode 100644 index e19be34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/vacuum_stxat.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.106 13.567 c3 1 LIG 0.065816 - 2 O1 -3.873 -2.361 14.713 os 1 LIG -0.354758 - 3 C2 -2.525 -2.110 14.815 ca 1 LIG 0.190549 - 4 C3 -1.752 -2.869 15.682 ca 1 LIG -0.222201 - 5 C4 -0.392 -2.609 15.819 ca 1 LIG -0.223986 - 6 C5 0.219 -1.585 15.093 ca 1 LIG 0.272770 - 7 N1 1.602 -1.359 15.333 nu 1 LIG -0.567792 - 8 C6 2.527 -0.436 14.772 cc 1 LIG 0.445900 - 9 N2 2.159 0.395 13.742 nd 1 LIG -0.556818 - 10 C7 3.105 1.238 13.219 cd 1 LIG 0.211071 - 11 C8 4.409 1.280 13.701 cc 1 LIG -0.119095 - 12 N3 4.739 0.491 14.758 na 1 LIG 0.062881 - 13 C9 5.897 0.385 15.484 cc 1 LIG -0.163932 - 14 C10 5.597 -0.538 16.518 cd 1 LIG 0.030783 - 15 N4 4.383 -1.046 16.366 nd 1 LIG -0.516858 - 16 C11 3.833 -0.389 15.327 cc 1 LIG 0.172220 - 17 C12 2.657 2.147 12.111 ca 1 LIG 0.103239 - 18 C13 3.590 2.639 11.175 ca 1 LIG -0.187648 - 19 C14 3.235 3.501 10.133 ca 1 LIG -0.203565 - 20 C15 1.892 3.838 10.055 ca 1 LIG 0.059372 - 21 C16 0.917 3.342 10.973 ca 1 LIG 0.060032 - 22 C17 -0.304 3.932 10.529 cc 1 LIG -0.014640 - 23 N5 -0.099 4.605 9.441 nd 1 LIG -0.416382 - 24 N6 1.196 4.645 9.198 na 1 LIG 0.200183 - 25 C18 1.704 5.475 8.096 c3 1 LIG -0.199956 - 26 C19 1.302 2.494 12.008 ca 1 LIG -0.248043 - 27 C20 -0.554 -0.816 14.194 ca 1 LIG -0.299958 - 28 C21 -1.940 -1.084 14.062 ca 1 LIG 0.201864 - 29 O2 -2.743 -0.342 13.212 os 1 LIG -0.348535 - 30 C22 -2.213 0.637 12.336 c3 1 LIG 0.061952 - 31 H1 -5.338 -3.248 13.582 h1 1 LIG 0.054528 - 32 H2 -3.791 -4.092 13.561 h1 1 LIG 0.054528 - 33 H3 -4.004 -2.587 12.641 h1 1 LIG 0.054528 - 34 H4 -2.210 -3.658 16.263 ha 1 LIG 0.154510 - 35 H5 0.196 -3.200 16.507 ha 1 LIG 0.143971 - 36 H6 1.997 -1.948 16.059 hn 1 LIG 0.363676 - 37 H7 5.171 1.951 13.335 h4 1 LIG 0.119899 - 38 H8 6.778 0.973 15.277 h4 1 LIG 0.148217 - 39 H9 6.240 -0.823 17.341 h4 1 LIG 0.147633 - 40 H10 4.615 2.332 11.255 ha 1 LIG 0.156521 - 41 H11 3.965 3.870 9.422 ha 1 LIG 0.140430 - 42 H12 -1.280 3.849 10.957 h4 1 LIG 0.147087 - 43 H13 2.199 4.839 7.382 h1 1 LIG 0.104087 - 44 H14 2.413 6.216 8.489 h1 1 LIG 0.104087 - 45 H15 0.933 5.947 7.475 h1 1 LIG 0.104087 - 46 H16 0.577 2.123 12.718 ha 1 LIG 0.139135 - 47 H17 -0.114 -0.022 13.624 ha 1 LIG 0.196458 - 48 H18 -3.036 1.062 11.758 h1 1 LIG 0.057384 - 49 H19 -1.505 0.199 11.632 h1 1 LIG 0.057384 - 50 H20 -1.749 1.444 12.899 h1 1 LIG 0.057384 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 26 2 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 24 25 1 - 44 25 43 1 - 45 25 44 1 - 46 25 45 1 - 47 26 46 1 - 48 27 28 2 - 49 27 47 1 - 50 28 29 1 - 51 29 30 1 - 52 30 48 1 - 53 30 49 1 - 54 30 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265023/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265023/vacuum_sybyl.mol2 deleted file mode 100644 index 224d6fe..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265023/vacuum_sybyl.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.106 13.567 C.aa 1 LIG 0.065816 - 2 O1 -3.873 -2.361 14.713 O.ab 1 LIG -0.354758 - 3 C2 -2.525 -2.110 14.815 C.ad 1 LIG 0.190549 - 4 C3 -1.752 -2.869 15.682 C.ae 1 LIG -0.222201 - 5 C4 -0.392 -2.609 15.819 C.af 1 LIG -0.223986 - 6 C5 0.219 -1.585 15.093 C.ah 1 LIG 0.272770 - 7 N1 1.602 -1.359 15.333 N.ai 1 LIG -0.567792 - 8 C6 2.527 -0.436 14.772 C.aj 1 LIG 0.445900 - 9 N2 2.159 0.395 13.742 N.ak 1 LIG -0.556818 - 10 C7 3.105 1.238 13.219 C.an 1 LIG 0.211071 - 11 C8 4.409 1.280 13.701 C.ao 1 LIG -0.119095 - 12 N3 4.739 0.491 14.758 N.ap 1 LIG 0.062881 - 13 C9 5.897 0.385 15.484 C.aq 1 LIG -0.163932 - 14 C10 5.597 -0.538 16.518 C.av 1 LIG 0.030783 - 15 N4 4.383 -1.046 16.366 N.aw 1 LIG -0.516858 - 16 C11 3.833 -0.389 15.327 C.ax 1 LIG 0.172220 - 17 C12 2.657 2.147 12.111 C.ay 1 LIG 0.103239 - 18 C13 3.590 2.639 11.175 C.az 1 LIG -0.187648 - 19 C14 3.235 3.501 10.133 C.bb 1 LIG -0.203565 - 20 C15 1.892 3.838 10.055 C.bc 1 LIG 0.059372 - 21 C16 0.917 3.342 10.973 C.bd 1 LIG 0.060032 - 22 C17 -0.304 3.932 10.529 C.bf 1 LIG -0.014640 - 23 N5 -0.099 4.605 9.441 N.bg 1 LIG -0.416382 - 24 N6 1.196 4.645 9.198 N.bh 1 LIG 0.200183 - 25 C18 1.704 5.475 8.096 C.bj 1 LIG -0.199956 - 26 C19 1.302 2.494 12.008 C.bk 1 LIG -0.248043 - 27 C20 -0.554 -0.816 14.194 C.bl 1 LIG -0.299958 - 28 C21 -1.940 -1.084 14.062 C.bm 1 LIG 0.201864 - 29 O2 -2.743 -0.342 13.212 O.bn 1 LIG -0.348535 - 30 C22 -2.213 0.637 12.336 C.bo 1 LIG 0.061952 - 31 H1 -5.338 -3.248 13.582 H.bp 1 LIG 0.054528 - 32 H2 -3.791 -4.092 13.561 H.bq 1 LIG 0.054528 - 33 H3 -4.004 -2.587 12.641 H.bs 1 LIG 0.054528 - 34 H4 -2.210 -3.658 16.263 H.bt 1 LIG 0.154510 - 35 H5 0.196 -3.200 16.507 H.bu 1 LIG 0.143971 - 36 H6 1.997 -1.948 16.059 H.bv 1 LIG 0.363676 - 37 H7 5.171 1.951 13.335 H.bw 1 LIG 0.119899 - 38 H8 6.778 0.973 15.277 H.bx 1 LIG 0.148217 - 39 H9 6.240 -0.823 17.341 H.by 1 LIG 0.147633 - 40 H10 4.615 2.332 11.255 H.bz 1 LIG 0.156521 - 41 H11 3.965 3.870 9.422 H.cb 1 LIG 0.140430 - 42 H12 -1.280 3.849 10.957 H.ci 1 LIG 0.147087 - 43 H13 2.199 4.839 7.382 H.cj 1 LIG 0.104087 - 44 H14 2.413 6.216 8.489 H.ck 1 LIG 0.104087 - 45 H15 0.933 5.947 7.475 H.cm 1 LIG 0.104087 - 46 H16 0.577 2.123 12.718 H.cn 1 LIG 0.139135 - 47 H17 -0.114 -0.022 13.624 H.ct 1 LIG 0.196458 - 48 H18 -3.036 1.062 11.758 H.cw 1 LIG 0.057384 - 49 H19 -1.505 0.199 11.632 H.da 1 LIG 0.057384 - 50 H20 -1.749 1.444 12.899 H.db 1 LIG 0.057384 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 1 - 39 21 26 2 - 40 22 23 2 - 41 22 42 1 - 42 23 24 1 - 43 24 25 1 - 44 25 43 1 - 45 25 44 1 - 46 25 45 1 - 47 26 46 1 - 48 27 28 2 - 49 27 47 1 - 50 28 29 1 - 51 29 30 1 - 52 30 48 1 - 53 30 49 1 - 54 30 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265024/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265024/L1.frcmod deleted file mode 100644 index 8639312..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/L1.frcmod +++ /dev/null @@ -1,403 +0,0 @@ -Force Field parameters of TWVGBHPFQROYGO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 357.500 1.370 -bc-bk 378.600 1.398 -bd-bf 284.800 1.432 -bf-bg 243.200 1.524 -bf-cj 375.900 1.097 -bf-ck 375.900 1.097 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-cm 527.300 1.013 -bk-bl 378.600 1.398 -bl-cn 395.700 1.086 -bm-bn 378.600 1.398 -bm-ct 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-cw 375.900 1.097 -bp-da 375.900 1.097 -bp-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-ct 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bk 68.800 120.020 -ay-bl-cn 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bk 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bk-bj 85.600 120.190 -bc-bk-bl 68.800 120.020 -bd-bc-bk 87.300 119.200 -bd-bf-bg 85.300 109.210 -bd-bf-cj 62.400 109.780 -bd-bf-ck 62.400 109.780 -bf-bg-bh 84.600 123.200 -bf-bg-bj 84.300 115.180 -bg-bf-cj 47.500 108.220 -bg-bf-ck 47.500 108.220 -bg-bj-bk 65.700 123.710 -bg-bj-cm 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bk-bj-cm 48.000 116.000 -bk-bl-cn 48.700 119.880 -bm-bn-bo 87.300 119.200 -bn-bm-ct 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-cw 62.400 109.780 -bo-bp-da 62.400 109.780 -bo-bp-db 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bf-ck 38.800 108.460 -cw-bp-da 38.800 108.460 -cw-bp-db 38.800 108.460 -da-bp-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-bg 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.080000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.630000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 -1.000000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bk 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bc-bj-bk-bl 1.100000 180.000 2.0 -ay-bk-bl-cn 1.100000 180.000 2.0 -ah-bn-bm-ct 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265024/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265024/L1.mol2 deleted file mode 100644 index 99062e7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/L1.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L1 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.568 aa 1 L1 0.065172 - 2 O1 -3.873 -2.362 14.715 ab 1 L1 -0.353076 - 3 C2 -2.525 -2.112 14.816 ad 1 L1 0.191588 - 4 C3 -1.748 -2.870 15.681 ae 1 L1 -0.222124 - 5 C4 -0.391 -2.611 15.814 af 1 L1 -0.223302 - 6 C5 0.221 -1.585 15.088 ah 1 L1 0.272212 - 7 N1 1.603 -1.361 15.328 ai 1 L1 -0.565828 - 8 C6 2.531 -0.440 14.767 aj 1 L1 0.446727 - 9 N2 2.167 0.384 13.737 ak 1 L1 -0.554720 - 10 C7 3.108 1.238 13.222 an 1 L1 0.211363 - 11 C8 4.412 1.279 13.703 ao 1 L1 -0.119179 - 12 N3 4.743 0.489 14.758 ap 1 L1 0.064348 - 13 C9 5.897 0.381 15.486 aq 1 L1 -0.163528 - 14 C10 5.594 -0.533 16.523 av 1 L1 0.031374 - 15 N4 4.380 -1.046 16.368 aw 1 L1 -0.513415 - 16 C11 3.836 -0.391 15.329 ax 1 L1 0.172580 - 17 C12 2.648 2.154 12.123 ay 1 L1 0.106618 - 18 C13 3.565 2.637 11.163 az 1 L1 -0.192011 - 19 C14 3.133 3.463 10.124 bb 1 L1 -0.208140 - 20 C15 1.796 3.816 10.040 bc 1 L1 0.204351 - 21 O2 1.400 4.640 9.016 bd 1 L1 -0.386705 - 22 C16 0.025 4.467 8.600 bf 1 L1 0.175482 - 23 C17 -1.031 4.322 9.754 bg 1 L1 0.627535 - 24 O3 -2.209 4.659 9.669 bh 1 L1 -0.602254 - 25 N5 -0.463 3.754 10.850 bj 1 L1 -0.483664 - 26 C18 0.876 3.378 10.973 bk 1 L1 0.131015 - 27 C19 1.294 2.551 12.026 bl 1 L1 -0.268049 - 28 C20 -0.554 -0.819 14.190 bm 1 L1 -0.300390 - 29 C21 -1.941 -1.087 14.060 bn 1 L1 0.202117 - 30 O4 -2.748 -0.349 13.207 bo 1 L1 -0.347967 - 31 C22 -2.226 0.648 12.350 bp 1 L1 0.060113 - 32 H1 -5.336 -3.253 13.586 bq 1 L1 0.055307 - 33 H2 -3.787 -4.090 13.558 bs 1 L1 0.055307 - 34 H3 -4.011 -2.583 12.643 bt 1 L1 0.055307 - 35 H4 -2.201 -3.660 16.262 bu 1 L1 0.155512 - 36 H5 0.199 -3.203 16.501 bv 1 L1 0.144784 - 37 H6 1.994 -1.943 16.056 bw 1 L1 0.364557 - 38 H7 5.174 1.956 13.339 bx 1 L1 0.120105 - 39 H8 6.781 0.964 15.277 by 1 L1 0.149907 - 40 H9 6.235 -0.812 17.346 bz 1 L1 0.150283 - 41 H10 4.605 2.351 11.216 cb 1 L1 0.171712 - 42 H11 3.834 3.821 9.387 ci 1 L1 0.171535 - 43 H12 -0.288 5.277 7.939 cj 1 L1 0.053322 - 44 H13 -0.036 3.543 8.019 ck 1 L1 0.053322 - 45 H14 -1.093 3.572 11.615 cm 1 L1 0.320821 - 46 H15 0.581 2.214 12.766 cn 1 L1 0.149612 - 47 H16 -0.111 -0.027 13.622 ct 1 L1 0.196654 - 48 H17 -3.047 1.073 11.770 cw 1 L1 0.057904 - 49 H18 -1.504 0.234 11.648 da 1 L1 0.057904 - 50 H19 -1.777 1.454 12.928 db 1 L1 0.057904 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 22 23 1 - 40 22 43 1 - 41 22 44 1 - 42 23 24 2 - 43 23 25 1 - 44 25 26 1 - 45 25 45 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265024/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265024/L2.frcmod deleted file mode 100644 index 8639312..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/L2.frcmod +++ /dev/null @@ -1,403 +0,0 @@ -Force Field parameters of TWVGBHPFQROYGO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 357.500 1.370 -bc-bk 378.600 1.398 -bd-bf 284.800 1.432 -bf-bg 243.200 1.524 -bf-cj 375.900 1.097 -bf-ck 375.900 1.097 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-cm 527.300 1.013 -bk-bl 378.600 1.398 -bl-cn 395.700 1.086 -bm-bn 378.600 1.398 -bm-ct 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-cw 375.900 1.097 -bp-da 375.900 1.097 -bp-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-ct 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bk 68.800 120.020 -ay-bl-cn 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bk 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bk-bj 85.600 120.190 -bc-bk-bl 68.800 120.020 -bd-bc-bk 87.300 119.200 -bd-bf-bg 85.300 109.210 -bd-bf-cj 62.400 109.780 -bd-bf-ck 62.400 109.780 -bf-bg-bh 84.600 123.200 -bf-bg-bj 84.300 115.180 -bg-bf-cj 47.500 108.220 -bg-bf-ck 47.500 108.220 -bg-bj-bk 65.700 123.710 -bg-bj-cm 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bk-bj-cm 48.000 116.000 -bk-bl-cn 48.700 119.880 -bm-bn-bo 87.300 119.200 -bn-bm-ct 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-cw 62.400 109.780 -bo-bp-da 62.400 109.780 -bo-bp-db 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bf-ck 38.800 108.460 -cw-bp-da 38.800 108.460 -cw-bp-db 38.800 108.460 -da-bp-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-bg 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.080000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.630000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 -1.000000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bk 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bc-bj-bk-bl 1.100000 180.000 2.0 -ay-bk-bl-cn 1.100000 180.000 2.0 -ah-bn-bm-ct 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265024/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265024/L2.mol2 deleted file mode 100644 index 32c800d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/L2.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L2 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.568 aa 1 L2 0.065172 - 2 O1 -3.873 -2.362 14.715 ab 1 L2 -0.353076 - 3 C2 -2.525 -2.112 14.816 ad 1 L2 0.191588 - 4 C3 -1.748 -2.870 15.681 ae 1 L2 -0.222124 - 5 C4 -0.391 -2.611 15.814 af 1 L2 -0.223302 - 6 C5 0.221 -1.585 15.088 ah 1 L2 0.272212 - 7 N1 1.603 -1.361 15.328 ai 1 L2 -0.565828 - 8 C6 2.531 -0.440 14.767 aj 1 L2 0.446727 - 9 N2 2.167 0.384 13.737 ak 1 L2 -0.554720 - 10 C7 3.108 1.238 13.222 an 1 L2 0.211363 - 11 C8 4.412 1.279 13.703 ao 1 L2 -0.119179 - 12 N3 4.743 0.489 14.758 ap 1 L2 0.064348 - 13 C9 5.897 0.381 15.486 aq 1 L2 -0.163528 - 14 C10 5.594 -0.533 16.523 av 1 L2 0.031374 - 15 N4 4.380 -1.046 16.368 aw 1 L2 -0.513415 - 16 C11 3.836 -0.391 15.329 ax 1 L2 0.172580 - 17 C12 2.648 2.154 12.123 ay 1 L2 0.106618 - 18 C13 3.565 2.637 11.163 az 1 L2 -0.192011 - 19 C14 3.133 3.463 10.124 bb 1 L2 -0.208140 - 20 C15 1.796 3.816 10.040 bc 1 L2 0.204351 - 21 O2 1.400 4.640 9.016 bd 1 L2 -0.386705 - 22 C16 0.025 4.467 8.600 bf 1 L2 0.175482 - 23 C17 -1.031 4.322 9.754 bg 1 L2 0.627535 - 24 O3 -2.209 4.659 9.669 bh 1 L2 -0.602254 - 25 N5 -0.463 3.754 10.850 bj 1 L2 -0.483664 - 26 C18 0.876 3.378 10.973 bk 1 L2 0.131015 - 27 C19 1.294 2.551 12.026 bl 1 L2 -0.268049 - 28 C20 -0.554 -0.819 14.190 bm 1 L2 -0.300390 - 29 C21 -1.941 -1.087 14.060 bn 1 L2 0.202117 - 30 O4 -2.748 -0.349 13.207 bo 1 L2 -0.347967 - 31 C22 -2.226 0.648 12.350 bp 1 L2 0.060113 - 32 H1 -5.336 -3.253 13.586 bq 1 L2 0.055307 - 33 H2 -3.787 -4.090 13.558 bs 1 L2 0.055307 - 34 H3 -4.011 -2.583 12.643 bt 1 L2 0.055307 - 35 H4 -2.201 -3.660 16.262 bu 1 L2 0.155512 - 36 H5 0.199 -3.203 16.501 bv 1 L2 0.144784 - 37 H6 1.994 -1.943 16.056 bw 1 L2 0.364557 - 38 H7 5.174 1.956 13.339 bx 1 L2 0.120105 - 39 H8 6.781 0.964 15.277 by 1 L2 0.149907 - 40 H9 6.235 -0.812 17.346 bz 1 L2 0.150283 - 41 H10 4.605 2.351 11.216 cb 1 L2 0.171712 - 42 H11 3.834 3.821 9.387 ci 1 L2 0.171535 - 43 H12 -0.288 5.277 7.939 cj 1 L2 0.053322 - 44 H13 -0.036 3.543 8.019 ck 1 L2 0.053322 - 45 H14 -1.093 3.572 11.615 cm 1 L2 0.320821 - 46 H15 0.581 2.214 12.766 cn 1 L2 0.149612 - 47 H16 -0.111 -0.027 13.622 ct 1 L2 0.196654 - 48 H17 -3.047 1.073 11.770 cw 1 L2 0.057904 - 49 H18 -1.504 0.234 11.648 da 1 L2 0.057904 - 50 H19 -1.777 1.454 12.928 db 1 L2 0.057904 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 22 23 1 - 40 22 43 1 - 41 22 44 1 - 42 23 24 2 - 43 23 25 1 - 44 25 26 1 - 45 25 45 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265024/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265024/leaprc_header deleted file mode 100644 index b459d77..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/leaprc_header +++ /dev/null @@ -1,53 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "O" "sp3" } - { "bf" "C" "sp3" } - { "bg" "C" "sp2" } - { "bh" "O" "sp2" } - { "bj" "N" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "O" "sp3" } - { "bp" "C" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265024/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265024/ligand.ac deleted file mode 100644 index 163842e..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/ligand.ac +++ /dev/null @@ -1,106 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C22 N5 O4 -ATOM 1 C1 MOL 1 -4.257 -3.105 13.568 0.000000 c3 -ATOM 2 O1 MOL 1 -3.873 -2.362 14.715 0.000000 os -ATOM 3 C2 MOL 1 -2.525 -2.112 14.816 0.000000 ca -ATOM 4 C3 MOL 1 -1.748 -2.870 15.681 0.000000 ca -ATOM 5 C4 MOL 1 -0.391 -2.611 15.814 0.000000 ca -ATOM 6 C5 MOL 1 0.221 -1.585 15.088 0.000000 ca -ATOM 7 N1 MOL 1 1.603 -1.361 15.328 0.000000 nu -ATOM 8 C6 MOL 1 2.531 -0.440 14.767 0.000000 cc -ATOM 9 N2 MOL 1 2.167 0.384 13.737 0.000000 nd -ATOM 10 C7 MOL 1 3.108 1.238 13.222 0.000000 cd -ATOM 11 C8 MOL 1 4.412 1.279 13.703 0.000000 cc -ATOM 12 N3 MOL 1 4.743 0.489 14.758 0.000000 na -ATOM 13 C9 MOL 1 5.897 0.381 15.486 0.000000 cc -ATOM 14 C10 MOL 1 5.594 -0.533 16.523 0.000000 cd -ATOM 15 N4 MOL 1 4.380 -1.046 16.368 0.000000 nd -ATOM 16 C11 MOL 1 3.836 -0.391 15.329 0.000000 cc -ATOM 17 C12 MOL 1 2.648 2.154 12.123 0.000000 ca -ATOM 18 C13 MOL 1 3.565 2.637 11.163 0.000000 ca -ATOM 19 C14 MOL 1 3.133 3.463 10.124 0.000000 ca -ATOM 20 C15 MOL 1 1.796 3.816 10.040 0.000000 ca -ATOM 21 O2 MOL 1 1.400 4.640 9.016 0.000000 os -ATOM 22 C16 MOL 1 0.025 4.467 8.600 0.000000 c3 -ATOM 23 C17 MOL 1 -1.031 4.322 9.754 0.000000 c -ATOM 24 O3 MOL 1 -2.209 4.659 9.669 0.000000 o -ATOM 25 N5 MOL 1 -0.463 3.754 10.850 0.000000 ns -ATOM 26 C18 MOL 1 0.876 3.378 10.973 0.000000 ca -ATOM 27 C19 MOL 1 1.294 2.551 12.026 0.000000 ca -ATOM 28 C20 MOL 1 -0.554 -0.819 14.190 0.000000 ca -ATOM 29 C21 MOL 1 -1.941 -1.087 14.060 0.000000 ca -ATOM 30 O4 MOL 1 -2.748 -0.349 13.207 0.000000 os -ATOM 31 C22 MOL 1 -2.226 0.648 12.350 0.000000 c3 -ATOM 32 H1 MOL 1 -5.336 -3.253 13.586 0.000000 h1 -ATOM 33 H2 MOL 1 -3.787 -4.090 13.558 0.000000 h1 -ATOM 34 H3 MOL 1 -4.011 -2.583 12.643 0.000000 h1 -ATOM 35 H4 MOL 1 -2.201 -3.660 16.262 0.000000 ha -ATOM 36 H5 MOL 1 0.199 -3.203 16.501 0.000000 ha -ATOM 37 H6 MOL 1 1.994 -1.943 16.056 0.000000 hn -ATOM 38 H7 MOL 1 5.174 1.956 13.339 0.000000 h4 -ATOM 39 H8 MOL 1 6.781 0.964 15.277 0.000000 h4 -ATOM 40 H9 MOL 1 6.235 -0.812 17.346 0.000000 h4 -ATOM 41 H10 MOL 1 4.605 2.351 11.216 0.000000 ha -ATOM 42 H11 MOL 1 3.834 3.821 9.387 0.000000 ha -ATOM 43 H12 MOL 1 -0.288 5.277 7.939 0.000000 h1 -ATOM 44 H13 MOL 1 -0.036 3.543 8.019 0.000000 h1 -ATOM 45 H14 MOL 1 -1.093 3.572 11.615 0.000000 hn -ATOM 46 H15 MOL 1 0.581 2.214 12.766 0.000000 ha -ATOM 47 H16 MOL 1 -0.111 -0.027 13.622 0.000000 ha -ATOM 48 H17 MOL 1 -3.047 1.073 11.770 0.000000 h1 -ATOM 49 H18 MOL 1 -1.504 0.234 11.648 0.000000 h1 -ATOM 50 H19 MOL 1 -1.777 1.454 12.928 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 32 1 C1 H1 -BOND 3 1 33 1 C1 H2 -BOND 4 1 34 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 29 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 35 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 36 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 28 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 37 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 38 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 39 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 40 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 27 8 C12 C19 -BOND 32 18 19 8 C13 C14 -BOND 33 18 41 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 42 1 C14 H11 -BOND 36 20 21 1 C15 O2 -BOND 37 20 26 8 C15 C18 -BOND 38 21 22 1 O2 C16 -BOND 39 22 23 1 C16 C17 -BOND 40 22 43 1 C16 H12 -BOND 41 22 44 1 C16 H13 -BOND 42 23 24 2 C17 O3 -BOND 43 23 25 1 C17 N5 -BOND 44 25 26 1 N5 C18 -BOND 45 25 45 1 N5 H14 -BOND 46 26 27 7 C18 C19 -BOND 47 27 46 1 C19 H15 -BOND 48 28 29 7 C20 C21 -BOND 49 28 47 1 C20 H16 -BOND 50 29 30 1 C21 O4 -BOND 51 30 31 1 O4 C22 -BOND 52 31 48 1 C22 H17 -BOND 53 31 49 1 C22 H18 -BOND 54 31 50 1 C22 H19 diff --git a/atm/syk/input/forcefield/CHEMBL3265024/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265024/ligand.stxff deleted file mode 100644 index 8e55d4b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/ligand.stxff +++ /dev/null @@ -1,155 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c c3 harmonic 1.524 243.20 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm c c3 os harmonic 109.210 85.300 gaff nan nan -angleterm c3 c o harmonic 123.200 84.600 gaff nan nan -angleterm c3 c ns harmonic 115.180 84.300 gaff nan nan -angleterm c c3 h1 harmonic 108.220 47.500 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ns ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c c3 os amber 0.0800 0.6300 -1.0000 0.0000 gaff nan nan -dihedralterm ns c c3 os amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c ns ca amber 0.0000 0.7500 0.5000 0.0000 gaff nan nan -dihedralterm c3 c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm o c c3 h1 amber 0.8000 0.0000 -0.0800 0.0000 gaff nan nan -dihedralterm ns c c3 h1 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c3 ns c o amber 10.5 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265024/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265024/vacuum.frcmod deleted file mode 100644 index 8639312..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/vacuum.frcmod +++ /dev/null @@ -1,403 +0,0 @@ -Force Field parameters of TWVGBHPFQROYGO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 357.500 1.370 -bc-bk 378.600 1.398 -bd-bf 284.800 1.432 -bf-bg 243.200 1.524 -bf-cj 375.900 1.097 -bf-ck 375.900 1.097 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-cm 527.300 1.013 -bk-bl 378.600 1.398 -bl-cn 395.700 1.086 -bm-bn 378.600 1.398 -bm-ct 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-cw 375.900 1.097 -bp-da 375.900 1.097 -bp-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-ct 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bk 68.800 120.020 -ay-bl-cn 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bk 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bk-bj 85.600 120.190 -bc-bk-bl 68.800 120.020 -bd-bc-bk 87.300 119.200 -bd-bf-bg 85.300 109.210 -bd-bf-cj 62.400 109.780 -bd-bf-ck 62.400 109.780 -bf-bg-bh 84.600 123.200 -bf-bg-bj 84.300 115.180 -bg-bf-cj 47.500 108.220 -bg-bf-ck 47.500 108.220 -bg-bj-bk 65.700 123.710 -bg-bj-cm 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bk-bj-cm 48.000 116.000 -bk-bl-cn 48.700 119.880 -bm-bn-bo 87.300 119.200 -bn-bm-ct 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-cw 62.400 109.780 -bo-bp-da 62.400 109.780 -bo-bp-db 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bf-ck 38.800 108.460 -cw-bp-da 38.800 108.460 -cw-bp-db 38.800 108.460 -da-bp-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-bg 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.080000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.630000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 -1.000000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bk 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bc-bj-bk-bl 1.100000 180.000 2.0 -ay-bk-bl-cn 1.100000 180.000 2.0 -ah-bn-bm-ct 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265024/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265024/vacuum.mol2 deleted file mode 100644 index e9254ab..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/vacuum.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.568 aa 1 LIG 0.065172 - 2 O1 -3.873 -2.362 14.715 ab 1 LIG -0.353076 - 3 C2 -2.525 -2.112 14.816 ad 1 LIG 0.191588 - 4 C3 -1.748 -2.870 15.681 ae 1 LIG -0.222124 - 5 C4 -0.391 -2.611 15.814 af 1 LIG -0.223302 - 6 C5 0.221 -1.585 15.088 ah 1 LIG 0.272212 - 7 N1 1.603 -1.361 15.328 ai 1 LIG -0.565828 - 8 C6 2.531 -0.440 14.767 aj 1 LIG 0.446727 - 9 N2 2.167 0.384 13.737 ak 1 LIG -0.554720 - 10 C7 3.108 1.238 13.222 an 1 LIG 0.211363 - 11 C8 4.412 1.279 13.703 ao 1 LIG -0.119179 - 12 N3 4.743 0.489 14.758 ap 1 LIG 0.064348 - 13 C9 5.897 0.381 15.486 aq 1 LIG -0.163528 - 14 C10 5.594 -0.533 16.523 av 1 LIG 0.031374 - 15 N4 4.380 -1.046 16.368 aw 1 LIG -0.513415 - 16 C11 3.836 -0.391 15.329 ax 1 LIG 0.172580 - 17 C12 2.648 2.154 12.123 ay 1 LIG 0.106618 - 18 C13 3.565 2.637 11.163 az 1 LIG -0.192011 - 19 C14 3.133 3.463 10.124 bb 1 LIG -0.208140 - 20 C15 1.796 3.816 10.040 bc 1 LIG 0.204351 - 21 O2 1.400 4.640 9.016 bd 1 LIG -0.386705 - 22 C16 0.025 4.467 8.600 bf 1 LIG 0.175482 - 23 C17 -1.031 4.322 9.754 bg 1 LIG 0.627535 - 24 O3 -2.209 4.659 9.669 bh 1 LIG -0.602254 - 25 N5 -0.463 3.754 10.850 bj 1 LIG -0.483664 - 26 C18 0.876 3.378 10.973 bk 1 LIG 0.131015 - 27 C19 1.294 2.551 12.026 bl 1 LIG -0.268049 - 28 C20 -0.554 -0.819 14.190 bm 1 LIG -0.300390 - 29 C21 -1.941 -1.087 14.060 bn 1 LIG 0.202117 - 30 O4 -2.748 -0.349 13.207 bo 1 LIG -0.347967 - 31 C22 -2.226 0.648 12.350 bp 1 LIG 0.060113 - 32 H1 -5.336 -3.253 13.586 bq 1 LIG 0.055307 - 33 H2 -3.787 -4.090 13.558 bs 1 LIG 0.055307 - 34 H3 -4.011 -2.583 12.643 bt 1 LIG 0.055307 - 35 H4 -2.201 -3.660 16.262 bu 1 LIG 0.155512 - 36 H5 0.199 -3.203 16.501 bv 1 LIG 0.144784 - 37 H6 1.994 -1.943 16.056 bw 1 LIG 0.364557 - 38 H7 5.174 1.956 13.339 bx 1 LIG 0.120105 - 39 H8 6.781 0.964 15.277 by 1 LIG 0.149907 - 40 H9 6.235 -0.812 17.346 bz 1 LIG 0.150283 - 41 H10 4.605 2.351 11.216 cb 1 LIG 0.171712 - 42 H11 3.834 3.821 9.387 ci 1 LIG 0.171535 - 43 H12 -0.288 5.277 7.939 cj 1 LIG 0.053322 - 44 H13 -0.036 3.543 8.019 ck 1 LIG 0.053322 - 45 H14 -1.093 3.572 11.615 cm 1 LIG 0.320821 - 46 H15 0.581 2.214 12.766 cn 1 LIG 0.149612 - 47 H16 -0.111 -0.027 13.622 ct 1 LIG 0.196654 - 48 H17 -3.047 1.073 11.770 cw 1 LIG 0.057904 - 49 H18 -1.504 0.234 11.648 da 1 LIG 0.057904 - 50 H19 -1.777 1.454 12.928 db 1 LIG 0.057904 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 22 23 1 - 40 22 43 1 - 41 22 44 1 - 42 23 24 2 - 43 23 25 1 - 44 25 26 1 - 45 25 45 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265024/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265024/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265024/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265024/vacuum_gaff.frcmod deleted file mode 100644 index 8639312..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/vacuum_gaff.frcmod +++ /dev/null @@ -1,403 +0,0 @@ -Force Field parameters of TWVGBHPFQROYGO-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 15.999 -bj 14.007 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 357.500 1.370 -bc-bk 378.600 1.398 -bd-bf 284.800 1.432 -bf-bg 243.200 1.524 -bf-cj 375.900 1.097 -bf-ck 375.900 1.097 -bg-bh 652.600 1.218 -bg-bj 356.200 1.379 -bj-bk 315.200 1.412 -bj-cm 527.300 1.013 -bk-bl 378.600 1.398 -bl-cn 395.700 1.086 -bm-bn 378.600 1.398 -bm-ct 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-cw 375.900 1.097 -bp-da 375.900 1.097 -bp-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-ct 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bk 68.800 120.020 -ay-bl-cn 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bk 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bk-bj 85.600 120.190 -bc-bk-bl 68.800 120.020 -bd-bc-bk 87.300 119.200 -bd-bf-bg 85.300 109.210 -bd-bf-cj 62.400 109.780 -bd-bf-ck 62.400 109.780 -bf-bg-bh 84.600 123.200 -bf-bg-bj 84.300 115.180 -bg-bf-cj 47.500 108.220 -bg-bf-ck 47.500 108.220 -bg-bj-bk 65.700 123.710 -bg-bj-cm 48.700 117.550 -bh-bg-bj 113.800 123.050 -bj-bk-bl 85.600 120.190 -bk-bj-cm 48.000 116.000 -bk-bl-cn 48.700 119.880 -bm-bn-bo 87.300 119.200 -bn-bm-ct 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-cw 62.400 109.780 -bo-bp-da 62.400 109.780 -bo-bp-db 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -cj-bf-ck 38.800 108.460 -cw-bp-da 38.800 108.460 -cw-bp-db 38.800 108.460 -da-bp-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-bg 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.080000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.630000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 -1.000000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bk 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-bk 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bf-bg-bj-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bj-bk-bl 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ck 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-bk 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cm 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bh-bg-bj-cm 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bg-bf-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cm 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bk 1.100000 180.000 2.0 -bf-bh-bg-bj 1.100000 180.000 2.0 -bc-bj-bk-bl 1.100000 180.000 2.0 -ay-bk-bl-cn 1.100000 180.000 2.0 -ah-bn-bm-ct 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.86059 0.09880 -bh 1.71069 0.14630 -bj 1.83522 0.11740 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265024/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265024/vacuum_stxat.mol2 deleted file mode 100644 index 81bd963..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/vacuum_stxat.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.568 c3 1 LIG 0.065172 - 2 O1 -3.873 -2.362 14.715 os 1 LIG -0.353076 - 3 C2 -2.525 -2.112 14.816 ca 1 LIG 0.191588 - 4 C3 -1.748 -2.870 15.681 ca 1 LIG -0.222124 - 5 C4 -0.391 -2.611 15.814 ca 1 LIG -0.223302 - 6 C5 0.221 -1.585 15.088 ca 1 LIG 0.272212 - 7 N1 1.603 -1.361 15.328 nu 1 LIG -0.565828 - 8 C6 2.531 -0.440 14.767 cc 1 LIG 0.446727 - 9 N2 2.167 0.384 13.737 nd 1 LIG -0.554720 - 10 C7 3.108 1.238 13.222 cd 1 LIG 0.211363 - 11 C8 4.412 1.279 13.703 cc 1 LIG -0.119179 - 12 N3 4.743 0.489 14.758 na 1 LIG 0.064348 - 13 C9 5.897 0.381 15.486 cc 1 LIG -0.163528 - 14 C10 5.594 -0.533 16.523 cd 1 LIG 0.031374 - 15 N4 4.380 -1.046 16.368 nd 1 LIG -0.513415 - 16 C11 3.836 -0.391 15.329 cc 1 LIG 0.172580 - 17 C12 2.648 2.154 12.123 ca 1 LIG 0.106618 - 18 C13 3.565 2.637 11.163 ca 1 LIG -0.192011 - 19 C14 3.133 3.463 10.124 ca 1 LIG -0.208140 - 20 C15 1.796 3.816 10.040 ca 1 LIG 0.204351 - 21 O2 1.400 4.640 9.016 os 1 LIG -0.386705 - 22 C16 0.025 4.467 8.600 c3 1 LIG 0.175482 - 23 C17 -1.031 4.322 9.754 c 1 LIG 0.627535 - 24 O3 -2.209 4.659 9.669 o 1 LIG -0.602254 - 25 N5 -0.463 3.754 10.850 ns 1 LIG -0.483664 - 26 C18 0.876 3.378 10.973 ca 1 LIG 0.131015 - 27 C19 1.294 2.551 12.026 ca 1 LIG -0.268049 - 28 C20 -0.554 -0.819 14.190 ca 1 LIG -0.300390 - 29 C21 -1.941 -1.087 14.060 ca 1 LIG 0.202117 - 30 O4 -2.748 -0.349 13.207 os 1 LIG -0.347967 - 31 C22 -2.226 0.648 12.350 c3 1 LIG 0.060113 - 32 H1 -5.336 -3.253 13.586 h1 1 LIG 0.055307 - 33 H2 -3.787 -4.090 13.558 h1 1 LIG 0.055307 - 34 H3 -4.011 -2.583 12.643 h1 1 LIG 0.055307 - 35 H4 -2.201 -3.660 16.262 ha 1 LIG 0.155512 - 36 H5 0.199 -3.203 16.501 ha 1 LIG 0.144784 - 37 H6 1.994 -1.943 16.056 hn 1 LIG 0.364557 - 38 H7 5.174 1.956 13.339 h4 1 LIG 0.120105 - 39 H8 6.781 0.964 15.277 h4 1 LIG 0.149907 - 40 H9 6.235 -0.812 17.346 h4 1 LIG 0.150283 - 41 H10 4.605 2.351 11.216 ha 1 LIG 0.171712 - 42 H11 3.834 3.821 9.387 ha 1 LIG 0.171535 - 43 H12 -0.288 5.277 7.939 h1 1 LIG 0.053322 - 44 H13 -0.036 3.543 8.019 h1 1 LIG 0.053322 - 45 H14 -1.093 3.572 11.615 hn 1 LIG 0.320821 - 46 H15 0.581 2.214 12.766 ha 1 LIG 0.149612 - 47 H16 -0.111 -0.027 13.622 ha 1 LIG 0.196654 - 48 H17 -3.047 1.073 11.770 h1 1 LIG 0.057904 - 49 H18 -1.504 0.234 11.648 h1 1 LIG 0.057904 - 50 H19 -1.777 1.454 12.928 h1 1 LIG 0.057904 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 22 23 1 - 40 22 43 1 - 41 22 44 1 - 42 23 24 2 - 43 23 25 1 - 44 25 26 1 - 45 25 45 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265024/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265024/vacuum_sybyl.mol2 deleted file mode 100644 index 3b1f520..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265024/vacuum_sybyl.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.568 C.aa 1 LIG 0.065172 - 2 O1 -3.873 -2.362 14.715 O.ab 1 LIG -0.353076 - 3 C2 -2.525 -2.112 14.816 C.ad 1 LIG 0.191588 - 4 C3 -1.748 -2.870 15.681 C.ae 1 LIG -0.222124 - 5 C4 -0.391 -2.611 15.814 C.af 1 LIG -0.223302 - 6 C5 0.221 -1.585 15.088 C.ah 1 LIG 0.272212 - 7 N1 1.603 -1.361 15.328 N.ai 1 LIG -0.565828 - 8 C6 2.531 -0.440 14.767 C.aj 1 LIG 0.446727 - 9 N2 2.167 0.384 13.737 N.ak 1 LIG -0.554720 - 10 C7 3.108 1.238 13.222 C.an 1 LIG 0.211363 - 11 C8 4.412 1.279 13.703 C.ao 1 LIG -0.119179 - 12 N3 4.743 0.489 14.758 N.ap 1 LIG 0.064348 - 13 C9 5.897 0.381 15.486 C.aq 1 LIG -0.163528 - 14 C10 5.594 -0.533 16.523 C.av 1 LIG 0.031374 - 15 N4 4.380 -1.046 16.368 N.aw 1 LIG -0.513415 - 16 C11 3.836 -0.391 15.329 C.ax 1 LIG 0.172580 - 17 C12 2.648 2.154 12.123 C.ay 1 LIG 0.106618 - 18 C13 3.565 2.637 11.163 C.az 1 LIG -0.192011 - 19 C14 3.133 3.463 10.124 C.bb 1 LIG -0.208140 - 20 C15 1.796 3.816 10.040 C.bc 1 LIG 0.204351 - 21 O2 1.400 4.640 9.016 O.bd 1 LIG -0.386705 - 22 C16 0.025 4.467 8.600 C.bf 1 LIG 0.175482 - 23 C17 -1.031 4.322 9.754 C.bg 1 LIG 0.627535 - 24 O3 -2.209 4.659 9.669 O.bh 1 LIG -0.602254 - 25 N5 -0.463 3.754 10.850 N.bj 1 LIG -0.483664 - 26 C18 0.876 3.378 10.973 C.bk 1 LIG 0.131015 - 27 C19 1.294 2.551 12.026 C.bl 1 LIG -0.268049 - 28 C20 -0.554 -0.819 14.190 C.bm 1 LIG -0.300390 - 29 C21 -1.941 -1.087 14.060 C.bn 1 LIG 0.202117 - 30 O4 -2.748 -0.349 13.207 O.bo 1 LIG -0.347967 - 31 C22 -2.226 0.648 12.350 C.bp 1 LIG 0.060113 - 32 H1 -5.336 -3.253 13.586 H.bq 1 LIG 0.055307 - 33 H2 -3.787 -4.090 13.558 H.bs 1 LIG 0.055307 - 34 H3 -4.011 -2.583 12.643 H.bt 1 LIG 0.055307 - 35 H4 -2.201 -3.660 16.262 H.bu 1 LIG 0.155512 - 36 H5 0.199 -3.203 16.501 H.bv 1 LIG 0.144784 - 37 H6 1.994 -1.943 16.056 H.bw 1 LIG 0.364557 - 38 H7 5.174 1.956 13.339 H.bx 1 LIG 0.120105 - 39 H8 6.781 0.964 15.277 H.by 1 LIG 0.149907 - 40 H9 6.235 -0.812 17.346 H.bz 1 LIG 0.150283 - 41 H10 4.605 2.351 11.216 H.cb 1 LIG 0.171712 - 42 H11 3.834 3.821 9.387 H.ci 1 LIG 0.171535 - 43 H12 -0.288 5.277 7.939 H.cj 1 LIG 0.053322 - 44 H13 -0.036 3.543 8.019 H.ck 1 LIG 0.053322 - 45 H14 -1.093 3.572 11.615 H.cm 1 LIG 0.320821 - 46 H15 0.581 2.214 12.766 H.cn 1 LIG 0.149612 - 47 H16 -0.111 -0.027 13.622 H.ct 1 LIG 0.196654 - 48 H17 -3.047 1.073 11.770 H.cw 1 LIG 0.057904 - 49 H18 -1.504 0.234 11.648 H.da 1 LIG 0.057904 - 50 H19 -1.777 1.454 12.928 H.db 1 LIG 0.057904 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 22 23 1 - 40 22 43 1 - 41 22 44 1 - 42 23 24 2 - 43 23 25 1 - 44 25 26 1 - 45 25 45 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265025/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265025/L1.frcmod deleted file mode 100644 index 94c80bf..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/L1.frcmod +++ /dev/null @@ -1,403 +0,0 @@ -Force Field parameters of IVGJQHCNAWVBPA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 15.999 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 315.200 1.412 -bc-bk 378.600 1.398 -bd-bf 356.200 1.379 -bd-cj 527.300 1.013 -bf-bg 652.600 1.218 -bf-bh 243.200 1.524 -bh-bj 284.800 1.432 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 357.500 1.370 -bk-bl 378.600 1.398 -bl-cn 395.700 1.086 -bm-bn 378.600 1.398 -bm-ct 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-cw 375.900 1.097 -bp-da 375.900 1.097 -bp-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-ct 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bk 68.800 120.020 -ay-bl-cn 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 85.600 120.190 -bb-bc-bk 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 65.700 123.710 -bc-bd-cj 48.000 116.000 -bc-bk-bj 87.300 119.200 -bc-bk-bl 68.800 120.020 -bd-bc-bk 85.600 120.190 -bd-bf-bg 113.800 123.050 -bd-bf-bh 84.300 115.180 -bf-bd-cj 48.700 117.550 -bf-bh-bj 85.300 109.210 -bf-bh-ck 47.500 108.220 -bf-bh-cm 47.500 108.220 -bg-bf-bh 84.600 123.200 -bh-bj-bk 66.100 117.960 -bj-bh-ck 62.400 109.780 -bj-bh-cm 62.400 109.780 -bj-bk-bl 87.300 119.200 -bk-bl-cn 48.700 119.880 -bm-bn-bo 87.300 119.200 -bn-bm-ct 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-cw 62.400 109.780 -bo-bp-da 62.400 109.780 -bo-bp-db 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -ck-bh-cm 38.800 108.460 -cw-bp-da 38.800 108.460 -cw-bp-db 38.800 108.460 -da-bp-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bk 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.080000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.630000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 -1.000000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-ck 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-ck 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cm 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cm 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bd-cj 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bk 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bc-bj-bk-bl 1.100000 180.000 2.0 -ay-bk-bl-cn 1.100000 180.000 2.0 -ah-bn-bm-ct 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.83522 0.11740 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.90689 0.10780 -bj 1.77130 0.07260 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265025/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265025/L1.mol2 deleted file mode 100644 index 01caa96..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/L1.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L1 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.107 13.567 aa 1 L1 0.065235 - 2 O1 -3.874 -2.356 14.710 ab 1 L1 -0.353571 - 3 C2 -2.527 -2.107 14.813 ad 1 L1 0.191351 - 4 C3 -1.752 -2.872 15.675 ae 1 L1 -0.222080 - 5 C4 -0.393 -2.615 15.812 af 1 L1 -0.223301 - 6 C5 0.220 -1.588 15.090 ah 1 L1 0.272411 - 7 N1 1.604 -1.367 15.330 ai 1 L1 -0.566138 - 8 C6 2.525 -0.434 14.783 aj 1 L1 0.446581 - 9 N2 2.152 0.404 13.769 ak 1 L1 -0.554732 - 10 C7 3.098 1.239 13.233 an 1 L1 0.211846 - 11 C8 4.400 1.276 13.701 ao 1 L1 -0.118031 - 12 N3 4.737 0.493 14.760 ap 1 L1 0.065638 - 13 C9 5.893 0.391 15.481 aq 1 L1 -0.163243 - 14 C10 5.603 -0.548 16.505 av 1 L1 0.031391 - 15 N4 4.388 -1.060 16.354 aw 1 L1 -0.513554 - 16 C11 3.833 -0.388 15.331 ax 1 L1 0.172405 - 17 C12 2.641 2.140 12.127 ay 1 L1 0.108803 - 18 C13 3.558 2.640 11.167 az 1 L1 -0.194284 - 19 C14 3.112 3.465 10.122 bb 1 L1 -0.210842 - 20 C15 1.763 3.804 10.040 bc 1 L1 0.129547 - 21 N5 1.298 4.612 9.007 bd 1 L1 -0.481926 - 22 C16 -0.006 4.851 8.718 bf 1 L1 0.627010 - 23 O2 -0.412 5.631 7.855 bg 1 L1 -0.601719 - 24 C17 -0.927 3.967 9.625 bh 1 L1 0.176076 - 25 O3 -0.439 3.702 10.958 bj 1 L1 -0.390441 - 26 C18 0.881 3.337 10.999 bk 1 L1 0.205260 - 27 C19 1.296 2.513 12.028 bl 1 L1 -0.265522 - 28 C20 -0.555 -0.814 14.194 bm 1 L1 -0.300426 - 29 C21 -1.941 -1.077 14.065 bn 1 L1 0.201860 - 30 O4 -2.743 -0.321 13.226 bo 1 L1 -0.348635 - 31 C22 -2.199 0.370 12.114 bp 1 L1 0.060412 - 32 H1 -5.336 -3.251 13.581 bq 1 L1 0.055233 - 33 H2 -3.786 -4.092 13.558 bs 1 L1 0.055233 - 34 H3 -4.002 -2.590 12.640 bt 1 L1 0.055233 - 35 H4 -2.209 -3.662 16.253 bu 1 L1 0.155501 - 36 H5 0.195 -3.208 16.499 bv 1 L1 0.144920 - 37 H6 2.000 -1.967 16.042 bw 1 L1 0.364501 - 38 H7 5.160 1.940 13.316 bx 1 L1 0.124459 - 39 H8 6.770 0.989 15.274 by 1 L1 0.150875 - 40 H9 6.252 -0.847 17.311 bz 1 L1 0.150302 - 41 H10 4.602 2.368 11.221 cb 1 L1 0.169297 - 42 H11 3.812 3.828 9.379 ci 1 L1 0.155234 - 43 H12 1.966 5.055 8.396 cj 1 L1 0.322877 - 44 H13 -1.026 3.001 9.121 ck 1 L1 0.052449 - 45 H14 -1.905 4.436 9.636 cm 1 L1 0.052449 - 46 H15 0.582 2.174 12.762 cn 1 L1 0.165185 - 47 H16 -0.114 -0.019 13.628 ct 1 L1 0.196540 - 48 H17 -3.026 0.826 11.565 cw 1 L1 0.057443 - 49 H18 -1.697 -0.317 11.434 da 1 L1 0.057443 - 50 H19 -1.523 1.166 12.413 db 1 L1 0.057443 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 24 1 - 42 24 25 1 - 43 24 44 1 - 44 24 45 1 - 45 25 26 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265025/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265025/L2.frcmod deleted file mode 100644 index 94c80bf..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/L2.frcmod +++ /dev/null @@ -1,403 +0,0 @@ -Force Field parameters of IVGJQHCNAWVBPA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 15.999 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 315.200 1.412 -bc-bk 378.600 1.398 -bd-bf 356.200 1.379 -bd-cj 527.300 1.013 -bf-bg 652.600 1.218 -bf-bh 243.200 1.524 -bh-bj 284.800 1.432 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 357.500 1.370 -bk-bl 378.600 1.398 -bl-cn 395.700 1.086 -bm-bn 378.600 1.398 -bm-ct 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-cw 375.900 1.097 -bp-da 375.900 1.097 -bp-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-ct 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bk 68.800 120.020 -ay-bl-cn 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 85.600 120.190 -bb-bc-bk 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 65.700 123.710 -bc-bd-cj 48.000 116.000 -bc-bk-bj 87.300 119.200 -bc-bk-bl 68.800 120.020 -bd-bc-bk 85.600 120.190 -bd-bf-bg 113.800 123.050 -bd-bf-bh 84.300 115.180 -bf-bd-cj 48.700 117.550 -bf-bh-bj 85.300 109.210 -bf-bh-ck 47.500 108.220 -bf-bh-cm 47.500 108.220 -bg-bf-bh 84.600 123.200 -bh-bj-bk 66.100 117.960 -bj-bh-ck 62.400 109.780 -bj-bh-cm 62.400 109.780 -bj-bk-bl 87.300 119.200 -bk-bl-cn 48.700 119.880 -bm-bn-bo 87.300 119.200 -bn-bm-ct 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-cw 62.400 109.780 -bo-bp-da 62.400 109.780 -bo-bp-db 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -ck-bh-cm 38.800 108.460 -cw-bp-da 38.800 108.460 -cw-bp-db 38.800 108.460 -da-bp-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bk 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.080000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.630000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 -1.000000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-ck 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-ck 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cm 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cm 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bd-cj 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bk 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bc-bj-bk-bl 1.100000 180.000 2.0 -ay-bk-bl-cn 1.100000 180.000 2.0 -ah-bn-bm-ct 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.83522 0.11740 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.90689 0.10780 -bj 1.77130 0.07260 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265025/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265025/L2.mol2 deleted file mode 100644 index c4ca575..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/L2.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -L2 -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.107 13.567 aa 1 L2 0.065235 - 2 O1 -3.874 -2.356 14.710 ab 1 L2 -0.353571 - 3 C2 -2.527 -2.107 14.813 ad 1 L2 0.191351 - 4 C3 -1.752 -2.872 15.675 ae 1 L2 -0.222080 - 5 C4 -0.393 -2.615 15.812 af 1 L2 -0.223301 - 6 C5 0.220 -1.588 15.090 ah 1 L2 0.272411 - 7 N1 1.604 -1.367 15.330 ai 1 L2 -0.566138 - 8 C6 2.525 -0.434 14.783 aj 1 L2 0.446581 - 9 N2 2.152 0.404 13.769 ak 1 L2 -0.554732 - 10 C7 3.098 1.239 13.233 an 1 L2 0.211846 - 11 C8 4.400 1.276 13.701 ao 1 L2 -0.118031 - 12 N3 4.737 0.493 14.760 ap 1 L2 0.065638 - 13 C9 5.893 0.391 15.481 aq 1 L2 -0.163243 - 14 C10 5.603 -0.548 16.505 av 1 L2 0.031391 - 15 N4 4.388 -1.060 16.354 aw 1 L2 -0.513554 - 16 C11 3.833 -0.388 15.331 ax 1 L2 0.172405 - 17 C12 2.641 2.140 12.127 ay 1 L2 0.108803 - 18 C13 3.558 2.640 11.167 az 1 L2 -0.194284 - 19 C14 3.112 3.465 10.122 bb 1 L2 -0.210842 - 20 C15 1.763 3.804 10.040 bc 1 L2 0.129547 - 21 N5 1.298 4.612 9.007 bd 1 L2 -0.481926 - 22 C16 -0.006 4.851 8.718 bf 1 L2 0.627010 - 23 O2 -0.412 5.631 7.855 bg 1 L2 -0.601719 - 24 C17 -0.927 3.967 9.625 bh 1 L2 0.176076 - 25 O3 -0.439 3.702 10.958 bj 1 L2 -0.390441 - 26 C18 0.881 3.337 10.999 bk 1 L2 0.205260 - 27 C19 1.296 2.513 12.028 bl 1 L2 -0.265522 - 28 C20 -0.555 -0.814 14.194 bm 1 L2 -0.300426 - 29 C21 -1.941 -1.077 14.065 bn 1 L2 0.201860 - 30 O4 -2.743 -0.321 13.226 bo 1 L2 -0.348635 - 31 C22 -2.199 0.370 12.114 bp 1 L2 0.060412 - 32 H1 -5.336 -3.251 13.581 bq 1 L2 0.055233 - 33 H2 -3.786 -4.092 13.558 bs 1 L2 0.055233 - 34 H3 -4.002 -2.590 12.640 bt 1 L2 0.055233 - 35 H4 -2.209 -3.662 16.253 bu 1 L2 0.155501 - 36 H5 0.195 -3.208 16.499 bv 1 L2 0.144920 - 37 H6 2.000 -1.967 16.042 bw 1 L2 0.364501 - 38 H7 5.160 1.940 13.316 bx 1 L2 0.124459 - 39 H8 6.770 0.989 15.274 by 1 L2 0.150875 - 40 H9 6.252 -0.847 17.311 bz 1 L2 0.150302 - 41 H10 4.602 2.368 11.221 cb 1 L2 0.169297 - 42 H11 3.812 3.828 9.379 ci 1 L2 0.155234 - 43 H12 1.966 5.055 8.396 cj 1 L2 0.322877 - 44 H13 -1.026 3.001 9.121 ck 1 L2 0.052449 - 45 H14 -1.905 4.436 9.636 cm 1 L2 0.052449 - 46 H15 0.582 2.174 12.762 cn 1 L2 0.165185 - 47 H16 -0.114 -0.019 13.628 ct 1 L2 0.196540 - 48 H17 -3.026 0.826 11.565 cw 1 L2 0.057443 - 49 H18 -1.697 -0.317 11.434 da 1 L2 0.057443 - 50 H19 -1.523 1.166 12.413 db 1 L2 0.057443 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 24 1 - 42 24 25 1 - 43 24 44 1 - 44 24 45 1 - 45 25 26 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265025/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265025/leaprc_header deleted file mode 100644 index 539c4e4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/leaprc_header +++ /dev/null @@ -1,53 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp3" } - { "bf" "C" "sp2" } - { "bg" "O" "sp2" } - { "bh" "C" "sp3" } - { "bj" "O" "sp3" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "O" "sp3" } - { "bp" "C" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265025/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265025/ligand.ac deleted file mode 100644 index 9ba82d4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/ligand.ac +++ /dev/null @@ -1,106 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H19 C22 N5 O4 -ATOM 1 C1 MOL 1 -4.255 -3.107 13.567 0.000000 c3 -ATOM 2 O1 MOL 1 -3.874 -2.356 14.710 0.000000 os -ATOM 3 C2 MOL 1 -2.527 -2.107 14.813 0.000000 ca -ATOM 4 C3 MOL 1 -1.752 -2.872 15.675 0.000000 ca -ATOM 5 C4 MOL 1 -0.393 -2.615 15.812 0.000000 ca -ATOM 6 C5 MOL 1 0.220 -1.588 15.090 0.000000 ca -ATOM 7 N1 MOL 1 1.604 -1.367 15.330 0.000000 nu -ATOM 8 C6 MOL 1 2.525 -0.434 14.783 0.000000 cc -ATOM 9 N2 MOL 1 2.152 0.404 13.769 0.000000 nd -ATOM 10 C7 MOL 1 3.098 1.239 13.233 0.000000 cd -ATOM 11 C8 MOL 1 4.400 1.276 13.701 0.000000 cc -ATOM 12 N3 MOL 1 4.737 0.493 14.760 0.000000 na -ATOM 13 C9 MOL 1 5.893 0.391 15.481 0.000000 cc -ATOM 14 C10 MOL 1 5.603 -0.548 16.505 0.000000 cd -ATOM 15 N4 MOL 1 4.388 -1.060 16.354 0.000000 nd -ATOM 16 C11 MOL 1 3.833 -0.388 15.331 0.000000 cc -ATOM 17 C12 MOL 1 2.641 2.140 12.127 0.000000 ca -ATOM 18 C13 MOL 1 3.558 2.640 11.167 0.000000 ca -ATOM 19 C14 MOL 1 3.112 3.465 10.122 0.000000 ca -ATOM 20 C15 MOL 1 1.763 3.804 10.040 0.000000 ca -ATOM 21 N5 MOL 1 1.298 4.612 9.007 0.000000 ns -ATOM 22 C16 MOL 1 -0.006 4.851 8.718 0.000000 c -ATOM 23 O2 MOL 1 -0.412 5.631 7.855 0.000000 o -ATOM 24 C17 MOL 1 -0.927 3.967 9.625 0.000000 c3 -ATOM 25 O3 MOL 1 -0.439 3.702 10.958 0.000000 os -ATOM 26 C18 MOL 1 0.881 3.337 10.999 0.000000 ca -ATOM 27 C19 MOL 1 1.296 2.513 12.028 0.000000 ca -ATOM 28 C20 MOL 1 -0.555 -0.814 14.194 0.000000 ca -ATOM 29 C21 MOL 1 -1.941 -1.077 14.065 0.000000 ca -ATOM 30 O4 MOL 1 -2.743 -0.321 13.226 0.000000 os -ATOM 31 C22 MOL 1 -2.199 0.370 12.114 0.000000 c3 -ATOM 32 H1 MOL 1 -5.336 -3.251 13.581 0.000000 h1 -ATOM 33 H2 MOL 1 -3.786 -4.092 13.558 0.000000 h1 -ATOM 34 H3 MOL 1 -4.002 -2.590 12.640 0.000000 h1 -ATOM 35 H4 MOL 1 -2.209 -3.662 16.253 0.000000 ha -ATOM 36 H5 MOL 1 0.195 -3.208 16.499 0.000000 ha -ATOM 37 H6 MOL 1 2.000 -1.967 16.042 0.000000 hn -ATOM 38 H7 MOL 1 5.160 1.940 13.316 0.000000 h4 -ATOM 39 H8 MOL 1 6.770 0.989 15.274 0.000000 h4 -ATOM 40 H9 MOL 1 6.252 -0.847 17.311 0.000000 h4 -ATOM 41 H10 MOL 1 4.602 2.368 11.221 0.000000 ha -ATOM 42 H11 MOL 1 3.812 3.828 9.379 0.000000 ha -ATOM 43 H12 MOL 1 1.966 5.055 8.396 0.000000 hn -ATOM 44 H13 MOL 1 -1.026 3.001 9.121 0.000000 h1 -ATOM 45 H14 MOL 1 -1.905 4.436 9.636 0.000000 h1 -ATOM 46 H15 MOL 1 0.582 2.174 12.762 0.000000 ha -ATOM 47 H16 MOL 1 -0.114 -0.019 13.628 0.000000 ha -ATOM 48 H17 MOL 1 -3.026 0.826 11.565 0.000000 h1 -ATOM 49 H18 MOL 1 -1.697 -0.317 11.434 0.000000 h1 -ATOM 50 H19 MOL 1 -1.523 1.166 12.413 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 32 1 C1 H1 -BOND 3 1 33 1 C1 H2 -BOND 4 1 34 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 29 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 35 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 36 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 28 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 37 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 38 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 39 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 40 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 27 8 C12 C19 -BOND 32 18 19 8 C13 C14 -BOND 33 18 41 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 42 1 C14 H11 -BOND 36 20 21 1 C15 N5 -BOND 37 20 26 8 C15 C18 -BOND 38 21 22 1 N5 C16 -BOND 39 21 43 1 N5 H12 -BOND 40 22 23 2 C16 O2 -BOND 41 22 24 1 C16 C17 -BOND 42 24 25 1 C17 O3 -BOND 43 24 44 1 C17 H13 -BOND 44 24 45 1 C17 H14 -BOND 45 25 26 1 O3 C18 -BOND 46 26 27 7 C18 C19 -BOND 47 27 46 1 C19 H15 -BOND 48 28 29 7 C20 C21 -BOND 49 28 47 1 C20 H16 -BOND 50 29 30 1 C21 O4 -BOND 51 30 31 1 O4 C22 -BOND 52 31 48 1 C22 H17 -BOND 53 31 49 1 C22 H18 -BOND 54 31 50 1 C22 H19 diff --git a/atm/syk/input/forcefield/CHEMBL3265025/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265025/ligand.stxff deleted file mode 100644 index 8869944..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/ligand.stxff +++ /dev/null @@ -1,155 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype ns LJ12_6 14.010 3.2700 0.1174 gaff nan nan -atomtype c LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca ns harmonic 1.412 315.20 gaff nan nan -bondterm c ns harmonic 1.379 356.20 gaff nan nan -bondterm hn ns harmonic 1.013 527.30 gaff nan nan -bondterm c o harmonic 1.218 652.60 gaff nan nan -bondterm c c3 harmonic 1.524 243.20 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca ns harmonic 120.190 85.600 gaff nan nan -angleterm c ns ca harmonic 123.710 65.700 gaff nan nan -angleterm ca ns hn harmonic 116.000 48.000 gaff nan nan -angleterm ns c o harmonic 123.050 113.800 gaff nan nan -angleterm c3 c ns harmonic 115.180 84.300 gaff nan nan -angleterm c ns hn harmonic 117.550 48.700 gaff nan nan -angleterm c c3 os harmonic 109.210 85.300 gaff nan nan -angleterm c c3 h1 harmonic 108.220 47.500 gaff nan nan -angleterm c3 c o harmonic 123.200 84.600 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns c amber 0.0000 0.9500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ns hn amber 0.0000 0.4500 0.0000 0.0000 gaff nan nan -dihedralterm o c ns ca amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c ns ca amber 0.0000 0.7500 0.5000 0.0000 gaff nan nan -dihedralterm ns ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ns c c3 os amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ns c c3 h1 amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm o c c3 os amber 0.0800 0.6300 -1.0000 0.0000 gaff nan nan -dihedralterm o c c3 h1 amber 0.8000 0.0000 -0.0800 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ns amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm o c ns hn amber 2.0000 2.5000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c ns hn amber 0.0000 2.5000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca ns amber 1.1 gaff nan nan -improperterm c ca ns hn amber 1.1 gaff nan nan -improperterm c3 ns c o amber 10.5 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265025/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265025/vacuum.frcmod deleted file mode 100644 index 94c80bf..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/vacuum.frcmod +++ /dev/null @@ -1,403 +0,0 @@ -Force Field parameters of IVGJQHCNAWVBPA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 15.999 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 315.200 1.412 -bc-bk 378.600 1.398 -bd-bf 356.200 1.379 -bd-cj 527.300 1.013 -bf-bg 652.600 1.218 -bf-bh 243.200 1.524 -bh-bj 284.800 1.432 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 357.500 1.370 -bk-bl 378.600 1.398 -bl-cn 395.700 1.086 -bm-bn 378.600 1.398 -bm-ct 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-cw 375.900 1.097 -bp-da 375.900 1.097 -bp-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-ct 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bk 68.800 120.020 -ay-bl-cn 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 85.600 120.190 -bb-bc-bk 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 65.700 123.710 -bc-bd-cj 48.000 116.000 -bc-bk-bj 87.300 119.200 -bc-bk-bl 68.800 120.020 -bd-bc-bk 85.600 120.190 -bd-bf-bg 113.800 123.050 -bd-bf-bh 84.300 115.180 -bf-bd-cj 48.700 117.550 -bf-bh-bj 85.300 109.210 -bf-bh-ck 47.500 108.220 -bf-bh-cm 47.500 108.220 -bg-bf-bh 84.600 123.200 -bh-bj-bk 66.100 117.960 -bj-bh-ck 62.400 109.780 -bj-bh-cm 62.400 109.780 -bj-bk-bl 87.300 119.200 -bk-bl-cn 48.700 119.880 -bm-bn-bo 87.300 119.200 -bn-bm-ct 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-cw 62.400 109.780 -bo-bp-da 62.400 109.780 -bo-bp-db 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -ck-bh-cm 38.800 108.460 -cw-bp-da 38.800 108.460 -cw-bp-db 38.800 108.460 -da-bp-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bk 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.080000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.630000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 -1.000000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-ck 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-ck 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cm 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cm 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bd-cj 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bk 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bc-bj-bk-bl 1.100000 180.000 2.0 -ay-bk-bl-cn 1.100000 180.000 2.0 -ah-bn-bm-ct 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.83522 0.11740 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.90689 0.10780 -bj 1.77130 0.07260 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265025/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265025/vacuum.mol2 deleted file mode 100644 index 09749da..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/vacuum.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.107 13.567 aa 1 LIG 0.065235 - 2 O1 -3.874 -2.356 14.710 ab 1 LIG -0.353571 - 3 C2 -2.527 -2.107 14.813 ad 1 LIG 0.191351 - 4 C3 -1.752 -2.872 15.675 ae 1 LIG -0.222080 - 5 C4 -0.393 -2.615 15.812 af 1 LIG -0.223301 - 6 C5 0.220 -1.588 15.090 ah 1 LIG 0.272411 - 7 N1 1.604 -1.367 15.330 ai 1 LIG -0.566138 - 8 C6 2.525 -0.434 14.783 aj 1 LIG 0.446581 - 9 N2 2.152 0.404 13.769 ak 1 LIG -0.554732 - 10 C7 3.098 1.239 13.233 an 1 LIG 0.211846 - 11 C8 4.400 1.276 13.701 ao 1 LIG -0.118031 - 12 N3 4.737 0.493 14.760 ap 1 LIG 0.065638 - 13 C9 5.893 0.391 15.481 aq 1 LIG -0.163243 - 14 C10 5.603 -0.548 16.505 av 1 LIG 0.031391 - 15 N4 4.388 -1.060 16.354 aw 1 LIG -0.513554 - 16 C11 3.833 -0.388 15.331 ax 1 LIG 0.172405 - 17 C12 2.641 2.140 12.127 ay 1 LIG 0.108803 - 18 C13 3.558 2.640 11.167 az 1 LIG -0.194284 - 19 C14 3.112 3.465 10.122 bb 1 LIG -0.210842 - 20 C15 1.763 3.804 10.040 bc 1 LIG 0.129547 - 21 N5 1.298 4.612 9.007 bd 1 LIG -0.481926 - 22 C16 -0.006 4.851 8.718 bf 1 LIG 0.627010 - 23 O2 -0.412 5.631 7.855 bg 1 LIG -0.601719 - 24 C17 -0.927 3.967 9.625 bh 1 LIG 0.176076 - 25 O3 -0.439 3.702 10.958 bj 1 LIG -0.390441 - 26 C18 0.881 3.337 10.999 bk 1 LIG 0.205260 - 27 C19 1.296 2.513 12.028 bl 1 LIG -0.265522 - 28 C20 -0.555 -0.814 14.194 bm 1 LIG -0.300426 - 29 C21 -1.941 -1.077 14.065 bn 1 LIG 0.201860 - 30 O4 -2.743 -0.321 13.226 bo 1 LIG -0.348635 - 31 C22 -2.199 0.370 12.114 bp 1 LIG 0.060412 - 32 H1 -5.336 -3.251 13.581 bq 1 LIG 0.055233 - 33 H2 -3.786 -4.092 13.558 bs 1 LIG 0.055233 - 34 H3 -4.002 -2.590 12.640 bt 1 LIG 0.055233 - 35 H4 -2.209 -3.662 16.253 bu 1 LIG 0.155501 - 36 H5 0.195 -3.208 16.499 bv 1 LIG 0.144920 - 37 H6 2.000 -1.967 16.042 bw 1 LIG 0.364501 - 38 H7 5.160 1.940 13.316 bx 1 LIG 0.124459 - 39 H8 6.770 0.989 15.274 by 1 LIG 0.150875 - 40 H9 6.252 -0.847 17.311 bz 1 LIG 0.150302 - 41 H10 4.602 2.368 11.221 cb 1 LIG 0.169297 - 42 H11 3.812 3.828 9.379 ci 1 LIG 0.155234 - 43 H12 1.966 5.055 8.396 cj 1 LIG 0.322877 - 44 H13 -1.026 3.001 9.121 ck 1 LIG 0.052449 - 45 H14 -1.905 4.436 9.636 cm 1 LIG 0.052449 - 46 H15 0.582 2.174 12.762 cn 1 LIG 0.165185 - 47 H16 -0.114 -0.019 13.628 ct 1 LIG 0.196540 - 48 H17 -3.026 0.826 11.565 cw 1 LIG 0.057443 - 49 H18 -1.697 -0.317 11.434 da 1 LIG 0.057443 - 50 H19 -1.523 1.166 12.413 db 1 LIG 0.057443 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 24 1 - 42 24 25 1 - 43 24 44 1 - 44 24 45 1 - 45 25 26 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265025/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265025/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265025/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265025/vacuum_gaff.frcmod deleted file mode 100644 index 94c80bf..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/vacuum_gaff.frcmod +++ /dev/null @@ -1,403 +0,0 @@ -Force Field parameters of IVGJQHCNAWVBPA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 15.999 -bh 12.011 -bj 15.999 -bk 12.011 -bl 12.011 -bm 12.011 -bn 12.011 -bo 15.999 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bn 378.600 1.398 -ae-af 378.600 1.398 -ae-bu 395.700 1.086 -af-ah 378.600 1.398 -af-bv 395.700 1.086 -ah-ai 347.100 1.386 -ah-bm 378.600 1.398 -ai-aj 363.500 1.373 -ai-bw 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bx 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-by 403.900 1.082 -av-aw 369.100 1.369 -av-bz 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bl 378.600 1.398 -az-bb 378.600 1.398 -az-cb 395.700 1.086 -bb-bc 378.600 1.398 -bb-ci 395.700 1.086 -bc-bd 315.200 1.412 -bc-bk 378.600 1.398 -bd-bf 356.200 1.379 -bd-cj 527.300 1.013 -bf-bg 652.600 1.218 -bf-bh 243.200 1.524 -bh-bj 284.800 1.432 -bh-ck 375.900 1.097 -bh-cm 375.900 1.097 -bj-bk 357.500 1.370 -bk-bl 378.600 1.398 -bl-cn 395.700 1.086 -bm-bn 378.600 1.398 -bm-ct 395.700 1.086 -bn-bo 357.500 1.370 -bo-bp 284.800 1.432 -bp-cw 375.900 1.097 -bp-da 375.900 1.097 -bp-db 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-aa-bt 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bn 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bu 48.700 119.880 -ad-bn-bm 68.800 120.020 -ad-bn-bo 87.300 119.200 -ae-ad-bn 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bv 48.700 119.880 -af-ae-bu 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bm 68.800 120.020 -ah-af-bv 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bw 48.800 116.070 -ah-bm-bn 68.800 120.020 -ah-bm-ct 48.700 119.880 -ai-ah-bm 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bw 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bx 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bl 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bx 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-by 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bz 47.800 128.480 -av-aq-by 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bz 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-cb 48.700 119.880 -ay-bl-bk 68.800 120.020 -ay-bl-cn 48.700 119.880 -az-ay-bl 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-ci 48.700 119.880 -bb-az-cb 48.700 119.880 -bb-bc-bd 85.600 120.190 -bb-bc-bk 68.800 120.020 -bc-bb-ci 48.700 119.880 -bc-bd-bf 65.700 123.710 -bc-bd-cj 48.000 116.000 -bc-bk-bj 87.300 119.200 -bc-bk-bl 68.800 120.020 -bd-bc-bk 85.600 120.190 -bd-bf-bg 113.800 123.050 -bd-bf-bh 84.300 115.180 -bf-bd-cj 48.700 117.550 -bf-bh-bj 85.300 109.210 -bf-bh-ck 47.500 108.220 -bf-bh-cm 47.500 108.220 -bg-bf-bh 84.600 123.200 -bh-bj-bk 66.100 117.960 -bj-bh-ck 62.400 109.780 -bj-bh-cm 62.400 109.780 -bj-bk-bl 87.300 119.200 -bk-bl-cn 48.700 119.880 -bm-bn-bo 87.300 119.200 -bn-bm-ct 48.700 119.880 -bn-bo-bp 66.100 117.960 -bo-bp-cw 62.400 109.780 -bo-bp-da 62.400 109.780 -bo-bp-db 62.400 109.780 -bq-aa-bs 38.800 108.460 -bq-aa-bt 38.800 108.460 -bs-aa-bt 38.800 108.460 -ck-bh-cm 38.800 108.460 -cw-bp-da 38.800 108.460 -cw-bp-db 38.800 108.460 -da-bp-db 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bn 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bm-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bl 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-cj 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 0.750000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bh 1 0.500000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bk-bj-bh 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-ck 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bh-cm 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bk 1 0.950000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bh-bj-bk 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 2.000000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.080000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 0.630000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-bj 1 -1.000000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-ck 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-ck 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cm 1 0.800000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -bg-bf-bh-cm 1 -0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bf-bd-cj 1 2.500000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bc-bd-cj 1 0.450000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ck 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bl-ay-az-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ah-ai-bw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ad-ae-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-cw 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -by-aq-av-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cb-az-bb-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bn 1.100000 180.000 2.0 -ad-af-ae-bu 1.100000 180.000 2.0 -ae-ah-af-bv 1.100000 180.000 2.0 -af-ai-ah-bm 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bx 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-by 1.100000 180.000 2.0 -aq-aw-av-bz 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bl 1.100000 180.000 2.0 -ay-bb-az-cb 1.100000 180.000 2.0 -az-bc-bb-ci 1.100000 180.000 2.0 -bb-bd-bc-bk 1.100000 180.000 2.0 -bd-bg-bf-bh 1.100000 180.000 2.0 -bc-bj-bk-bl 1.100000 180.000 2.0 -ay-bk-bl-cn 1.100000 180.000 2.0 -ah-bn-bm-ct 1.100000 180.000 2.0 -ad-bm-bn-bo 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.83522 0.11740 -bf 1.86059 0.09880 -bg 1.71069 0.14630 -bh 1.90689 0.10780 -bj 1.77130 0.07260 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.77130 0.07260 -bp 1.90689 0.10780 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 0.62100 0.01000 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.35930 0.02080 -da 1.35930 0.02080 -db 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265025/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265025/vacuum_stxat.mol2 deleted file mode 100644 index a0d206f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/vacuum_stxat.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.107 13.567 c3 1 LIG 0.065235 - 2 O1 -3.874 -2.356 14.710 os 1 LIG -0.353571 - 3 C2 -2.527 -2.107 14.813 ca 1 LIG 0.191351 - 4 C3 -1.752 -2.872 15.675 ca 1 LIG -0.222080 - 5 C4 -0.393 -2.615 15.812 ca 1 LIG -0.223301 - 6 C5 0.220 -1.588 15.090 ca 1 LIG 0.272411 - 7 N1 1.604 -1.367 15.330 nu 1 LIG -0.566138 - 8 C6 2.525 -0.434 14.783 cc 1 LIG 0.446581 - 9 N2 2.152 0.404 13.769 nd 1 LIG -0.554732 - 10 C7 3.098 1.239 13.233 cd 1 LIG 0.211846 - 11 C8 4.400 1.276 13.701 cc 1 LIG -0.118031 - 12 N3 4.737 0.493 14.760 na 1 LIG 0.065638 - 13 C9 5.893 0.391 15.481 cc 1 LIG -0.163243 - 14 C10 5.603 -0.548 16.505 cd 1 LIG 0.031391 - 15 N4 4.388 -1.060 16.354 nd 1 LIG -0.513554 - 16 C11 3.833 -0.388 15.331 cc 1 LIG 0.172405 - 17 C12 2.641 2.140 12.127 ca 1 LIG 0.108803 - 18 C13 3.558 2.640 11.167 ca 1 LIG -0.194284 - 19 C14 3.112 3.465 10.122 ca 1 LIG -0.210842 - 20 C15 1.763 3.804 10.040 ca 1 LIG 0.129547 - 21 N5 1.298 4.612 9.007 ns 1 LIG -0.481926 - 22 C16 -0.006 4.851 8.718 c 1 LIG 0.627010 - 23 O2 -0.412 5.631 7.855 o 1 LIG -0.601719 - 24 C17 -0.927 3.967 9.625 c3 1 LIG 0.176076 - 25 O3 -0.439 3.702 10.958 os 1 LIG -0.390441 - 26 C18 0.881 3.337 10.999 ca 1 LIG 0.205260 - 27 C19 1.296 2.513 12.028 ca 1 LIG -0.265522 - 28 C20 -0.555 -0.814 14.194 ca 1 LIG -0.300426 - 29 C21 -1.941 -1.077 14.065 ca 1 LIG 0.201860 - 30 O4 -2.743 -0.321 13.226 os 1 LIG -0.348635 - 31 C22 -2.199 0.370 12.114 c3 1 LIG 0.060412 - 32 H1 -5.336 -3.251 13.581 h1 1 LIG 0.055233 - 33 H2 -3.786 -4.092 13.558 h1 1 LIG 0.055233 - 34 H3 -4.002 -2.590 12.640 h1 1 LIG 0.055233 - 35 H4 -2.209 -3.662 16.253 ha 1 LIG 0.155501 - 36 H5 0.195 -3.208 16.499 ha 1 LIG 0.144920 - 37 H6 2.000 -1.967 16.042 hn 1 LIG 0.364501 - 38 H7 5.160 1.940 13.316 h4 1 LIG 0.124459 - 39 H8 6.770 0.989 15.274 h4 1 LIG 0.150875 - 40 H9 6.252 -0.847 17.311 h4 1 LIG 0.150302 - 41 H10 4.602 2.368 11.221 ha 1 LIG 0.169297 - 42 H11 3.812 3.828 9.379 ha 1 LIG 0.155234 - 43 H12 1.966 5.055 8.396 hn 1 LIG 0.322877 - 44 H13 -1.026 3.001 9.121 h1 1 LIG 0.052449 - 45 H14 -1.905 4.436 9.636 h1 1 LIG 0.052449 - 46 H15 0.582 2.174 12.762 ha 1 LIG 0.165185 - 47 H16 -0.114 -0.019 13.628 ha 1 LIG 0.196540 - 48 H17 -3.026 0.826 11.565 h1 1 LIG 0.057443 - 49 H18 -1.697 -0.317 11.434 h1 1 LIG 0.057443 - 50 H19 -1.523 1.166 12.413 h1 1 LIG 0.057443 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 24 1 - 42 24 25 1 - 43 24 44 1 - 44 24 45 1 - 45 25 26 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265025/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265025/vacuum_sybyl.mol2 deleted file mode 100644 index 5838aa0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265025/vacuum_sybyl.mol2 +++ /dev/null @@ -1,113 +0,0 @@ -@MOLECULE -LIG -50 54 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.255 -3.107 13.567 C.aa 1 LIG 0.065235 - 2 O1 -3.874 -2.356 14.710 O.ab 1 LIG -0.353571 - 3 C2 -2.527 -2.107 14.813 C.ad 1 LIG 0.191351 - 4 C3 -1.752 -2.872 15.675 C.ae 1 LIG -0.222080 - 5 C4 -0.393 -2.615 15.812 C.af 1 LIG -0.223301 - 6 C5 0.220 -1.588 15.090 C.ah 1 LIG 0.272411 - 7 N1 1.604 -1.367 15.330 N.ai 1 LIG -0.566138 - 8 C6 2.525 -0.434 14.783 C.aj 1 LIG 0.446581 - 9 N2 2.152 0.404 13.769 N.ak 1 LIG -0.554732 - 10 C7 3.098 1.239 13.233 C.an 1 LIG 0.211846 - 11 C8 4.400 1.276 13.701 C.ao 1 LIG -0.118031 - 12 N3 4.737 0.493 14.760 N.ap 1 LIG 0.065638 - 13 C9 5.893 0.391 15.481 C.aq 1 LIG -0.163243 - 14 C10 5.603 -0.548 16.505 C.av 1 LIG 0.031391 - 15 N4 4.388 -1.060 16.354 N.aw 1 LIG -0.513554 - 16 C11 3.833 -0.388 15.331 C.ax 1 LIG 0.172405 - 17 C12 2.641 2.140 12.127 C.ay 1 LIG 0.108803 - 18 C13 3.558 2.640 11.167 C.az 1 LIG -0.194284 - 19 C14 3.112 3.465 10.122 C.bb 1 LIG -0.210842 - 20 C15 1.763 3.804 10.040 C.bc 1 LIG 0.129547 - 21 N5 1.298 4.612 9.007 N.bd 1 LIG -0.481926 - 22 C16 -0.006 4.851 8.718 C.bf 1 LIG 0.627010 - 23 O2 -0.412 5.631 7.855 O.bg 1 LIG -0.601719 - 24 C17 -0.927 3.967 9.625 C.bh 1 LIG 0.176076 - 25 O3 -0.439 3.702 10.958 O.bj 1 LIG -0.390441 - 26 C18 0.881 3.337 10.999 C.bk 1 LIG 0.205260 - 27 C19 1.296 2.513 12.028 C.bl 1 LIG -0.265522 - 28 C20 -0.555 -0.814 14.194 C.bm 1 LIG -0.300426 - 29 C21 -1.941 -1.077 14.065 C.bn 1 LIG 0.201860 - 30 O4 -2.743 -0.321 13.226 O.bo 1 LIG -0.348635 - 31 C22 -2.199 0.370 12.114 C.bp 1 LIG 0.060412 - 32 H1 -5.336 -3.251 13.581 H.bq 1 LIG 0.055233 - 33 H2 -3.786 -4.092 13.558 H.bs 1 LIG 0.055233 - 34 H3 -4.002 -2.590 12.640 H.bt 1 LIG 0.055233 - 35 H4 -2.209 -3.662 16.253 H.bu 1 LIG 0.155501 - 36 H5 0.195 -3.208 16.499 H.bv 1 LIG 0.144920 - 37 H6 2.000 -1.967 16.042 H.bw 1 LIG 0.364501 - 38 H7 5.160 1.940 13.316 H.bx 1 LIG 0.124459 - 39 H8 6.770 0.989 15.274 H.by 1 LIG 0.150875 - 40 H9 6.252 -0.847 17.311 H.bz 1 LIG 0.150302 - 41 H10 4.602 2.368 11.221 H.cb 1 LIG 0.169297 - 42 H11 3.812 3.828 9.379 H.ci 1 LIG 0.155234 - 43 H12 1.966 5.055 8.396 H.cj 1 LIG 0.322877 - 44 H13 -1.026 3.001 9.121 H.ck 1 LIG 0.052449 - 45 H14 -1.905 4.436 9.636 H.cm 1 LIG 0.052449 - 46 H15 0.582 2.174 12.762 H.cn 1 LIG 0.165185 - 47 H16 -0.114 -0.019 13.628 H.ct 1 LIG 0.196540 - 48 H17 -3.026 0.826 11.565 H.cw 1 LIG 0.057443 - 49 H18 -1.697 -0.317 11.434 H.da 1 LIG 0.057443 - 50 H19 -1.523 1.166 12.413 H.db 1 LIG 0.057443 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 3 4 2 - 7 3 29 1 - 8 4 5 1 - 9 4 35 1 - 10 5 6 2 - 11 5 36 1 - 12 6 7 1 - 13 6 28 1 - 14 7 8 1 - 15 7 37 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 38 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 39 1 - 27 14 15 1 - 28 14 40 1 - 29 15 16 2 - 30 17 18 2 - 31 17 27 1 - 32 18 19 1 - 33 18 41 1 - 34 19 20 2 - 35 19 42 1 - 36 20 21 1 - 37 20 26 1 - 38 21 22 1 - 39 21 43 1 - 40 22 23 2 - 41 22 24 1 - 42 24 25 1 - 43 24 44 1 - 44 24 45 1 - 45 25 26 1 - 46 26 27 2 - 47 27 46 1 - 48 28 29 2 - 49 28 47 1 - 50 29 30 1 - 51 30 31 1 - 52 31 48 1 - 53 31 49 1 - 54 31 50 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265026/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265026/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265026/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265026/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265026/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265026/L2.frcmod deleted file mode 100644 index 17e121a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/L2.frcmod +++ /dev/null @@ -1,407 +0,0 @@ -Force Field parameters of QELPVKBQGABXIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 357.500 1.370 -bc-bj 378.600 1.398 -bd-bf 284.800 1.432 -bf-bg 232.500 1.538 -bf-ci 375.900 1.097 -bf-cj 375.900 1.097 -bg-bh 261.800 1.464 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 347.100 1.386 -bh-cn 529.500 1.012 -bj-bk 378.600 1.398 -bk-ct 395.700 1.086 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bj 68.800 120.020 -ay-bk-ct 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bj 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bj-bh 86.200 120.950 -bc-bj-bk 68.800 120.020 -bd-bc-bj 87.300 119.200 -bd-bf-bg 85.300 107.970 -bd-bf-ci 62.400 109.780 -bd-bf-cj 62.400 109.780 -bf-bg-bh 83.500 110.460 -bf-bg-ck 46.900 109.560 -bf-bg-cm 46.900 109.560 -bg-bf-ci 46.900 109.560 -bg-bf-cj 46.900 109.560 -bg-bh-bj 65.200 119.980 -bg-bh-cn 46.400 115.990 -bh-bg-ck 61.200 109.790 -bh-bg-cm 61.200 109.790 -bh-bj-bk 86.200 120.950 -bj-bh-cn 48.800 116.070 -bj-bk-ct 48.700 119.880 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bf-cj 38.800 108.460 -ck-bg-cm 38.800 108.460 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ck 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cm 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bf-bg-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bf-bg-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bg-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bg-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -ay-bj-bk-ct 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.90689 0.10780 -bh 1.84027 0.15450 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 0.62100 0.01000 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265026/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265026/L2.mol2 deleted file mode 100644 index c67de66..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/L2.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -L2 -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 aa 1 L2 0.066092 - 2 O1 -3.873 -2.361 14.716 ab 1 L2 -0.355282 - 3 C2 -2.526 -2.111 14.817 ad 1 L2 0.190266 - 4 C3 -1.747 -2.870 15.681 ae 1 L2 -0.222372 - 5 C4 -0.391 -2.610 15.814 af 1 L2 -0.224409 - 6 C5 0.221 -1.586 15.087 ah 1 L2 0.272748 - 7 N1 1.603 -1.359 15.324 ai 1 L2 -0.568143 - 8 C6 2.535 -0.446 14.764 aj 1 L2 0.445516 - 9 N2 2.178 0.378 13.729 ak 1 L2 -0.554174 - 10 C7 3.119 1.236 13.221 an 1 L2 0.212759 - 11 C8 4.418 1.281 13.705 ao 1 L2 -0.120391 - 12 N3 4.746 0.487 14.762 ap 1 L2 0.062363 - 13 C9 5.898 0.379 15.486 aq 1 L2 -0.164952 - 14 C10 5.591 -0.528 16.527 av 1 L2 0.030117 - 15 N4 4.378 -1.044 16.372 aw 1 L2 -0.517723 - 16 C11 3.836 -0.393 15.326 ax 1 L2 0.171892 - 17 C12 2.661 2.150 12.124 ay 1 L2 0.101088 - 18 C13 3.571 2.635 11.163 az 1 L2 -0.201715 - 19 C14 3.135 3.461 10.120 bb 1 L2 -0.212332 - 20 C15 1.793 3.815 10.038 bc 1 L2 0.195371 - 21 O2 1.401 4.632 8.989 bd 1 L2 -0.394459 - 22 C16 0.009 4.590 8.676 bf 1 L2 0.216934 - 23 C17 -0.819 4.737 9.957 bg 1 L2 0.069693 - 24 N5 -0.476 3.706 10.929 bh 1 L2 -0.559940 - 25 C18 0.882 3.352 10.999 bj 1 L2 0.208758 - 26 C19 1.317 2.538 12.035 bk 1 L2 -0.279059 - 27 C20 -0.555 -0.819 14.190 bl 1 L2 -0.299765 - 28 C21 -1.943 -1.089 14.060 bm 1 L2 0.202138 - 29 O3 -2.751 -0.353 13.206 bn 1 L2 -0.348156 - 30 C22 -2.211 0.501 12.216 bo 1 L2 0.060483 - 31 H1 -5.336 -3.253 13.586 bp 1 L2 0.054098 - 32 H2 -3.788 -4.090 13.559 bq 1 L2 0.054098 - 33 H3 -4.012 -2.582 12.643 bs 1 L2 0.054098 - 34 H4 -2.197 -3.661 16.263 bt 1 L2 0.153749 - 35 H5 0.199 -3.205 16.499 bu 1 L2 0.143207 - 36 H6 1.992 -1.938 16.055 bv 1 L2 0.363163 - 37 H7 5.179 1.959 13.343 bw 1 L2 0.118298 - 38 H8 6.784 0.955 15.277 bx 1 L2 0.146203 - 39 H9 6.233 -0.802 17.350 by 1 L2 0.146315 - 40 H10 4.608 2.352 11.217 bz 1 L2 0.157523 - 41 H11 3.836 3.813 9.382 cb 1 L2 0.158457 - 42 H12 -0.249 3.656 8.176 ci 1 L2 0.026892 - 43 H13 -0.244 5.402 7.993 cj 1 L2 0.026892 - 44 H14 -1.888 4.624 9.749 ck 1 L2 0.042454 - 45 H15 -0.713 5.729 10.399 cm 1 L2 0.042454 - 46 H16 -1.128 3.499 11.658 cn 1 L2 0.319679 - 47 H17 0.610 2.209 12.781 ct 1 L2 0.135789 - 48 H18 -0.110 -0.030 13.623 cw 1 L2 0.197474 - 49 H19 -3.032 0.953 11.656 da 1 L2 0.058602 - 50 H20 -1.595 -0.048 11.504 db 1 L2 0.058602 - 51 H21 -1.638 1.307 12.666 dc 1 L2 0.058602 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 25 1 - 38 21 22 1 - 39 22 23 1 - 40 22 42 1 - 41 22 43 1 - 42 23 24 1 - 43 23 44 1 - 44 23 45 1 - 45 24 25 1 - 46 24 46 1 - 47 25 26 2 - 48 26 47 1 - 49 27 28 2 - 50 27 48 1 - 51 28 29 1 - 52 29 30 1 - 53 30 49 1 - 54 30 50 1 - 55 30 51 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265026/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265026/leaprc_header deleted file mode 100644 index 3665d6f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/leaprc_header +++ /dev/null @@ -1,54 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "O" "sp3" } - { "bf" "C" "sp3" } - { "bg" "C" "sp3" } - { "bh" "N" "sp3" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "O" "sp3" } - { "bo" "C" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265026/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265026/ligand.ac deleted file mode 100644 index 43536b1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/ligand.ac +++ /dev/null @@ -1,108 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N5 O3 -ATOM 1 C1 MOL 1 -4.257 -3.105 13.569 0.000000 c3 -ATOM 2 O1 MOL 1 -3.873 -2.361 14.716 0.000000 os -ATOM 3 C2 MOL 1 -2.526 -2.111 14.817 0.000000 ca -ATOM 4 C3 MOL 1 -1.747 -2.870 15.681 0.000000 ca -ATOM 5 C4 MOL 1 -0.391 -2.610 15.814 0.000000 ca -ATOM 6 C5 MOL 1 0.221 -1.586 15.087 0.000000 ca -ATOM 7 N1 MOL 1 1.603 -1.359 15.324 0.000000 nu -ATOM 8 C6 MOL 1 2.535 -0.446 14.764 0.000000 cc -ATOM 9 N2 MOL 1 2.178 0.378 13.729 0.000000 nd -ATOM 10 C7 MOL 1 3.119 1.236 13.221 0.000000 cd -ATOM 11 C8 MOL 1 4.418 1.281 13.705 0.000000 cc -ATOM 12 N3 MOL 1 4.746 0.487 14.762 0.000000 na -ATOM 13 C9 MOL 1 5.898 0.379 15.486 0.000000 cc -ATOM 14 C10 MOL 1 5.591 -0.528 16.527 0.000000 cd -ATOM 15 N4 MOL 1 4.378 -1.044 16.372 0.000000 nd -ATOM 16 C11 MOL 1 3.836 -0.393 15.326 0.000000 cc -ATOM 17 C12 MOL 1 2.661 2.150 12.124 0.000000 ca -ATOM 18 C13 MOL 1 3.571 2.635 11.163 0.000000 ca -ATOM 19 C14 MOL 1 3.135 3.461 10.120 0.000000 ca -ATOM 20 C15 MOL 1 1.793 3.815 10.038 0.000000 ca -ATOM 21 O2 MOL 1 1.401 4.632 8.989 0.000000 os -ATOM 22 C16 MOL 1 0.009 4.590 8.676 0.000000 c3 -ATOM 23 C17 MOL 1 -0.819 4.737 9.957 0.000000 c3 -ATOM 24 N5 MOL 1 -0.476 3.706 10.929 0.000000 nu -ATOM 25 C18 MOL 1 0.882 3.352 10.999 0.000000 ca -ATOM 26 C19 MOL 1 1.317 2.538 12.035 0.000000 ca -ATOM 27 C20 MOL 1 -0.555 -0.819 14.190 0.000000 ca -ATOM 28 C21 MOL 1 -1.943 -1.089 14.060 0.000000 ca -ATOM 29 O3 MOL 1 -2.751 -0.353 13.206 0.000000 os -ATOM 30 C22 MOL 1 -2.211 0.501 12.216 0.000000 c3 -ATOM 31 H1 MOL 1 -5.336 -3.253 13.586 0.000000 h1 -ATOM 32 H2 MOL 1 -3.788 -4.090 13.559 0.000000 h1 -ATOM 33 H3 MOL 1 -4.012 -2.582 12.643 0.000000 h1 -ATOM 34 H4 MOL 1 -2.197 -3.661 16.263 0.000000 ha -ATOM 35 H5 MOL 1 0.199 -3.205 16.499 0.000000 ha -ATOM 36 H6 MOL 1 1.992 -1.938 16.055 0.000000 hn -ATOM 37 H7 MOL 1 5.179 1.959 13.343 0.000000 h4 -ATOM 38 H8 MOL 1 6.784 0.955 15.277 0.000000 h4 -ATOM 39 H9 MOL 1 6.233 -0.802 17.350 0.000000 h4 -ATOM 40 H10 MOL 1 4.608 2.352 11.217 0.000000 ha -ATOM 41 H11 MOL 1 3.836 3.813 9.382 0.000000 ha -ATOM 42 H12 MOL 1 -0.249 3.656 8.176 0.000000 h1 -ATOM 43 H13 MOL 1 -0.244 5.402 7.993 0.000000 h1 -ATOM 44 H14 MOL 1 -1.888 4.624 9.749 0.000000 h1 -ATOM 45 H15 MOL 1 -0.713 5.729 10.399 0.000000 h1 -ATOM 46 H16 MOL 1 -1.128 3.499 11.658 0.000000 hn -ATOM 47 H17 MOL 1 0.610 2.209 12.781 0.000000 ha -ATOM 48 H18 MOL 1 -0.110 -0.030 13.623 0.000000 ha -ATOM 49 H19 MOL 1 -3.032 0.953 11.656 0.000000 h1 -ATOM 50 H20 MOL 1 -1.595 -0.048 11.504 0.000000 h1 -ATOM 51 H21 MOL 1 -1.638 1.307 12.666 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 28 8 C2 C21 -BOND 8 4 5 8 C3 C4 -BOND 9 4 34 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 35 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 27 8 C5 C20 -BOND 14 7 8 1 N1 C6 -BOND 15 7 36 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 37 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 38 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 39 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 26 8 C12 C19 -BOND 32 18 19 8 C13 C14 -BOND 33 18 40 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 41 1 C14 H11 -BOND 36 20 21 1 C15 O2 -BOND 37 20 25 8 C15 C18 -BOND 38 21 22 1 O2 C16 -BOND 39 22 23 1 C16 C17 -BOND 40 22 42 1 C16 H12 -BOND 41 22 43 1 C16 H13 -BOND 42 23 24 1 C17 N5 -BOND 43 23 44 1 C17 H14 -BOND 44 23 45 1 C17 H15 -BOND 45 24 25 1 N5 C18 -BOND 46 24 46 1 N5 H16 -BOND 47 25 26 7 C18 C19 -BOND 48 26 47 1 C19 H17 -BOND 49 27 28 7 C20 C21 -BOND 50 27 48 1 C20 H18 -BOND 51 28 29 1 C21 O3 -BOND 52 29 30 1 O3 C22 -BOND 53 30 49 1 C22 H19 -BOND 54 30 50 1 C22 H20 -BOND 55 30 51 1 C22 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265026/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265026/ligand.stxff deleted file mode 100644 index c2ff277..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/ligand.stxff +++ /dev/null @@ -1,141 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 nu harmonic 1.464 261.80 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 nu harmonic 110.460 83.500 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 nu ca harmonic 119.980 65.200 gaff nan nan -angleterm c3 nu hn harmonic 115.990 46.400 gaff nan nan -angleterm h1 c3 nu harmonic 109.790 61.200 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm os ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm nu ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nu ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nu hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu c3 amber 0.0000 0.5500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 nu amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 nu ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nu hn amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm c3 ca nu hn amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265026/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265026/vacuum.frcmod deleted file mode 100644 index 17e121a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/vacuum.frcmod +++ /dev/null @@ -1,407 +0,0 @@ -Force Field parameters of QELPVKBQGABXIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 357.500 1.370 -bc-bj 378.600 1.398 -bd-bf 284.800 1.432 -bf-bg 232.500 1.538 -bf-ci 375.900 1.097 -bf-cj 375.900 1.097 -bg-bh 261.800 1.464 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 347.100 1.386 -bh-cn 529.500 1.012 -bj-bk 378.600 1.398 -bk-ct 395.700 1.086 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bj 68.800 120.020 -ay-bk-ct 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bj 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bj-bh 86.200 120.950 -bc-bj-bk 68.800 120.020 -bd-bc-bj 87.300 119.200 -bd-bf-bg 85.300 107.970 -bd-bf-ci 62.400 109.780 -bd-bf-cj 62.400 109.780 -bf-bg-bh 83.500 110.460 -bf-bg-ck 46.900 109.560 -bf-bg-cm 46.900 109.560 -bg-bf-ci 46.900 109.560 -bg-bf-cj 46.900 109.560 -bg-bh-bj 65.200 119.980 -bg-bh-cn 46.400 115.990 -bh-bg-ck 61.200 109.790 -bh-bg-cm 61.200 109.790 -bh-bj-bk 86.200 120.950 -bj-bh-cn 48.800 116.070 -bj-bk-ct 48.700 119.880 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bf-cj 38.800 108.460 -ck-bg-cm 38.800 108.460 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ck 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cm 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bf-bg-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bf-bg-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bg-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bg-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -ay-bj-bk-ct 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.90689 0.10780 -bh 1.84027 0.15450 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 0.62100 0.01000 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265026/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265026/vacuum.mol2 deleted file mode 100644 index f3707de..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/vacuum.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -LIG -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 aa 1 LIG 0.066092 - 2 O1 -3.873 -2.361 14.716 ab 1 LIG -0.355282 - 3 C2 -2.526 -2.111 14.817 ad 1 LIG 0.190266 - 4 C3 -1.747 -2.870 15.681 ae 1 LIG -0.222372 - 5 C4 -0.391 -2.610 15.814 af 1 LIG -0.224409 - 6 C5 0.221 -1.586 15.087 ah 1 LIG 0.272748 - 7 N1 1.603 -1.359 15.324 ai 1 LIG -0.568143 - 8 C6 2.535 -0.446 14.764 aj 1 LIG 0.445516 - 9 N2 2.178 0.378 13.729 ak 1 LIG -0.554174 - 10 C7 3.119 1.236 13.221 an 1 LIG 0.212759 - 11 C8 4.418 1.281 13.705 ao 1 LIG -0.120391 - 12 N3 4.746 0.487 14.762 ap 1 LIG 0.062363 - 13 C9 5.898 0.379 15.486 aq 1 LIG -0.164952 - 14 C10 5.591 -0.528 16.527 av 1 LIG 0.030117 - 15 N4 4.378 -1.044 16.372 aw 1 LIG -0.517723 - 16 C11 3.836 -0.393 15.326 ax 1 LIG 0.171892 - 17 C12 2.661 2.150 12.124 ay 1 LIG 0.101088 - 18 C13 3.571 2.635 11.163 az 1 LIG -0.201715 - 19 C14 3.135 3.461 10.120 bb 1 LIG -0.212332 - 20 C15 1.793 3.815 10.038 bc 1 LIG 0.195371 - 21 O2 1.401 4.632 8.989 bd 1 LIG -0.394459 - 22 C16 0.009 4.590 8.676 bf 1 LIG 0.216934 - 23 C17 -0.819 4.737 9.957 bg 1 LIG 0.069693 - 24 N5 -0.476 3.706 10.929 bh 1 LIG -0.559940 - 25 C18 0.882 3.352 10.999 bj 1 LIG 0.208758 - 26 C19 1.317 2.538 12.035 bk 1 LIG -0.279059 - 27 C20 -0.555 -0.819 14.190 bl 1 LIG -0.299765 - 28 C21 -1.943 -1.089 14.060 bm 1 LIG 0.202138 - 29 O3 -2.751 -0.353 13.206 bn 1 LIG -0.348156 - 30 C22 -2.211 0.501 12.216 bo 1 LIG 0.060483 - 31 H1 -5.336 -3.253 13.586 bp 1 LIG 0.054098 - 32 H2 -3.788 -4.090 13.559 bq 1 LIG 0.054098 - 33 H3 -4.012 -2.582 12.643 bs 1 LIG 0.054098 - 34 H4 -2.197 -3.661 16.263 bt 1 LIG 0.153749 - 35 H5 0.199 -3.205 16.499 bu 1 LIG 0.143207 - 36 H6 1.992 -1.938 16.055 bv 1 LIG 0.363163 - 37 H7 5.179 1.959 13.343 bw 1 LIG 0.118298 - 38 H8 6.784 0.955 15.277 bx 1 LIG 0.146203 - 39 H9 6.233 -0.802 17.350 by 1 LIG 0.146315 - 40 H10 4.608 2.352 11.217 bz 1 LIG 0.157523 - 41 H11 3.836 3.813 9.382 cb 1 LIG 0.158457 - 42 H12 -0.249 3.656 8.176 ci 1 LIG 0.026892 - 43 H13 -0.244 5.402 7.993 cj 1 LIG 0.026892 - 44 H14 -1.888 4.624 9.749 ck 1 LIG 0.042454 - 45 H15 -0.713 5.729 10.399 cm 1 LIG 0.042454 - 46 H16 -1.128 3.499 11.658 cn 1 LIG 0.319679 - 47 H17 0.610 2.209 12.781 ct 1 LIG 0.135789 - 48 H18 -0.110 -0.030 13.623 cw 1 LIG 0.197474 - 49 H19 -3.032 0.953 11.656 da 1 LIG 0.058602 - 50 H20 -1.595 -0.048 11.504 db 1 LIG 0.058602 - 51 H21 -1.638 1.307 12.666 dc 1 LIG 0.058602 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 25 1 - 38 21 22 1 - 39 22 23 1 - 40 22 42 1 - 41 22 43 1 - 42 23 24 1 - 43 23 44 1 - 44 23 45 1 - 45 24 25 1 - 46 24 46 1 - 47 25 26 2 - 48 26 47 1 - 49 27 28 2 - 50 27 48 1 - 51 28 29 1 - 52 29 30 1 - 53 30 49 1 - 54 30 50 1 - 55 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265026/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265026/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265026/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265026/vacuum_gaff.frcmod deleted file mode 100644 index 17e121a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/vacuum_gaff.frcmod +++ /dev/null @@ -1,407 +0,0 @@ -Force Field parameters of QELPVKBQGABXIA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 15.999 -bf 12.011 -bg 12.011 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 12.011 -bn 15.999 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bm 378.600 1.398 -ae-af 378.600 1.398 -ae-bt 395.700 1.086 -af-ah 378.600 1.398 -af-bu 395.700 1.086 -ah-ai 347.100 1.386 -ah-bl 378.600 1.398 -ai-aj 363.500 1.373 -ai-bv 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bw 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bx 403.900 1.082 -av-aw 369.100 1.369 -av-by 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bk 378.600 1.398 -az-bb 378.600 1.398 -az-bz 395.700 1.086 -bb-bc 378.600 1.398 -bb-cb 395.700 1.086 -bc-bd 357.500 1.370 -bc-bj 378.600 1.398 -bd-bf 284.800 1.432 -bf-bg 232.500 1.538 -bf-ci 375.900 1.097 -bf-cj 375.900 1.097 -bg-bh 261.800 1.464 -bg-ck 375.900 1.097 -bg-cm 375.900 1.097 -bh-bj 347.100 1.386 -bh-cn 529.500 1.012 -bj-bk 378.600 1.398 -bk-ct 395.700 1.086 -bl-bm 378.600 1.398 -bl-cw 395.700 1.086 -bm-bn 357.500 1.370 -bn-bo 284.800 1.432 -bo-da 375.900 1.097 -bo-db 375.900 1.097 -bo-dc 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bp 62.400 109.780 -ab-aa-bq 62.400 109.780 -ab-aa-bs 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bm 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bt 48.700 119.880 -ad-bm-bl 68.800 120.020 -ad-bm-bn 87.300 119.200 -ae-ad-bm 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bu 48.700 119.880 -af-ae-bt 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bl 68.800 120.020 -ah-af-bu 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bv 48.800 116.070 -ah-bl-bm 68.800 120.020 -ah-bl-cw 48.700 119.880 -ai-ah-bl 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bv 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bw 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bk 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bw 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bx 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-by 47.800 128.480 -av-aq-bx 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-by 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bz 48.700 119.880 -ay-bk-bj 68.800 120.020 -ay-bk-ct 48.700 119.880 -az-ay-bk 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-cb 48.700 119.880 -bb-az-bz 48.700 119.880 -bb-bc-bd 87.300 119.200 -bb-bc-bj 68.800 120.020 -bc-bb-cb 48.700 119.880 -bc-bd-bf 66.100 117.960 -bc-bj-bh 86.200 120.950 -bc-bj-bk 68.800 120.020 -bd-bc-bj 87.300 119.200 -bd-bf-bg 85.300 107.970 -bd-bf-ci 62.400 109.780 -bd-bf-cj 62.400 109.780 -bf-bg-bh 83.500 110.460 -bf-bg-ck 46.900 109.560 -bf-bg-cm 46.900 109.560 -bg-bf-ci 46.900 109.560 -bg-bf-cj 46.900 109.560 -bg-bh-bj 65.200 119.980 -bg-bh-cn 46.400 115.990 -bh-bg-ck 61.200 109.790 -bh-bg-cm 61.200 109.790 -bh-bj-bk 86.200 120.950 -bj-bh-cn 48.800 116.070 -bj-bk-ct 48.700 119.880 -bl-bm-bn 87.300 119.200 -bm-bl-cw 48.700 119.880 -bm-bn-bo 66.100 117.960 -bn-bo-da 62.400 109.780 -bn-bo-db 62.400 109.780 -bn-bo-dc 62.400 109.780 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -ci-bf-cj 38.800 108.460 -ck-bg-cm 38.800 108.460 -da-bo-db 38.800 108.460 -da-bo-dc 38.800 108.460 -db-bo-dc 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bm 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bl-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bx 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bx 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bk-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-ci 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cj 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-bg 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bh-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bj-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ck 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cm 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bj 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.550000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bc-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ck 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cm 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ay-az-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ah-ai-bv 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ad-ae-bt 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-da 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-db 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-aq-av-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-az-bb-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-bf-bg-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bf-bg-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-bf-bg-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ck-bg-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bg-bh-cn 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bm 1.100000 180.000 2.0 -ad-af-ae-bt 1.100000 180.000 2.0 -ae-ah-af-bu 1.100000 180.000 2.0 -af-ai-ah-bl 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bw 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bx 1.100000 180.000 2.0 -aq-aw-av-by 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bk 1.100000 180.000 2.0 -ay-bb-az-bz 1.100000 180.000 2.0 -az-bc-bb-cb 1.100000 180.000 2.0 -bb-bd-bc-bj 1.100000 180.000 2.0 -bc-bh-bj-bk 1.100000 180.000 2.0 -ay-bj-bk-ct 1.100000 180.000 2.0 -ah-bm-bl-cw 1.100000 180.000 2.0 -ad-bl-bm-bn 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.77130 0.07260 -bf 1.90689 0.10780 -bg 1.90689 0.10780 -bh 1.84027 0.15450 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.77130 0.07260 -bo 1.90689 0.10780 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.47351 0.01610 -bu 1.47351 0.01610 -bv 0.62100 0.01000 -bw 1.42350 0.01610 -bx 1.42350 0.01610 -by 1.42350 0.01610 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.35930 0.02080 -cm 1.35930 0.02080 -cn 0.62100 0.01000 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265026/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265026/vacuum_stxat.mol2 deleted file mode 100644 index 7842a63..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/vacuum_stxat.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -LIG -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 c3 1 LIG 0.066092 - 2 O1 -3.873 -2.361 14.716 os 1 LIG -0.355282 - 3 C2 -2.526 -2.111 14.817 ca 1 LIG 0.190266 - 4 C3 -1.747 -2.870 15.681 ca 1 LIG -0.222372 - 5 C4 -0.391 -2.610 15.814 ca 1 LIG -0.224409 - 6 C5 0.221 -1.586 15.087 ca 1 LIG 0.272748 - 7 N1 1.603 -1.359 15.324 nu 1 LIG -0.568143 - 8 C6 2.535 -0.446 14.764 cc 1 LIG 0.445516 - 9 N2 2.178 0.378 13.729 nd 1 LIG -0.554174 - 10 C7 3.119 1.236 13.221 cd 1 LIG 0.212759 - 11 C8 4.418 1.281 13.705 cc 1 LIG -0.120391 - 12 N3 4.746 0.487 14.762 na 1 LIG 0.062363 - 13 C9 5.898 0.379 15.486 cc 1 LIG -0.164952 - 14 C10 5.591 -0.528 16.527 cd 1 LIG 0.030117 - 15 N4 4.378 -1.044 16.372 nd 1 LIG -0.517723 - 16 C11 3.836 -0.393 15.326 cc 1 LIG 0.171892 - 17 C12 2.661 2.150 12.124 ca 1 LIG 0.101088 - 18 C13 3.571 2.635 11.163 ca 1 LIG -0.201715 - 19 C14 3.135 3.461 10.120 ca 1 LIG -0.212332 - 20 C15 1.793 3.815 10.038 ca 1 LIG 0.195371 - 21 O2 1.401 4.632 8.989 os 1 LIG -0.394459 - 22 C16 0.009 4.590 8.676 c3 1 LIG 0.216934 - 23 C17 -0.819 4.737 9.957 c3 1 LIG 0.069693 - 24 N5 -0.476 3.706 10.929 nu 1 LIG -0.559940 - 25 C18 0.882 3.352 10.999 ca 1 LIG 0.208758 - 26 C19 1.317 2.538 12.035 ca 1 LIG -0.279059 - 27 C20 -0.555 -0.819 14.190 ca 1 LIG -0.299765 - 28 C21 -1.943 -1.089 14.060 ca 1 LIG 0.202138 - 29 O3 -2.751 -0.353 13.206 os 1 LIG -0.348156 - 30 C22 -2.211 0.501 12.216 c3 1 LIG 0.060483 - 31 H1 -5.336 -3.253 13.586 h1 1 LIG 0.054098 - 32 H2 -3.788 -4.090 13.559 h1 1 LIG 0.054098 - 33 H3 -4.012 -2.582 12.643 h1 1 LIG 0.054098 - 34 H4 -2.197 -3.661 16.263 ha 1 LIG 0.153749 - 35 H5 0.199 -3.205 16.499 ha 1 LIG 0.143207 - 36 H6 1.992 -1.938 16.055 hn 1 LIG 0.363163 - 37 H7 5.179 1.959 13.343 h4 1 LIG 0.118298 - 38 H8 6.784 0.955 15.277 h4 1 LIG 0.146203 - 39 H9 6.233 -0.802 17.350 h4 1 LIG 0.146315 - 40 H10 4.608 2.352 11.217 ha 1 LIG 0.157523 - 41 H11 3.836 3.813 9.382 ha 1 LIG 0.158457 - 42 H12 -0.249 3.656 8.176 h1 1 LIG 0.026892 - 43 H13 -0.244 5.402 7.993 h1 1 LIG 0.026892 - 44 H14 -1.888 4.624 9.749 h1 1 LIG 0.042454 - 45 H15 -0.713 5.729 10.399 h1 1 LIG 0.042454 - 46 H16 -1.128 3.499 11.658 hn 1 LIG 0.319679 - 47 H17 0.610 2.209 12.781 ha 1 LIG 0.135789 - 48 H18 -0.110 -0.030 13.623 ha 1 LIG 0.197474 - 49 H19 -3.032 0.953 11.656 h1 1 LIG 0.058602 - 50 H20 -1.595 -0.048 11.504 h1 1 LIG 0.058602 - 51 H21 -1.638 1.307 12.666 h1 1 LIG 0.058602 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 25 1 - 38 21 22 1 - 39 22 23 1 - 40 22 42 1 - 41 22 43 1 - 42 23 24 1 - 43 23 44 1 - 44 23 45 1 - 45 24 25 1 - 46 24 46 1 - 47 25 26 2 - 48 26 47 1 - 49 27 28 2 - 50 27 48 1 - 51 28 29 1 - 52 29 30 1 - 53 30 49 1 - 54 30 50 1 - 55 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265026/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265026/vacuum_sybyl.mol2 deleted file mode 100644 index fe3409b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265026/vacuum_sybyl.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -LIG -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.257 -3.105 13.569 C.aa 1 LIG 0.066092 - 2 O1 -3.873 -2.361 14.716 O.ab 1 LIG -0.355282 - 3 C2 -2.526 -2.111 14.817 C.ad 1 LIG 0.190266 - 4 C3 -1.747 -2.870 15.681 C.ae 1 LIG -0.222372 - 5 C4 -0.391 -2.610 15.814 C.af 1 LIG -0.224409 - 6 C5 0.221 -1.586 15.087 C.ah 1 LIG 0.272748 - 7 N1 1.603 -1.359 15.324 N.ai 1 LIG -0.568143 - 8 C6 2.535 -0.446 14.764 C.aj 1 LIG 0.445516 - 9 N2 2.178 0.378 13.729 N.ak 1 LIG -0.554174 - 10 C7 3.119 1.236 13.221 C.an 1 LIG 0.212759 - 11 C8 4.418 1.281 13.705 C.ao 1 LIG -0.120391 - 12 N3 4.746 0.487 14.762 N.ap 1 LIG 0.062363 - 13 C9 5.898 0.379 15.486 C.aq 1 LIG -0.164952 - 14 C10 5.591 -0.528 16.527 C.av 1 LIG 0.030117 - 15 N4 4.378 -1.044 16.372 N.aw 1 LIG -0.517723 - 16 C11 3.836 -0.393 15.326 C.ax 1 LIG 0.171892 - 17 C12 2.661 2.150 12.124 C.ay 1 LIG 0.101088 - 18 C13 3.571 2.635 11.163 C.az 1 LIG -0.201715 - 19 C14 3.135 3.461 10.120 C.bb 1 LIG -0.212332 - 20 C15 1.793 3.815 10.038 C.bc 1 LIG 0.195371 - 21 O2 1.401 4.632 8.989 O.bd 1 LIG -0.394459 - 22 C16 0.009 4.590 8.676 C.bf 1 LIG 0.216934 - 23 C17 -0.819 4.737 9.957 C.bg 1 LIG 0.069693 - 24 N5 -0.476 3.706 10.929 N.bh 1 LIG -0.559940 - 25 C18 0.882 3.352 10.999 C.bj 1 LIG 0.208758 - 26 C19 1.317 2.538 12.035 C.bk 1 LIG -0.279059 - 27 C20 -0.555 -0.819 14.190 C.bl 1 LIG -0.299765 - 28 C21 -1.943 -1.089 14.060 C.bm 1 LIG 0.202138 - 29 O3 -2.751 -0.353 13.206 O.bn 1 LIG -0.348156 - 30 C22 -2.211 0.501 12.216 C.bo 1 LIG 0.060483 - 31 H1 -5.336 -3.253 13.586 H.bp 1 LIG 0.054098 - 32 H2 -3.788 -4.090 13.559 H.bq 1 LIG 0.054098 - 33 H3 -4.012 -2.582 12.643 H.bs 1 LIG 0.054098 - 34 H4 -2.197 -3.661 16.263 H.bt 1 LIG 0.153749 - 35 H5 0.199 -3.205 16.499 H.bu 1 LIG 0.143207 - 36 H6 1.992 -1.938 16.055 H.bv 1 LIG 0.363163 - 37 H7 5.179 1.959 13.343 H.bw 1 LIG 0.118298 - 38 H8 6.784 0.955 15.277 H.bx 1 LIG 0.146203 - 39 H9 6.233 -0.802 17.350 H.by 1 LIG 0.146315 - 40 H10 4.608 2.352 11.217 H.bz 1 LIG 0.157523 - 41 H11 3.836 3.813 9.382 H.cb 1 LIG 0.158457 - 42 H12 -0.249 3.656 8.176 H.ci 1 LIG 0.026892 - 43 H13 -0.244 5.402 7.993 H.cj 1 LIG 0.026892 - 44 H14 -1.888 4.624 9.749 H.ck 1 LIG 0.042454 - 45 H15 -0.713 5.729 10.399 H.cm 1 LIG 0.042454 - 46 H16 -1.128 3.499 11.658 H.cn 1 LIG 0.319679 - 47 H17 0.610 2.209 12.781 H.ct 1 LIG 0.135789 - 48 H18 -0.110 -0.030 13.623 H.cw 1 LIG 0.197474 - 49 H19 -3.032 0.953 11.656 H.da 1 LIG 0.058602 - 50 H20 -1.595 -0.048 11.504 H.db 1 LIG 0.058602 - 51 H21 -1.638 1.307 12.666 H.dc 1 LIG 0.058602 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 3 4 2 - 7 3 28 1 - 8 4 5 1 - 9 4 34 1 - 10 5 6 2 - 11 5 35 1 - 12 6 7 1 - 13 6 27 1 - 14 7 8 1 - 15 7 36 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 37 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 38 1 - 27 14 15 1 - 28 14 39 1 - 29 15 16 2 - 30 17 18 2 - 31 17 26 1 - 32 18 19 1 - 33 18 40 1 - 34 19 20 2 - 35 19 41 1 - 36 20 21 1 - 37 20 25 1 - 38 21 22 1 - 39 22 23 1 - 40 22 42 1 - 41 22 43 1 - 42 23 24 1 - 43 23 44 1 - 44 23 45 1 - 45 24 25 1 - 46 24 46 1 - 47 25 26 2 - 48 26 47 1 - 49 27 28 2 - 50 27 48 1 - 51 28 29 1 - 52 29 30 1 - 53 30 49 1 - 54 30 50 1 - 55 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265027/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265027/L1.frcmod deleted file mode 100644 index 1ed37d0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/L1.frcmod +++ /dev/null @@ -1,328 +0,0 @@ -Force Field parameters of SVUZADCTXZQBPH-UHFFFAOYSA-N from ffengine -MASS -aa 14.007 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 - -BOND -aa-ab 347.100 1.386 -aa-aj 363.500 1.373 -aa-bk 529.500 1.012 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 378.600 1.398 -ad-bl 395.700 1.086 -ae-af 378.600 1.398 -ae-bm 395.700 1.086 -af-ah 378.600 1.398 -af-bn 395.700 1.086 -ah-ai 378.600 1.398 -ah-bo 395.700 1.086 -ai-bp 395.700 1.086 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bq 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bs 403.900 1.082 -av-aw 369.100 1.369 -av-bt 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-bu 395.700 1.086 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-bw 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-bx 535.100 1.010 -bh-bj 378.600 1.398 -bj-by 395.700 1.086 - -ANGLE -aa-ab-ad 86.200 120.950 -aa-ab-ai 86.200 120.950 -aa-aj-ak 111.700 120.650 -aa-aj-ax 86.000 119.720 -ab-aa-aj 64.900 129.800 -ab-aa-bk 48.800 116.070 -ab-ad-ae 68.800 120.020 -ab-ad-bl 48.700 119.880 -ab-ai-ah 68.800 120.020 -ab-ai-bp 48.700 119.880 -ad-ab-ai 68.800 120.020 -ad-ae-af 68.800 120.020 -ad-ae-bm 48.700 119.880 -ae-ad-bl 48.700 119.880 -ae-af-ah 68.800 120.020 -ae-af-bn 48.700 119.880 -af-ae-bm 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-bo 48.700 119.880 -ah-af-bn 48.700 119.880 -ah-ai-bp 48.700 119.880 -ai-ah-bo 48.700 119.880 -aj-aa-bk 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bq 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bq 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bs 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bt 47.800 128.480 -av-aq-bs 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bt 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bu 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-by 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -bb-az-bu 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bv 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-bw 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-bw 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-bx 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-bx 47.000 125.540 -bh-bj-by 48.700 119.880 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bs 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bs 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bs 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bt 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ae-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-af-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ah-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-av-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bm 1.100000 180.000 2.0 -ae-ah-af-bn 1.100000 180.000 2.0 -af-ai-ah-bo 1.100000 180.000 2.0 -ab-ah-ai-bp 1.100000 180.000 2.0 -aa-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bs 1.100000 180.000 2.0 -aq-aw-av-bt 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bw 1.100000 180.000 2.0 -bf-bh-bg-bx 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-by 1.100000 180.000 2.0 - -NONB -aa 1.84027 0.15450 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 0.62100 0.01000 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.42350 0.01610 -bs 1.42350 0.01610 -bt 1.42350 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 0.62100 0.01000 -by 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265027/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265027/L1.mol2 deleted file mode 100644 index 1a3b730..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/L1.mol2 +++ /dev/null @@ -1,91 +0,0 @@ -@MOLECULE -L1 -39 43 -SMALL -USER_CHARGES -@ATOM - 1 N1 1.612 -1.392 15.306 aa 1 L1 -0.570041 - 2 C1 0.225 -1.598 15.081 ab 1 L1 0.281941 - 3 C2 -0.544 -0.815 14.198 ad 1 L1 -0.211242 - 4 C3 -1.914 -1.074 14.057 ae 1 L1 -0.135997 - 5 C4 -2.512 -2.100 14.791 af 1 L1 -0.146426 - 6 C5 -1.754 -2.870 15.661 ah 1 L1 -0.135997 - 7 C6 -0.396 -2.622 15.803 ai 1 L1 -0.211242 - 8 C7 2.531 -0.449 14.765 aj 1 L1 0.446915 - 9 N2 2.158 0.396 13.755 ak 1 L1 -0.554196 - 10 C8 3.095 1.242 13.225 an 1 L1 0.212143 - 11 C9 4.405 1.281 13.695 ao 1 L1 -0.116825 - 12 N3 4.739 0.491 14.753 ap 1 L1 0.063227 - 13 C10 5.896 0.386 15.481 aq 1 L1 -0.163567 - 14 C11 5.597 -0.541 16.512 av 1 L1 0.031435 - 15 N4 4.387 -1.059 16.354 aw 1 L1 -0.516220 - 16 C12 3.835 -0.396 15.322 ax 1 L1 0.172739 - 17 C13 2.624 2.156 12.122 ay 1 L1 0.110643 - 18 C14 3.541 2.645 11.167 az 1 L1 -0.200972 - 19 C15 3.153 3.466 10.109 bb 1 L1 -0.190733 - 20 C16 1.807 3.820 10.014 bc 1 L1 0.062094 - 21 C17 0.997 4.604 9.119 bd 1 L1 -0.012731 - 22 N5 -0.243 4.608 9.520 bf 1 L1 -0.401385 - 23 N6 -0.332 3.882 10.631 bg 1 L1 -0.019630 - 24 C18 0.883 3.348 10.994 bh 1 L1 0.071205 - 25 C19 1.262 2.517 12.055 bj 1 L1 -0.252625 - 26 H1 2.018 -2.016 15.992 bk 1 L1 0.362696 - 27 H2 -0.104 -0.017 13.634 bl 1 L1 0.156820 - 28 H3 -2.512 -0.479 13.385 bm 1 L1 0.139620 - 29 H4 -3.570 -2.297 14.686 bn 1 L1 0.136211 - 30 H5 -2.220 -3.661 16.234 bo 1 L1 0.139620 - 31 H6 0.188 -3.220 16.489 bp 1 L1 0.156820 - 32 H7 5.166 1.950 13.321 bq 1 L1 0.122826 - 33 H8 6.776 0.979 15.276 bs 1 L1 0.149096 - 34 H9 6.240 -0.827 17.331 bt 1 L1 0.148659 - 35 H10 4.578 2.357 11.239 bu 1 L1 0.137701 - 36 H11 3.875 3.810 9.380 bv 1 L1 0.143551 - 37 H12 1.304 5.136 8.233 bw 1 L1 0.149993 - 38 H13 -1.219 3.773 11.100 bx 1 L1 0.285416 - 39 H14 0.553 2.169 12.794 by 1 L1 0.158459 -@BOND - 1 1 2 1 - 2 1 8 1 - 3 1 26 1 - 4 2 3 2 - 5 2 7 1 - 6 3 4 1 - 7 3 27 1 - 8 4 5 2 - 9 4 28 1 - 10 5 6 1 - 11 5 29 1 - 12 6 7 2 - 13 6 30 1 - 14 7 31 1 - 15 8 9 2 - 16 8 16 1 - 17 9 10 1 - 18 10 11 2 - 19 10 17 1 - 20 11 12 1 - 21 11 32 1 - 22 12 13 1 - 23 12 16 1 - 24 13 14 2 - 25 13 33 1 - 26 14 15 1 - 27 14 34 1 - 28 15 16 2 - 29 17 18 2 - 30 17 25 1 - 31 18 19 1 - 32 18 35 1 - 33 19 20 2 - 34 19 36 1 - 35 20 21 1 - 36 20 24 1 - 37 21 22 2 - 38 21 37 1 - 39 22 23 1 - 40 23 24 1 - 41 23 38 1 - 42 24 25 2 - 43 25 39 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265027/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265027/L2.frcmod deleted file mode 100644 index 1ed37d0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/L2.frcmod +++ /dev/null @@ -1,328 +0,0 @@ -Force Field parameters of SVUZADCTXZQBPH-UHFFFAOYSA-N from ffengine -MASS -aa 14.007 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 - -BOND -aa-ab 347.100 1.386 -aa-aj 363.500 1.373 -aa-bk 529.500 1.012 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 378.600 1.398 -ad-bl 395.700 1.086 -ae-af 378.600 1.398 -ae-bm 395.700 1.086 -af-ah 378.600 1.398 -af-bn 395.700 1.086 -ah-ai 378.600 1.398 -ah-bo 395.700 1.086 -ai-bp 395.700 1.086 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bq 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bs 403.900 1.082 -av-aw 369.100 1.369 -av-bt 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-bu 395.700 1.086 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-bw 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-bx 535.100 1.010 -bh-bj 378.600 1.398 -bj-by 395.700 1.086 - -ANGLE -aa-ab-ad 86.200 120.950 -aa-ab-ai 86.200 120.950 -aa-aj-ak 111.700 120.650 -aa-aj-ax 86.000 119.720 -ab-aa-aj 64.900 129.800 -ab-aa-bk 48.800 116.070 -ab-ad-ae 68.800 120.020 -ab-ad-bl 48.700 119.880 -ab-ai-ah 68.800 120.020 -ab-ai-bp 48.700 119.880 -ad-ab-ai 68.800 120.020 -ad-ae-af 68.800 120.020 -ad-ae-bm 48.700 119.880 -ae-ad-bl 48.700 119.880 -ae-af-ah 68.800 120.020 -ae-af-bn 48.700 119.880 -af-ae-bm 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-bo 48.700 119.880 -ah-af-bn 48.700 119.880 -ah-ai-bp 48.700 119.880 -ai-ah-bo 48.700 119.880 -aj-aa-bk 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bq 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bq 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bs 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bt 47.800 128.480 -av-aq-bs 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bt 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bu 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-by 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -bb-az-bu 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bv 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-bw 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-bw 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-bx 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-bx 47.000 125.540 -bh-bj-by 48.700 119.880 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bs 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bs 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bs 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bt 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ae-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-af-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ah-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-av-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bm 1.100000 180.000 2.0 -ae-ah-af-bn 1.100000 180.000 2.0 -af-ai-ah-bo 1.100000 180.000 2.0 -ab-ah-ai-bp 1.100000 180.000 2.0 -aa-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bs 1.100000 180.000 2.0 -aq-aw-av-bt 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bw 1.100000 180.000 2.0 -bf-bh-bg-bx 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-by 1.100000 180.000 2.0 - -NONB -aa 1.84027 0.15450 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 0.62100 0.01000 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.42350 0.01610 -bs 1.42350 0.01610 -bt 1.42350 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 0.62100 0.01000 -by 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265027/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265027/L2.mol2 deleted file mode 100644 index dc48ad4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/L2.mol2 +++ /dev/null @@ -1,91 +0,0 @@ -@MOLECULE -L2 -39 43 -SMALL -USER_CHARGES -@ATOM - 1 N1 1.612 -1.392 15.306 aa 1 L2 -0.570041 - 2 C1 0.225 -1.598 15.081 ab 1 L2 0.281941 - 3 C2 -0.544 -0.815 14.198 ad 1 L2 -0.211242 - 4 C3 -1.914 -1.074 14.057 ae 1 L2 -0.135997 - 5 C4 -2.512 -2.100 14.791 af 1 L2 -0.146426 - 6 C5 -1.754 -2.870 15.661 ah 1 L2 -0.135997 - 7 C6 -0.396 -2.622 15.803 ai 1 L2 -0.211242 - 8 C7 2.531 -0.449 14.765 aj 1 L2 0.446915 - 9 N2 2.158 0.396 13.755 ak 1 L2 -0.554196 - 10 C8 3.095 1.242 13.225 an 1 L2 0.212143 - 11 C9 4.405 1.281 13.695 ao 1 L2 -0.116825 - 12 N3 4.739 0.491 14.753 ap 1 L2 0.063227 - 13 C10 5.896 0.386 15.481 aq 1 L2 -0.163567 - 14 C11 5.597 -0.541 16.512 av 1 L2 0.031435 - 15 N4 4.387 -1.059 16.354 aw 1 L2 -0.516220 - 16 C12 3.835 -0.396 15.322 ax 1 L2 0.172739 - 17 C13 2.624 2.156 12.122 ay 1 L2 0.110643 - 18 C14 3.541 2.645 11.167 az 1 L2 -0.200972 - 19 C15 3.153 3.466 10.109 bb 1 L2 -0.190733 - 20 C16 1.807 3.820 10.014 bc 1 L2 0.062094 - 21 C17 0.997 4.604 9.119 bd 1 L2 -0.012731 - 22 N5 -0.243 4.608 9.520 bf 1 L2 -0.401385 - 23 N6 -0.332 3.882 10.631 bg 1 L2 -0.019630 - 24 C18 0.883 3.348 10.994 bh 1 L2 0.071205 - 25 C19 1.262 2.517 12.055 bj 1 L2 -0.252625 - 26 H1 2.018 -2.016 15.992 bk 1 L2 0.362696 - 27 H2 -0.104 -0.017 13.634 bl 1 L2 0.156820 - 28 H3 -2.512 -0.479 13.385 bm 1 L2 0.139620 - 29 H4 -3.570 -2.297 14.686 bn 1 L2 0.136211 - 30 H5 -2.220 -3.661 16.234 bo 1 L2 0.139620 - 31 H6 0.188 -3.220 16.489 bp 1 L2 0.156820 - 32 H7 5.166 1.950 13.321 bq 1 L2 0.122826 - 33 H8 6.776 0.979 15.276 bs 1 L2 0.149096 - 34 H9 6.240 -0.827 17.331 bt 1 L2 0.148659 - 35 H10 4.578 2.357 11.239 bu 1 L2 0.137701 - 36 H11 3.875 3.810 9.380 bv 1 L2 0.143551 - 37 H12 1.304 5.136 8.233 bw 1 L2 0.149993 - 38 H13 -1.219 3.773 11.100 bx 1 L2 0.285416 - 39 H14 0.553 2.169 12.794 by 1 L2 0.158459 -@BOND - 1 1 2 1 - 2 1 8 1 - 3 1 26 1 - 4 2 3 2 - 5 2 7 1 - 6 3 4 1 - 7 3 27 1 - 8 4 5 2 - 9 4 28 1 - 10 5 6 1 - 11 5 29 1 - 12 6 7 2 - 13 6 30 1 - 14 7 31 1 - 15 8 9 2 - 16 8 16 1 - 17 9 10 1 - 18 10 11 2 - 19 10 17 1 - 20 11 12 1 - 21 11 32 1 - 22 12 13 1 - 23 12 16 1 - 24 13 14 2 - 25 13 33 1 - 26 14 15 1 - 27 14 34 1 - 28 15 16 2 - 29 17 18 2 - 30 17 25 1 - 31 18 19 1 - 32 18 35 1 - 33 19 20 2 - 34 19 36 1 - 35 20 21 1 - 36 20 24 1 - 37 21 22 2 - 38 21 37 1 - 39 22 23 1 - 40 23 24 1 - 41 23 38 1 - 42 24 25 2 - 43 25 39 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265027/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265027/leaprc_header deleted file mode 100644 index e9be327..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/leaprc_header +++ /dev/null @@ -1,42 +0,0 @@ -addAtomTypes { - { "aa" "N" "sp3" } - { "ab" "C" "sp2" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "H" "sp3" } - { "bl" "H" "sp3" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265027/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265027/ligand.ac deleted file mode 100644 index 97db943..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/ligand.ac +++ /dev/null @@ -1,84 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H14 C19 N6 -ATOM 1 N1 MOL 1 1.612 -1.392 15.306 0.000000 nu -ATOM 2 C1 MOL 1 0.225 -1.598 15.081 0.000000 ca -ATOM 3 C2 MOL 1 -0.544 -0.815 14.198 0.000000 ca -ATOM 4 C3 MOL 1 -1.914 -1.074 14.057 0.000000 ca -ATOM 5 C4 MOL 1 -2.512 -2.100 14.791 0.000000 ca -ATOM 6 C5 MOL 1 -1.754 -2.870 15.661 0.000000 ca -ATOM 7 C6 MOL 1 -0.396 -2.622 15.803 0.000000 ca -ATOM 8 C7 MOL 1 2.531 -0.449 14.765 0.000000 cc -ATOM 9 N2 MOL 1 2.158 0.396 13.755 0.000000 nd -ATOM 10 C8 MOL 1 3.095 1.242 13.225 0.000000 cd -ATOM 11 C9 MOL 1 4.405 1.281 13.695 0.000000 cc -ATOM 12 N3 MOL 1 4.739 0.491 14.753 0.000000 na -ATOM 13 C10 MOL 1 5.896 0.386 15.481 0.000000 cc -ATOM 14 C11 MOL 1 5.597 -0.541 16.512 0.000000 cd -ATOM 15 N4 MOL 1 4.387 -1.059 16.354 0.000000 nd -ATOM 16 C12 MOL 1 3.835 -0.396 15.322 0.000000 cc -ATOM 17 C13 MOL 1 2.624 2.156 12.122 0.000000 ca -ATOM 18 C14 MOL 1 3.541 2.645 11.167 0.000000 ca -ATOM 19 C15 MOL 1 3.153 3.466 10.109 0.000000 ca -ATOM 20 C16 MOL 1 1.807 3.820 10.014 0.000000 ca -ATOM 21 C17 MOL 1 0.997 4.604 9.119 0.000000 cc -ATOM 22 N5 MOL 1 -0.243 4.608 9.520 0.000000 nd -ATOM 23 N6 MOL 1 -0.332 3.882 10.631 0.000000 na -ATOM 24 C18 MOL 1 0.883 3.348 10.994 0.000000 ca -ATOM 25 C19 MOL 1 1.262 2.517 12.055 0.000000 ca -ATOM 26 H1 MOL 1 2.018 -2.016 15.992 0.000000 hn -ATOM 27 H2 MOL 1 -0.104 -0.017 13.634 0.000000 ha -ATOM 28 H3 MOL 1 -2.512 -0.479 13.385 0.000000 ha -ATOM 29 H4 MOL 1 -3.570 -2.297 14.686 0.000000 ha -ATOM 30 H5 MOL 1 -2.220 -3.661 16.234 0.000000 ha -ATOM 31 H6 MOL 1 0.188 -3.220 16.489 0.000000 ha -ATOM 32 H7 MOL 1 5.166 1.950 13.321 0.000000 h4 -ATOM 33 H8 MOL 1 6.776 0.979 15.276 0.000000 h4 -ATOM 34 H9 MOL 1 6.240 -0.827 17.331 0.000000 h4 -ATOM 35 H10 MOL 1 4.578 2.357 11.239 0.000000 ha -ATOM 36 H11 MOL 1 3.875 3.810 9.380 0.000000 ha -ATOM 37 H12 MOL 1 1.304 5.136 8.233 0.000000 h4 -ATOM 38 H13 MOL 1 -1.219 3.773 11.100 0.000000 hn -ATOM 39 H14 MOL 1 0.553 2.169 12.794 0.000000 ha -BOND 1 1 2 1 N1 C1 -BOND 2 1 8 1 N1 C7 -BOND 3 1 26 1 N1 H1 -BOND 4 2 3 7 C1 C2 -BOND 5 2 7 8 C1 C6 -BOND 6 3 4 8 C2 C3 -BOND 7 3 27 1 C2 H2 -BOND 8 4 5 7 C3 C4 -BOND 9 4 28 1 C3 H3 -BOND 10 5 6 8 C4 C5 -BOND 11 5 29 1 C4 H4 -BOND 12 6 7 7 C5 C6 -BOND 13 6 30 1 C5 H5 -BOND 14 7 31 1 C6 H6 -BOND 15 8 9 8 C7 N2 -BOND 16 8 16 7 C7 C12 -BOND 17 9 10 7 N2 C8 -BOND 18 10 11 8 C8 C9 -BOND 19 10 17 1 C8 C13 -BOND 20 11 12 7 C9 N3 -BOND 21 11 32 1 C9 H7 -BOND 22 12 13 1 N3 C10 -BOND 23 12 16 7 N3 C12 -BOND 24 13 14 2 C10 C11 -BOND 25 13 33 1 C10 H8 -BOND 26 14 15 1 C11 N4 -BOND 27 14 34 1 C11 H9 -BOND 28 15 16 2 N4 C12 -BOND 29 17 18 7 C13 C14 -BOND 30 17 25 8 C13 C19 -BOND 31 18 19 8 C14 C15 -BOND 32 18 35 1 C14 H10 -BOND 33 19 20 7 C15 C16 -BOND 34 19 36 1 C15 H11 -BOND 35 20 21 1 C16 C17 -BOND 36 20 24 8 C16 C18 -BOND 37 21 22 2 C17 N5 -BOND 38 21 37 1 C17 H12 -BOND 39 22 23 1 N5 N6 -BOND 40 23 24 1 N6 C18 -BOND 41 23 38 1 N6 H13 -BOND 42 24 25 7 C18 C19 -BOND 43 25 39 1 C19 H14 diff --git a/atm/syk/input/forcefield/CHEMBL3265027/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265027/ligand.stxff deleted file mode 100644 index cc8c6ea..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/ligand.stxff +++ /dev/null @@ -1,135 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan - -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265027/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265027/vacuum.frcmod deleted file mode 100644 index 1ed37d0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/vacuum.frcmod +++ /dev/null @@ -1,328 +0,0 @@ -Force Field parameters of SVUZADCTXZQBPH-UHFFFAOYSA-N from ffengine -MASS -aa 14.007 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 - -BOND -aa-ab 347.100 1.386 -aa-aj 363.500 1.373 -aa-bk 529.500 1.012 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 378.600 1.398 -ad-bl 395.700 1.086 -ae-af 378.600 1.398 -ae-bm 395.700 1.086 -af-ah 378.600 1.398 -af-bn 395.700 1.086 -ah-ai 378.600 1.398 -ah-bo 395.700 1.086 -ai-bp 395.700 1.086 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bq 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bs 403.900 1.082 -av-aw 369.100 1.369 -av-bt 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-bu 395.700 1.086 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-bw 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-bx 535.100 1.010 -bh-bj 378.600 1.398 -bj-by 395.700 1.086 - -ANGLE -aa-ab-ad 86.200 120.950 -aa-ab-ai 86.200 120.950 -aa-aj-ak 111.700 120.650 -aa-aj-ax 86.000 119.720 -ab-aa-aj 64.900 129.800 -ab-aa-bk 48.800 116.070 -ab-ad-ae 68.800 120.020 -ab-ad-bl 48.700 119.880 -ab-ai-ah 68.800 120.020 -ab-ai-bp 48.700 119.880 -ad-ab-ai 68.800 120.020 -ad-ae-af 68.800 120.020 -ad-ae-bm 48.700 119.880 -ae-ad-bl 48.700 119.880 -ae-af-ah 68.800 120.020 -ae-af-bn 48.700 119.880 -af-ae-bm 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-bo 48.700 119.880 -ah-af-bn 48.700 119.880 -ah-ai-bp 48.700 119.880 -ai-ah-bo 48.700 119.880 -aj-aa-bk 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bq 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bq 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bs 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bt 47.800 128.480 -av-aq-bs 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bt 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bu 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-by 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -bb-az-bu 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bv 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-bw 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-bw 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-bx 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-bx 47.000 125.540 -bh-bj-by 48.700 119.880 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bs 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bs 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bs 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bt 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ae-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-af-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ah-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-av-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bm 1.100000 180.000 2.0 -ae-ah-af-bn 1.100000 180.000 2.0 -af-ai-ah-bo 1.100000 180.000 2.0 -ab-ah-ai-bp 1.100000 180.000 2.0 -aa-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bs 1.100000 180.000 2.0 -aq-aw-av-bt 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bw 1.100000 180.000 2.0 -bf-bh-bg-bx 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-by 1.100000 180.000 2.0 - -NONB -aa 1.84027 0.15450 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 0.62100 0.01000 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.42350 0.01610 -bs 1.42350 0.01610 -bt 1.42350 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 0.62100 0.01000 -by 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265027/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265027/vacuum.mol2 deleted file mode 100644 index b11f117..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/vacuum.mol2 +++ /dev/null @@ -1,91 +0,0 @@ -@MOLECULE -LIG -39 43 -SMALL -USER_CHARGES -@ATOM - 1 N1 1.612 -1.392 15.306 aa 1 LIG -0.570041 - 2 C1 0.225 -1.598 15.081 ab 1 LIG 0.281941 - 3 C2 -0.544 -0.815 14.198 ad 1 LIG -0.211242 - 4 C3 -1.914 -1.074 14.057 ae 1 LIG -0.135997 - 5 C4 -2.512 -2.100 14.791 af 1 LIG -0.146426 - 6 C5 -1.754 -2.870 15.661 ah 1 LIG -0.135997 - 7 C6 -0.396 -2.622 15.803 ai 1 LIG -0.211242 - 8 C7 2.531 -0.449 14.765 aj 1 LIG 0.446915 - 9 N2 2.158 0.396 13.755 ak 1 LIG -0.554196 - 10 C8 3.095 1.242 13.225 an 1 LIG 0.212143 - 11 C9 4.405 1.281 13.695 ao 1 LIG -0.116825 - 12 N3 4.739 0.491 14.753 ap 1 LIG 0.063227 - 13 C10 5.896 0.386 15.481 aq 1 LIG -0.163567 - 14 C11 5.597 -0.541 16.512 av 1 LIG 0.031435 - 15 N4 4.387 -1.059 16.354 aw 1 LIG -0.516220 - 16 C12 3.835 -0.396 15.322 ax 1 LIG 0.172739 - 17 C13 2.624 2.156 12.122 ay 1 LIG 0.110643 - 18 C14 3.541 2.645 11.167 az 1 LIG -0.200972 - 19 C15 3.153 3.466 10.109 bb 1 LIG -0.190733 - 20 C16 1.807 3.820 10.014 bc 1 LIG 0.062094 - 21 C17 0.997 4.604 9.119 bd 1 LIG -0.012731 - 22 N5 -0.243 4.608 9.520 bf 1 LIG -0.401385 - 23 N6 -0.332 3.882 10.631 bg 1 LIG -0.019630 - 24 C18 0.883 3.348 10.994 bh 1 LIG 0.071205 - 25 C19 1.262 2.517 12.055 bj 1 LIG -0.252625 - 26 H1 2.018 -2.016 15.992 bk 1 LIG 0.362696 - 27 H2 -0.104 -0.017 13.634 bl 1 LIG 0.156820 - 28 H3 -2.512 -0.479 13.385 bm 1 LIG 0.139620 - 29 H4 -3.570 -2.297 14.686 bn 1 LIG 0.136211 - 30 H5 -2.220 -3.661 16.234 bo 1 LIG 0.139620 - 31 H6 0.188 -3.220 16.489 bp 1 LIG 0.156820 - 32 H7 5.166 1.950 13.321 bq 1 LIG 0.122826 - 33 H8 6.776 0.979 15.276 bs 1 LIG 0.149096 - 34 H9 6.240 -0.827 17.331 bt 1 LIG 0.148659 - 35 H10 4.578 2.357 11.239 bu 1 LIG 0.137701 - 36 H11 3.875 3.810 9.380 bv 1 LIG 0.143551 - 37 H12 1.304 5.136 8.233 bw 1 LIG 0.149993 - 38 H13 -1.219 3.773 11.100 bx 1 LIG 0.285416 - 39 H14 0.553 2.169 12.794 by 1 LIG 0.158459 -@BOND - 1 1 2 1 - 2 1 8 1 - 3 1 26 1 - 4 2 3 2 - 5 2 7 1 - 6 3 4 1 - 7 3 27 1 - 8 4 5 2 - 9 4 28 1 - 10 5 6 1 - 11 5 29 1 - 12 6 7 2 - 13 6 30 1 - 14 7 31 1 - 15 8 9 2 - 16 8 16 1 - 17 9 10 1 - 18 10 11 2 - 19 10 17 1 - 20 11 12 1 - 21 11 32 1 - 22 12 13 1 - 23 12 16 1 - 24 13 14 2 - 25 13 33 1 - 26 14 15 1 - 27 14 34 1 - 28 15 16 2 - 29 17 18 2 - 30 17 25 1 - 31 18 19 1 - 32 18 35 1 - 33 19 20 2 - 34 19 36 1 - 35 20 21 1 - 36 20 24 1 - 37 21 22 2 - 38 21 37 1 - 39 22 23 1 - 40 23 24 1 - 41 23 38 1 - 42 24 25 2 - 43 25 39 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265027/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265027/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265027/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265027/vacuum_gaff.frcmod deleted file mode 100644 index 1ed37d0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/vacuum_gaff.frcmod +++ /dev/null @@ -1,328 +0,0 @@ -Force Field parameters of SVUZADCTXZQBPH-UHFFFAOYSA-N from ffengine -MASS -aa 14.007 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 1.008 -bl 1.008 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 - -BOND -aa-ab 347.100 1.386 -aa-aj 363.500 1.373 -aa-bk 529.500 1.012 -ab-ad 378.600 1.398 -ab-ai 378.600 1.398 -ad-ae 378.600 1.398 -ad-bl 395.700 1.086 -ae-af 378.600 1.398 -ae-bm 395.700 1.086 -af-ah 378.600 1.398 -af-bn 395.700 1.086 -ah-ai 378.600 1.398 -ah-bo 395.700 1.086 -ai-bp 395.700 1.086 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bq 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bs 403.900 1.082 -av-aw 369.100 1.369 -av-bt 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-bu 395.700 1.086 -bb-bc 378.600 1.398 -bb-bv 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-bw 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-bx 535.100 1.010 -bh-bj 378.600 1.398 -bj-by 395.700 1.086 - -ANGLE -aa-ab-ad 86.200 120.950 -aa-ab-ai 86.200 120.950 -aa-aj-ak 111.700 120.650 -aa-aj-ax 86.000 119.720 -ab-aa-aj 64.900 129.800 -ab-aa-bk 48.800 116.070 -ab-ad-ae 68.800 120.020 -ab-ad-bl 48.700 119.880 -ab-ai-ah 68.800 120.020 -ab-ai-bp 48.700 119.880 -ad-ab-ai 68.800 120.020 -ad-ae-af 68.800 120.020 -ad-ae-bm 48.700 119.880 -ae-ad-bl 48.700 119.880 -ae-af-ah 68.800 120.020 -ae-af-bn 48.700 119.880 -af-ae-bm 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-bo 48.700 119.880 -ah-af-bn 48.700 119.880 -ah-ai-bp 48.700 119.880 -ai-ah-bo 48.700 119.880 -aj-aa-bk 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bq 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bq 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bs 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bt 47.800 128.480 -av-aq-bs 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bt 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bu 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-by 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bv 48.700 119.880 -bb-az-bu 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bv 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-bw 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-bw 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-bx 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-bx 47.000 125.540 -bh-bj-by 48.700 119.880 - -DIHE -aa-ab-ad-ae 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ai-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ab-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bs 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bs 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-aa-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bs 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bt 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bx 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-bw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-bu 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bx 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-ae-af-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-af-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ah-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aq-av-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-az-bb-bv 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -aa-ad-ab-ai 1.100000 180.000 2.0 -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bm 1.100000 180.000 2.0 -ae-ah-af-bn 1.100000 180.000 2.0 -af-ai-ah-bo 1.100000 180.000 2.0 -ab-ah-ai-bp 1.100000 180.000 2.0 -aa-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bq 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bs 1.100000 180.000 2.0 -aq-aw-av-bt 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-bu 1.100000 180.000 2.0 -az-bc-bb-bv 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-bw 1.100000 180.000 2.0 -bf-bh-bg-bx 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-by 1.100000 180.000 2.0 - -NONB -aa 1.84027 0.15450 -ab 1.86059 0.09880 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 0.62100 0.01000 -bl 1.47351 0.01610 -bm 1.47351 0.01610 -bn 1.47351 0.01610 -bo 1.47351 0.01610 -bp 1.47351 0.01610 -bq 1.42350 0.01610 -bs 1.42350 0.01610 -bt 1.42350 0.01610 -bu 1.47351 0.01610 -bv 1.47351 0.01610 -bw 1.42350 0.01610 -bx 0.62100 0.01000 -by 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265027/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265027/vacuum_stxat.mol2 deleted file mode 100644 index acf06c7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/vacuum_stxat.mol2 +++ /dev/null @@ -1,91 +0,0 @@ -@MOLECULE -LIG -39 43 -SMALL -USER_CHARGES -@ATOM - 1 N1 1.612 -1.392 15.306 nu 1 LIG -0.570041 - 2 C1 0.225 -1.598 15.081 ca 1 LIG 0.281941 - 3 C2 -0.544 -0.815 14.198 ca 1 LIG -0.211242 - 4 C3 -1.914 -1.074 14.057 ca 1 LIG -0.135997 - 5 C4 -2.512 -2.100 14.791 ca 1 LIG -0.146426 - 6 C5 -1.754 -2.870 15.661 ca 1 LIG -0.135997 - 7 C6 -0.396 -2.622 15.803 ca 1 LIG -0.211242 - 8 C7 2.531 -0.449 14.765 cc 1 LIG 0.446915 - 9 N2 2.158 0.396 13.755 nd 1 LIG -0.554196 - 10 C8 3.095 1.242 13.225 cd 1 LIG 0.212143 - 11 C9 4.405 1.281 13.695 cc 1 LIG -0.116825 - 12 N3 4.739 0.491 14.753 na 1 LIG 0.063227 - 13 C10 5.896 0.386 15.481 cc 1 LIG -0.163567 - 14 C11 5.597 -0.541 16.512 cd 1 LIG 0.031435 - 15 N4 4.387 -1.059 16.354 nd 1 LIG -0.516220 - 16 C12 3.835 -0.396 15.322 cc 1 LIG 0.172739 - 17 C13 2.624 2.156 12.122 ca 1 LIG 0.110643 - 18 C14 3.541 2.645 11.167 ca 1 LIG -0.200972 - 19 C15 3.153 3.466 10.109 ca 1 LIG -0.190733 - 20 C16 1.807 3.820 10.014 ca 1 LIG 0.062094 - 21 C17 0.997 4.604 9.119 cc 1 LIG -0.012731 - 22 N5 -0.243 4.608 9.520 nd 1 LIG -0.401385 - 23 N6 -0.332 3.882 10.631 na 1 LIG -0.019630 - 24 C18 0.883 3.348 10.994 ca 1 LIG 0.071205 - 25 C19 1.262 2.517 12.055 ca 1 LIG -0.252625 - 26 H1 2.018 -2.016 15.992 hn 1 LIG 0.362696 - 27 H2 -0.104 -0.017 13.634 ha 1 LIG 0.156820 - 28 H3 -2.512 -0.479 13.385 ha 1 LIG 0.139620 - 29 H4 -3.570 -2.297 14.686 ha 1 LIG 0.136211 - 30 H5 -2.220 -3.661 16.234 ha 1 LIG 0.139620 - 31 H6 0.188 -3.220 16.489 ha 1 LIG 0.156820 - 32 H7 5.166 1.950 13.321 h4 1 LIG 0.122826 - 33 H8 6.776 0.979 15.276 h4 1 LIG 0.149096 - 34 H9 6.240 -0.827 17.331 h4 1 LIG 0.148659 - 35 H10 4.578 2.357 11.239 ha 1 LIG 0.137701 - 36 H11 3.875 3.810 9.380 ha 1 LIG 0.143551 - 37 H12 1.304 5.136 8.233 h4 1 LIG 0.149993 - 38 H13 -1.219 3.773 11.100 hn 1 LIG 0.285416 - 39 H14 0.553 2.169 12.794 ha 1 LIG 0.158459 -@BOND - 1 1 2 1 - 2 1 8 1 - 3 1 26 1 - 4 2 3 2 - 5 2 7 1 - 6 3 4 1 - 7 3 27 1 - 8 4 5 2 - 9 4 28 1 - 10 5 6 1 - 11 5 29 1 - 12 6 7 2 - 13 6 30 1 - 14 7 31 1 - 15 8 9 2 - 16 8 16 1 - 17 9 10 1 - 18 10 11 2 - 19 10 17 1 - 20 11 12 1 - 21 11 32 1 - 22 12 13 1 - 23 12 16 1 - 24 13 14 2 - 25 13 33 1 - 26 14 15 1 - 27 14 34 1 - 28 15 16 2 - 29 17 18 2 - 30 17 25 1 - 31 18 19 1 - 32 18 35 1 - 33 19 20 2 - 34 19 36 1 - 35 20 21 1 - 36 20 24 1 - 37 21 22 2 - 38 21 37 1 - 39 22 23 1 - 40 23 24 1 - 41 23 38 1 - 42 24 25 2 - 43 25 39 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265027/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265027/vacuum_sybyl.mol2 deleted file mode 100644 index 56e6be6..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265027/vacuum_sybyl.mol2 +++ /dev/null @@ -1,91 +0,0 @@ -@MOLECULE -LIG -39 43 -SMALL -USER_CHARGES -@ATOM - 1 N1 1.612 -1.392 15.306 N.aa 1 LIG -0.570041 - 2 C1 0.225 -1.598 15.081 C.ab 1 LIG 0.281941 - 3 C2 -0.544 -0.815 14.198 C.ad 1 LIG -0.211242 - 4 C3 -1.914 -1.074 14.057 C.ae 1 LIG -0.135997 - 5 C4 -2.512 -2.100 14.791 C.af 1 LIG -0.146426 - 6 C5 -1.754 -2.870 15.661 C.ah 1 LIG -0.135997 - 7 C6 -0.396 -2.622 15.803 C.ai 1 LIG -0.211242 - 8 C7 2.531 -0.449 14.765 C.aj 1 LIG 0.446915 - 9 N2 2.158 0.396 13.755 N.ak 1 LIG -0.554196 - 10 C8 3.095 1.242 13.225 C.an 1 LIG 0.212143 - 11 C9 4.405 1.281 13.695 C.ao 1 LIG -0.116825 - 12 N3 4.739 0.491 14.753 N.ap 1 LIG 0.063227 - 13 C10 5.896 0.386 15.481 C.aq 1 LIG -0.163567 - 14 C11 5.597 -0.541 16.512 C.av 1 LIG 0.031435 - 15 N4 4.387 -1.059 16.354 N.aw 1 LIG -0.516220 - 16 C12 3.835 -0.396 15.322 C.ax 1 LIG 0.172739 - 17 C13 2.624 2.156 12.122 C.ay 1 LIG 0.110643 - 18 C14 3.541 2.645 11.167 C.az 1 LIG -0.200972 - 19 C15 3.153 3.466 10.109 C.bb 1 LIG -0.190733 - 20 C16 1.807 3.820 10.014 C.bc 1 LIG 0.062094 - 21 C17 0.997 4.604 9.119 C.bd 1 LIG -0.012731 - 22 N5 -0.243 4.608 9.520 N.bf 1 LIG -0.401385 - 23 N6 -0.332 3.882 10.631 N.bg 1 LIG -0.019630 - 24 C18 0.883 3.348 10.994 C.bh 1 LIG 0.071205 - 25 C19 1.262 2.517 12.055 C.bj 1 LIG -0.252625 - 26 H1 2.018 -2.016 15.992 H.bk 1 LIG 0.362696 - 27 H2 -0.104 -0.017 13.634 H.bl 1 LIG 0.156820 - 28 H3 -2.512 -0.479 13.385 H.bm 1 LIG 0.139620 - 29 H4 -3.570 -2.297 14.686 H.bn 1 LIG 0.136211 - 30 H5 -2.220 -3.661 16.234 H.bo 1 LIG 0.139620 - 31 H6 0.188 -3.220 16.489 H.bp 1 LIG 0.156820 - 32 H7 5.166 1.950 13.321 H.bq 1 LIG 0.122826 - 33 H8 6.776 0.979 15.276 H.bs 1 LIG 0.149096 - 34 H9 6.240 -0.827 17.331 H.bt 1 LIG 0.148659 - 35 H10 4.578 2.357 11.239 H.bu 1 LIG 0.137701 - 36 H11 3.875 3.810 9.380 H.bv 1 LIG 0.143551 - 37 H12 1.304 5.136 8.233 H.bw 1 LIG 0.149993 - 38 H13 -1.219 3.773 11.100 H.bx 1 LIG 0.285416 - 39 H14 0.553 2.169 12.794 H.by 1 LIG 0.158459 -@BOND - 1 1 2 1 - 2 1 8 1 - 3 1 26 1 - 4 2 3 2 - 5 2 7 1 - 6 3 4 1 - 7 3 27 1 - 8 4 5 2 - 9 4 28 1 - 10 5 6 1 - 11 5 29 1 - 12 6 7 2 - 13 6 30 1 - 14 7 31 1 - 15 8 9 2 - 16 8 16 1 - 17 9 10 1 - 18 10 11 2 - 19 10 17 1 - 20 11 12 1 - 21 11 32 1 - 22 12 13 1 - 23 12 16 1 - 24 13 14 2 - 25 13 33 1 - 26 14 15 1 - 27 14 34 1 - 28 15 16 2 - 29 17 18 2 - 30 17 25 1 - 31 18 19 1 - 32 18 35 1 - 33 19 20 2 - 34 19 36 1 - 35 20 21 1 - 36 20 24 1 - 37 21 22 2 - 38 21 37 1 - 39 22 23 1 - 40 23 24 1 - 41 23 38 1 - 42 24 25 2 - 43 25 39 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265028/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265028/L1.frcmod deleted file mode 100644 index ffb48c5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/L1.frcmod +++ /dev/null @@ -1,352 +0,0 @@ -Force Field parameters of IJUGKHZKAQRCJD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 12.011 -an 14.007 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-bq 395.700 1.086 -ah-ai 378.600 1.398 -ah-bs 395.700 1.086 -ai-aj 347.100 1.386 -ai-bl 378.600 1.398 -aj-ak 363.500 1.373 -aj-bt 529.500 1.012 -ak-an 450.700 1.317 -ak-ay 340.200 1.428 -an-ao 369.100 1.369 -ao-ap 416.100 1.373 -ao-az 308.200 1.456 -ap-aq 354.500 1.380 -ap-bu 403.900 1.082 -aq-av 354.500 1.380 -aq-ay 354.500 1.380 -av-aw 416.100 1.373 -av-bv 403.900 1.082 -aw-ax 369.100 1.369 -aw-bw 403.900 1.082 -ax-ay 450.700 1.317 -az-bb 378.600 1.398 -az-bk 378.600 1.398 -bb-bc 378.600 1.398 -bb-bx 395.700 1.086 -bc-bd 378.600 1.398 -bc-by 395.700 1.086 -bd-bf 308.200 1.456 -bd-bj 378.600 1.398 -bf-bg 450.700 1.317 -bf-bz 403.900 1.082 -bg-bh 302.400 1.354 -bh-bj 349.500 1.384 -bh-cb 535.100 1.010 -bj-bk 378.600 1.398 -bk-ci 395.700 1.086 -bl-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bp 48.700 119.880 -ad-bl-ai 68.800 120.020 -ad-bl-cj 48.700 119.880 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bq 48.700 119.880 -af-ae-bp 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-bs 48.700 119.880 -ah-af-bq 48.700 119.880 -ah-ai-aj 86.200 120.950 -ah-ai-bl 68.800 120.020 -ai-ah-bs 48.700 119.880 -ai-aj-ak 64.900 129.800 -ai-aj-bt 48.800 116.070 -ai-bl-cj 48.700 119.880 -aj-ai-bl 86.200 120.950 -aj-ak-an 111.700 120.650 -aj-ak-ay 86.000 119.720 -ak-aj-bt 49.300 115.630 -ak-an-ao 73.900 105.490 -ak-ay-aq 86.500 117.770 -ak-ay-ax 90.300 112.560 -an-ak-ay 90.300 112.560 -an-ao-ap 91.100 111.650 -an-ao-az 84.900 120.590 -ao-ap-aq 92.700 106.990 -ao-ap-bu 47.800 128.480 -ao-az-bb 67.100 120.790 -ao-az-bk 67.100 120.790 -ap-ao-az 69.800 113.510 -ap-aq-av 70.500 109.900 -ap-aq-ay 70.500 109.900 -aq-ap-bu 61.500 120.530 -aq-av-aw 92.700 106.990 -aq-av-bv 61.500 120.530 -aq-ay-ax 115.500 112.220 -av-aq-ay 70.500 109.900 -av-aw-ax 91.100 111.650 -av-aw-bw 47.800 128.480 -aw-av-bv 47.800 128.480 -aw-ax-ay 73.900 105.490 -ax-aw-bw 61.700 121.140 -az-bb-bc 68.800 120.020 -az-bb-bx 48.700 119.880 -az-bk-bj 68.800 120.020 -az-bk-ci 48.700 119.880 -bb-az-bk 68.800 120.020 -bb-bc-bd 68.800 120.020 -bb-bc-by 48.700 119.880 -bc-bb-bx 48.700 119.880 -bc-bd-bf 67.100 120.790 -bc-bd-bj 68.800 120.020 -bd-bc-by 48.700 119.880 -bd-bf-bg 85.300 123.240 -bd-bf-bz 45.400 129.250 -bd-bj-bh 87.200 118.340 -bd-bj-bk 68.800 120.020 -bf-bd-bj 67.100 120.790 -bf-bg-bh 93.800 103.820 -bg-bf-bz 64.300 118.470 -bg-bh-bj 85.900 117.850 -bg-bh-cb 61.400 119.550 -bh-bj-bk 87.200 118.340 -bj-bh-cb 47.000 125.540 -bj-bk-ci 48.700 119.880 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ay 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ay-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ay-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-aq-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ay-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ay-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-az-bb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-az-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-az-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ak-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-ap-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-av-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ao-ap-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bk-bj-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bk-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-bz 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ai-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ai-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-af-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bp 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -af-ai-ah-bs 1.100000 180.000 2.0 -ah-aj-ai-bl 1.100000 180.000 2.0 -aj-an-ak-ay 1.100000 180.000 2.0 -an-ap-ao-az 1.100000 180.000 2.0 -ao-aq-ap-bu 1.100000 180.000 2.0 -ap-av-aq-ay 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -ak-aq-ay-ax 1.100000 180.000 2.0 -ao-bb-az-bk 1.100000 180.000 2.0 -az-bc-bb-bx 1.100000 180.000 2.0 -bb-bd-bc-by 1.100000 180.000 2.0 -bc-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-bz 1.100000 180.000 2.0 -bg-bj-bh-cb 1.100000 180.000 2.0 -bd-bh-bj-bk 1.100000 180.000 2.0 -az-bj-bk-ci 1.100000 180.000 2.0 -ad-ai-bl-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.84027 0.15450 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.79919 0.20420 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.79919 0.20420 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.42350 0.01610 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 0.62100 0.01000 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265028/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265028/L1.mol2 deleted file mode 100644 index 4ac3b99..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/L1.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -L1 -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -1.951 0.679 12.355 aa 1 L1 0.066005 - 2 O1 -2.618 -0.297 13.157 ab 1 L1 -0.364340 - 3 C2 -1.870 -1.054 14.045 ad 1 L1 0.267603 - 4 C3 -2.501 -2.082 14.770 ae 1 L1 -0.217918 - 5 C4 -1.754 -2.852 15.659 af 1 L1 -0.136132 - 6 C5 -0.395 -2.604 15.832 ah 1 L1 -0.221960 - 7 C6 0.232 -1.585 15.126 ai 1 L1 0.281929 - 8 N1 1.617 -1.365 15.370 aj 1 L1 -0.567557 - 9 C7 2.542 -0.457 14.797 ak 1 L1 0.447086 - 10 N2 2.172 0.383 13.779 an 1 L1 -0.555954 - 11 C8 3.110 1.238 13.242 ao 1 L1 0.211589 - 12 C9 4.397 1.279 13.704 ap 1 L1 -0.116914 - 13 N3 4.738 0.494 14.769 aq 1 L1 0.063638 - 14 C10 5.893 0.389 15.475 av 1 L1 -0.163298 - 15 C11 5.611 -0.549 16.507 aw 1 L1 0.031605 - 16 N4 4.400 -1.074 16.361 ax 1 L1 -0.514896 - 17 C12 3.844 -0.392 15.341 ay 1 L1 0.172649 - 18 C13 2.628 2.138 12.123 az 1 L1 0.110803 - 19 C14 3.544 2.628 11.172 bb 1 L1 -0.200676 - 20 C15 3.150 3.455 10.113 bc 1 L1 -0.190319 - 21 C16 1.804 3.811 10.023 bd 1 L1 0.062210 - 22 C17 0.991 4.605 9.127 bf 1 L1 -0.012730 - 23 N5 -0.250 4.613 9.530 bg 1 L1 -0.400016 - 24 N6 -0.328 3.883 10.629 bh 1 L1 -0.020558 - 25 C18 0.892 3.345 10.987 bj 1 L1 0.069559 - 26 C19 1.263 2.512 12.047 bk 1 L1 -0.254329 - 27 C20 -0.512 -0.812 14.223 bl 1 L1 -0.297884 - 28 H1 -2.647 1.208 11.707 bm 1 L1 0.054515 - 29 H2 -1.204 0.200 11.732 bn 1 L1 0.054515 - 30 H3 -1.479 1.417 12.991 bo 1 L1 0.054515 - 31 H4 -3.546 -2.281 14.647 bp 1 L1 0.153975 - 32 H5 -2.231 -3.643 16.216 bq 1 L1 0.148391 - 33 H6 0.171 -3.208 16.538 bs 1 L1 0.139231 - 34 H7 1.999 -1.929 16.105 bt 1 L1 0.364462 - 35 H8 5.157 1.944 13.307 bu 1 L1 0.122593 - 36 H9 6.778 0.975 15.270 bv 1 L1 0.149675 - 37 H10 6.256 -0.838 17.294 bw 1 L1 0.149486 - 38 H11 4.585 2.347 11.239 bx 1 L1 0.139135 - 39 H12 3.869 3.805 9.387 by 1 L1 0.145026 - 40 H13 1.304 5.136 8.241 bz 1 L1 0.151419 - 41 H14 -1.216 3.779 11.096 cb 1 L1 0.285330 - 42 H15 0.564 2.175 12.773 ci 1 L1 0.152478 - 43 H16 -0.060 -0.030 13.658 cj 1 L1 0.186062 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 33 1 - 14 7 8 1 - 15 7 27 2 - 16 8 9 1 - 17 8 34 1 - 18 9 10 2 - 19 9 17 1 - 20 10 11 1 - 21 11 12 2 - 22 11 18 1 - 23 12 13 1 - 24 12 35 1 - 25 13 14 1 - 26 13 17 1 - 27 14 15 2 - 28 14 36 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 18 19 2 - 33 18 26 1 - 34 19 20 1 - 35 19 38 1 - 36 20 21 2 - 37 20 39 1 - 38 21 22 1 - 39 21 25 1 - 40 22 23 2 - 41 22 40 1 - 42 23 24 1 - 43 24 25 1 - 44 24 41 1 - 45 25 26 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265028/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265028/L2.frcmod deleted file mode 100644 index ffb48c5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/L2.frcmod +++ /dev/null @@ -1,352 +0,0 @@ -Force Field parameters of IJUGKHZKAQRCJD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 12.011 -an 14.007 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-bq 395.700 1.086 -ah-ai 378.600 1.398 -ah-bs 395.700 1.086 -ai-aj 347.100 1.386 -ai-bl 378.600 1.398 -aj-ak 363.500 1.373 -aj-bt 529.500 1.012 -ak-an 450.700 1.317 -ak-ay 340.200 1.428 -an-ao 369.100 1.369 -ao-ap 416.100 1.373 -ao-az 308.200 1.456 -ap-aq 354.500 1.380 -ap-bu 403.900 1.082 -aq-av 354.500 1.380 -aq-ay 354.500 1.380 -av-aw 416.100 1.373 -av-bv 403.900 1.082 -aw-ax 369.100 1.369 -aw-bw 403.900 1.082 -ax-ay 450.700 1.317 -az-bb 378.600 1.398 -az-bk 378.600 1.398 -bb-bc 378.600 1.398 -bb-bx 395.700 1.086 -bc-bd 378.600 1.398 -bc-by 395.700 1.086 -bd-bf 308.200 1.456 -bd-bj 378.600 1.398 -bf-bg 450.700 1.317 -bf-bz 403.900 1.082 -bg-bh 302.400 1.354 -bh-bj 349.500 1.384 -bh-cb 535.100 1.010 -bj-bk 378.600 1.398 -bk-ci 395.700 1.086 -bl-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bp 48.700 119.880 -ad-bl-ai 68.800 120.020 -ad-bl-cj 48.700 119.880 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bq 48.700 119.880 -af-ae-bp 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-bs 48.700 119.880 -ah-af-bq 48.700 119.880 -ah-ai-aj 86.200 120.950 -ah-ai-bl 68.800 120.020 -ai-ah-bs 48.700 119.880 -ai-aj-ak 64.900 129.800 -ai-aj-bt 48.800 116.070 -ai-bl-cj 48.700 119.880 -aj-ai-bl 86.200 120.950 -aj-ak-an 111.700 120.650 -aj-ak-ay 86.000 119.720 -ak-aj-bt 49.300 115.630 -ak-an-ao 73.900 105.490 -ak-ay-aq 86.500 117.770 -ak-ay-ax 90.300 112.560 -an-ak-ay 90.300 112.560 -an-ao-ap 91.100 111.650 -an-ao-az 84.900 120.590 -ao-ap-aq 92.700 106.990 -ao-ap-bu 47.800 128.480 -ao-az-bb 67.100 120.790 -ao-az-bk 67.100 120.790 -ap-ao-az 69.800 113.510 -ap-aq-av 70.500 109.900 -ap-aq-ay 70.500 109.900 -aq-ap-bu 61.500 120.530 -aq-av-aw 92.700 106.990 -aq-av-bv 61.500 120.530 -aq-ay-ax 115.500 112.220 -av-aq-ay 70.500 109.900 -av-aw-ax 91.100 111.650 -av-aw-bw 47.800 128.480 -aw-av-bv 47.800 128.480 -aw-ax-ay 73.900 105.490 -ax-aw-bw 61.700 121.140 -az-bb-bc 68.800 120.020 -az-bb-bx 48.700 119.880 -az-bk-bj 68.800 120.020 -az-bk-ci 48.700 119.880 -bb-az-bk 68.800 120.020 -bb-bc-bd 68.800 120.020 -bb-bc-by 48.700 119.880 -bc-bb-bx 48.700 119.880 -bc-bd-bf 67.100 120.790 -bc-bd-bj 68.800 120.020 -bd-bc-by 48.700 119.880 -bd-bf-bg 85.300 123.240 -bd-bf-bz 45.400 129.250 -bd-bj-bh 87.200 118.340 -bd-bj-bk 68.800 120.020 -bf-bd-bj 67.100 120.790 -bf-bg-bh 93.800 103.820 -bg-bf-bz 64.300 118.470 -bg-bh-bj 85.900 117.850 -bg-bh-cb 61.400 119.550 -bh-bj-bk 87.200 118.340 -bj-bh-cb 47.000 125.540 -bj-bk-ci 48.700 119.880 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ay 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ay-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ay-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-aq-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ay-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ay-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-az-bb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-az-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-az-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ak-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-ap-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-av-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ao-ap-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bk-bj-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bk-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-bz 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ai-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ai-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-af-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bp 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -af-ai-ah-bs 1.100000 180.000 2.0 -ah-aj-ai-bl 1.100000 180.000 2.0 -aj-an-ak-ay 1.100000 180.000 2.0 -an-ap-ao-az 1.100000 180.000 2.0 -ao-aq-ap-bu 1.100000 180.000 2.0 -ap-av-aq-ay 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -ak-aq-ay-ax 1.100000 180.000 2.0 -ao-bb-az-bk 1.100000 180.000 2.0 -az-bc-bb-bx 1.100000 180.000 2.0 -bb-bd-bc-by 1.100000 180.000 2.0 -bc-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-bz 1.100000 180.000 2.0 -bg-bj-bh-cb 1.100000 180.000 2.0 -bd-bh-bj-bk 1.100000 180.000 2.0 -az-bj-bk-ci 1.100000 180.000 2.0 -ad-ai-bl-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.84027 0.15450 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.79919 0.20420 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.79919 0.20420 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.42350 0.01610 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 0.62100 0.01000 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265028/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265028/L2.mol2 deleted file mode 100644 index 3f79300..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/L2.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -L2 -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -1.951 0.679 12.355 aa 1 L2 0.066005 - 2 O1 -2.618 -0.297 13.157 ab 1 L2 -0.364340 - 3 C2 -1.870 -1.054 14.045 ad 1 L2 0.267603 - 4 C3 -2.501 -2.082 14.770 ae 1 L2 -0.217918 - 5 C4 -1.754 -2.852 15.659 af 1 L2 -0.136132 - 6 C5 -0.395 -2.604 15.832 ah 1 L2 -0.221960 - 7 C6 0.232 -1.585 15.126 ai 1 L2 0.281929 - 8 N1 1.617 -1.365 15.370 aj 1 L2 -0.567557 - 9 C7 2.542 -0.457 14.797 ak 1 L2 0.447086 - 10 N2 2.172 0.383 13.779 an 1 L2 -0.555954 - 11 C8 3.110 1.238 13.242 ao 1 L2 0.211589 - 12 C9 4.397 1.279 13.704 ap 1 L2 -0.116914 - 13 N3 4.738 0.494 14.769 aq 1 L2 0.063638 - 14 C10 5.893 0.389 15.475 av 1 L2 -0.163298 - 15 C11 5.611 -0.549 16.507 aw 1 L2 0.031605 - 16 N4 4.400 -1.074 16.361 ax 1 L2 -0.514896 - 17 C12 3.844 -0.392 15.341 ay 1 L2 0.172649 - 18 C13 2.628 2.138 12.123 az 1 L2 0.110803 - 19 C14 3.544 2.628 11.172 bb 1 L2 -0.200676 - 20 C15 3.150 3.455 10.113 bc 1 L2 -0.190319 - 21 C16 1.804 3.811 10.023 bd 1 L2 0.062210 - 22 C17 0.991 4.605 9.127 bf 1 L2 -0.012730 - 23 N5 -0.250 4.613 9.530 bg 1 L2 -0.400016 - 24 N6 -0.328 3.883 10.629 bh 1 L2 -0.020558 - 25 C18 0.892 3.345 10.987 bj 1 L2 0.069559 - 26 C19 1.263 2.512 12.047 bk 1 L2 -0.254329 - 27 C20 -0.512 -0.812 14.223 bl 1 L2 -0.297884 - 28 H1 -2.647 1.208 11.707 bm 1 L2 0.054515 - 29 H2 -1.204 0.200 11.732 bn 1 L2 0.054515 - 30 H3 -1.479 1.417 12.991 bo 1 L2 0.054515 - 31 H4 -3.546 -2.281 14.647 bp 1 L2 0.153975 - 32 H5 -2.231 -3.643 16.216 bq 1 L2 0.148391 - 33 H6 0.171 -3.208 16.538 bs 1 L2 0.139231 - 34 H7 1.999 -1.929 16.105 bt 1 L2 0.364462 - 35 H8 5.157 1.944 13.307 bu 1 L2 0.122593 - 36 H9 6.778 0.975 15.270 bv 1 L2 0.149675 - 37 H10 6.256 -0.838 17.294 bw 1 L2 0.149486 - 38 H11 4.585 2.347 11.239 bx 1 L2 0.139135 - 39 H12 3.869 3.805 9.387 by 1 L2 0.145026 - 40 H13 1.304 5.136 8.241 bz 1 L2 0.151419 - 41 H14 -1.216 3.779 11.096 cb 1 L2 0.285330 - 42 H15 0.564 2.175 12.773 ci 1 L2 0.152478 - 43 H16 -0.060 -0.030 13.658 cj 1 L2 0.186062 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 33 1 - 14 7 8 1 - 15 7 27 2 - 16 8 9 1 - 17 8 34 1 - 18 9 10 2 - 19 9 17 1 - 20 10 11 1 - 21 11 12 2 - 22 11 18 1 - 23 12 13 1 - 24 12 35 1 - 25 13 14 1 - 26 13 17 1 - 27 14 15 2 - 28 14 36 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 18 19 2 - 33 18 26 1 - 34 19 20 1 - 35 19 38 1 - 36 20 21 2 - 37 20 39 1 - 38 21 22 1 - 39 21 25 1 - 40 22 23 2 - 41 22 40 1 - 42 23 24 1 - 43 24 25 1 - 44 24 41 1 - 45 25 26 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265028/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265028/leaprc_header deleted file mode 100644 index 1f3db41..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/leaprc_header +++ /dev/null @@ -1,46 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "N" "sp3" } - { "ak" "C" "sp2" } - { "an" "N" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "N" "sp3" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "N" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "N" "sp2" } - { "bh" "N" "sp3" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265028/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265028/ligand.ac deleted file mode 100644 index 507bcc1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/ligand.ac +++ /dev/null @@ -1,92 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H16 C20 N6 O1 -ATOM 1 C1 MOL 1 -1.951 0.679 12.355 0.000000 c3 -ATOM 2 O1 MOL 1 -2.618 -0.297 13.157 0.000000 os -ATOM 3 C2 MOL 1 -1.870 -1.054 14.045 0.000000 ca -ATOM 4 C3 MOL 1 -2.501 -2.082 14.770 0.000000 ca -ATOM 5 C4 MOL 1 -1.754 -2.852 15.659 0.000000 ca -ATOM 6 C5 MOL 1 -0.395 -2.604 15.832 0.000000 ca -ATOM 7 C6 MOL 1 0.232 -1.585 15.126 0.000000 ca -ATOM 8 N1 MOL 1 1.617 -1.365 15.370 0.000000 nu -ATOM 9 C7 MOL 1 2.542 -0.457 14.797 0.000000 cc -ATOM 10 N2 MOL 1 2.172 0.383 13.779 0.000000 nd -ATOM 11 C8 MOL 1 3.110 1.238 13.242 0.000000 cd -ATOM 12 C9 MOL 1 4.397 1.279 13.704 0.000000 cc -ATOM 13 N3 MOL 1 4.738 0.494 14.769 0.000000 na -ATOM 14 C10 MOL 1 5.893 0.389 15.475 0.000000 cc -ATOM 15 C11 MOL 1 5.611 -0.549 16.507 0.000000 cd -ATOM 16 N4 MOL 1 4.400 -1.074 16.361 0.000000 nd -ATOM 17 C12 MOL 1 3.844 -0.392 15.341 0.000000 cc -ATOM 18 C13 MOL 1 2.628 2.138 12.123 0.000000 ca -ATOM 19 C14 MOL 1 3.544 2.628 11.172 0.000000 ca -ATOM 20 C15 MOL 1 3.150 3.455 10.113 0.000000 ca -ATOM 21 C16 MOL 1 1.804 3.811 10.023 0.000000 ca -ATOM 22 C17 MOL 1 0.991 4.605 9.127 0.000000 cc -ATOM 23 N5 MOL 1 -0.250 4.613 9.530 0.000000 nd -ATOM 24 N6 MOL 1 -0.328 3.883 10.629 0.000000 na -ATOM 25 C18 MOL 1 0.892 3.345 10.987 0.000000 ca -ATOM 26 C19 MOL 1 1.263 2.512 12.047 0.000000 ca -ATOM 27 C20 MOL 1 -0.512 -0.812 14.223 0.000000 ca -ATOM 28 H1 MOL 1 -2.647 1.208 11.707 0.000000 h1 -ATOM 29 H2 MOL 1 -1.204 0.200 11.732 0.000000 h1 -ATOM 30 H3 MOL 1 -1.479 1.417 12.991 0.000000 h1 -ATOM 31 H4 MOL 1 -3.546 -2.281 14.647 0.000000 ha -ATOM 32 H5 MOL 1 -2.231 -3.643 16.216 0.000000 ha -ATOM 33 H6 MOL 1 0.171 -3.208 16.538 0.000000 ha -ATOM 34 H7 MOL 1 1.999 -1.929 16.105 0.000000 hn -ATOM 35 H8 MOL 1 5.157 1.944 13.307 0.000000 h4 -ATOM 36 H9 MOL 1 6.778 0.975 15.270 0.000000 h4 -ATOM 37 H10 MOL 1 6.256 -0.838 17.294 0.000000 h4 -ATOM 38 H11 MOL 1 4.585 2.347 11.239 0.000000 ha -ATOM 39 H12 MOL 1 3.869 3.805 9.387 0.000000 ha -ATOM 40 H13 MOL 1 1.304 5.136 8.241 0.000000 h4 -ATOM 41 H14 MOL 1 -1.216 3.779 11.096 0.000000 hn -ATOM 42 H15 MOL 1 0.564 2.175 12.773 0.000000 ha -ATOM 43 H16 MOL 1 -0.060 -0.030 13.658 0.000000 ha -BOND 1 1 2 1 C1 O1 -BOND 2 1 28 1 C1 H1 -BOND 3 1 29 1 C1 H2 -BOND 4 1 30 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 31 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 32 1 C4 H5 -BOND 12 6 7 8 C5 C6 -BOND 13 6 33 1 C5 H6 -BOND 14 7 8 1 C6 N1 -BOND 15 7 27 7 C6 C20 -BOND 16 8 9 1 N1 C7 -BOND 17 8 34 1 N1 H7 -BOND 18 9 10 8 C7 N2 -BOND 19 9 17 7 C7 C12 -BOND 20 10 11 7 N2 C8 -BOND 21 11 12 8 C8 C9 -BOND 22 11 18 1 C8 C13 -BOND 23 12 13 7 C9 N3 -BOND 24 12 35 1 C9 H8 -BOND 25 13 14 1 N3 C10 -BOND 26 13 17 7 N3 C12 -BOND 27 14 15 2 C10 C11 -BOND 28 14 36 1 C10 H9 -BOND 29 15 16 1 C11 N4 -BOND 30 15 37 1 C11 H10 -BOND 31 16 17 2 N4 C12 -BOND 32 18 19 7 C13 C14 -BOND 33 18 26 8 C13 C19 -BOND 34 19 20 8 C14 C15 -BOND 35 19 38 1 C14 H11 -BOND 36 20 21 7 C15 C16 -BOND 37 20 39 1 C15 H12 -BOND 38 21 22 1 C16 C17 -BOND 39 21 25 8 C16 C18 -BOND 40 22 23 2 C17 N5 -BOND 41 22 40 1 C17 H13 -BOND 42 23 24 1 N5 N6 -BOND 43 24 25 1 N6 C18 -BOND 44 24 41 1 N6 H14 -BOND 45 25 26 7 C18 C19 -BOND 46 26 42 1 C19 H15 -BOND 47 27 43 1 C20 H16 diff --git a/atm/syk/input/forcefield/CHEMBL3265028/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265028/ligand.stxff deleted file mode 100644 index 6e835bc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/ligand.stxff +++ /dev/null @@ -1,150 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265028/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265028/vacuum.frcmod deleted file mode 100644 index ffb48c5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/vacuum.frcmod +++ /dev/null @@ -1,352 +0,0 @@ -Force Field parameters of IJUGKHZKAQRCJD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 12.011 -an 14.007 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-bq 395.700 1.086 -ah-ai 378.600 1.398 -ah-bs 395.700 1.086 -ai-aj 347.100 1.386 -ai-bl 378.600 1.398 -aj-ak 363.500 1.373 -aj-bt 529.500 1.012 -ak-an 450.700 1.317 -ak-ay 340.200 1.428 -an-ao 369.100 1.369 -ao-ap 416.100 1.373 -ao-az 308.200 1.456 -ap-aq 354.500 1.380 -ap-bu 403.900 1.082 -aq-av 354.500 1.380 -aq-ay 354.500 1.380 -av-aw 416.100 1.373 -av-bv 403.900 1.082 -aw-ax 369.100 1.369 -aw-bw 403.900 1.082 -ax-ay 450.700 1.317 -az-bb 378.600 1.398 -az-bk 378.600 1.398 -bb-bc 378.600 1.398 -bb-bx 395.700 1.086 -bc-bd 378.600 1.398 -bc-by 395.700 1.086 -bd-bf 308.200 1.456 -bd-bj 378.600 1.398 -bf-bg 450.700 1.317 -bf-bz 403.900 1.082 -bg-bh 302.400 1.354 -bh-bj 349.500 1.384 -bh-cb 535.100 1.010 -bj-bk 378.600 1.398 -bk-ci 395.700 1.086 -bl-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bp 48.700 119.880 -ad-bl-ai 68.800 120.020 -ad-bl-cj 48.700 119.880 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bq 48.700 119.880 -af-ae-bp 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-bs 48.700 119.880 -ah-af-bq 48.700 119.880 -ah-ai-aj 86.200 120.950 -ah-ai-bl 68.800 120.020 -ai-ah-bs 48.700 119.880 -ai-aj-ak 64.900 129.800 -ai-aj-bt 48.800 116.070 -ai-bl-cj 48.700 119.880 -aj-ai-bl 86.200 120.950 -aj-ak-an 111.700 120.650 -aj-ak-ay 86.000 119.720 -ak-aj-bt 49.300 115.630 -ak-an-ao 73.900 105.490 -ak-ay-aq 86.500 117.770 -ak-ay-ax 90.300 112.560 -an-ak-ay 90.300 112.560 -an-ao-ap 91.100 111.650 -an-ao-az 84.900 120.590 -ao-ap-aq 92.700 106.990 -ao-ap-bu 47.800 128.480 -ao-az-bb 67.100 120.790 -ao-az-bk 67.100 120.790 -ap-ao-az 69.800 113.510 -ap-aq-av 70.500 109.900 -ap-aq-ay 70.500 109.900 -aq-ap-bu 61.500 120.530 -aq-av-aw 92.700 106.990 -aq-av-bv 61.500 120.530 -aq-ay-ax 115.500 112.220 -av-aq-ay 70.500 109.900 -av-aw-ax 91.100 111.650 -av-aw-bw 47.800 128.480 -aw-av-bv 47.800 128.480 -aw-ax-ay 73.900 105.490 -ax-aw-bw 61.700 121.140 -az-bb-bc 68.800 120.020 -az-bb-bx 48.700 119.880 -az-bk-bj 68.800 120.020 -az-bk-ci 48.700 119.880 -bb-az-bk 68.800 120.020 -bb-bc-bd 68.800 120.020 -bb-bc-by 48.700 119.880 -bc-bb-bx 48.700 119.880 -bc-bd-bf 67.100 120.790 -bc-bd-bj 68.800 120.020 -bd-bc-by 48.700 119.880 -bd-bf-bg 85.300 123.240 -bd-bf-bz 45.400 129.250 -bd-bj-bh 87.200 118.340 -bd-bj-bk 68.800 120.020 -bf-bd-bj 67.100 120.790 -bf-bg-bh 93.800 103.820 -bg-bf-bz 64.300 118.470 -bg-bh-bj 85.900 117.850 -bg-bh-cb 61.400 119.550 -bh-bj-bk 87.200 118.340 -bj-bh-cb 47.000 125.540 -bj-bk-ci 48.700 119.880 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ay 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ay-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ay-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-aq-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ay-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ay-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-az-bb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-az-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-az-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ak-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-ap-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-av-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ao-ap-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bk-bj-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bk-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-bz 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ai-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ai-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-af-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bp 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -af-ai-ah-bs 1.100000 180.000 2.0 -ah-aj-ai-bl 1.100000 180.000 2.0 -aj-an-ak-ay 1.100000 180.000 2.0 -an-ap-ao-az 1.100000 180.000 2.0 -ao-aq-ap-bu 1.100000 180.000 2.0 -ap-av-aq-ay 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -ak-aq-ay-ax 1.100000 180.000 2.0 -ao-bb-az-bk 1.100000 180.000 2.0 -az-bc-bb-bx 1.100000 180.000 2.0 -bb-bd-bc-by 1.100000 180.000 2.0 -bc-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-bz 1.100000 180.000 2.0 -bg-bj-bh-cb 1.100000 180.000 2.0 -bd-bh-bj-bk 1.100000 180.000 2.0 -az-bj-bk-ci 1.100000 180.000 2.0 -ad-ai-bl-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.84027 0.15450 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.79919 0.20420 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.79919 0.20420 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.42350 0.01610 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 0.62100 0.01000 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265028/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265028/vacuum.mol2 deleted file mode 100644 index 0d2f56a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/vacuum.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -LIG -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -1.951 0.679 12.355 aa 1 LIG 0.066005 - 2 O1 -2.618 -0.297 13.157 ab 1 LIG -0.364340 - 3 C2 -1.870 -1.054 14.045 ad 1 LIG 0.267603 - 4 C3 -2.501 -2.082 14.770 ae 1 LIG -0.217918 - 5 C4 -1.754 -2.852 15.659 af 1 LIG -0.136132 - 6 C5 -0.395 -2.604 15.832 ah 1 LIG -0.221960 - 7 C6 0.232 -1.585 15.126 ai 1 LIG 0.281929 - 8 N1 1.617 -1.365 15.370 aj 1 LIG -0.567557 - 9 C7 2.542 -0.457 14.797 ak 1 LIG 0.447086 - 10 N2 2.172 0.383 13.779 an 1 LIG -0.555954 - 11 C8 3.110 1.238 13.242 ao 1 LIG 0.211589 - 12 C9 4.397 1.279 13.704 ap 1 LIG -0.116914 - 13 N3 4.738 0.494 14.769 aq 1 LIG 0.063638 - 14 C10 5.893 0.389 15.475 av 1 LIG -0.163298 - 15 C11 5.611 -0.549 16.507 aw 1 LIG 0.031605 - 16 N4 4.400 -1.074 16.361 ax 1 LIG -0.514896 - 17 C12 3.844 -0.392 15.341 ay 1 LIG 0.172649 - 18 C13 2.628 2.138 12.123 az 1 LIG 0.110803 - 19 C14 3.544 2.628 11.172 bb 1 LIG -0.200676 - 20 C15 3.150 3.455 10.113 bc 1 LIG -0.190319 - 21 C16 1.804 3.811 10.023 bd 1 LIG 0.062210 - 22 C17 0.991 4.605 9.127 bf 1 LIG -0.012730 - 23 N5 -0.250 4.613 9.530 bg 1 LIG -0.400016 - 24 N6 -0.328 3.883 10.629 bh 1 LIG -0.020558 - 25 C18 0.892 3.345 10.987 bj 1 LIG 0.069559 - 26 C19 1.263 2.512 12.047 bk 1 LIG -0.254329 - 27 C20 -0.512 -0.812 14.223 bl 1 LIG -0.297884 - 28 H1 -2.647 1.208 11.707 bm 1 LIG 0.054515 - 29 H2 -1.204 0.200 11.732 bn 1 LIG 0.054515 - 30 H3 -1.479 1.417 12.991 bo 1 LIG 0.054515 - 31 H4 -3.546 -2.281 14.647 bp 1 LIG 0.153975 - 32 H5 -2.231 -3.643 16.216 bq 1 LIG 0.148391 - 33 H6 0.171 -3.208 16.538 bs 1 LIG 0.139231 - 34 H7 1.999 -1.929 16.105 bt 1 LIG 0.364462 - 35 H8 5.157 1.944 13.307 bu 1 LIG 0.122593 - 36 H9 6.778 0.975 15.270 bv 1 LIG 0.149675 - 37 H10 6.256 -0.838 17.294 bw 1 LIG 0.149486 - 38 H11 4.585 2.347 11.239 bx 1 LIG 0.139135 - 39 H12 3.869 3.805 9.387 by 1 LIG 0.145026 - 40 H13 1.304 5.136 8.241 bz 1 LIG 0.151419 - 41 H14 -1.216 3.779 11.096 cb 1 LIG 0.285330 - 42 H15 0.564 2.175 12.773 ci 1 LIG 0.152478 - 43 H16 -0.060 -0.030 13.658 cj 1 LIG 0.186062 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 33 1 - 14 7 8 1 - 15 7 27 2 - 16 8 9 1 - 17 8 34 1 - 18 9 10 2 - 19 9 17 1 - 20 10 11 1 - 21 11 12 2 - 22 11 18 1 - 23 12 13 1 - 24 12 35 1 - 25 13 14 1 - 26 13 17 1 - 27 14 15 2 - 28 14 36 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 18 19 2 - 33 18 26 1 - 34 19 20 1 - 35 19 38 1 - 36 20 21 2 - 37 20 39 1 - 38 21 22 1 - 39 21 25 1 - 40 22 23 2 - 41 22 40 1 - 42 23 24 1 - 43 24 25 1 - 44 24 41 1 - 45 25 26 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265028/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265028/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265028/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265028/vacuum_gaff.frcmod deleted file mode 100644 index ffb48c5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/vacuum_gaff.frcmod +++ /dev/null @@ -1,352 +0,0 @@ -Force Field parameters of IJUGKHZKAQRCJD-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 12.011 -aj 14.007 -ak 12.011 -an 14.007 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 14.007 -bh 14.007 -bj 12.011 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-bq 395.700 1.086 -ah-ai 378.600 1.398 -ah-bs 395.700 1.086 -ai-aj 347.100 1.386 -ai-bl 378.600 1.398 -aj-ak 363.500 1.373 -aj-bt 529.500 1.012 -ak-an 450.700 1.317 -ak-ay 340.200 1.428 -an-ao 369.100 1.369 -ao-ap 416.100 1.373 -ao-az 308.200 1.456 -ap-aq 354.500 1.380 -ap-bu 403.900 1.082 -aq-av 354.500 1.380 -aq-ay 354.500 1.380 -av-aw 416.100 1.373 -av-bv 403.900 1.082 -aw-ax 369.100 1.369 -aw-bw 403.900 1.082 -ax-ay 450.700 1.317 -az-bb 378.600 1.398 -az-bk 378.600 1.398 -bb-bc 378.600 1.398 -bb-bx 395.700 1.086 -bc-bd 378.600 1.398 -bc-by 395.700 1.086 -bd-bf 308.200 1.456 -bd-bj 378.600 1.398 -bf-bg 450.700 1.317 -bf-bz 403.900 1.082 -bg-bh 302.400 1.354 -bh-bj 349.500 1.384 -bh-cb 535.100 1.010 -bj-bk 378.600 1.398 -bk-ci 395.700 1.086 -bl-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bp 48.700 119.880 -ad-bl-ai 68.800 120.020 -ad-bl-cj 48.700 119.880 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bq 48.700 119.880 -af-ae-bp 48.700 119.880 -af-ah-ai 68.800 120.020 -af-ah-bs 48.700 119.880 -ah-af-bq 48.700 119.880 -ah-ai-aj 86.200 120.950 -ah-ai-bl 68.800 120.020 -ai-ah-bs 48.700 119.880 -ai-aj-ak 64.900 129.800 -ai-aj-bt 48.800 116.070 -ai-bl-cj 48.700 119.880 -aj-ai-bl 86.200 120.950 -aj-ak-an 111.700 120.650 -aj-ak-ay 86.000 119.720 -ak-aj-bt 49.300 115.630 -ak-an-ao 73.900 105.490 -ak-ay-aq 86.500 117.770 -ak-ay-ax 90.300 112.560 -an-ak-ay 90.300 112.560 -an-ao-ap 91.100 111.650 -an-ao-az 84.900 120.590 -ao-ap-aq 92.700 106.990 -ao-ap-bu 47.800 128.480 -ao-az-bb 67.100 120.790 -ao-az-bk 67.100 120.790 -ap-ao-az 69.800 113.510 -ap-aq-av 70.500 109.900 -ap-aq-ay 70.500 109.900 -aq-ap-bu 61.500 120.530 -aq-av-aw 92.700 106.990 -aq-av-bv 61.500 120.530 -aq-ay-ax 115.500 112.220 -av-aq-ay 70.500 109.900 -av-aw-ax 91.100 111.650 -av-aw-bw 47.800 128.480 -aw-av-bv 47.800 128.480 -aw-ax-ay 73.900 105.490 -ax-aw-bw 61.700 121.140 -az-bb-bc 68.800 120.020 -az-bb-bx 48.700 119.880 -az-bk-bj 68.800 120.020 -az-bk-ci 48.700 119.880 -bb-az-bk 68.800 120.020 -bb-bc-bd 68.800 120.020 -bb-bc-by 48.700 119.880 -bc-bb-bx 48.700 119.880 -bc-bd-bf 67.100 120.790 -bc-bd-bj 68.800 120.020 -bd-bc-by 48.700 119.880 -bd-bf-bg 85.300 123.240 -bd-bf-bz 45.400 129.250 -bd-bj-bh 87.200 118.340 -bd-bj-bk 68.800 120.020 -bf-bd-bj 67.100 120.790 -bf-bg-bh 93.800 103.820 -bg-bf-bz 64.300 118.470 -bg-bh-bj 85.900 117.850 -bg-bh-cb 61.400 119.550 -bh-bj-bk 87.200 118.340 -bj-bh-cb 47.000 125.540 -bj-bk-ci 48.700 119.880 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-ai-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ay 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ay-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ay-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bl 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-aq-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ay-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ay-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-az-bb 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-az-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-az-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-az-bb 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-az-bk 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ay-ax-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ak-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-ap-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-aq-av-bv 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ao-ap-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bk-bj-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bk-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bz 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-bg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bh-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bj-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cb 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bz 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bd-bf-bz 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cb 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ai-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ai-aj-bt 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-af-ah-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bv-av-aw-bw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-bb-bc-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bp 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -af-ai-ah-bs 1.100000 180.000 2.0 -ah-aj-ai-bl 1.100000 180.000 2.0 -aj-an-ak-ay 1.100000 180.000 2.0 -an-ap-ao-az 1.100000 180.000 2.0 -ao-aq-ap-bu 1.100000 180.000 2.0 -ap-av-aq-ay 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -av-ax-aw-bw 1.100000 180.000 2.0 -ak-aq-ay-ax 1.100000 180.000 2.0 -ao-bb-az-bk 1.100000 180.000 2.0 -az-bc-bb-bx 1.100000 180.000 2.0 -bb-bd-bc-by 1.100000 180.000 2.0 -bc-bf-bd-bj 1.100000 180.000 2.0 -bd-bg-bf-bz 1.100000 180.000 2.0 -bg-bj-bh-cb 1.100000 180.000 2.0 -bd-bh-bj-bk 1.100000 180.000 2.0 -az-bj-bk-ci 1.100000 180.000 2.0 -ad-ai-bl-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.84027 0.15450 -ak 1.86059 0.09880 -an 1.89931 0.09410 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.79919 0.20420 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.89931 0.09410 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.89931 0.09410 -bh 1.79919 0.20420 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 1.47351 0.01610 -bt 0.62100 0.01000 -bu 1.42350 0.01610 -bv 1.42350 0.01610 -bw 1.42350 0.01610 -bx 1.47351 0.01610 -by 1.47351 0.01610 -bz 1.42350 0.01610 -cb 0.62100 0.01000 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265028/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265028/vacuum_stxat.mol2 deleted file mode 100644 index 7cfa5a9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/vacuum_stxat.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -LIG -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -1.951 0.679 12.355 c3 1 LIG 0.066005 - 2 O1 -2.618 -0.297 13.157 os 1 LIG -0.364340 - 3 C2 -1.870 -1.054 14.045 ca 1 LIG 0.267603 - 4 C3 -2.501 -2.082 14.770 ca 1 LIG -0.217918 - 5 C4 -1.754 -2.852 15.659 ca 1 LIG -0.136132 - 6 C5 -0.395 -2.604 15.832 ca 1 LIG -0.221960 - 7 C6 0.232 -1.585 15.126 ca 1 LIG 0.281929 - 8 N1 1.617 -1.365 15.370 nu 1 LIG -0.567557 - 9 C7 2.542 -0.457 14.797 cc 1 LIG 0.447086 - 10 N2 2.172 0.383 13.779 nd 1 LIG -0.555954 - 11 C8 3.110 1.238 13.242 cd 1 LIG 0.211589 - 12 C9 4.397 1.279 13.704 cc 1 LIG -0.116914 - 13 N3 4.738 0.494 14.769 na 1 LIG 0.063638 - 14 C10 5.893 0.389 15.475 cc 1 LIG -0.163298 - 15 C11 5.611 -0.549 16.507 cd 1 LIG 0.031605 - 16 N4 4.400 -1.074 16.361 nd 1 LIG -0.514896 - 17 C12 3.844 -0.392 15.341 cc 1 LIG 0.172649 - 18 C13 2.628 2.138 12.123 ca 1 LIG 0.110803 - 19 C14 3.544 2.628 11.172 ca 1 LIG -0.200676 - 20 C15 3.150 3.455 10.113 ca 1 LIG -0.190319 - 21 C16 1.804 3.811 10.023 ca 1 LIG 0.062210 - 22 C17 0.991 4.605 9.127 cc 1 LIG -0.012730 - 23 N5 -0.250 4.613 9.530 nd 1 LIG -0.400016 - 24 N6 -0.328 3.883 10.629 na 1 LIG -0.020558 - 25 C18 0.892 3.345 10.987 ca 1 LIG 0.069559 - 26 C19 1.263 2.512 12.047 ca 1 LIG -0.254329 - 27 C20 -0.512 -0.812 14.223 ca 1 LIG -0.297884 - 28 H1 -2.647 1.208 11.707 h1 1 LIG 0.054515 - 29 H2 -1.204 0.200 11.732 h1 1 LIG 0.054515 - 30 H3 -1.479 1.417 12.991 h1 1 LIG 0.054515 - 31 H4 -3.546 -2.281 14.647 ha 1 LIG 0.153975 - 32 H5 -2.231 -3.643 16.216 ha 1 LIG 0.148391 - 33 H6 0.171 -3.208 16.538 ha 1 LIG 0.139231 - 34 H7 1.999 -1.929 16.105 hn 1 LIG 0.364462 - 35 H8 5.157 1.944 13.307 h4 1 LIG 0.122593 - 36 H9 6.778 0.975 15.270 h4 1 LIG 0.149675 - 37 H10 6.256 -0.838 17.294 h4 1 LIG 0.149486 - 38 H11 4.585 2.347 11.239 ha 1 LIG 0.139135 - 39 H12 3.869 3.805 9.387 ha 1 LIG 0.145026 - 40 H13 1.304 5.136 8.241 h4 1 LIG 0.151419 - 41 H14 -1.216 3.779 11.096 hn 1 LIG 0.285330 - 42 H15 0.564 2.175 12.773 ha 1 LIG 0.152478 - 43 H16 -0.060 -0.030 13.658 ha 1 LIG 0.186062 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 33 1 - 14 7 8 1 - 15 7 27 2 - 16 8 9 1 - 17 8 34 1 - 18 9 10 2 - 19 9 17 1 - 20 10 11 1 - 21 11 12 2 - 22 11 18 1 - 23 12 13 1 - 24 12 35 1 - 25 13 14 1 - 26 13 17 1 - 27 14 15 2 - 28 14 36 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 18 19 2 - 33 18 26 1 - 34 19 20 1 - 35 19 38 1 - 36 20 21 2 - 37 20 39 1 - 38 21 22 1 - 39 21 25 1 - 40 22 23 2 - 41 22 40 1 - 42 23 24 1 - 43 24 25 1 - 44 24 41 1 - 45 25 26 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265028/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265028/vacuum_sybyl.mol2 deleted file mode 100644 index b9b0b26..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265028/vacuum_sybyl.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -LIG -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -1.951 0.679 12.355 C.aa 1 LIG 0.066005 - 2 O1 -2.618 -0.297 13.157 O.ab 1 LIG -0.364340 - 3 C2 -1.870 -1.054 14.045 C.ad 1 LIG 0.267603 - 4 C3 -2.501 -2.082 14.770 C.ae 1 LIG -0.217918 - 5 C4 -1.754 -2.852 15.659 C.af 1 LIG -0.136132 - 6 C5 -0.395 -2.604 15.832 C.ah 1 LIG -0.221960 - 7 C6 0.232 -1.585 15.126 C.ai 1 LIG 0.281929 - 8 N1 1.617 -1.365 15.370 N.aj 1 LIG -0.567557 - 9 C7 2.542 -0.457 14.797 C.ak 1 LIG 0.447086 - 10 N2 2.172 0.383 13.779 N.an 1 LIG -0.555954 - 11 C8 3.110 1.238 13.242 C.ao 1 LIG 0.211589 - 12 C9 4.397 1.279 13.704 C.ap 1 LIG -0.116914 - 13 N3 4.738 0.494 14.769 N.aq 1 LIG 0.063638 - 14 C10 5.893 0.389 15.475 C.av 1 LIG -0.163298 - 15 C11 5.611 -0.549 16.507 C.aw 1 LIG 0.031605 - 16 N4 4.400 -1.074 16.361 N.ax 1 LIG -0.514896 - 17 C12 3.844 -0.392 15.341 C.ay 1 LIG 0.172649 - 18 C13 2.628 2.138 12.123 C.az 1 LIG 0.110803 - 19 C14 3.544 2.628 11.172 C.bb 1 LIG -0.200676 - 20 C15 3.150 3.455 10.113 C.bc 1 LIG -0.190319 - 21 C16 1.804 3.811 10.023 C.bd 1 LIG 0.062210 - 22 C17 0.991 4.605 9.127 C.bf 1 LIG -0.012730 - 23 N5 -0.250 4.613 9.530 N.bg 1 LIG -0.400016 - 24 N6 -0.328 3.883 10.629 N.bh 1 LIG -0.020558 - 25 C18 0.892 3.345 10.987 C.bj 1 LIG 0.069559 - 26 C19 1.263 2.512 12.047 C.bk 1 LIG -0.254329 - 27 C20 -0.512 -0.812 14.223 C.bl 1 LIG -0.297884 - 28 H1 -2.647 1.208 11.707 H.bm 1 LIG 0.054515 - 29 H2 -1.204 0.200 11.732 H.bn 1 LIG 0.054515 - 30 H3 -1.479 1.417 12.991 H.bo 1 LIG 0.054515 - 31 H4 -3.546 -2.281 14.647 H.bp 1 LIG 0.153975 - 32 H5 -2.231 -3.643 16.216 H.bq 1 LIG 0.148391 - 33 H6 0.171 -3.208 16.538 H.bs 1 LIG 0.139231 - 34 H7 1.999 -1.929 16.105 H.bt 1 LIG 0.364462 - 35 H8 5.157 1.944 13.307 H.bu 1 LIG 0.122593 - 36 H9 6.778 0.975 15.270 H.bv 1 LIG 0.149675 - 37 H10 6.256 -0.838 17.294 H.bw 1 LIG 0.149486 - 38 H11 4.585 2.347 11.239 H.bx 1 LIG 0.139135 - 39 H12 3.869 3.805 9.387 H.by 1 LIG 0.145026 - 40 H13 1.304 5.136 8.241 H.bz 1 LIG 0.151419 - 41 H14 -1.216 3.779 11.096 H.cb 1 LIG 0.285330 - 42 H15 0.564 2.175 12.773 H.ci 1 LIG 0.152478 - 43 H16 -0.060 -0.030 13.658 H.cj 1 LIG 0.186062 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 33 1 - 14 7 8 1 - 15 7 27 2 - 16 8 9 1 - 17 8 34 1 - 18 9 10 2 - 19 9 17 1 - 20 10 11 1 - 21 11 12 2 - 22 11 18 1 - 23 12 13 1 - 24 12 35 1 - 25 13 14 1 - 26 13 17 1 - 27 14 15 2 - 28 14 36 1 - 29 15 16 1 - 30 15 37 1 - 31 16 17 2 - 32 18 19 2 - 33 18 26 1 - 34 19 20 1 - 35 19 38 1 - 36 20 21 2 - 37 20 39 1 - 38 21 22 1 - 39 21 25 1 - 40 22 23 2 - 41 22 40 1 - 42 23 24 1 - 43 24 25 1 - 44 24 41 1 - 45 25 26 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265029/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265029/L1.frcmod deleted file mode 100644 index 6e3bada..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/L1.frcmod +++ /dev/null @@ -1,352 +0,0 @@ -Force Field parameters of CTXPQDLOLDSBCV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-bq 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bs 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bt 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bu 403.900 1.082 -av-aw 369.100 1.369 -av-bv 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-bw 395.700 1.086 -bb-bc 378.600 1.398 -bb-bx 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-by 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-bz 535.100 1.010 -bh-bj 378.600 1.398 -bj-cb 395.700 1.086 -bk-bl 378.600 1.398 -bk-ci 395.700 1.086 -bl-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bp 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-cj 48.700 119.880 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bq 48.700 119.880 -af-ae-bp 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bq 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bs 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ci 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bs 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bt 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bt 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bu 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bv 47.800 128.480 -av-aq-bu 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bv 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bw 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cb 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bx 48.700 119.880 -bb-az-bw 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bx 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-by 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-by 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-bz 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-bz 47.000 125.540 -bh-bj-cb 48.700 119.880 -bk-bl-cj 48.700 119.880 -bl-bk-ci 48.700 119.880 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bz 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bz 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bk-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bp 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bt 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-bw 1.100000 180.000 2.0 -az-bc-bb-bx 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-by 1.100000 180.000 2.0 -bf-bh-bg-bz 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cb 1.100000 180.000 2.0 -ah-bl-bk-ci 1.100000 180.000 2.0 -ad-bk-bl-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.42350 0.01610 -bu 1.42350 0.01610 -bv 1.42350 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 0.62100 0.01000 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265029/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265029/L1.mol2 deleted file mode 100644 index 80cd641..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/L1.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -L1 -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.251 -3.101 13.563 aa 1 L1 0.068235 - 2 O1 -3.867 -2.330 14.690 ab 1 L1 -0.368555 - 3 C2 -2.517 -2.096 14.807 ad 1 L1 0.257741 - 4 C3 -1.917 -1.070 14.063 ae 1 L1 -0.212970 - 5 C4 -0.549 -0.810 14.207 af 1 L1 -0.211230 - 6 C5 0.220 -1.587 15.093 ah 1 L1 0.272623 - 7 N1 1.608 -1.373 15.323 ai 1 L1 -0.569644 - 8 C6 2.532 -0.436 14.776 aj 1 L1 0.446354 - 9 N2 2.166 0.386 13.747 ak 1 L1 -0.556688 - 10 C7 3.099 1.236 13.224 an 1 L1 0.211869 - 11 C8 4.409 1.280 13.702 ao 1 L1 -0.117546 - 12 N3 4.745 0.489 14.757 ap 1 L1 0.063012 - 13 C9 5.896 0.378 15.479 aq 1 L1 -0.163696 - 14 C10 5.596 -0.529 16.507 av 1 L1 0.031156 - 15 N4 4.387 -1.058 16.353 aw 1 L1 -0.516212 - 16 C11 3.835 -0.386 15.331 ax 1 L1 0.172590 - 17 C12 2.626 2.155 12.119 ay 1 L1 0.110828 - 18 C13 3.544 2.638 11.164 az 1 L1 -0.200912 - 19 C14 3.147 3.459 10.111 bb 1 L1 -0.190814 - 20 C15 1.803 3.814 10.016 bc 1 L1 0.061996 - 21 C16 0.993 4.600 9.120 bd 1 L1 -0.012646 - 22 N5 -0.243 4.614 9.516 bf 1 L1 -0.402152 - 23 N6 -0.335 3.886 10.625 bg 1 L1 -0.020053 - 24 C17 0.881 3.348 10.992 bh 1 L1 0.070978 - 25 C18 1.264 2.524 12.047 bj 1 L1 -0.253337 - 26 C19 -0.396 -2.616 15.813 bk 1 L1 -0.211230 - 27 C20 -1.750 -2.868 15.675 bl 1 L1 -0.212970 - 28 H1 -5.330 -3.247 13.583 bm 1 L1 0.053312 - 29 H2 -3.785 -4.087 13.564 bn 1 L1 0.053312 - 30 H3 -4.003 -2.588 12.635 bo 1 L1 0.053312 - 31 H4 -2.517 -0.478 13.383 bp 1 L1 0.152975 - 32 H5 -0.106 -0.020 13.643 bq 1 L1 0.165183 - 33 H6 2.002 -1.971 16.033 bs 1 L1 0.363241 - 34 H7 5.164 1.959 13.328 bt 1 L1 0.122301 - 35 H8 6.769 0.970 15.272 bu 1 L1 0.148827 - 36 H9 6.250 -0.791 17.318 bv 1 L1 0.148458 - 37 H10 4.590 2.344 11.239 bw 1 L1 0.137979 - 38 H11 3.857 3.802 9.395 bx 1 L1 0.143566 - 39 H12 1.299 5.123 8.249 by 1 L1 0.150015 - 40 H13 -1.224 3.784 11.091 bz 1 L1 0.284422 - 41 H14 0.564 2.192 12.779 cb 1 L1 0.158211 - 42 H15 0.189 -3.216 16.500 ci 1 L1 0.165183 - 43 H16 -2.205 -3.657 16.250 cj 1 L1 0.152975 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 33 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 34 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 35 1 - 27 14 15 1 - 28 14 36 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 37 1 - 34 19 20 2 - 35 19 38 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 39 1 - 40 22 23 1 - 41 23 24 1 - 42 23 40 1 - 43 24 25 2 - 44 25 41 1 - 45 26 27 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265029/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265029/L2.frcmod deleted file mode 100644 index 6e3bada..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/L2.frcmod +++ /dev/null @@ -1,352 +0,0 @@ -Force Field parameters of CTXPQDLOLDSBCV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-bq 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bs 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bt 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bu 403.900 1.082 -av-aw 369.100 1.369 -av-bv 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-bw 395.700 1.086 -bb-bc 378.600 1.398 -bb-bx 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-by 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-bz 535.100 1.010 -bh-bj 378.600 1.398 -bj-cb 395.700 1.086 -bk-bl 378.600 1.398 -bk-ci 395.700 1.086 -bl-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bp 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-cj 48.700 119.880 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bq 48.700 119.880 -af-ae-bp 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bq 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bs 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ci 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bs 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bt 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bt 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bu 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bv 47.800 128.480 -av-aq-bu 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bv 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bw 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cb 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bx 48.700 119.880 -bb-az-bw 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bx 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-by 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-by 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-bz 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-bz 47.000 125.540 -bh-bj-cb 48.700 119.880 -bk-bl-cj 48.700 119.880 -bl-bk-ci 48.700 119.880 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bz 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bz 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bk-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bp 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bt 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-bw 1.100000 180.000 2.0 -az-bc-bb-bx 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-by 1.100000 180.000 2.0 -bf-bh-bg-bz 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cb 1.100000 180.000 2.0 -ah-bl-bk-ci 1.100000 180.000 2.0 -ad-bk-bl-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.42350 0.01610 -bu 1.42350 0.01610 -bv 1.42350 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 0.62100 0.01000 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265029/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265029/L2.mol2 deleted file mode 100644 index 25dd721..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/L2.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -L2 -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.251 -3.101 13.563 aa 1 L2 0.068235 - 2 O1 -3.867 -2.330 14.690 ab 1 L2 -0.368555 - 3 C2 -2.517 -2.096 14.807 ad 1 L2 0.257741 - 4 C3 -1.917 -1.070 14.063 ae 1 L2 -0.212970 - 5 C4 -0.549 -0.810 14.207 af 1 L2 -0.211230 - 6 C5 0.220 -1.587 15.093 ah 1 L2 0.272623 - 7 N1 1.608 -1.373 15.323 ai 1 L2 -0.569644 - 8 C6 2.532 -0.436 14.776 aj 1 L2 0.446354 - 9 N2 2.166 0.386 13.747 ak 1 L2 -0.556688 - 10 C7 3.099 1.236 13.224 an 1 L2 0.211869 - 11 C8 4.409 1.280 13.702 ao 1 L2 -0.117546 - 12 N3 4.745 0.489 14.757 ap 1 L2 0.063012 - 13 C9 5.896 0.378 15.479 aq 1 L2 -0.163696 - 14 C10 5.596 -0.529 16.507 av 1 L2 0.031156 - 15 N4 4.387 -1.058 16.353 aw 1 L2 -0.516212 - 16 C11 3.835 -0.386 15.331 ax 1 L2 0.172590 - 17 C12 2.626 2.155 12.119 ay 1 L2 0.110828 - 18 C13 3.544 2.638 11.164 az 1 L2 -0.200912 - 19 C14 3.147 3.459 10.111 bb 1 L2 -0.190814 - 20 C15 1.803 3.814 10.016 bc 1 L2 0.061996 - 21 C16 0.993 4.600 9.120 bd 1 L2 -0.012646 - 22 N5 -0.243 4.614 9.516 bf 1 L2 -0.402152 - 23 N6 -0.335 3.886 10.625 bg 1 L2 -0.020053 - 24 C17 0.881 3.348 10.992 bh 1 L2 0.070978 - 25 C18 1.264 2.524 12.047 bj 1 L2 -0.253337 - 26 C19 -0.396 -2.616 15.813 bk 1 L2 -0.211230 - 27 C20 -1.750 -2.868 15.675 bl 1 L2 -0.212970 - 28 H1 -5.330 -3.247 13.583 bm 1 L2 0.053312 - 29 H2 -3.785 -4.087 13.564 bn 1 L2 0.053312 - 30 H3 -4.003 -2.588 12.635 bo 1 L2 0.053312 - 31 H4 -2.517 -0.478 13.383 bp 1 L2 0.152975 - 32 H5 -0.106 -0.020 13.643 bq 1 L2 0.165183 - 33 H6 2.002 -1.971 16.033 bs 1 L2 0.363241 - 34 H7 5.164 1.959 13.328 bt 1 L2 0.122301 - 35 H8 6.769 0.970 15.272 bu 1 L2 0.148827 - 36 H9 6.250 -0.791 17.318 bv 1 L2 0.148458 - 37 H10 4.590 2.344 11.239 bw 1 L2 0.137979 - 38 H11 3.857 3.802 9.395 bx 1 L2 0.143566 - 39 H12 1.299 5.123 8.249 by 1 L2 0.150015 - 40 H13 -1.224 3.784 11.091 bz 1 L2 0.284422 - 41 H14 0.564 2.192 12.779 cb 1 L2 0.158211 - 42 H15 0.189 -3.216 16.500 ci 1 L2 0.165183 - 43 H16 -2.205 -3.657 16.250 cj 1 L2 0.152975 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 33 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 34 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 35 1 - 27 14 15 1 - 28 14 36 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 37 1 - 34 19 20 2 - 35 19 38 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 39 1 - 40 22 23 1 - 41 23 24 1 - 42 23 40 1 - 43 24 25 2 - 44 25 41 1 - 45 26 27 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265029/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265029/leaprc_header deleted file mode 100644 index c8dba5b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/leaprc_header +++ /dev/null @@ -1,46 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "C" "sp2" } - { "ai" "N" "sp3" } - { "aj" "C" "sp2" } - { "ak" "N" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "N" "sp2" } - { "bg" "N" "sp3" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "H" "sp3" } - { "bn" "H" "sp3" } - { "bo" "H" "sp3" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265029/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265029/ligand.ac deleted file mode 100644 index 74867c0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/ligand.ac +++ /dev/null @@ -1,92 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H16 C20 N6 O1 -ATOM 1 C1 MOL 1 -4.251 -3.101 13.563 0.000000 c3 -ATOM 2 O1 MOL 1 -3.867 -2.330 14.690 0.000000 os -ATOM 3 C2 MOL 1 -2.517 -2.096 14.807 0.000000 ca -ATOM 4 C3 MOL 1 -1.917 -1.070 14.063 0.000000 ca -ATOM 5 C4 MOL 1 -0.549 -0.810 14.207 0.000000 ca -ATOM 6 C5 MOL 1 0.220 -1.587 15.093 0.000000 ca -ATOM 7 N1 MOL 1 1.608 -1.373 15.323 0.000000 nu -ATOM 8 C6 MOL 1 2.532 -0.436 14.776 0.000000 cc -ATOM 9 N2 MOL 1 2.166 0.386 13.747 0.000000 nd -ATOM 10 C7 MOL 1 3.099 1.236 13.224 0.000000 cd -ATOM 11 C8 MOL 1 4.409 1.280 13.702 0.000000 cc -ATOM 12 N3 MOL 1 4.745 0.489 14.757 0.000000 na -ATOM 13 C9 MOL 1 5.896 0.378 15.479 0.000000 cc -ATOM 14 C10 MOL 1 5.596 -0.529 16.507 0.000000 cd -ATOM 15 N4 MOL 1 4.387 -1.058 16.353 0.000000 nd -ATOM 16 C11 MOL 1 3.835 -0.386 15.331 0.000000 cc -ATOM 17 C12 MOL 1 2.626 2.155 12.119 0.000000 ca -ATOM 18 C13 MOL 1 3.544 2.638 11.164 0.000000 ca -ATOM 19 C14 MOL 1 3.147 3.459 10.111 0.000000 ca -ATOM 20 C15 MOL 1 1.803 3.814 10.016 0.000000 ca -ATOM 21 C16 MOL 1 0.993 4.600 9.120 0.000000 cc -ATOM 22 N5 MOL 1 -0.243 4.614 9.516 0.000000 nd -ATOM 23 N6 MOL 1 -0.335 3.886 10.625 0.000000 na -ATOM 24 C17 MOL 1 0.881 3.348 10.992 0.000000 ca -ATOM 25 C18 MOL 1 1.264 2.524 12.047 0.000000 ca -ATOM 26 C19 MOL 1 -0.396 -2.616 15.813 0.000000 ca -ATOM 27 C20 MOL 1 -1.750 -2.868 15.675 0.000000 ca -ATOM 28 H1 MOL 1 -5.330 -3.247 13.583 0.000000 h1 -ATOM 29 H2 MOL 1 -3.785 -4.087 13.564 0.000000 h1 -ATOM 30 H3 MOL 1 -4.003 -2.588 12.635 0.000000 h1 -ATOM 31 H4 MOL 1 -2.517 -0.478 13.383 0.000000 ha -ATOM 32 H5 MOL 1 -0.106 -0.020 13.643 0.000000 ha -ATOM 33 H6 MOL 1 2.002 -1.971 16.033 0.000000 hn -ATOM 34 H7 MOL 1 5.164 1.959 13.328 0.000000 h4 -ATOM 35 H8 MOL 1 6.769 0.970 15.272 0.000000 h4 -ATOM 36 H9 MOL 1 6.250 -0.791 17.318 0.000000 h4 -ATOM 37 H10 MOL 1 4.590 2.344 11.239 0.000000 ha -ATOM 38 H11 MOL 1 3.857 3.802 9.395 0.000000 ha -ATOM 39 H12 MOL 1 1.299 5.123 8.249 0.000000 h4 -ATOM 40 H13 MOL 1 -1.224 3.784 11.091 0.000000 hn -ATOM 41 H14 MOL 1 0.564 2.192 12.779 0.000000 ha -ATOM 42 H15 MOL 1 0.189 -3.216 16.500 0.000000 ha -ATOM 43 H16 MOL 1 -2.205 -3.657 16.250 0.000000 ha -BOND 1 1 2 1 C1 O1 -BOND 2 1 28 1 C1 H1 -BOND 3 1 29 1 C1 H2 -BOND 4 1 30 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 31 1 C3 H4 -BOND 10 5 6 7 C4 C5 -BOND 11 5 32 1 C4 H5 -BOND 12 6 7 1 C5 N1 -BOND 13 6 26 8 C5 C19 -BOND 14 7 8 1 N1 C6 -BOND 15 7 33 1 N1 H6 -BOND 16 8 9 8 C6 N2 -BOND 17 8 16 7 C6 C11 -BOND 18 9 10 7 N2 C7 -BOND 19 10 11 8 C7 C8 -BOND 20 10 17 1 C7 C12 -BOND 21 11 12 7 C8 N3 -BOND 22 11 34 1 C8 H7 -BOND 23 12 13 1 N3 C9 -BOND 24 12 16 7 N3 C11 -BOND 25 13 14 2 C9 C10 -BOND 26 13 35 1 C9 H8 -BOND 27 14 15 1 C10 N4 -BOND 28 14 36 1 C10 H9 -BOND 29 15 16 2 N4 C11 -BOND 30 17 18 7 C12 C13 -BOND 31 17 25 8 C12 C18 -BOND 32 18 19 8 C13 C14 -BOND 33 18 37 1 C13 H10 -BOND 34 19 20 7 C14 C15 -BOND 35 19 38 1 C14 H11 -BOND 36 20 21 1 C15 C16 -BOND 37 20 24 8 C15 C17 -BOND 38 21 22 2 C16 N5 -BOND 39 21 39 1 C16 H12 -BOND 40 22 23 1 N5 N6 -BOND 41 23 24 1 N6 C17 -BOND 42 23 40 1 N6 H13 -BOND 43 24 25 7 C17 C18 -BOND 44 25 41 1 C18 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 42 1 C19 H15 -BOND 47 27 43 1 C20 H16 diff --git a/atm/syk/input/forcefield/CHEMBL3265029/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265029/ligand.stxff deleted file mode 100644 index 6e835bc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/ligand.stxff +++ /dev/null @@ -1,150 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265029/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265029/vacuum.frcmod deleted file mode 100644 index 6e3bada..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/vacuum.frcmod +++ /dev/null @@ -1,352 +0,0 @@ -Force Field parameters of CTXPQDLOLDSBCV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-bq 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bs 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bt 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bu 403.900 1.082 -av-aw 369.100 1.369 -av-bv 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-bw 395.700 1.086 -bb-bc 378.600 1.398 -bb-bx 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-by 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-bz 535.100 1.010 -bh-bj 378.600 1.398 -bj-cb 395.700 1.086 -bk-bl 378.600 1.398 -bk-ci 395.700 1.086 -bl-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bp 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-cj 48.700 119.880 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bq 48.700 119.880 -af-ae-bp 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bq 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bs 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ci 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bs 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bt 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bt 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bu 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bv 47.800 128.480 -av-aq-bu 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bv 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bw 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cb 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bx 48.700 119.880 -bb-az-bw 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bx 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-by 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-by 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-bz 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-bz 47.000 125.540 -bh-bj-cb 48.700 119.880 -bk-bl-cj 48.700 119.880 -bl-bk-ci 48.700 119.880 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bz 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bz 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bk-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bp 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bt 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-bw 1.100000 180.000 2.0 -az-bc-bb-bx 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-by 1.100000 180.000 2.0 -bf-bh-bg-bz 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cb 1.100000 180.000 2.0 -ah-bl-bk-ci 1.100000 180.000 2.0 -ad-bk-bl-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.42350 0.01610 -bu 1.42350 0.01610 -bv 1.42350 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 0.62100 0.01000 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265029/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265029/vacuum.mol2 deleted file mode 100644 index ec0b616..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/vacuum.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -LIG -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.251 -3.101 13.563 aa 1 LIG 0.068235 - 2 O1 -3.867 -2.330 14.690 ab 1 LIG -0.368555 - 3 C2 -2.517 -2.096 14.807 ad 1 LIG 0.257741 - 4 C3 -1.917 -1.070 14.063 ae 1 LIG -0.212970 - 5 C4 -0.549 -0.810 14.207 af 1 LIG -0.211230 - 6 C5 0.220 -1.587 15.093 ah 1 LIG 0.272623 - 7 N1 1.608 -1.373 15.323 ai 1 LIG -0.569644 - 8 C6 2.532 -0.436 14.776 aj 1 LIG 0.446354 - 9 N2 2.166 0.386 13.747 ak 1 LIG -0.556688 - 10 C7 3.099 1.236 13.224 an 1 LIG 0.211869 - 11 C8 4.409 1.280 13.702 ao 1 LIG -0.117546 - 12 N3 4.745 0.489 14.757 ap 1 LIG 0.063012 - 13 C9 5.896 0.378 15.479 aq 1 LIG -0.163696 - 14 C10 5.596 -0.529 16.507 av 1 LIG 0.031156 - 15 N4 4.387 -1.058 16.353 aw 1 LIG -0.516212 - 16 C11 3.835 -0.386 15.331 ax 1 LIG 0.172590 - 17 C12 2.626 2.155 12.119 ay 1 LIG 0.110828 - 18 C13 3.544 2.638 11.164 az 1 LIG -0.200912 - 19 C14 3.147 3.459 10.111 bb 1 LIG -0.190814 - 20 C15 1.803 3.814 10.016 bc 1 LIG 0.061996 - 21 C16 0.993 4.600 9.120 bd 1 LIG -0.012646 - 22 N5 -0.243 4.614 9.516 bf 1 LIG -0.402152 - 23 N6 -0.335 3.886 10.625 bg 1 LIG -0.020053 - 24 C17 0.881 3.348 10.992 bh 1 LIG 0.070978 - 25 C18 1.264 2.524 12.047 bj 1 LIG -0.253337 - 26 C19 -0.396 -2.616 15.813 bk 1 LIG -0.211230 - 27 C20 -1.750 -2.868 15.675 bl 1 LIG -0.212970 - 28 H1 -5.330 -3.247 13.583 bm 1 LIG 0.053312 - 29 H2 -3.785 -4.087 13.564 bn 1 LIG 0.053312 - 30 H3 -4.003 -2.588 12.635 bo 1 LIG 0.053312 - 31 H4 -2.517 -0.478 13.383 bp 1 LIG 0.152975 - 32 H5 -0.106 -0.020 13.643 bq 1 LIG 0.165183 - 33 H6 2.002 -1.971 16.033 bs 1 LIG 0.363241 - 34 H7 5.164 1.959 13.328 bt 1 LIG 0.122301 - 35 H8 6.769 0.970 15.272 bu 1 LIG 0.148827 - 36 H9 6.250 -0.791 17.318 bv 1 LIG 0.148458 - 37 H10 4.590 2.344 11.239 bw 1 LIG 0.137979 - 38 H11 3.857 3.802 9.395 bx 1 LIG 0.143566 - 39 H12 1.299 5.123 8.249 by 1 LIG 0.150015 - 40 H13 -1.224 3.784 11.091 bz 1 LIG 0.284422 - 41 H14 0.564 2.192 12.779 cb 1 LIG 0.158211 - 42 H15 0.189 -3.216 16.500 ci 1 LIG 0.165183 - 43 H16 -2.205 -3.657 16.250 cj 1 LIG 0.152975 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 33 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 34 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 35 1 - 27 14 15 1 - 28 14 36 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 37 1 - 34 19 20 2 - 35 19 38 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 39 1 - 40 22 23 1 - 41 23 24 1 - 42 23 40 1 - 43 24 25 2 - 44 25 41 1 - 45 26 27 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265029/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265029/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265029/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265029/vacuum_gaff.frcmod deleted file mode 100644 index 6e3bada..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/vacuum_gaff.frcmod +++ /dev/null @@ -1,352 +0,0 @@ -Force Field parameters of CTXPQDLOLDSBCV-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 12.011 -ai 14.007 -aj 12.011 -ak 14.007 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 12.011 -bf 14.007 -bg 14.007 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 1.008 -bn 1.008 -bo 1.008 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bm 375.900 1.097 -aa-bn 375.900 1.097 -aa-bo 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bp 395.700 1.086 -af-ah 378.600 1.398 -af-bq 395.700 1.086 -ah-ai 347.100 1.386 -ah-bk 378.600 1.398 -ai-aj 363.500 1.373 -ai-bs 529.500 1.012 -aj-ak 450.700 1.317 -aj-ax 340.200 1.428 -ak-an 369.100 1.369 -an-ao 416.100 1.373 -an-ay 308.200 1.456 -ao-ap 354.500 1.380 -ao-bt 403.900 1.082 -ap-aq 354.500 1.380 -ap-ax 354.500 1.380 -aq-av 416.100 1.373 -aq-bu 403.900 1.082 -av-aw 369.100 1.369 -av-bv 403.900 1.082 -aw-ax 450.700 1.317 -ay-az 378.600 1.398 -ay-bj 378.600 1.398 -az-bb 378.600 1.398 -az-bw 395.700 1.086 -bb-bc 378.600 1.398 -bb-bx 395.700 1.086 -bc-bd 308.200 1.456 -bc-bh 378.600 1.398 -bd-bf 450.700 1.317 -bd-by 403.900 1.082 -bf-bg 302.400 1.354 -bg-bh 349.500 1.384 -bg-bz 535.100 1.010 -bh-bj 378.600 1.398 -bj-cb 395.700 1.086 -bk-bl 378.600 1.398 -bk-ci 395.700 1.086 -bl-cj 395.700 1.086 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bm 62.400 109.780 -ab-aa-bn 62.400 109.780 -ab-aa-bo 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bp 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-cj 48.700 119.880 -ae-ad-bl 68.800 120.020 -ae-af-ah 68.800 120.020 -ae-af-bq 48.700 119.880 -af-ae-bp 48.700 119.880 -af-ah-ai 86.200 120.950 -af-ah-bk 68.800 120.020 -ah-af-bq 48.700 119.880 -ah-ai-aj 64.900 129.800 -ah-ai-bs 48.800 116.070 -ah-bk-bl 68.800 120.020 -ah-bk-ci 48.700 119.880 -ai-ah-bk 86.200 120.950 -ai-aj-ak 111.700 120.650 -ai-aj-ax 86.000 119.720 -aj-ai-bs 49.300 115.630 -aj-ak-an 73.900 105.490 -aj-ax-ap 86.500 117.770 -aj-ax-aw 90.300 112.560 -ak-aj-ax 90.300 112.560 -ak-an-ao 91.100 111.650 -ak-an-ay 84.900 120.590 -an-ao-ap 92.700 106.990 -an-ao-bt 47.800 128.480 -an-ay-az 67.100 120.790 -an-ay-bj 67.100 120.790 -ao-an-ay 69.800 113.510 -ao-ap-aq 70.500 109.900 -ao-ap-ax 70.500 109.900 -ap-ao-bt 61.500 120.530 -ap-aq-av 92.700 106.990 -ap-aq-bu 61.500 120.530 -ap-ax-aw 115.500 112.220 -aq-ap-ax 70.500 109.900 -aq-av-aw 91.100 111.650 -aq-av-bv 47.800 128.480 -av-aq-bu 47.800 128.480 -av-aw-ax 73.900 105.490 -aw-av-bv 61.700 121.140 -ay-az-bb 68.800 120.020 -ay-az-bw 48.700 119.880 -ay-bj-bh 68.800 120.020 -ay-bj-cb 48.700 119.880 -az-ay-bj 68.800 120.020 -az-bb-bc 68.800 120.020 -az-bb-bx 48.700 119.880 -bb-az-bw 48.700 119.880 -bb-bc-bd 67.100 120.790 -bb-bc-bh 68.800 120.020 -bc-bb-bx 48.700 119.880 -bc-bd-bf 85.300 123.240 -bc-bd-by 45.400 129.250 -bc-bh-bg 87.200 118.340 -bc-bh-bj 68.800 120.020 -bd-bc-bh 67.100 120.790 -bd-bf-bg 93.800 103.820 -bf-bd-by 64.300 118.470 -bf-bg-bh 85.900 117.850 -bf-bg-bz 61.400 119.550 -bg-bh-bj 87.200 118.340 -bh-bg-bz 47.000 125.540 -bh-bj-cb 48.700 119.880 -bk-bl-cj 48.700 119.880 -bl-bk-ci 48.700 119.880 -bm-aa-bn 38.800 108.460 -bm-aa-bo 38.800 108.460 -bn-aa-bo 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bm 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bn 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bo 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ax 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bk-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bk-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bk 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-ao 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ax-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-az 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ay-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ay-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-az 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ay-bj 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ax-aw-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bu 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aj-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-ao-bt 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ap-aq-bu 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bv 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-an-ao-bt 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bj-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bf 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bg-bz 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bh-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bz 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-by 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bc-bd-by 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-ay-az-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bz 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-ah-ai-bs 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ae-af-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bu-aq-av-bv 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bw-az-bb-bx 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-bk-bl-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bp 1.100000 180.000 2.0 -ae-ah-af-bq 1.100000 180.000 2.0 -af-ai-ah-bk 1.100000 180.000 2.0 -ai-ak-aj-ax 1.100000 180.000 2.0 -ak-ao-an-ay 1.100000 180.000 2.0 -an-ap-ao-bt 1.100000 180.000 2.0 -ao-aq-ap-ax 1.100000 180.000 2.0 -ap-av-aq-bu 1.100000 180.000 2.0 -aq-aw-av-bv 1.100000 180.000 2.0 -aj-ap-ax-aw 1.100000 180.000 2.0 -an-az-ay-bj 1.100000 180.000 2.0 -ay-bb-az-bw 1.100000 180.000 2.0 -az-bc-bb-bx 1.100000 180.000 2.0 -bb-bd-bc-bh 1.100000 180.000 2.0 -bc-bf-bd-by 1.100000 180.000 2.0 -bf-bh-bg-bz 1.100000 180.000 2.0 -bc-bg-bh-bj 1.100000 180.000 2.0 -ay-bh-bj-cb 1.100000 180.000 2.0 -ah-bl-bk-ci 1.100000 180.000 2.0 -ad-bk-bl-cj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.86059 0.09880 -ai 1.84027 0.15450 -aj 1.86059 0.09880 -ak 1.89931 0.09410 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.79919 0.20420 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.89931 0.09410 -bg 1.79919 0.20420 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.35930 0.02080 -bn 1.35930 0.02080 -bo 1.35930 0.02080 -bp 1.47351 0.01610 -bq 1.47351 0.01610 -bs 0.62100 0.01000 -bt 1.42350 0.01610 -bu 1.42350 0.01610 -bv 1.42350 0.01610 -bw 1.47351 0.01610 -bx 1.47351 0.01610 -by 1.42350 0.01610 -bz 0.62100 0.01000 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265029/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265029/vacuum_stxat.mol2 deleted file mode 100644 index 82787bd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/vacuum_stxat.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -LIG -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.251 -3.101 13.563 c3 1 LIG 0.068235 - 2 O1 -3.867 -2.330 14.690 os 1 LIG -0.368555 - 3 C2 -2.517 -2.096 14.807 ca 1 LIG 0.257741 - 4 C3 -1.917 -1.070 14.063 ca 1 LIG -0.212970 - 5 C4 -0.549 -0.810 14.207 ca 1 LIG -0.211230 - 6 C5 0.220 -1.587 15.093 ca 1 LIG 0.272623 - 7 N1 1.608 -1.373 15.323 nu 1 LIG -0.569644 - 8 C6 2.532 -0.436 14.776 cc 1 LIG 0.446354 - 9 N2 2.166 0.386 13.747 nd 1 LIG -0.556688 - 10 C7 3.099 1.236 13.224 cd 1 LIG 0.211869 - 11 C8 4.409 1.280 13.702 cc 1 LIG -0.117546 - 12 N3 4.745 0.489 14.757 na 1 LIG 0.063012 - 13 C9 5.896 0.378 15.479 cc 1 LIG -0.163696 - 14 C10 5.596 -0.529 16.507 cd 1 LIG 0.031156 - 15 N4 4.387 -1.058 16.353 nd 1 LIG -0.516212 - 16 C11 3.835 -0.386 15.331 cc 1 LIG 0.172590 - 17 C12 2.626 2.155 12.119 ca 1 LIG 0.110828 - 18 C13 3.544 2.638 11.164 ca 1 LIG -0.200912 - 19 C14 3.147 3.459 10.111 ca 1 LIG -0.190814 - 20 C15 1.803 3.814 10.016 ca 1 LIG 0.061996 - 21 C16 0.993 4.600 9.120 cc 1 LIG -0.012646 - 22 N5 -0.243 4.614 9.516 nd 1 LIG -0.402152 - 23 N6 -0.335 3.886 10.625 na 1 LIG -0.020053 - 24 C17 0.881 3.348 10.992 ca 1 LIG 0.070978 - 25 C18 1.264 2.524 12.047 ca 1 LIG -0.253337 - 26 C19 -0.396 -2.616 15.813 ca 1 LIG -0.211230 - 27 C20 -1.750 -2.868 15.675 ca 1 LIG -0.212970 - 28 H1 -5.330 -3.247 13.583 h1 1 LIG 0.053312 - 29 H2 -3.785 -4.087 13.564 h1 1 LIG 0.053312 - 30 H3 -4.003 -2.588 12.635 h1 1 LIG 0.053312 - 31 H4 -2.517 -0.478 13.383 ha 1 LIG 0.152975 - 32 H5 -0.106 -0.020 13.643 ha 1 LIG 0.165183 - 33 H6 2.002 -1.971 16.033 hn 1 LIG 0.363241 - 34 H7 5.164 1.959 13.328 h4 1 LIG 0.122301 - 35 H8 6.769 0.970 15.272 h4 1 LIG 0.148827 - 36 H9 6.250 -0.791 17.318 h4 1 LIG 0.148458 - 37 H10 4.590 2.344 11.239 ha 1 LIG 0.137979 - 38 H11 3.857 3.802 9.395 ha 1 LIG 0.143566 - 39 H12 1.299 5.123 8.249 h4 1 LIG 0.150015 - 40 H13 -1.224 3.784 11.091 hn 1 LIG 0.284422 - 41 H14 0.564 2.192 12.779 ha 1 LIG 0.158211 - 42 H15 0.189 -3.216 16.500 ha 1 LIG 0.165183 - 43 H16 -2.205 -3.657 16.250 ha 1 LIG 0.152975 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 33 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 34 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 35 1 - 27 14 15 1 - 28 14 36 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 37 1 - 34 19 20 2 - 35 19 38 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 39 1 - 40 22 23 1 - 41 23 24 1 - 42 23 40 1 - 43 24 25 2 - 44 25 41 1 - 45 26 27 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265029/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265029/vacuum_sybyl.mol2 deleted file mode 100644 index e6a34ea..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265029/vacuum_sybyl.mol2 +++ /dev/null @@ -1,99 +0,0 @@ -@MOLECULE -LIG -43 47 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.251 -3.101 13.563 C.aa 1 LIG 0.068235 - 2 O1 -3.867 -2.330 14.690 O.ab 1 LIG -0.368555 - 3 C2 -2.517 -2.096 14.807 C.ad 1 LIG 0.257741 - 4 C3 -1.917 -1.070 14.063 C.ae 1 LIG -0.212970 - 5 C4 -0.549 -0.810 14.207 C.af 1 LIG -0.211230 - 6 C5 0.220 -1.587 15.093 C.ah 1 LIG 0.272623 - 7 N1 1.608 -1.373 15.323 N.ai 1 LIG -0.569644 - 8 C6 2.532 -0.436 14.776 C.aj 1 LIG 0.446354 - 9 N2 2.166 0.386 13.747 N.ak 1 LIG -0.556688 - 10 C7 3.099 1.236 13.224 C.an 1 LIG 0.211869 - 11 C8 4.409 1.280 13.702 C.ao 1 LIG -0.117546 - 12 N3 4.745 0.489 14.757 N.ap 1 LIG 0.063012 - 13 C9 5.896 0.378 15.479 C.aq 1 LIG -0.163696 - 14 C10 5.596 -0.529 16.507 C.av 1 LIG 0.031156 - 15 N4 4.387 -1.058 16.353 N.aw 1 LIG -0.516212 - 16 C11 3.835 -0.386 15.331 C.ax 1 LIG 0.172590 - 17 C12 2.626 2.155 12.119 C.ay 1 LIG 0.110828 - 18 C13 3.544 2.638 11.164 C.az 1 LIG -0.200912 - 19 C14 3.147 3.459 10.111 C.bb 1 LIG -0.190814 - 20 C15 1.803 3.814 10.016 C.bc 1 LIG 0.061996 - 21 C16 0.993 4.600 9.120 C.bd 1 LIG -0.012646 - 22 N5 -0.243 4.614 9.516 N.bf 1 LIG -0.402152 - 23 N6 -0.335 3.886 10.625 N.bg 1 LIG -0.020053 - 24 C17 0.881 3.348 10.992 C.bh 1 LIG 0.070978 - 25 C18 1.264 2.524 12.047 C.bj 1 LIG -0.253337 - 26 C19 -0.396 -2.616 15.813 C.bk 1 LIG -0.211230 - 27 C20 -1.750 -2.868 15.675 C.bl 1 LIG -0.212970 - 28 H1 -5.330 -3.247 13.583 H.bm 1 LIG 0.053312 - 29 H2 -3.785 -4.087 13.564 H.bn 1 LIG 0.053312 - 30 H3 -4.003 -2.588 12.635 H.bo 1 LIG 0.053312 - 31 H4 -2.517 -0.478 13.383 H.bp 1 LIG 0.152975 - 32 H5 -0.106 -0.020 13.643 H.bq 1 LIG 0.165183 - 33 H6 2.002 -1.971 16.033 H.bs 1 LIG 0.363241 - 34 H7 5.164 1.959 13.328 H.bt 1 LIG 0.122301 - 35 H8 6.769 0.970 15.272 H.bu 1 LIG 0.148827 - 36 H9 6.250 -0.791 17.318 H.bv 1 LIG 0.148458 - 37 H10 4.590 2.344 11.239 H.bw 1 LIG 0.137979 - 38 H11 3.857 3.802 9.395 H.bx 1 LIG 0.143566 - 39 H12 1.299 5.123 8.249 H.by 1 LIG 0.150015 - 40 H13 -1.224 3.784 11.091 H.bz 1 LIG 0.284422 - 41 H14 0.564 2.192 12.779 H.cb 1 LIG 0.158211 - 42 H15 0.189 -3.216 16.500 H.ci 1 LIG 0.165183 - 43 H16 -2.205 -3.657 16.250 H.cj 1 LIG 0.152975 -@BOND - 1 1 2 1 - 2 1 28 1 - 3 1 29 1 - 4 1 30 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 31 1 - 10 5 6 2 - 11 5 32 1 - 12 6 7 1 - 13 6 26 1 - 14 7 8 1 - 15 7 33 1 - 16 8 9 2 - 17 8 16 1 - 18 9 10 1 - 19 10 11 2 - 20 10 17 1 - 21 11 12 1 - 22 11 34 1 - 23 12 13 1 - 24 12 16 1 - 25 13 14 2 - 26 13 35 1 - 27 14 15 1 - 28 14 36 1 - 29 15 16 2 - 30 17 18 2 - 31 17 25 1 - 32 18 19 1 - 33 18 37 1 - 34 19 20 2 - 35 19 38 1 - 36 20 21 1 - 37 20 24 1 - 38 21 22 2 - 39 21 39 1 - 40 22 23 1 - 41 23 24 1 - 42 23 40 1 - 43 24 25 2 - 44 25 41 1 - 45 26 27 2 - 46 26 42 1 - 47 27 43 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265030-n/L1.frcmod deleted file mode 120000 index 46e11e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/L1.frcmod +++ /dev/null @@ -1 +0,0 @@ -L2.frcmod \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265030-n/L1.mol2 deleted file mode 120000 index 5d90401..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/L1.mol2 +++ /dev/null @@ -1 +0,0 @@ -L2.mol2 \ No newline at end of file diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265030-n/L2.frcmod deleted file mode 100644 index 3733079..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/L2.frcmod +++ /dev/null @@ -1,445 +0,0 @@ -Force Field parameters of JCRTTZHMBRJNGH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 235.300 1.534 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 305.700 1.412 -ab-ae 217.200 1.558 -ab-ah 217.200 1.558 -ad-bu 563.500 0.973 -ae-af 249.300 1.478 -ae-bv 379.300 1.095 -ae-bw 379.300 1.095 -af-ah 249.300 1.478 -af-ai 361.400 1.375 -ah-bx 379.300 1.095 -ah-by 379.300 1.095 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 378.600 1.398 -ak-cb 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-ci 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-cj 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-ck 403.900 1.082 -az-bb 369.100 1.369 -az-cm 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 378.600 1.398 -bg-ct 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-cw 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-da 535.100 1.010 -bm-bn 378.600 1.398 -bn-db 395.700 1.086 -bo-bp 378.600 1.398 -bo-dc 395.700 1.086 -bp-dd 395.700 1.086 - -ANGLE -aa-ab-ad 84.800 110.750 -aa-ab-ae 62.800 117.770 -aa-ab-ah 62.800 117.770 -ab-aa-bq 46.700 110.770 -ab-aa-bs 46.700 110.770 -ab-aa-bt 46.700 110.770 -ab-ad-bu 49.300 107.800 -ab-ae-af 92.200 88.520 -ab-ae-bv 45.600 113.170 -ab-ae-bw 45.600 113.170 -ab-ah-af 92.200 88.520 -ab-ah-bx 45.600 113.170 -ab-ah-by 45.600 113.170 -ad-ab-ae 82.600 114.600 -ad-ab-ah 82.600 114.600 -ae-ab-ah 71.900 88.440 -ae-af-ah 71.400 93.310 -ae-af-ai 63.200 127.190 -af-ae-bv 59.600 113.900 -af-ae-bw 59.600 113.900 -af-ah-bx 59.600 113.900 -af-ah-by 59.600 113.900 -af-ai-aj 86.400 121.300 -af-ai-bp 86.400 121.300 -ah-af-ai 63.200 127.190 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-dd 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-cb 48.700 119.880 -ak-aj-bz 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-cb 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-ci 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dc 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-ci 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-cj 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-cj 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-ck 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cm 47.800 128.480 -az-ay-ck 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cm 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-db 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-ct 48.700 119.880 -bg-bf-cn 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-ct 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-cw 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-cw 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-da 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-da 47.000 125.540 -bm-bn-db 48.700 119.880 -bo-bp-dd 48.700 119.880 -bp-bo-dc 48.700 119.880 -bq-aa-bs 39.000 107.580 -bq-aa-bt 39.000 107.580 -bs-aa-bt 39.000 107.580 -bv-ae-bw 38.700 109.440 -bx-ah-by 38.700 109.440 - -DIHE -aa-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-ah-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ah-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ah-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bp 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bp 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ae-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ae-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ah-bx 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ah-by 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -af-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-cb 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-cj 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ay-bb-az-cm 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-ct 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-cw 1.100000 180.000 2.0 -bk-bm-bl-da 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-db 1.100000 180.000 2.0 -an-bp-bo-dc 1.100000 180.000 2.0 -ai-bo-bp-dd 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.82001 0.09300 -ae 1.90689 0.10780 -af 1.79032 0.21500 -ah 1.90689 0.10780 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 0.30189 0.00470 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.42350 0.01610 -da 0.62100 0.01000 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265030-n/L2.mol2 deleted file mode 100644 index 6a068dd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/L2.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -L2 -52 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.044 -4.460 16.296 aa 1 L2 -0.277452 - 2 C2 -5.624 -3.400 15.273 ab 1 L2 0.270324 - 3 O1 -6.733 -2.988 14.508 ad 1 L2 -0.695922 - 4 C3 -4.783 -2.267 15.835 ae 1 L2 -0.014937 - 5 N1 -3.837 -2.394 14.706 af 1 L2 -0.394220 - 6 C4 -4.387 -3.746 14.463 ah 1 L2 -0.014937 - 7 C5 -2.474 -2.099 14.789 ai 1 L2 0.261258 - 8 C6 -1.893 -1.074 14.043 aj 1 L2 -0.211769 - 9 C7 -0.535 -0.807 14.196 ak 1 L2 -0.211497 - 10 C8 0.233 -1.562 15.099 an 1 L2 0.268498 - 11 N2 1.595 -1.322 15.344 ao 1 L2 -0.571756 - 12 C9 2.532 -0.432 14.784 ap 1 L2 0.445600 - 13 N3 2.183 0.386 13.753 aq 1 L2 -0.558158 - 14 C10 3.100 1.239 13.214 av 1 L2 0.211542 - 15 C11 4.409 1.289 13.697 aw 1 L2 -0.118360 - 16 N4 4.739 0.497 14.756 ax 1 L2 0.061770 - 17 C12 5.891 0.384 15.487 ay 1 L2 -0.164094 - 18 C13 5.600 -0.540 16.497 az 1 L2 0.030547 - 19 N5 4.390 -1.050 16.386 bb 1 L2 -0.517652 - 20 C14 3.829 -0.391 15.336 bc 1 L2 0.172460 - 21 C15 2.627 2.151 12.121 bd 1 L2 0.110888 - 22 C16 3.537 2.635 11.163 bf 1 L2 -0.201014 - 23 C17 3.149 3.462 10.108 bg 1 L2 -0.191109 - 24 C18 1.801 3.821 10.016 bh 1 L2 0.061660 - 25 C19 0.999 4.598 9.127 bj 1 L2 -0.012796 - 26 N6 -0.250 4.617 9.513 bk 1 L2 -0.402657 - 27 N7 -0.332 3.884 10.634 bl 1 L2 -0.020407 - 28 C20 0.887 3.353 10.995 bm 1 L2 0.070995 - 29 C21 1.273 2.525 12.051 bn 1 L2 -0.253190 - 30 C22 -0.367 -2.592 15.826 bo 1 L2 -0.211497 - 31 C23 -1.717 -2.855 15.674 bp 1 L2 -0.211769 - 32 H1 -5.205 -4.798 16.904 bq 1 L2 0.090516 - 33 H2 -6.805 -4.066 16.970 bs 1 L2 0.090516 - 34 H3 -6.468 -5.332 15.797 bt 1 L2 0.090516 - 35 H4 -6.405 -2.332 13.888 bu 1 L2 0.470529 - 36 H5 -4.328 -2.486 16.803 bv 1 L2 0.076928 - 37 H6 -5.289 -1.302 15.898 bw 1 L2 0.076928 - 38 H7 -4.573 -3.976 13.413 bx 1 L2 0.076928 - 39 H8 -3.785 -4.548 14.892 by 1 L2 0.076928 - 40 H9 -2.493 -0.492 13.360 bz 1 L2 0.137762 - 41 H10 -0.118 -0.007 13.613 cb 1 L2 0.157575 - 42 H11 2.010 -1.874 16.081 ci 1 L2 0.360630 - 43 H12 5.169 1.964 13.345 cj 1 L2 0.120861 - 44 H13 6.777 0.962 15.277 ck 1 L2 0.147538 - 45 H14 6.273 -0.867 17.282 cm 1 L2 0.146892 - 46 H15 4.572 2.332 11.212 cn 1 L2 0.137574 - 47 H16 3.863 3.805 9.374 ct 1 L2 0.142882 - 48 H17 1.316 5.125 8.241 cw 1 L2 0.149358 - 49 H18 -1.216 3.763 11.102 da 1 L2 0.284741 - 50 H19 0.563 2.167 12.782 db 1 L2 0.158712 - 51 H20 0.213 -3.178 16.523 dc 1 L2 0.157575 - 52 H21 -2.169 -3.642 16.257 dd 1 L2 0.137762 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 4 1 - 7 2 6 1 - 8 3 35 1 - 9 4 5 1 - 10 4 36 1 - 11 4 37 1 - 12 5 6 1 - 13 5 7 1 - 14 6 38 1 - 15 6 39 1 - 16 7 8 2 - 17 7 31 1 - 18 8 9 1 - 19 8 40 1 - 20 9 10 2 - 21 9 41 1 - 22 10 11 1 - 23 10 30 1 - 24 11 12 1 - 25 11 42 1 - 26 12 13 2 - 27 12 20 1 - 28 13 14 1 - 29 14 15 2 - 30 14 21 1 - 31 15 16 1 - 32 15 43 1 - 33 16 17 1 - 34 16 20 1 - 35 17 18 2 - 36 17 44 1 - 37 18 19 1 - 38 18 45 1 - 39 19 20 2 - 40 21 22 2 - 41 21 29 1 - 42 22 23 1 - 43 22 46 1 - 44 23 24 2 - 45 23 47 1 - 46 24 25 1 - 47 24 28 1 - 48 25 26 2 - 49 25 48 1 - 50 26 27 1 - 51 27 28 1 - 52 27 49 1 - 53 28 29 2 - 54 29 50 1 - 55 30 31 2 - 56 30 51 1 - 57 31 52 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265030-n/leaprc_header deleted file mode 100644 index 46230bd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/leaprc_header +++ /dev/null @@ -1,55 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "O" "sp3" } - { "ae" "C" "sp3" } - { "af" "N" "sp3" } - { "ah" "C" "sp3" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "N" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "N" "sp3" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "N" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "N" "sp2" } - { "bl" "N" "sp3" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265030-n/ligand.ac deleted file mode 100644 index 868cbe9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/ligand.ac +++ /dev/null @@ -1,111 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C23 N7 O1 -ATOM 1 C1 MOL 1 -6.044 -4.460 16.296 0.000000 c3 -ATOM 2 C2 MOL 1 -5.624 -3.400 15.273 0.000000 cy -ATOM 3 O1 MOL 1 -6.733 -2.988 14.508 0.000000 oh -ATOM 4 C3 MOL 1 -4.783 -2.267 15.835 0.000000 cy -ATOM 5 N1 MOL 1 -3.837 -2.394 14.706 0.000000 nn -ATOM 6 C4 MOL 1 -4.387 -3.746 14.463 0.000000 cy -ATOM 7 C5 MOL 1 -2.474 -2.099 14.789 0.000000 ca -ATOM 8 C6 MOL 1 -1.893 -1.074 14.043 0.000000 ca -ATOM 9 C7 MOL 1 -0.535 -0.807 14.196 0.000000 ca -ATOM 10 C8 MOL 1 0.233 -1.562 15.099 0.000000 ca -ATOM 11 N2 MOL 1 1.595 -1.322 15.344 0.000000 nu -ATOM 12 C9 MOL 1 2.532 -0.432 14.784 0.000000 cc -ATOM 13 N3 MOL 1 2.183 0.386 13.753 0.000000 nd -ATOM 14 C10 MOL 1 3.100 1.239 13.214 0.000000 cd -ATOM 15 C11 MOL 1 4.409 1.289 13.697 0.000000 cc -ATOM 16 N4 MOL 1 4.739 0.497 14.756 0.000000 na -ATOM 17 C12 MOL 1 5.891 0.384 15.487 0.000000 cc -ATOM 18 C13 MOL 1 5.600 -0.540 16.497 0.000000 cd -ATOM 19 N5 MOL 1 4.390 -1.050 16.386 0.000000 nd -ATOM 20 C14 MOL 1 3.829 -0.391 15.336 0.000000 cc -ATOM 21 C15 MOL 1 2.627 2.151 12.121 0.000000 ca -ATOM 22 C16 MOL 1 3.537 2.635 11.163 0.000000 ca -ATOM 23 C17 MOL 1 3.149 3.462 10.108 0.000000 ca -ATOM 24 C18 MOL 1 1.801 3.821 10.016 0.000000 ca -ATOM 25 C19 MOL 1 0.999 4.598 9.127 0.000000 cc -ATOM 26 N6 MOL 1 -0.250 4.617 9.513 0.000000 nd -ATOM 27 N7 MOL 1 -0.332 3.884 10.634 0.000000 na -ATOM 28 C20 MOL 1 0.887 3.353 10.995 0.000000 ca -ATOM 29 C21 MOL 1 1.273 2.525 12.051 0.000000 ca -ATOM 30 C22 MOL 1 -0.367 -2.592 15.826 0.000000 ca -ATOM 31 C23 MOL 1 -1.717 -2.855 15.674 0.000000 ca -ATOM 32 H1 MOL 1 -5.205 -4.798 16.904 0.000000 hc -ATOM 33 H2 MOL 1 -6.805 -4.066 16.970 0.000000 hc -ATOM 34 H3 MOL 1 -6.468 -5.332 15.797 0.000000 hc -ATOM 35 H4 MOL 1 -6.405 -2.332 13.888 0.000000 ho -ATOM 36 H5 MOL 1 -4.328 -2.486 16.803 0.000000 h1 -ATOM 37 H6 MOL 1 -5.289 -1.302 15.898 0.000000 h1 -ATOM 38 H7 MOL 1 -4.573 -3.976 13.413 0.000000 h1 -ATOM 39 H8 MOL 1 -3.785 -4.548 14.892 0.000000 h1 -ATOM 40 H9 MOL 1 -2.493 -0.492 13.360 0.000000 ha -ATOM 41 H10 MOL 1 -0.118 -0.007 13.613 0.000000 ha -ATOM 42 H11 MOL 1 2.010 -1.874 16.081 0.000000 hn -ATOM 43 H12 MOL 1 5.169 1.964 13.345 0.000000 h4 -ATOM 44 H13 MOL 1 6.777 0.962 15.277 0.000000 h4 -ATOM 45 H14 MOL 1 6.273 -0.867 17.282 0.000000 h4 -ATOM 46 H15 MOL 1 4.572 2.332 11.212 0.000000 ha -ATOM 47 H16 MOL 1 3.863 3.805 9.374 0.000000 ha -ATOM 48 H17 MOL 1 1.316 5.125 8.241 0.000000 h4 -ATOM 49 H18 MOL 1 -1.216 3.763 11.102 0.000000 hn -ATOM 50 H19 MOL 1 0.563 2.167 12.782 0.000000 ha -ATOM 51 H20 MOL 1 0.213 -3.178 16.523 0.000000 ha -ATOM 52 H21 MOL 1 -2.169 -3.642 16.257 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 32 1 C1 H1 -BOND 3 1 33 1 C1 H2 -BOND 4 1 34 1 C1 H3 -BOND 5 2 3 1 C2 O1 -BOND 6 2 4 1 C2 C3 -BOND 7 2 6 1 C2 C4 -BOND 8 3 35 1 O1 H4 -BOND 9 4 5 1 C3 N1 -BOND 10 4 36 1 C3 H5 -BOND 11 4 37 1 C3 H6 -BOND 12 5 6 1 N1 C4 -BOND 13 5 7 1 N1 C5 -BOND 14 6 38 1 C4 H7 -BOND 15 6 39 1 C4 H8 -BOND 16 7 8 7 C5 C6 -BOND 17 7 31 8 C5 C23 -BOND 18 8 9 8 C6 C7 -BOND 19 8 40 1 C6 H9 -BOND 20 9 10 7 C7 C8 -BOND 21 9 41 1 C7 H10 -BOND 22 10 11 1 C8 N2 -BOND 23 10 30 8 C8 C22 -BOND 24 11 12 1 N2 C9 -BOND 25 11 42 1 N2 H11 -BOND 26 12 13 8 C9 N3 -BOND 27 12 20 7 C9 C14 -BOND 28 13 14 7 N3 C10 -BOND 29 14 15 8 C10 C11 -BOND 30 14 21 1 C10 C15 -BOND 31 15 16 7 C11 N4 -BOND 32 15 43 1 C11 H12 -BOND 33 16 17 1 N4 C12 -BOND 34 16 20 7 N4 C14 -BOND 35 17 18 2 C12 C13 -BOND 36 17 44 1 C12 H13 -BOND 37 18 19 1 C13 N5 -BOND 38 18 45 1 C13 H14 -BOND 39 19 20 2 N5 C14 -BOND 40 21 22 7 C15 C16 -BOND 41 21 29 8 C15 C21 -BOND 42 22 23 8 C16 C17 -BOND 43 22 46 1 C16 H15 -BOND 44 23 24 7 C17 C18 -BOND 45 23 47 1 C17 H16 -BOND 46 24 25 1 C18 C19 -BOND 47 24 28 8 C18 C20 -BOND 48 25 26 2 C19 N6 -BOND 49 25 48 1 C19 H17 -BOND 50 26 27 1 N6 N7 -BOND 51 27 28 1 N7 C20 -BOND 52 27 49 1 N7 H18 -BOND 53 28 29 7 C20 C21 -BOND 54 29 50 1 C21 H19 -BOND 55 30 31 7 C22 C23 -BOND 56 30 51 1 C22 H20 -BOND 57 31 52 1 C23 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265030-n/ligand.stxff deleted file mode 100644 index a6eecba..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/ligand.stxff +++ /dev/null @@ -1,183 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype cy LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype nn LJ12_6 14.010 3.1900 0.2150 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 cy harmonic 1.534 235.30 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm cy oh harmonic 1.412 305.70 gaff nan nan -bondterm cy cy harmonic 1.558 217.20 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan -bondterm cy nn harmonic 1.478 249.30 gaff nan nan -bondterm cy h1 harmonic 1.095 379.30 gaff nan nan -bondterm ca nn harmonic 1.375 361.40 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 cy oh harmonic 110.750 84.800 gaff nan nan -angleterm c3 cy cy harmonic 117.770 62.800 gaff nan nan -angleterm cy c3 hc harmonic 110.770 46.700 gaff nan nan -angleterm cy oh ho harmonic 107.800 49.300 gaff nan nan -angleterm cy cy nn harmonic 88.520 92.200 gaff nan nan -angleterm cy cy h1 harmonic 113.170 45.600 gaff nan nan -angleterm cy cy oh harmonic 114.600 82.600 gaff nan nan -angleterm cy cy cy harmonic 88.440 71.900 gaff nan nan -angleterm cy nn cy harmonic 93.310 71.400 gaff nan nan -angleterm ca nn cy harmonic 127.190 63.200 gaff nan nan -angleterm h1 cy nn harmonic 113.900 59.600 gaff nan nan -angleterm ca ca nn harmonic 121.300 86.400 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 cy h1 harmonic 109.440 38.700 gaff nan nan - -dihedralterm c3 cy oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 cy cy nn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cy cy nn cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy nn ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm nn cy cy oh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy cy oh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cy cy oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm cy cy cy nn amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm cy cy cy h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 cy nn cy amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nn cy amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nn amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nn amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 cy nn ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 cy oh amber 0.5100 0.0000 0.1800 0.0000 gaff nan nan -dihedralterm hc c3 cy cy amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm ca cy nn cy amber 1.1 gaff nan nan -improperterm ca ca ca nn amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum.frcmod deleted file mode 100644 index 3733079..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum.frcmod +++ /dev/null @@ -1,445 +0,0 @@ -Force Field parameters of JCRTTZHMBRJNGH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 235.300 1.534 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 305.700 1.412 -ab-ae 217.200 1.558 -ab-ah 217.200 1.558 -ad-bu 563.500 0.973 -ae-af 249.300 1.478 -ae-bv 379.300 1.095 -ae-bw 379.300 1.095 -af-ah 249.300 1.478 -af-ai 361.400 1.375 -ah-bx 379.300 1.095 -ah-by 379.300 1.095 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 378.600 1.398 -ak-cb 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-ci 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-cj 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-ck 403.900 1.082 -az-bb 369.100 1.369 -az-cm 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 378.600 1.398 -bg-ct 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-cw 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-da 535.100 1.010 -bm-bn 378.600 1.398 -bn-db 395.700 1.086 -bo-bp 378.600 1.398 -bo-dc 395.700 1.086 -bp-dd 395.700 1.086 - -ANGLE -aa-ab-ad 84.800 110.750 -aa-ab-ae 62.800 117.770 -aa-ab-ah 62.800 117.770 -ab-aa-bq 46.700 110.770 -ab-aa-bs 46.700 110.770 -ab-aa-bt 46.700 110.770 -ab-ad-bu 49.300 107.800 -ab-ae-af 92.200 88.520 -ab-ae-bv 45.600 113.170 -ab-ae-bw 45.600 113.170 -ab-ah-af 92.200 88.520 -ab-ah-bx 45.600 113.170 -ab-ah-by 45.600 113.170 -ad-ab-ae 82.600 114.600 -ad-ab-ah 82.600 114.600 -ae-ab-ah 71.900 88.440 -ae-af-ah 71.400 93.310 -ae-af-ai 63.200 127.190 -af-ae-bv 59.600 113.900 -af-ae-bw 59.600 113.900 -af-ah-bx 59.600 113.900 -af-ah-by 59.600 113.900 -af-ai-aj 86.400 121.300 -af-ai-bp 86.400 121.300 -ah-af-ai 63.200 127.190 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-dd 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-cb 48.700 119.880 -ak-aj-bz 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-cb 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-ci 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dc 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-ci 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-cj 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-cj 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-ck 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cm 47.800 128.480 -az-ay-ck 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cm 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-db 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-ct 48.700 119.880 -bg-bf-cn 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-ct 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-cw 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-cw 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-da 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-da 47.000 125.540 -bm-bn-db 48.700 119.880 -bo-bp-dd 48.700 119.880 -bp-bo-dc 48.700 119.880 -bq-aa-bs 39.000 107.580 -bq-aa-bt 39.000 107.580 -bs-aa-bt 39.000 107.580 -bv-ae-bw 38.700 109.440 -bx-ah-by 38.700 109.440 - -DIHE -aa-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-ah-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ah-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ah-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bp 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bp 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ae-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ae-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ah-bx 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ah-by 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -af-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-cb 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-cj 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ay-bb-az-cm 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-ct 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-cw 1.100000 180.000 2.0 -bk-bm-bl-da 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-db 1.100000 180.000 2.0 -an-bp-bo-dc 1.100000 180.000 2.0 -ai-bo-bp-dd 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.82001 0.09300 -ae 1.90689 0.10780 -af 1.79032 0.21500 -ah 1.90689 0.10780 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 0.30189 0.00470 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.42350 0.01610 -da 0.62100 0.01000 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum.mol2 deleted file mode 100644 index 474884d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -LIG -52 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.044 -4.460 16.296 aa 1 LIG -0.277452 - 2 C2 -5.624 -3.400 15.273 ab 1 LIG 0.270324 - 3 O1 -6.733 -2.988 14.508 ad 1 LIG -0.695922 - 4 C3 -4.783 -2.267 15.835 ae 1 LIG -0.014937 - 5 N1 -3.837 -2.394 14.706 af 1 LIG -0.394220 - 6 C4 -4.387 -3.746 14.463 ah 1 LIG -0.014937 - 7 C5 -2.474 -2.099 14.789 ai 1 LIG 0.261258 - 8 C6 -1.893 -1.074 14.043 aj 1 LIG -0.211769 - 9 C7 -0.535 -0.807 14.196 ak 1 LIG -0.211497 - 10 C8 0.233 -1.562 15.099 an 1 LIG 0.268498 - 11 N2 1.595 -1.322 15.344 ao 1 LIG -0.571756 - 12 C9 2.532 -0.432 14.784 ap 1 LIG 0.445600 - 13 N3 2.183 0.386 13.753 aq 1 LIG -0.558158 - 14 C10 3.100 1.239 13.214 av 1 LIG 0.211542 - 15 C11 4.409 1.289 13.697 aw 1 LIG -0.118360 - 16 N4 4.739 0.497 14.756 ax 1 LIG 0.061770 - 17 C12 5.891 0.384 15.487 ay 1 LIG -0.164094 - 18 C13 5.600 -0.540 16.497 az 1 LIG 0.030547 - 19 N5 4.390 -1.050 16.386 bb 1 LIG -0.517652 - 20 C14 3.829 -0.391 15.336 bc 1 LIG 0.172460 - 21 C15 2.627 2.151 12.121 bd 1 LIG 0.110888 - 22 C16 3.537 2.635 11.163 bf 1 LIG -0.201014 - 23 C17 3.149 3.462 10.108 bg 1 LIG -0.191109 - 24 C18 1.801 3.821 10.016 bh 1 LIG 0.061660 - 25 C19 0.999 4.598 9.127 bj 1 LIG -0.012796 - 26 N6 -0.250 4.617 9.513 bk 1 LIG -0.402657 - 27 N7 -0.332 3.884 10.634 bl 1 LIG -0.020407 - 28 C20 0.887 3.353 10.995 bm 1 LIG 0.070995 - 29 C21 1.273 2.525 12.051 bn 1 LIG -0.253190 - 30 C22 -0.367 -2.592 15.826 bo 1 LIG -0.211497 - 31 C23 -1.717 -2.855 15.674 bp 1 LIG -0.211769 - 32 H1 -5.205 -4.798 16.904 bq 1 LIG 0.090516 - 33 H2 -6.805 -4.066 16.970 bs 1 LIG 0.090516 - 34 H3 -6.468 -5.332 15.797 bt 1 LIG 0.090516 - 35 H4 -6.405 -2.332 13.888 bu 1 LIG 0.470529 - 36 H5 -4.328 -2.486 16.803 bv 1 LIG 0.076928 - 37 H6 -5.289 -1.302 15.898 bw 1 LIG 0.076928 - 38 H7 -4.573 -3.976 13.413 bx 1 LIG 0.076928 - 39 H8 -3.785 -4.548 14.892 by 1 LIG 0.076928 - 40 H9 -2.493 -0.492 13.360 bz 1 LIG 0.137762 - 41 H10 -0.118 -0.007 13.613 cb 1 LIG 0.157575 - 42 H11 2.010 -1.874 16.081 ci 1 LIG 0.360630 - 43 H12 5.169 1.964 13.345 cj 1 LIG 0.120861 - 44 H13 6.777 0.962 15.277 ck 1 LIG 0.147538 - 45 H14 6.273 -0.867 17.282 cm 1 LIG 0.146892 - 46 H15 4.572 2.332 11.212 cn 1 LIG 0.137574 - 47 H16 3.863 3.805 9.374 ct 1 LIG 0.142882 - 48 H17 1.316 5.125 8.241 cw 1 LIG 0.149358 - 49 H18 -1.216 3.763 11.102 da 1 LIG 0.284741 - 50 H19 0.563 2.167 12.782 db 1 LIG 0.158712 - 51 H20 0.213 -3.178 16.523 dc 1 LIG 0.157575 - 52 H21 -2.169 -3.642 16.257 dd 1 LIG 0.137762 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 4 1 - 7 2 6 1 - 8 3 35 1 - 9 4 5 1 - 10 4 36 1 - 11 4 37 1 - 12 5 6 1 - 13 5 7 1 - 14 6 38 1 - 15 6 39 1 - 16 7 8 2 - 17 7 31 1 - 18 8 9 1 - 19 8 40 1 - 20 9 10 2 - 21 9 41 1 - 22 10 11 1 - 23 10 30 1 - 24 11 12 1 - 25 11 42 1 - 26 12 13 2 - 27 12 20 1 - 28 13 14 1 - 29 14 15 2 - 30 14 21 1 - 31 15 16 1 - 32 15 43 1 - 33 16 17 1 - 34 16 20 1 - 35 17 18 2 - 36 17 44 1 - 37 18 19 1 - 38 18 45 1 - 39 19 20 2 - 40 21 22 2 - 41 21 29 1 - 42 22 23 1 - 43 22 46 1 - 44 23 24 2 - 45 23 47 1 - 46 24 25 1 - 47 24 28 1 - 48 25 26 2 - 49 25 48 1 - 50 26 27 1 - 51 27 28 1 - 52 27 49 1 - 53 28 29 2 - 54 29 50 1 - 55 30 31 2 - 56 30 51 1 - 57 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum_gaff.frcmod deleted file mode 100644 index 3733079..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum_gaff.frcmod +++ /dev/null @@ -1,445 +0,0 @@ -Force Field parameters of JCRTTZHMBRJNGH-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 14.007 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 235.300 1.534 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 305.700 1.412 -ab-ae 217.200 1.558 -ab-ah 217.200 1.558 -ad-bu 563.500 0.973 -ae-af 249.300 1.478 -ae-bv 379.300 1.095 -ae-bw 379.300 1.095 -af-ah 249.300 1.478 -af-ai 361.400 1.375 -ah-bx 379.300 1.095 -ah-by 379.300 1.095 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 378.600 1.398 -ak-cb 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-ci 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-cj 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-ck 403.900 1.082 -az-bb 369.100 1.369 -az-cm 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 378.600 1.398 -bg-ct 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-cw 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-da 535.100 1.010 -bm-bn 378.600 1.398 -bn-db 395.700 1.086 -bo-bp 378.600 1.398 -bo-dc 395.700 1.086 -bp-dd 395.700 1.086 - -ANGLE -aa-ab-ad 84.800 110.750 -aa-ab-ae 62.800 117.770 -aa-ab-ah 62.800 117.770 -ab-aa-bq 46.700 110.770 -ab-aa-bs 46.700 110.770 -ab-aa-bt 46.700 110.770 -ab-ad-bu 49.300 107.800 -ab-ae-af 92.200 88.520 -ab-ae-bv 45.600 113.170 -ab-ae-bw 45.600 113.170 -ab-ah-af 92.200 88.520 -ab-ah-bx 45.600 113.170 -ab-ah-by 45.600 113.170 -ad-ab-ae 82.600 114.600 -ad-ab-ah 82.600 114.600 -ae-ab-ah 71.900 88.440 -ae-af-ah 71.400 93.310 -ae-af-ai 63.200 127.190 -af-ae-bv 59.600 113.900 -af-ae-bw 59.600 113.900 -af-ah-bx 59.600 113.900 -af-ah-by 59.600 113.900 -af-ai-aj 86.400 121.300 -af-ai-bp 86.400 121.300 -ah-af-ai 63.200 127.190 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-dd 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-cb 48.700 119.880 -ak-aj-bz 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-cb 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-ci 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dc 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-ci 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-cj 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-cj 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-ck 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cm 47.800 128.480 -az-ay-ck 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cm 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-db 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-ct 48.700 119.880 -bg-bf-cn 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-ct 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-cw 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-cw 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-da 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-da 47.000 125.540 -bm-bn-db 48.700 119.880 -bo-bp-dd 48.700 119.880 -bp-bo-dc 48.700 119.880 -bq-aa-bs 39.000 107.580 -bq-aa-bt 39.000 107.580 -bs-aa-bt 39.000 107.580 -bv-ae-bw 38.700 109.440 -bx-ah-by 38.700 109.440 - -DIHE -aa-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-af-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-ah-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ah-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ah-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ai-bp 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bq 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bs 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ab-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ai-bp 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ae-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ae-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ah-bx 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-af-ah-by 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -af-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-cb 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-cj 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ay-bb-az-cm 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-ct 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-cw 1.100000 180.000 2.0 -bk-bm-bl-da 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-db 1.100000 180.000 2.0 -an-bp-bo-dc 1.100000 180.000 2.0 -ai-bo-bp-dd 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.82001 0.09300 -ae 1.90689 0.10780 -af 1.79032 0.21500 -ah 1.90689 0.10780 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.45931 0.02080 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 0.30189 0.00470 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.42350 0.01610 -da 0.62100 0.01000 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum_stxat.mol2 deleted file mode 100644 index 682786a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum_stxat.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -LIG -52 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.044 -4.460 16.296 c3 1 LIG -0.277452 - 2 C2 -5.624 -3.400 15.273 cy 1 LIG 0.270324 - 3 O1 -6.733 -2.988 14.508 oh 1 LIG -0.695922 - 4 C3 -4.783 -2.267 15.835 cy 1 LIG -0.014937 - 5 N1 -3.837 -2.394 14.706 nn 1 LIG -0.394220 - 6 C4 -4.387 -3.746 14.463 cy 1 LIG -0.014937 - 7 C5 -2.474 -2.099 14.789 ca 1 LIG 0.261258 - 8 C6 -1.893 -1.074 14.043 ca 1 LIG -0.211769 - 9 C7 -0.535 -0.807 14.196 ca 1 LIG -0.211497 - 10 C8 0.233 -1.562 15.099 ca 1 LIG 0.268498 - 11 N2 1.595 -1.322 15.344 nu 1 LIG -0.571756 - 12 C9 2.532 -0.432 14.784 cc 1 LIG 0.445600 - 13 N3 2.183 0.386 13.753 nd 1 LIG -0.558158 - 14 C10 3.100 1.239 13.214 cd 1 LIG 0.211542 - 15 C11 4.409 1.289 13.697 cc 1 LIG -0.118360 - 16 N4 4.739 0.497 14.756 na 1 LIG 0.061770 - 17 C12 5.891 0.384 15.487 cc 1 LIG -0.164094 - 18 C13 5.600 -0.540 16.497 cd 1 LIG 0.030547 - 19 N5 4.390 -1.050 16.386 nd 1 LIG -0.517652 - 20 C14 3.829 -0.391 15.336 cc 1 LIG 0.172460 - 21 C15 2.627 2.151 12.121 ca 1 LIG 0.110888 - 22 C16 3.537 2.635 11.163 ca 1 LIG -0.201014 - 23 C17 3.149 3.462 10.108 ca 1 LIG -0.191109 - 24 C18 1.801 3.821 10.016 ca 1 LIG 0.061660 - 25 C19 0.999 4.598 9.127 cc 1 LIG -0.012796 - 26 N6 -0.250 4.617 9.513 nd 1 LIG -0.402657 - 27 N7 -0.332 3.884 10.634 na 1 LIG -0.020407 - 28 C20 0.887 3.353 10.995 ca 1 LIG 0.070995 - 29 C21 1.273 2.525 12.051 ca 1 LIG -0.253190 - 30 C22 -0.367 -2.592 15.826 ca 1 LIG -0.211497 - 31 C23 -1.717 -2.855 15.674 ca 1 LIG -0.211769 - 32 H1 -5.205 -4.798 16.904 hc 1 LIG 0.090516 - 33 H2 -6.805 -4.066 16.970 hc 1 LIG 0.090516 - 34 H3 -6.468 -5.332 15.797 hc 1 LIG 0.090516 - 35 H4 -6.405 -2.332 13.888 ho 1 LIG 0.470529 - 36 H5 -4.328 -2.486 16.803 h1 1 LIG 0.076928 - 37 H6 -5.289 -1.302 15.898 h1 1 LIG 0.076928 - 38 H7 -4.573 -3.976 13.413 h1 1 LIG 0.076928 - 39 H8 -3.785 -4.548 14.892 h1 1 LIG 0.076928 - 40 H9 -2.493 -0.492 13.360 ha 1 LIG 0.137762 - 41 H10 -0.118 -0.007 13.613 ha 1 LIG 0.157575 - 42 H11 2.010 -1.874 16.081 hn 1 LIG 0.360630 - 43 H12 5.169 1.964 13.345 h4 1 LIG 0.120861 - 44 H13 6.777 0.962 15.277 h4 1 LIG 0.147538 - 45 H14 6.273 -0.867 17.282 h4 1 LIG 0.146892 - 46 H15 4.572 2.332 11.212 ha 1 LIG 0.137574 - 47 H16 3.863 3.805 9.374 ha 1 LIG 0.142882 - 48 H17 1.316 5.125 8.241 h4 1 LIG 0.149358 - 49 H18 -1.216 3.763 11.102 hn 1 LIG 0.284741 - 50 H19 0.563 2.167 12.782 ha 1 LIG 0.158712 - 51 H20 0.213 -3.178 16.523 ha 1 LIG 0.157575 - 52 H21 -2.169 -3.642 16.257 ha 1 LIG 0.137762 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 4 1 - 7 2 6 1 - 8 3 35 1 - 9 4 5 1 - 10 4 36 1 - 11 4 37 1 - 12 5 6 1 - 13 5 7 1 - 14 6 38 1 - 15 6 39 1 - 16 7 8 2 - 17 7 31 1 - 18 8 9 1 - 19 8 40 1 - 20 9 10 2 - 21 9 41 1 - 22 10 11 1 - 23 10 30 1 - 24 11 12 1 - 25 11 42 1 - 26 12 13 2 - 27 12 20 1 - 28 13 14 1 - 29 14 15 2 - 30 14 21 1 - 31 15 16 1 - 32 15 43 1 - 33 16 17 1 - 34 16 20 1 - 35 17 18 2 - 36 17 44 1 - 37 18 19 1 - 38 18 45 1 - 39 19 20 2 - 40 21 22 2 - 41 21 29 1 - 42 22 23 1 - 43 22 46 1 - 44 23 24 2 - 45 23 47 1 - 46 24 25 1 - 47 24 28 1 - 48 25 26 2 - 49 25 48 1 - 50 26 27 1 - 51 27 28 1 - 52 27 49 1 - 53 28 29 2 - 54 29 50 1 - 55 30 31 2 - 56 30 51 1 - 57 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum_sybyl.mol2 deleted file mode 100644 index d91a6f8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265030-n/vacuum_sybyl.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -LIG -52 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.044 -4.460 16.296 C.aa 1 LIG -0.277452 - 2 C2 -5.624 -3.400 15.273 C.ab 1 LIG 0.270324 - 3 O1 -6.733 -2.988 14.508 O.ad 1 LIG -0.695922 - 4 C3 -4.783 -2.267 15.835 C.ae 1 LIG -0.014937 - 5 N1 -3.837 -2.394 14.706 N.af 1 LIG -0.394220 - 6 C4 -4.387 -3.746 14.463 C.ah 1 LIG -0.014937 - 7 C5 -2.474 -2.099 14.789 C.ai 1 LIG 0.261258 - 8 C6 -1.893 -1.074 14.043 C.aj 1 LIG -0.211769 - 9 C7 -0.535 -0.807 14.196 C.ak 1 LIG -0.211497 - 10 C8 0.233 -1.562 15.099 C.an 1 LIG 0.268498 - 11 N2 1.595 -1.322 15.344 N.ao 1 LIG -0.571756 - 12 C9 2.532 -0.432 14.784 C.ap 1 LIG 0.445600 - 13 N3 2.183 0.386 13.753 N.aq 1 LIG -0.558158 - 14 C10 3.100 1.239 13.214 C.av 1 LIG 0.211542 - 15 C11 4.409 1.289 13.697 C.aw 1 LIG -0.118360 - 16 N4 4.739 0.497 14.756 N.ax 1 LIG 0.061770 - 17 C12 5.891 0.384 15.487 C.ay 1 LIG -0.164094 - 18 C13 5.600 -0.540 16.497 C.az 1 LIG 0.030547 - 19 N5 4.390 -1.050 16.386 N.bb 1 LIG -0.517652 - 20 C14 3.829 -0.391 15.336 C.bc 1 LIG 0.172460 - 21 C15 2.627 2.151 12.121 C.bd 1 LIG 0.110888 - 22 C16 3.537 2.635 11.163 C.bf 1 LIG -0.201014 - 23 C17 3.149 3.462 10.108 C.bg 1 LIG -0.191109 - 24 C18 1.801 3.821 10.016 C.bh 1 LIG 0.061660 - 25 C19 0.999 4.598 9.127 C.bj 1 LIG -0.012796 - 26 N6 -0.250 4.617 9.513 N.bk 1 LIG -0.402657 - 27 N7 -0.332 3.884 10.634 N.bl 1 LIG -0.020407 - 28 C20 0.887 3.353 10.995 C.bm 1 LIG 0.070995 - 29 C21 1.273 2.525 12.051 C.bn 1 LIG -0.253190 - 30 C22 -0.367 -2.592 15.826 C.bo 1 LIG -0.211497 - 31 C23 -1.717 -2.855 15.674 C.bp 1 LIG -0.211769 - 32 H1 -5.205 -4.798 16.904 H.bq 1 LIG 0.090516 - 33 H2 -6.805 -4.066 16.970 H.bs 1 LIG 0.090516 - 34 H3 -6.468 -5.332 15.797 H.bt 1 LIG 0.090516 - 35 H4 -6.405 -2.332 13.888 H.bu 1 LIG 0.470529 - 36 H5 -4.328 -2.486 16.803 H.bv 1 LIG 0.076928 - 37 H6 -5.289 -1.302 15.898 H.bw 1 LIG 0.076928 - 38 H7 -4.573 -3.976 13.413 H.bx 1 LIG 0.076928 - 39 H8 -3.785 -4.548 14.892 H.by 1 LIG 0.076928 - 40 H9 -2.493 -0.492 13.360 H.bz 1 LIG 0.137762 - 41 H10 -0.118 -0.007 13.613 H.cb 1 LIG 0.157575 - 42 H11 2.010 -1.874 16.081 H.ci 1 LIG 0.360630 - 43 H12 5.169 1.964 13.345 H.cj 1 LIG 0.120861 - 44 H13 6.777 0.962 15.277 H.ck 1 LIG 0.147538 - 45 H14 6.273 -0.867 17.282 H.cm 1 LIG 0.146892 - 46 H15 4.572 2.332 11.212 H.cn 1 LIG 0.137574 - 47 H16 3.863 3.805 9.374 H.ct 1 LIG 0.142882 - 48 H17 1.316 5.125 8.241 H.cw 1 LIG 0.149358 - 49 H18 -1.216 3.763 11.102 H.da 1 LIG 0.284741 - 50 H19 0.563 2.167 12.782 H.db 1 LIG 0.158712 - 51 H20 0.213 -3.178 16.523 H.dc 1 LIG 0.157575 - 52 H21 -2.169 -3.642 16.257 H.dd 1 LIG 0.137762 -@BOND - 1 1 2 1 - 2 1 32 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 4 1 - 7 2 6 1 - 8 3 35 1 - 9 4 5 1 - 10 4 36 1 - 11 4 37 1 - 12 5 6 1 - 13 5 7 1 - 14 6 38 1 - 15 6 39 1 - 16 7 8 2 - 17 7 31 1 - 18 8 9 1 - 19 8 40 1 - 20 9 10 2 - 21 9 41 1 - 22 10 11 1 - 23 10 30 1 - 24 11 12 1 - 25 11 42 1 - 26 12 13 2 - 27 12 20 1 - 28 13 14 1 - 29 14 15 2 - 30 14 21 1 - 31 15 16 1 - 32 15 43 1 - 33 16 17 1 - 34 16 20 1 - 35 17 18 2 - 36 17 44 1 - 37 18 19 1 - 38 18 45 1 - 39 19 20 2 - 40 21 22 2 - 41 21 29 1 - 42 22 23 1 - 43 22 46 1 - 44 23 24 2 - 45 23 47 1 - 46 24 25 1 - 47 24 28 1 - 48 25 26 2 - 49 25 48 1 - 50 26 27 1 - 51 27 28 1 - 52 27 49 1 - 53 28 29 2 - 54 29 50 1 - 55 30 31 2 - 56 30 51 1 - 57 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265031/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265031/L1.frcmod deleted file mode 100644 index 2d5b4c9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/L1.frcmod +++ /dev/null @@ -1,505 +0,0 @@ -Force Field parameters of DOVPFYVNKOVWHA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 293.400 1.423 -ab-ae 232.500 1.538 -ab-aj 232.500 1.538 -ad-bw 563.500 0.973 -ae-af 232.500 1.538 -ae-bx 375.900 1.097 -ae-by 375.900 1.097 -af-ah 261.800 1.464 -af-bz 375.900 1.097 -af-cb 375.900 1.097 -ah-ai 261.800 1.464 -ah-ak 347.100 1.386 -ai-aj 232.500 1.538 -ai-ci 375.900 1.097 -ai-cj 375.900 1.097 -aj-ck 375.900 1.097 -aj-cm 375.900 1.097 -ak-an 378.600 1.398 -ak-bs 378.600 1.398 -an-ao 378.600 1.398 -an-cn 395.700 1.086 -ao-ap 378.600 1.398 -ao-ct 395.700 1.086 -ap-aq 347.100 1.386 -ap-bq 378.600 1.398 -aq-av 363.500 1.373 -aq-cw 529.500 1.012 -av-aw 450.700 1.317 -av-bf 340.200 1.428 -aw-ax 369.100 1.369 -ax-ay 416.100 1.373 -ax-bg 308.200 1.456 -ay-az 354.500 1.380 -ay-da 403.900 1.082 -az-bb 354.500 1.380 -az-bf 354.500 1.380 -bb-bc 416.100 1.373 -bb-db 403.900 1.082 -bc-bd 369.100 1.369 -bc-dc 403.900 1.082 -bd-bf 450.700 1.317 -bg-bh 378.600 1.398 -bg-bp 378.600 1.398 -bh-bj 378.600 1.398 -bh-dd 395.700 1.086 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 308.200 1.456 -bk-bo 378.600 1.398 -bl-bm 450.700 1.317 -bl-df 403.900 1.082 -bm-bn 302.400 1.354 -bn-bo 349.500 1.384 -bn-dg 535.100 1.010 -bo-bp 378.600 1.398 -bp-dh 395.700 1.086 -bq-bs 378.600 1.398 -bq-di 395.700 1.086 -bs-dj 395.700 1.086 - -ANGLE -aa-ab-ad 84.600 110.190 -aa-ab-ae 64.900 111.510 -aa-ab-aj 64.900 111.510 -ab-aa-bt 46.800 109.800 -ab-aa-bu 46.800 109.800 -ab-aa-bv 46.800 109.800 -ab-ad-bw 49.000 107.260 -ab-ae-af 64.900 111.510 -ab-ae-bx 46.800 109.800 -ab-ae-by 46.800 109.800 -ab-aj-ai 64.900 111.510 -ab-aj-ck 46.800 109.800 -ab-aj-cm 46.800 109.800 -ad-ab-ae 84.600 110.190 -ad-ab-aj 84.600 110.190 -ae-ab-aj 64.900 111.510 -ae-af-ah 83.500 110.460 -ae-af-bz 46.900 109.560 -ae-af-cb 46.900 109.560 -af-ae-bx 46.800 109.800 -af-ae-by 46.800 109.800 -af-ah-ai 65.100 114.510 -af-ah-ak 65.200 119.980 -ah-af-bz 61.200 109.790 -ah-af-cb 61.200 109.790 -ah-ai-aj 83.500 110.460 -ah-ai-ci 61.200 109.790 -ah-ai-cj 61.200 109.790 -ah-ak-an 86.200 120.950 -ah-ak-bs 86.200 120.950 -ai-ah-ak 65.200 119.980 -ai-aj-ck 46.800 109.800 -ai-aj-cm 46.800 109.800 -aj-ai-ci 46.900 109.560 -aj-ai-cj 46.900 109.560 -ak-an-ao 68.800 120.020 -ak-an-cn 48.700 119.880 -ak-bs-bq 68.800 120.020 -ak-bs-dj 48.700 119.880 -an-ak-bs 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-ct 48.700 119.880 -ao-an-cn 48.700 119.880 -ao-ap-aq 86.200 120.950 -ao-ap-bq 68.800 120.020 -ap-ao-ct 48.700 119.880 -ap-aq-av 64.900 129.800 -ap-aq-cw 48.800 116.070 -ap-bq-bs 68.800 120.020 -ap-bq-di 48.700 119.880 -aq-ap-bq 86.200 120.950 -aq-av-aw 111.700 120.650 -aq-av-bf 86.000 119.720 -av-aq-cw 49.300 115.630 -av-aw-ax 73.900 105.490 -av-bf-az 86.500 117.770 -av-bf-bd 90.300 112.560 -aw-av-bf 90.300 112.560 -aw-ax-ay 91.100 111.650 -aw-ax-bg 84.900 120.590 -ax-ay-az 92.700 106.990 -ax-ay-da 47.800 128.480 -ax-bg-bh 67.100 120.790 -ax-bg-bp 67.100 120.790 -ay-ax-bg 69.800 113.510 -ay-az-bb 70.500 109.900 -ay-az-bf 70.500 109.900 -az-ay-da 61.500 120.530 -az-bb-bc 92.700 106.990 -az-bb-db 61.500 120.530 -az-bf-bd 115.500 112.220 -bb-az-bf 70.500 109.900 -bb-bc-bd 91.100 111.650 -bb-bc-dc 47.800 128.480 -bc-bb-db 47.800 128.480 -bc-bd-bf 73.900 105.490 -bd-bc-dc 61.700 121.140 -bg-bh-bj 68.800 120.020 -bg-bh-dd 48.700 119.880 -bg-bp-bo 68.800 120.020 -bg-bp-dh 48.700 119.880 -bh-bg-bp 68.800 120.020 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bj-bh-dd 48.700 119.880 -bj-bk-bl 67.100 120.790 -bj-bk-bo 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bl-bm 85.300 123.240 -bk-bl-df 45.400 129.250 -bk-bo-bn 87.200 118.340 -bk-bo-bp 68.800 120.020 -bl-bk-bo 67.100 120.790 -bl-bm-bn 93.800 103.820 -bm-bl-df 64.300 118.470 -bm-bn-bo 85.900 117.850 -bm-bn-dg 61.400 119.550 -bn-bo-bp 87.200 118.340 -bo-bn-dg 47.000 125.540 -bo-bp-dh 48.700 119.880 -bq-bs-dj 48.700 119.880 -bs-bq-di 48.700 119.880 -bt-aa-bu 39.000 107.580 -bt-aa-bv 39.000 107.580 -bu-aa-bv 39.000 107.580 -bx-ae-by 39.000 107.580 -bz-af-cb 38.800 108.460 -ci-ai-cj 38.800 108.460 -ck-aj-cm 39.000 107.580 - -DIHE -aa-ab-ad-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bx 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bx 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bx 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ai 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ck 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ck 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-cm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-cm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-aa-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-aa-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-ad-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-bx 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-bz 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-cb 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-ci 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 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1.100000 180.000 2.0 -ao-aq-ap-bq 1.100000 180.000 2.0 -aq-aw-av-bf 1.100000 180.000 2.0 -aw-ay-ax-bg 1.100000 180.000 2.0 -ax-az-ay-da 1.100000 180.000 2.0 -ay-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-db 1.100000 180.000 2.0 -bb-bd-bc-dc 1.100000 180.000 2.0 -av-az-bf-bd 1.100000 180.000 2.0 -ax-bh-bg-bp 1.100000 180.000 2.0 -bg-bj-bh-dd 1.100000 180.000 2.0 -bh-bk-bj-de 1.100000 180.000 2.0 -bj-bl-bk-bo 1.100000 180.000 2.0 -bk-bm-bl-df 1.100000 180.000 2.0 -bm-bo-bn-dg 1.100000 180.000 2.0 -bk-bn-bo-bp 1.100000 180.000 2.0 -bg-bo-bp-dh 1.100000 180.000 2.0 -ap-bs-bq-di 1.100000 180.000 2.0 -ak-bq-bs-dj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.82001 0.09300 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.79032 0.21500 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.84027 0.15450 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.79919 0.20420 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20 C15 5.591 -0.529 16.526 bc 1 L1 0.030118 - 21 N5 4.379 -1.045 16.370 bd 1 L1 -0.518118 - 22 C16 3.837 -0.396 15.325 bf 1 L1 0.172474 - 23 C17 2.634 2.161 12.121 bg 1 L1 0.111095 - 24 C18 3.544 2.641 11.162 bh 1 L1 -0.200989 - 25 C19 3.147 3.463 10.109 bj 1 L1 -0.191241 - 26 C20 1.802 3.817 10.016 bk 1 L1 0.061481 - 27 C21 0.993 4.596 9.118 bl 1 L1 -0.012821 - 28 N6 -0.248 4.606 9.514 bm 1 L1 -0.402986 - 29 N7 -0.336 3.892 10.629 bn 1 L1 -0.020635 - 30 C22 0.885 3.360 10.996 bo 1 L1 0.071013 - 31 C23 1.271 2.538 12.062 bp 1 L1 -0.253213 - 32 C24 -0.383 -2.614 15.811 bq 1 L1 -0.212018 - 33 C25 -1.732 -2.860 15.685 bs 1 L1 -0.211593 - 34 H1 -6.047 -6.263 14.337 bt 1 L1 0.075504 - 35 H2 -7.407 -5.575 13.442 bu 1 L1 0.075504 - 36 H3 -7.497 -5.739 15.197 bv 1 L1 0.075504 - 37 H4 -7.848 -3.452 15.375 bw 1 L1 0.460922 - 38 H5 -6.006 -4.222 16.681 bx 1 L1 0.022812 - 39 H6 -4.654 -4.842 15.812 by 1 L1 0.022812 - 40 H7 -4.049 -2.706 16.828 bz 1 L1 0.048587 - 41 H8 -5.382 -1.893 16.095 cb 1 L1 0.048587 - 42 H9 -3.948 -2.256 12.653 ci 1 L1 0.048587 - 43 H10 -5.357 -1.597 13.434 cj 1 L1 0.048587 - 44 H11 -5.979 -3.729 12.411 ck 1 L1 0.022812 - 45 H12 -4.638 -4.532 13.130 cm 1 L1 0.022812 - 46 H13 -2.517 -0.495 13.381 cn 1 L1 0.137756 - 47 H14 -0.109 -0.019 13.634 ct 1 L1 0.155533 - 48 H15 2.006 -1.973 16.022 cw 1 L1 0.359684 - 49 H16 5.178 1.958 13.337 da 1 L1 0.120027 - 50 H17 6.784 0.956 15.275 db 1 L1 0.146691 - 51 H18 6.231 -0.805 17.348 dc 1 L1 0.145902 - 52 H19 4.584 2.348 11.225 dd 1 L1 0.137416 - 53 H20 3.860 3.805 9.380 de 1 L1 0.142422 - 54 H21 1.302 5.119 8.232 df 1 L1 0.148915 - 55 H22 -1.225 3.789 11.095 dg 1 L1 0.284326 - 56 H23 0.569 2.207 12.805 dh 1 L1 0.159245 - 57 H24 0.200 -3.216 16.490 di 1 L1 0.155533 - 58 H25 -2.185 -3.657 16.261 dj 1 L1 0.137756 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 4 1 - 7 2 8 1 - 8 3 37 1 - 9 4 5 1 - 10 4 38 1 - 11 4 39 1 - 12 5 6 1 - 13 5 40 1 - 14 5 41 1 - 15 6 7 1 - 16 6 9 1 - 17 7 8 1 - 18 7 42 1 - 19 7 43 1 - 20 8 44 1 - 21 8 45 1 - 22 9 10 2 - 23 9 33 1 - 24 10 11 1 - 25 10 46 1 - 26 11 12 2 - 27 11 47 1 - 28 12 13 1 - 29 12 32 1 - 30 13 14 1 - 31 13 48 1 - 32 14 15 2 - 33 14 22 1 - 34 15 16 1 - 35 16 17 2 - 36 16 23 1 - 37 17 18 1 - 38 17 49 1 - 39 18 19 1 - 40 18 22 1 - 41 19 20 2 - 42 19 50 1 - 43 20 21 1 - 44 20 51 1 - 45 21 22 2 - 46 23 24 2 - 47 23 31 1 - 48 24 25 1 - 49 24 52 1 - 50 25 26 2 - 51 25 53 1 - 52 26 27 1 - 53 26 30 1 - 54 27 28 2 - 55 27 54 1 - 56 28 29 1 - 57 29 30 1 - 58 29 55 1 - 59 30 31 2 - 60 31 56 1 - 61 32 33 2 - 62 32 57 1 - 63 33 58 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265031/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265031/leaprc_header deleted file mode 100644 index b47313b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/leaprc_header +++ /dev/null @@ -1,61 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "O" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "N" "sp3" } - { "ai" "C" "sp3" } - { "aj" "C" "sp3" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "N" "sp3" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "N" "sp3" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "N" "sp2" } - { "bn" "N" "sp3" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp2" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } - { "di" "H" "sp3" } - { "dj" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265031/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265031/ligand.ac deleted file mode 100644 index 1e78e89..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/ligand.ac +++ /dev/null @@ -1,123 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H25 C25 N7 O1 -ATOM 1 C1 MOL 1 -6.835 -5.513 14.365 0.000000 c3 -ATOM 2 C2 MOL 1 -6.247 -4.126 14.520 0.000000 c3 -ATOM 3 O1 MOL 1 -7.299 -3.182 14.633 0.000000 oh -ATOM 4 C3 MOL 1 -5.394 -4.037 15.796 0.000000 c3 -ATOM 5 C4 MOL 1 -4.671 -2.704 15.925 0.000000 c3 -ATOM 6 N1 MOL 1 -3.860 -2.351 14.745 0.000000 nh -ATOM 7 C5 MOL 1 -4.632 -2.396 13.492 0.000000 c3 -ATOM 8 C6 MOL 1 -5.366 -3.738 13.316 0.000000 c3 -ATOM 9 C7 MOL 1 -2.509 -2.108 14.819 0.000000 ca -ATOM 10 C8 MOL 1 -1.913 -1.094 14.052 0.000000 ca -ATOM 11 C9 MOL 1 -0.545 -0.820 14.195 0.000000 ca -ATOM 12 C10 MOL 1 0.227 -1.589 15.086 0.000000 ca -ATOM 13 N2 MOL 1 1.609 -1.371 15.317 0.000000 nu -ATOM 14 C11 MOL 1 2.536 -0.447 14.761 0.000000 cc -ATOM 15 N3 MOL 1 2.174 0.380 13.733 0.000000 nd -ATOM 16 C12 MOL 1 3.109 1.239 13.218 0.000000 cd -ATOM 17 C13 MOL 1 4.416 1.282 13.699 0.000000 cc -ATOM 18 N4 MOL 1 4.744 0.489 14.757 0.000000 na -ATOM 19 C14 MOL 1 5.898 0.379 15.485 0.000000 cc -ATOM 20 C15 MOL 1 5.591 -0.529 16.526 0.000000 cd -ATOM 21 N5 MOL 1 4.379 -1.045 16.370 0.000000 nd -ATOM 22 C16 MOL 1 3.837 -0.396 15.325 0.000000 cc -ATOM 23 C17 MOL 1 2.634 2.161 12.121 0.000000 ca -ATOM 24 C18 MOL 1 3.544 2.641 11.162 0.000000 ca -ATOM 25 C19 MOL 1 3.147 3.463 10.109 0.000000 ca -ATOM 26 C20 MOL 1 1.802 3.817 10.016 0.000000 ca -ATOM 27 C21 MOL 1 0.993 4.596 9.118 0.000000 cc -ATOM 28 N6 MOL 1 -0.248 4.606 9.514 0.000000 nd -ATOM 29 N7 MOL 1 -0.336 3.892 10.629 0.000000 na -ATOM 30 C22 MOL 1 0.885 3.360 10.996 0.000000 ca -ATOM 31 C23 MOL 1 1.271 2.538 12.062 0.000000 ca -ATOM 32 C24 MOL 1 -0.383 -2.614 15.811 0.000000 ca -ATOM 33 C25 MOL 1 -1.732 -2.860 15.685 0.000000 ca -ATOM 34 H1 MOL 1 -6.047 -6.263 14.337 0.000000 hc -ATOM 35 H2 MOL 1 -7.407 -5.575 13.442 0.000000 hc -ATOM 36 H3 MOL 1 -7.497 -5.739 15.197 0.000000 hc -ATOM 37 H4 MOL 1 -7.848 -3.452 15.375 0.000000 ho -ATOM 38 H5 MOL 1 -6.006 -4.222 16.681 0.000000 hc -ATOM 39 H6 MOL 1 -4.654 -4.842 15.812 0.000000 hc -ATOM 40 H7 MOL 1 -4.049 -2.706 16.828 0.000000 h1 -ATOM 41 H8 MOL 1 -5.382 -1.893 16.095 0.000000 h1 -ATOM 42 H9 MOL 1 -3.948 -2.256 12.653 0.000000 h1 -ATOM 43 H10 MOL 1 -5.357 -1.597 13.434 0.000000 h1 -ATOM 44 H11 MOL 1 -5.979 -3.729 12.411 0.000000 hc -ATOM 45 H12 MOL 1 -4.638 -4.532 13.130 0.000000 hc -ATOM 46 H13 MOL 1 -2.517 -0.495 13.381 0.000000 ha -ATOM 47 H14 MOL 1 -0.109 -0.019 13.634 0.000000 ha -ATOM 48 H15 MOL 1 2.006 -1.973 16.022 0.000000 hn -ATOM 49 H16 MOL 1 5.178 1.958 13.337 0.000000 h4 -ATOM 50 H17 MOL 1 6.784 0.956 15.275 0.000000 h4 -ATOM 51 H18 MOL 1 6.231 -0.805 17.348 0.000000 h4 -ATOM 52 H19 MOL 1 4.584 2.348 11.225 0.000000 ha -ATOM 53 H20 MOL 1 3.860 3.805 9.380 0.000000 ha -ATOM 54 H21 MOL 1 1.302 5.119 8.232 0.000000 h4 -ATOM 55 H22 MOL 1 -1.225 3.789 11.095 0.000000 hn -ATOM 56 H23 MOL 1 0.569 2.207 12.805 0.000000 ha -ATOM 57 H24 MOL 1 0.200 -3.216 16.490 0.000000 ha -ATOM 58 H25 MOL 1 -2.185 -3.657 16.261 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 34 1 C1 H1 -BOND 3 1 35 1 C1 H2 -BOND 4 1 36 1 C1 H3 -BOND 5 2 3 1 C2 O1 -BOND 6 2 4 1 C2 C3 -BOND 7 2 8 1 C2 C6 -BOND 8 3 37 1 O1 H4 -BOND 9 4 5 1 C3 C4 -BOND 10 4 38 1 C3 H5 -BOND 11 4 39 1 C3 H6 -BOND 12 5 6 1 C4 N1 -BOND 13 5 40 1 C4 H7 -BOND 14 5 41 1 C4 H8 -BOND 15 6 7 1 N1 C5 -BOND 16 6 9 1 N1 C7 -BOND 17 7 8 1 C5 C6 -BOND 18 7 42 1 C5 H9 -BOND 19 7 43 1 C5 H10 -BOND 20 8 44 1 C6 H11 -BOND 21 8 45 1 C6 H12 -BOND 22 9 10 7 C7 C8 -BOND 23 9 33 8 C7 C25 -BOND 24 10 11 8 C8 C9 -BOND 25 10 46 1 C8 H13 -BOND 26 11 12 7 C9 C10 -BOND 27 11 47 1 C9 H14 -BOND 28 12 13 1 C10 N2 -BOND 29 12 32 8 C10 C24 -BOND 30 13 14 1 N2 C11 -BOND 31 13 48 1 N2 H15 -BOND 32 14 15 8 C11 N3 -BOND 33 14 22 7 C11 C16 -BOND 34 15 16 7 N3 C12 -BOND 35 16 17 8 C12 C13 -BOND 36 16 23 1 C12 C17 -BOND 37 17 18 7 C13 N4 -BOND 38 17 49 1 C13 H16 -BOND 39 18 19 1 N4 C14 -BOND 40 18 22 7 N4 C16 -BOND 41 19 20 2 C14 C15 -BOND 42 19 50 1 C14 H17 -BOND 43 20 21 1 C15 N5 -BOND 44 20 51 1 C15 H18 -BOND 45 21 22 2 N5 C16 -BOND 46 23 24 7 C17 C18 -BOND 47 23 31 8 C17 C23 -BOND 48 24 25 8 C18 C19 -BOND 49 24 52 1 C18 H19 -BOND 50 25 26 7 C19 C20 -BOND 51 25 53 1 C19 H20 -BOND 52 26 27 1 C20 C21 -BOND 53 26 30 8 C20 C22 -BOND 54 27 28 2 C21 N6 -BOND 55 27 54 1 C21 H21 -BOND 56 28 29 1 N6 N7 -BOND 57 29 30 1 N7 C22 -BOND 58 29 55 1 N7 H22 -BOND 59 30 31 7 C22 C23 -BOND 60 31 56 1 C23 H23 -BOND 61 32 33 7 C24 C25 -BOND 62 32 57 1 C24 H24 -BOND 63 33 58 1 C25 H25 diff --git a/atm/syk/input/forcefield/CHEMBL3265031/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265031/ligand.stxff deleted file mode 100644 index f43e1b2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/ligand.stxff +++ /dev/null @@ -1,178 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype nh LJ12_6 14.010 3.1900 0.2150 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 oh harmonic 1.423 293.40 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan -bondterm c3 nh harmonic 1.464 261.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca nh harmonic 1.386 347.10 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 c3 oh harmonic 110.190 84.600 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 oh ho harmonic 107.260 49.000 gaff nan nan -angleterm c3 c3 nh harmonic 110.460 83.500 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 nh c3 harmonic 114.510 65.100 gaff nan nan -angleterm c3 nh ca harmonic 119.980 65.200 gaff nan nan -angleterm h1 c3 nh harmonic 109.790 61.200 gaff nan nan -angleterm ca ca nh harmonic 120.950 86.200 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nh amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 oh amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm hc c3 c3 oh amber 0.5100 0.0000 0.1800 0.0000 gaff nan nan -dihedralterm c3 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nh ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nh c3 amber 0.0000 0.7330 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 c3 nh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm c3 c3 nh ca amber 1.1 gaff nan nan -improperterm ca ca ca nh amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265031/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265031/vacuum.frcmod deleted file mode 100644 index 2d5b4c9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/vacuum.frcmod +++ /dev/null @@ -1,505 +0,0 @@ -Force Field parameters of DOVPFYVNKOVWHA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 293.400 1.423 -ab-ae 232.500 1.538 -ab-aj 232.500 1.538 -ad-bw 563.500 0.973 -ae-af 232.500 1.538 -ae-bx 375.900 1.097 -ae-by 375.900 1.097 -af-ah 261.800 1.464 -af-bz 375.900 1.097 -af-cb 375.900 1.097 -ah-ai 261.800 1.464 -ah-ak 347.100 1.386 -ai-aj 232.500 1.538 -ai-ci 375.900 1.097 -ai-cj 375.900 1.097 -aj-ck 375.900 1.097 -aj-cm 375.900 1.097 -ak-an 378.600 1.398 -ak-bs 378.600 1.398 -an-ao 378.600 1.398 -an-cn 395.700 1.086 -ao-ap 378.600 1.398 -ao-ct 395.700 1.086 -ap-aq 347.100 1.386 -ap-bq 378.600 1.398 -aq-av 363.500 1.373 -aq-cw 529.500 1.012 -av-aw 450.700 1.317 -av-bf 340.200 1.428 -aw-ax 369.100 1.369 -ax-ay 416.100 1.373 -ax-bg 308.200 1.456 -ay-az 354.500 1.380 -ay-da 403.900 1.082 -az-bb 354.500 1.380 -az-bf 354.500 1.380 -bb-bc 416.100 1.373 -bb-db 403.900 1.082 -bc-bd 369.100 1.369 -bc-dc 403.900 1.082 -bd-bf 450.700 1.317 -bg-bh 378.600 1.398 -bg-bp 378.600 1.398 -bh-bj 378.600 1.398 -bh-dd 395.700 1.086 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 308.200 1.456 -bk-bo 378.600 1.398 -bl-bm 450.700 1.317 -bl-df 403.900 1.082 -bm-bn 302.400 1.354 -bn-bo 349.500 1.384 -bn-dg 535.100 1.010 -bo-bp 378.600 1.398 -bp-dh 395.700 1.086 -bq-bs 378.600 1.398 -bq-di 395.700 1.086 -bs-dj 395.700 1.086 - -ANGLE -aa-ab-ad 84.600 110.190 -aa-ab-ae 64.900 111.510 -aa-ab-aj 64.900 111.510 -ab-aa-bt 46.800 109.800 -ab-aa-bu 46.800 109.800 -ab-aa-bv 46.800 109.800 -ab-ad-bw 49.000 107.260 -ab-ae-af 64.900 111.510 -ab-ae-bx 46.800 109.800 -ab-ae-by 46.800 109.800 -ab-aj-ai 64.900 111.510 -ab-aj-ck 46.800 109.800 -ab-aj-cm 46.800 109.800 -ad-ab-ae 84.600 110.190 -ad-ab-aj 84.600 110.190 -ae-ab-aj 64.900 111.510 -ae-af-ah 83.500 110.460 -ae-af-bz 46.900 109.560 -ae-af-cb 46.900 109.560 -af-ae-bx 46.800 109.800 -af-ae-by 46.800 109.800 -af-ah-ai 65.100 114.510 -af-ah-ak 65.200 119.980 -ah-af-bz 61.200 109.790 -ah-af-cb 61.200 109.790 -ah-ai-aj 83.500 110.460 -ah-ai-ci 61.200 109.790 -ah-ai-cj 61.200 109.790 -ah-ak-an 86.200 120.950 -ah-ak-bs 86.200 120.950 -ai-ah-ak 65.200 119.980 -ai-aj-ck 46.800 109.800 -ai-aj-cm 46.800 109.800 -aj-ai-ci 46.900 109.560 -aj-ai-cj 46.900 109.560 -ak-an-ao 68.800 120.020 -ak-an-cn 48.700 119.880 -ak-bs-bq 68.800 120.020 -ak-bs-dj 48.700 119.880 -an-ak-bs 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-ct 48.700 119.880 -ao-an-cn 48.700 119.880 -ao-ap-aq 86.200 120.950 -ao-ap-bq 68.800 120.020 -ap-ao-ct 48.700 119.880 -ap-aq-av 64.900 129.800 -ap-aq-cw 48.800 116.070 -ap-bq-bs 68.800 120.020 -ap-bq-di 48.700 119.880 -aq-ap-bq 86.200 120.950 -aq-av-aw 111.700 120.650 -aq-av-bf 86.000 119.720 -av-aq-cw 49.300 115.630 -av-aw-ax 73.900 105.490 -av-bf-az 86.500 117.770 -av-bf-bd 90.300 112.560 -aw-av-bf 90.300 112.560 -aw-ax-ay 91.100 111.650 -aw-ax-bg 84.900 120.590 -ax-ay-az 92.700 106.990 -ax-ay-da 47.800 128.480 -ax-bg-bh 67.100 120.790 -ax-bg-bp 67.100 120.790 -ay-ax-bg 69.800 113.510 -ay-az-bb 70.500 109.900 -ay-az-bf 70.500 109.900 -az-ay-da 61.500 120.530 -az-bb-bc 92.700 106.990 -az-bb-db 61.500 120.530 -az-bf-bd 115.500 112.220 -bb-az-bf 70.500 109.900 -bb-bc-bd 91.100 111.650 -bb-bc-dc 47.800 128.480 -bc-bb-db 47.800 128.480 -bc-bd-bf 73.900 105.490 -bd-bc-dc 61.700 121.140 -bg-bh-bj 68.800 120.020 -bg-bh-dd 48.700 119.880 -bg-bp-bo 68.800 120.020 -bg-bp-dh 48.700 119.880 -bh-bg-bp 68.800 120.020 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bj-bh-dd 48.700 119.880 -bj-bk-bl 67.100 120.790 -bj-bk-bo 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bl-bm 85.300 123.240 -bk-bl-df 45.400 129.250 -bk-bo-bn 87.200 118.340 -bk-bo-bp 68.800 120.020 -bl-bk-bo 67.100 120.790 -bl-bm-bn 93.800 103.820 -bm-bl-df 64.300 118.470 -bm-bn-bo 85.900 117.850 -bm-bn-dg 61.400 119.550 -bn-bo-bp 87.200 118.340 -bo-bn-dg 47.000 125.540 -bo-bp-dh 48.700 119.880 -bq-bs-dj 48.700 119.880 -bs-bq-di 48.700 119.880 -bt-aa-bu 39.000 107.580 -bt-aa-bv 39.000 107.580 -bu-aa-bv 39.000 107.580 -bx-ae-by 39.000 107.580 -bz-af-cb 38.800 108.460 -ci-ai-cj 38.800 108.460 -ck-aj-cm 39.000 107.580 - -DIHE -aa-ab-ad-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bx 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bx 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bx 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ai 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ck 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ck 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-cm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-cm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-aa-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-aa-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-ad-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-bx 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-bz 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-cb 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-ci 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-cj 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bf 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bq-bs-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-da 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-av-aq-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-ay-da 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ax-ay-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-df 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-dg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-df 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bl-df 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bg-bh-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-ao-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-aq-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ak-an-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ai-aj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ai-aj-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ai-aj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ai-aj-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-an-ao-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bq-bs-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ah-an-ak-bs 1.100000 180.000 2.0 -ak-ao-an-cn 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-bq 1.100000 180.000 2.0 -aq-aw-av-bf 1.100000 180.000 2.0 -aw-ay-ax-bg 1.100000 180.000 2.0 -ax-az-ay-da 1.100000 180.000 2.0 -ay-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-db 1.100000 180.000 2.0 -bb-bd-bc-dc 1.100000 180.000 2.0 -av-az-bf-bd 1.100000 180.000 2.0 -ax-bh-bg-bp 1.100000 180.000 2.0 -bg-bj-bh-dd 1.100000 180.000 2.0 -bh-bk-bj-de 1.100000 180.000 2.0 -bj-bl-bk-bo 1.100000 180.000 2.0 -bk-bm-bl-df 1.100000 180.000 2.0 -bm-bo-bn-dg 1.100000 180.000 2.0 -bk-bn-bo-bp 1.100000 180.000 2.0 -bg-bo-bp-dh 1.100000 180.000 2.0 -ap-bs-bq-di 1.100000 180.000 2.0 -ak-bq-bs-dj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.82001 0.09300 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.79032 0.21500 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.84027 0.15450 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.79919 0.20420 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.89931 0.09410 -bn 1.79919 0.20420 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 0.30189 0.00470 -bx 1.45931 0.02080 -by 1.45931 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 0.62100 0.01000 -da 1.42350 0.01610 -db 1.42350 0.01610 -dc 1.42350 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.42350 0.01610 -dg 0.62100 0.01000 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265031/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265031/vacuum.mol2 deleted file mode 100644 index d01a06d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/vacuum.mol2 +++ /dev/null @@ -1,130 +0,0 @@ -@MOLECULE -LIG -58 63 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.835 -5.513 14.365 aa 1 LIG -0.312741 - 2 C2 -6.247 -4.126 14.520 ab 1 LIG 0.383026 - 3 O1 -7.299 -3.182 14.633 ad 1 LIG -0.729434 - 4 C3 -5.394 -4.037 15.796 ae 1 LIG -0.066128 - 5 C4 -4.671 -2.704 15.925 af 1 LIG 0.074870 - 6 N1 -3.860 -2.351 14.745 ah 1 LIG -0.392051 - 7 C5 -4.632 -2.396 13.492 ai 1 LIG 0.074870 - 8 C6 -5.366 -3.738 13.316 aj 1 LIG -0.066128 - 9 C7 -2.509 -2.108 14.819 ak 1 LIG 0.258631 - 10 C8 -1.913 -1.094 14.052 an 1 LIG -0.211593 - 11 C9 -0.545 -0.820 14.195 ao 1 LIG -0.212018 - 12 C10 0.227 -1.589 15.086 ap 1 LIG 0.267420 - 13 N2 1.609 -1.371 15.317 aq 1 LIG -0.571606 - 14 C11 2.536 -0.447 14.761 av 1 LIG 0.445185 - 15 N3 2.174 0.380 13.733 aw 1 LIG -0.558312 - 16 C12 3.109 1.239 13.218 ax 1 LIG 0.211366 - 17 C13 4.416 1.282 13.699 ay 1 LIG -0.118825 - 18 N4 4.744 0.489 14.757 az 1 LIG 0.061100 - 19 C14 5.898 0.379 15.485 bb 1 LIG -0.164435 - 20 C15 5.591 -0.529 16.526 bc 1 LIG 0.030118 - 21 N5 4.379 -1.045 16.370 bd 1 LIG -0.518118 - 22 C16 3.837 -0.396 15.325 bf 1 LIG 0.172474 - 23 C17 2.634 2.161 12.121 bg 1 LIG 0.111095 - 24 C18 3.544 2.641 11.162 bh 1 LIG -0.200989 - 25 C19 3.147 3.463 10.109 bj 1 LIG -0.191241 - 26 C20 1.802 3.817 10.016 bk 1 LIG 0.061481 - 27 C21 0.993 4.596 9.118 bl 1 LIG -0.012821 - 28 N6 -0.248 4.606 9.514 bm 1 LIG -0.402986 - 29 N7 -0.336 3.892 10.629 bn 1 LIG -0.020635 - 30 C22 0.885 3.360 10.996 bo 1 LIG 0.071013 - 31 C23 1.271 2.538 12.062 bp 1 LIG -0.253213 - 32 C24 -0.383 -2.614 15.811 bq 1 LIG -0.212018 - 33 C25 -1.732 -2.860 15.685 bs 1 LIG -0.211593 - 34 H1 -6.047 -6.263 14.337 bt 1 LIG 0.075504 - 35 H2 -7.407 -5.575 13.442 bu 1 LIG 0.075504 - 36 H3 -7.497 -5.739 15.197 bv 1 LIG 0.075504 - 37 H4 -7.848 -3.452 15.375 bw 1 LIG 0.460922 - 38 H5 -6.006 -4.222 16.681 bx 1 LIG 0.022812 - 39 H6 -4.654 -4.842 15.812 by 1 LIG 0.022812 - 40 H7 -4.049 -2.706 16.828 bz 1 LIG 0.048587 - 41 H8 -5.382 -1.893 16.095 cb 1 LIG 0.048587 - 42 H9 -3.948 -2.256 12.653 ci 1 LIG 0.048587 - 43 H10 -5.357 -1.597 13.434 cj 1 LIG 0.048587 - 44 H11 -5.979 -3.729 12.411 ck 1 LIG 0.022812 - 45 H12 -4.638 -4.532 13.130 cm 1 LIG 0.022812 - 46 H13 -2.517 -0.495 13.381 cn 1 LIG 0.137756 - 47 H14 -0.109 -0.019 13.634 ct 1 LIG 0.155533 - 48 H15 2.006 -1.973 16.022 cw 1 LIG 0.359684 - 49 H16 5.178 1.958 13.337 da 1 LIG 0.120027 - 50 H17 6.784 0.956 15.275 db 1 LIG 0.146691 - 51 H18 6.231 -0.805 17.348 dc 1 LIG 0.145902 - 52 H19 4.584 2.348 11.225 dd 1 LIG 0.137416 - 53 H20 3.860 3.805 9.380 de 1 LIG 0.142422 - 54 H21 1.302 5.119 8.232 df 1 LIG 0.148915 - 55 H22 -1.225 3.789 11.095 dg 1 LIG 0.284326 - 56 H23 0.569 2.207 12.805 dh 1 LIG 0.159245 - 57 H24 0.200 -3.216 16.490 di 1 LIG 0.155533 - 58 H25 -2.185 -3.657 16.261 dj 1 LIG 0.137756 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 4 1 - 7 2 8 1 - 8 3 37 1 - 9 4 5 1 - 10 4 38 1 - 11 4 39 1 - 12 5 6 1 - 13 5 40 1 - 14 5 41 1 - 15 6 7 1 - 16 6 9 1 - 17 7 8 1 - 18 7 42 1 - 19 7 43 1 - 20 8 44 1 - 21 8 45 1 - 22 9 10 2 - 23 9 33 1 - 24 10 11 1 - 25 10 46 1 - 26 11 12 2 - 27 11 47 1 - 28 12 13 1 - 29 12 32 1 - 30 13 14 1 - 31 13 48 1 - 32 14 15 2 - 33 14 22 1 - 34 15 16 1 - 35 16 17 2 - 36 16 23 1 - 37 17 18 1 - 38 17 49 1 - 39 18 19 1 - 40 18 22 1 - 41 19 20 2 - 42 19 50 1 - 43 20 21 1 - 44 20 51 1 - 45 21 22 2 - 46 23 24 2 - 47 23 31 1 - 48 24 25 1 - 49 24 52 1 - 50 25 26 2 - 51 25 53 1 - 52 26 27 1 - 53 26 30 1 - 54 27 28 2 - 55 27 54 1 - 56 28 29 1 - 57 29 30 1 - 58 29 55 1 - 59 30 31 2 - 60 31 56 1 - 61 32 33 2 - 62 32 57 1 - 63 33 58 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265031/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265031/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265031/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265031/vacuum_gaff.frcmod deleted file mode 100644 index 2d5b4c9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/vacuum_gaff.frcmod +++ /dev/null @@ -1,505 +0,0 @@ -Force Field parameters of DOVPFYVNKOVWHA-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 -di 1.008 -dj 1.008 - -BOND -aa-ab 232.500 1.538 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 293.400 1.423 -ab-ae 232.500 1.538 -ab-aj 232.500 1.538 -ad-bw 563.500 0.973 -ae-af 232.500 1.538 -ae-bx 375.900 1.097 -ae-by 375.900 1.097 -af-ah 261.800 1.464 -af-bz 375.900 1.097 -af-cb 375.900 1.097 -ah-ai 261.800 1.464 -ah-ak 347.100 1.386 -ai-aj 232.500 1.538 -ai-ci 375.900 1.097 -ai-cj 375.900 1.097 -aj-ck 375.900 1.097 -aj-cm 375.900 1.097 -ak-an 378.600 1.398 -ak-bs 378.600 1.398 -an-ao 378.600 1.398 -an-cn 395.700 1.086 -ao-ap 378.600 1.398 -ao-ct 395.700 1.086 -ap-aq 347.100 1.386 -ap-bq 378.600 1.398 -aq-av 363.500 1.373 -aq-cw 529.500 1.012 -av-aw 450.700 1.317 -av-bf 340.200 1.428 -aw-ax 369.100 1.369 -ax-ay 416.100 1.373 -ax-bg 308.200 1.456 -ay-az 354.500 1.380 -ay-da 403.900 1.082 -az-bb 354.500 1.380 -az-bf 354.500 1.380 -bb-bc 416.100 1.373 -bb-db 403.900 1.082 -bc-bd 369.100 1.369 -bc-dc 403.900 1.082 -bd-bf 450.700 1.317 -bg-bh 378.600 1.398 -bg-bp 378.600 1.398 -bh-bj 378.600 1.398 -bh-dd 395.700 1.086 -bj-bk 378.600 1.398 -bj-de 395.700 1.086 -bk-bl 308.200 1.456 -bk-bo 378.600 1.398 -bl-bm 450.700 1.317 -bl-df 403.900 1.082 -bm-bn 302.400 1.354 -bn-bo 349.500 1.384 -bn-dg 535.100 1.010 -bo-bp 378.600 1.398 -bp-dh 395.700 1.086 -bq-bs 378.600 1.398 -bq-di 395.700 1.086 -bs-dj 395.700 1.086 - -ANGLE -aa-ab-ad 84.600 110.190 -aa-ab-ae 64.900 111.510 -aa-ab-aj 64.900 111.510 -ab-aa-bt 46.800 109.800 -ab-aa-bu 46.800 109.800 -ab-aa-bv 46.800 109.800 -ab-ad-bw 49.000 107.260 -ab-ae-af 64.900 111.510 -ab-ae-bx 46.800 109.800 -ab-ae-by 46.800 109.800 -ab-aj-ai 64.900 111.510 -ab-aj-ck 46.800 109.800 -ab-aj-cm 46.800 109.800 -ad-ab-ae 84.600 110.190 -ad-ab-aj 84.600 110.190 -ae-ab-aj 64.900 111.510 -ae-af-ah 83.500 110.460 -ae-af-bz 46.900 109.560 -ae-af-cb 46.900 109.560 -af-ae-bx 46.800 109.800 -af-ae-by 46.800 109.800 -af-ah-ai 65.100 114.510 -af-ah-ak 65.200 119.980 -ah-af-bz 61.200 109.790 -ah-af-cb 61.200 109.790 -ah-ai-aj 83.500 110.460 -ah-ai-ci 61.200 109.790 -ah-ai-cj 61.200 109.790 -ah-ak-an 86.200 120.950 -ah-ak-bs 86.200 120.950 -ai-ah-ak 65.200 119.980 -ai-aj-ck 46.800 109.800 -ai-aj-cm 46.800 109.800 -aj-ai-ci 46.900 109.560 -aj-ai-cj 46.900 109.560 -ak-an-ao 68.800 120.020 -ak-an-cn 48.700 119.880 -ak-bs-bq 68.800 120.020 -ak-bs-dj 48.700 119.880 -an-ak-bs 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-ct 48.700 119.880 -ao-an-cn 48.700 119.880 -ao-ap-aq 86.200 120.950 -ao-ap-bq 68.800 120.020 -ap-ao-ct 48.700 119.880 -ap-aq-av 64.900 129.800 -ap-aq-cw 48.800 116.070 -ap-bq-bs 68.800 120.020 -ap-bq-di 48.700 119.880 -aq-ap-bq 86.200 120.950 -aq-av-aw 111.700 120.650 -aq-av-bf 86.000 119.720 -av-aq-cw 49.300 115.630 -av-aw-ax 73.900 105.490 -av-bf-az 86.500 117.770 -av-bf-bd 90.300 112.560 -aw-av-bf 90.300 112.560 -aw-ax-ay 91.100 111.650 -aw-ax-bg 84.900 120.590 -ax-ay-az 92.700 106.990 -ax-ay-da 47.800 128.480 -ax-bg-bh 67.100 120.790 -ax-bg-bp 67.100 120.790 -ay-ax-bg 69.800 113.510 -ay-az-bb 70.500 109.900 -ay-az-bf 70.500 109.900 -az-ay-da 61.500 120.530 -az-bb-bc 92.700 106.990 -az-bb-db 61.500 120.530 -az-bf-bd 115.500 112.220 -bb-az-bf 70.500 109.900 -bb-bc-bd 91.100 111.650 -bb-bc-dc 47.800 128.480 -bc-bb-db 47.800 128.480 -bc-bd-bf 73.900 105.490 -bd-bc-dc 61.700 121.140 -bg-bh-bj 68.800 120.020 -bg-bh-dd 48.700 119.880 -bg-bp-bo 68.800 120.020 -bg-bp-dh 48.700 119.880 -bh-bg-bp 68.800 120.020 -bh-bj-bk 68.800 120.020 -bh-bj-de 48.700 119.880 -bj-bh-dd 48.700 119.880 -bj-bk-bl 67.100 120.790 -bj-bk-bo 68.800 120.020 -bk-bj-de 48.700 119.880 -bk-bl-bm 85.300 123.240 -bk-bl-df 45.400 129.250 -bk-bo-bn 87.200 118.340 -bk-bo-bp 68.800 120.020 -bl-bk-bo 67.100 120.790 -bl-bm-bn 93.800 103.820 -bm-bl-df 64.300 118.470 -bm-bn-bo 85.900 117.850 -bm-bn-dg 61.400 119.550 -bn-bo-bp 87.200 118.340 -bo-bn-dg 47.000 125.540 -bo-bp-dh 48.700 119.880 -bq-bs-dj 48.700 119.880 -bs-bq-di 48.700 119.880 -bt-aa-bu 39.000 107.580 -bt-aa-bv 39.000 107.580 -bu-aa-bv 39.000 107.580 -bx-ae-by 39.000 107.580 -bz-af-cb 38.800 108.460 -ci-ai-cj 38.800 108.460 -ck-aj-cm 39.000 107.580 - -DIHE -aa-ab-ad-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bx 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-cj 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bx 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bx 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-by 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ai 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ck 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ck 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-cm 1 0.510000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-cm 1 0.180000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aa-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-ad-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ck 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-cm 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-aa-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-aa-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-aa-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-ad-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-bx 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-by 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-bz 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-cb 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-ci 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-cj 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bf 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bq-bs-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-di 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-da 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-db 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-av-aq-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-ay-da 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-db 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-dc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ax-ay-da 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-df 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-dg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-df 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bl-df 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bg-bh-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dg 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-ao-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-aq-cw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ak-an-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ae-af-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ai-aj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-ai-aj-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ai-aj-ck 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ai-aj-cm 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cn-an-ao-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bb-bc-dc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-bh-bj-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -di-bq-bs-dj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ah-an-ak-bs 1.100000 180.000 2.0 -ak-ao-an-cn 1.100000 180.000 2.0 -an-ap-ao-ct 1.100000 180.000 2.0 -ao-aq-ap-bq 1.100000 180.000 2.0 -aq-aw-av-bf 1.100000 180.000 2.0 -aw-ay-ax-bg 1.100000 180.000 2.0 -ax-az-ay-da 1.100000 180.000 2.0 -ay-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-db 1.100000 180.000 2.0 -bb-bd-bc-dc 1.100000 180.000 2.0 -av-az-bf-bd 1.100000 180.000 2.0 -ax-bh-bg-bp 1.100000 180.000 2.0 -bg-bj-bh-dd 1.100000 180.000 2.0 -bh-bk-bj-de 1.100000 180.000 2.0 -bj-bl-bk-bo 1.100000 180.000 2.0 -bk-bm-bl-df 1.100000 180.000 2.0 -bm-bo-bn-dg 1.100000 180.000 2.0 -bk-bn-bo-bp 1.100000 180.000 2.0 -bg-bo-bp-dh 1.100000 180.000 2.0 -ap-bs-bq-di 1.100000 180.000 2.0 -ak-bq-bs-dj 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.82001 0.09300 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.79032 0.21500 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.84027 0.15450 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.79919 0.20420 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.89931 0.09410 -bn 1.79919 0.20420 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 0.30189 0.00470 -bx 1.45931 0.02080 -by 1.45931 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.35930 0.02080 -ck 1.45931 0.02080 -cm 1.45931 0.02080 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 0.62100 0.01000 -da 1.42350 0.01610 -db 1.42350 0.01610 -dc 1.42350 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.42350 0.01610 -dg 0.62100 0.01000 -dh 1.47351 0.01610 -di 1.47351 0.01610 -dj 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265031/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265031/vacuum_stxat.mol2 deleted file mode 100644 index c3dedf5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/vacuum_stxat.mol2 +++ /dev/null @@ -1,130 +0,0 @@ -@MOLECULE -LIG -58 63 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.835 -5.513 14.365 c3 1 LIG -0.312741 - 2 C2 -6.247 -4.126 14.520 c3 1 LIG 0.383026 - 3 O1 -7.299 -3.182 14.633 oh 1 LIG -0.729434 - 4 C3 -5.394 -4.037 15.796 c3 1 LIG -0.066128 - 5 C4 -4.671 -2.704 15.925 c3 1 LIG 0.074870 - 6 N1 -3.860 -2.351 14.745 nh 1 LIG -0.392051 - 7 C5 -4.632 -2.396 13.492 c3 1 LIG 0.074870 - 8 C6 -5.366 -3.738 13.316 c3 1 LIG -0.066128 - 9 C7 -2.509 -2.108 14.819 ca 1 LIG 0.258631 - 10 C8 -1.913 -1.094 14.052 ca 1 LIG -0.211593 - 11 C9 -0.545 -0.820 14.195 ca 1 LIG -0.212018 - 12 C10 0.227 -1.589 15.086 ca 1 LIG 0.267420 - 13 N2 1.609 -1.371 15.317 nu 1 LIG -0.571606 - 14 C11 2.536 -0.447 14.761 cc 1 LIG 0.445185 - 15 N3 2.174 0.380 13.733 nd 1 LIG -0.558312 - 16 C12 3.109 1.239 13.218 cd 1 LIG 0.211366 - 17 C13 4.416 1.282 13.699 cc 1 LIG -0.118825 - 18 N4 4.744 0.489 14.757 na 1 LIG 0.061100 - 19 C14 5.898 0.379 15.485 cc 1 LIG -0.164435 - 20 C15 5.591 -0.529 16.526 cd 1 LIG 0.030118 - 21 N5 4.379 -1.045 16.370 nd 1 LIG -0.518118 - 22 C16 3.837 -0.396 15.325 cc 1 LIG 0.172474 - 23 C17 2.634 2.161 12.121 ca 1 LIG 0.111095 - 24 C18 3.544 2.641 11.162 ca 1 LIG -0.200989 - 25 C19 3.147 3.463 10.109 ca 1 LIG -0.191241 - 26 C20 1.802 3.817 10.016 ca 1 LIG 0.061481 - 27 C21 0.993 4.596 9.118 cc 1 LIG -0.012821 - 28 N6 -0.248 4.606 9.514 nd 1 LIG -0.402986 - 29 N7 -0.336 3.892 10.629 na 1 LIG -0.020635 - 30 C22 0.885 3.360 10.996 ca 1 LIG 0.071013 - 31 C23 1.271 2.538 12.062 ca 1 LIG -0.253213 - 32 C24 -0.383 -2.614 15.811 ca 1 LIG -0.212018 - 33 C25 -1.732 -2.860 15.685 ca 1 LIG -0.211593 - 34 H1 -6.047 -6.263 14.337 hc 1 LIG 0.075504 - 35 H2 -7.407 -5.575 13.442 hc 1 LIG 0.075504 - 36 H3 -7.497 -5.739 15.197 hc 1 LIG 0.075504 - 37 H4 -7.848 -3.452 15.375 ho 1 LIG 0.460922 - 38 H5 -6.006 -4.222 16.681 hc 1 LIG 0.022812 - 39 H6 -4.654 -4.842 15.812 hc 1 LIG 0.022812 - 40 H7 -4.049 -2.706 16.828 h1 1 LIG 0.048587 - 41 H8 -5.382 -1.893 16.095 h1 1 LIG 0.048587 - 42 H9 -3.948 -2.256 12.653 h1 1 LIG 0.048587 - 43 H10 -5.357 -1.597 13.434 h1 1 LIG 0.048587 - 44 H11 -5.979 -3.729 12.411 hc 1 LIG 0.022812 - 45 H12 -4.638 -4.532 13.130 hc 1 LIG 0.022812 - 46 H13 -2.517 -0.495 13.381 ha 1 LIG 0.137756 - 47 H14 -0.109 -0.019 13.634 ha 1 LIG 0.155533 - 48 H15 2.006 -1.973 16.022 hn 1 LIG 0.359684 - 49 H16 5.178 1.958 13.337 h4 1 LIG 0.120027 - 50 H17 6.784 0.956 15.275 h4 1 LIG 0.146691 - 51 H18 6.231 -0.805 17.348 h4 1 LIG 0.145902 - 52 H19 4.584 2.348 11.225 ha 1 LIG 0.137416 - 53 H20 3.860 3.805 9.380 ha 1 LIG 0.142422 - 54 H21 1.302 5.119 8.232 h4 1 LIG 0.148915 - 55 H22 -1.225 3.789 11.095 hn 1 LIG 0.284326 - 56 H23 0.569 2.207 12.805 ha 1 LIG 0.159245 - 57 H24 0.200 -3.216 16.490 ha 1 LIG 0.155533 - 58 H25 -2.185 -3.657 16.261 ha 1 LIG 0.137756 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 4 1 - 7 2 8 1 - 8 3 37 1 - 9 4 5 1 - 10 4 38 1 - 11 4 39 1 - 12 5 6 1 - 13 5 40 1 - 14 5 41 1 - 15 6 7 1 - 16 6 9 1 - 17 7 8 1 - 18 7 42 1 - 19 7 43 1 - 20 8 44 1 - 21 8 45 1 - 22 9 10 2 - 23 9 33 1 - 24 10 11 1 - 25 10 46 1 - 26 11 12 2 - 27 11 47 1 - 28 12 13 1 - 29 12 32 1 - 30 13 14 1 - 31 13 48 1 - 32 14 15 2 - 33 14 22 1 - 34 15 16 1 - 35 16 17 2 - 36 16 23 1 - 37 17 18 1 - 38 17 49 1 - 39 18 19 1 - 40 18 22 1 - 41 19 20 2 - 42 19 50 1 - 43 20 21 1 - 44 20 51 1 - 45 21 22 2 - 46 23 24 2 - 47 23 31 1 - 48 24 25 1 - 49 24 52 1 - 50 25 26 2 - 51 25 53 1 - 52 26 27 1 - 53 26 30 1 - 54 27 28 2 - 55 27 54 1 - 56 28 29 1 - 57 29 30 1 - 58 29 55 1 - 59 30 31 2 - 60 31 56 1 - 61 32 33 2 - 62 32 57 1 - 63 33 58 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265031/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265031/vacuum_sybyl.mol2 deleted file mode 100644 index ae1cfae..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265031/vacuum_sybyl.mol2 +++ /dev/null @@ -1,130 +0,0 @@ -@MOLECULE -LIG -58 63 -SMALL -USER_CHARGES -@ATOM - 1 C1 -6.835 -5.513 14.365 C.aa 1 LIG -0.312741 - 2 C2 -6.247 -4.126 14.520 C.ab 1 LIG 0.383026 - 3 O1 -7.299 -3.182 14.633 O.ad 1 LIG -0.729434 - 4 C3 -5.394 -4.037 15.796 C.ae 1 LIG -0.066128 - 5 C4 -4.671 -2.704 15.925 C.af 1 LIG 0.074870 - 6 N1 -3.860 -2.351 14.745 N.ah 1 LIG -0.392051 - 7 C5 -4.632 -2.396 13.492 C.ai 1 LIG 0.074870 - 8 C6 -5.366 -3.738 13.316 C.aj 1 LIG -0.066128 - 9 C7 -2.509 -2.108 14.819 C.ak 1 LIG 0.258631 - 10 C8 -1.913 -1.094 14.052 C.an 1 LIG -0.211593 - 11 C9 -0.545 -0.820 14.195 C.ao 1 LIG -0.212018 - 12 C10 0.227 -1.589 15.086 C.ap 1 LIG 0.267420 - 13 N2 1.609 -1.371 15.317 N.aq 1 LIG -0.571606 - 14 C11 2.536 -0.447 14.761 C.av 1 LIG 0.445185 - 15 N3 2.174 0.380 13.733 N.aw 1 LIG -0.558312 - 16 C12 3.109 1.239 13.218 C.ax 1 LIG 0.211366 - 17 C13 4.416 1.282 13.699 C.ay 1 LIG -0.118825 - 18 N4 4.744 0.489 14.757 N.az 1 LIG 0.061100 - 19 C14 5.898 0.379 15.485 C.bb 1 LIG -0.164435 - 20 C15 5.591 -0.529 16.526 C.bc 1 LIG 0.030118 - 21 N5 4.379 -1.045 16.370 N.bd 1 LIG -0.518118 - 22 C16 3.837 -0.396 15.325 C.bf 1 LIG 0.172474 - 23 C17 2.634 2.161 12.121 C.bg 1 LIG 0.111095 - 24 C18 3.544 2.641 11.162 C.bh 1 LIG -0.200989 - 25 C19 3.147 3.463 10.109 C.bj 1 LIG -0.191241 - 26 C20 1.802 3.817 10.016 C.bk 1 LIG 0.061481 - 27 C21 0.993 4.596 9.118 C.bl 1 LIG -0.012821 - 28 N6 -0.248 4.606 9.514 N.bm 1 LIG -0.402986 - 29 N7 -0.336 3.892 10.629 N.bn 1 LIG -0.020635 - 30 C22 0.885 3.360 10.996 C.bo 1 LIG 0.071013 - 31 C23 1.271 2.538 12.062 C.bp 1 LIG -0.253213 - 32 C24 -0.383 -2.614 15.811 C.bq 1 LIG -0.212018 - 33 C25 -1.732 -2.860 15.685 C.bs 1 LIG -0.211593 - 34 H1 -6.047 -6.263 14.337 H.bt 1 LIG 0.075504 - 35 H2 -7.407 -5.575 13.442 H.bu 1 LIG 0.075504 - 36 H3 -7.497 -5.739 15.197 H.bv 1 LIG 0.075504 - 37 H4 -7.848 -3.452 15.375 H.bw 1 LIG 0.460922 - 38 H5 -6.006 -4.222 16.681 H.bx 1 LIG 0.022812 - 39 H6 -4.654 -4.842 15.812 H.by 1 LIG 0.022812 - 40 H7 -4.049 -2.706 16.828 H.bz 1 LIG 0.048587 - 41 H8 -5.382 -1.893 16.095 H.cb 1 LIG 0.048587 - 42 H9 -3.948 -2.256 12.653 H.ci 1 LIG 0.048587 - 43 H10 -5.357 -1.597 13.434 H.cj 1 LIG 0.048587 - 44 H11 -5.979 -3.729 12.411 H.ck 1 LIG 0.022812 - 45 H12 -4.638 -4.532 13.130 H.cm 1 LIG 0.022812 - 46 H13 -2.517 -0.495 13.381 H.cn 1 LIG 0.137756 - 47 H14 -0.109 -0.019 13.634 H.ct 1 LIG 0.155533 - 48 H15 2.006 -1.973 16.022 H.cw 1 LIG 0.359684 - 49 H16 5.178 1.958 13.337 H.da 1 LIG 0.120027 - 50 H17 6.784 0.956 15.275 H.db 1 LIG 0.146691 - 51 H18 6.231 -0.805 17.348 H.dc 1 LIG 0.145902 - 52 H19 4.584 2.348 11.225 H.dd 1 LIG 0.137416 - 53 H20 3.860 3.805 9.380 H.de 1 LIG 0.142422 - 54 H21 1.302 5.119 8.232 H.df 1 LIG 0.148915 - 55 H22 -1.225 3.789 11.095 H.dg 1 LIG 0.284326 - 56 H23 0.569 2.207 12.805 H.dh 1 LIG 0.159245 - 57 H24 0.200 -3.216 16.490 H.di 1 LIG 0.155533 - 58 H25 -2.185 -3.657 16.261 H.dj 1 LIG 0.137756 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 2 4 1 - 7 2 8 1 - 8 3 37 1 - 9 4 5 1 - 10 4 38 1 - 11 4 39 1 - 12 5 6 1 - 13 5 40 1 - 14 5 41 1 - 15 6 7 1 - 16 6 9 1 - 17 7 8 1 - 18 7 42 1 - 19 7 43 1 - 20 8 44 1 - 21 8 45 1 - 22 9 10 2 - 23 9 33 1 - 24 10 11 1 - 25 10 46 1 - 26 11 12 2 - 27 11 47 1 - 28 12 13 1 - 29 12 32 1 - 30 13 14 1 - 31 13 48 1 - 32 14 15 2 - 33 14 22 1 - 34 15 16 1 - 35 16 17 2 - 36 16 23 1 - 37 17 18 1 - 38 17 49 1 - 39 18 19 1 - 40 18 22 1 - 41 19 20 2 - 42 19 50 1 - 43 20 21 1 - 44 20 51 1 - 45 21 22 2 - 46 23 24 2 - 47 23 31 1 - 48 24 25 1 - 49 24 52 1 - 50 25 26 2 - 51 25 53 1 - 52 26 27 1 - 53 26 30 1 - 54 27 28 2 - 55 27 54 1 - 56 28 29 1 - 57 29 30 1 - 58 29 55 1 - 59 30 31 2 - 60 31 56 1 - 61 32 33 2 - 62 32 57 1 - 63 33 58 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265032/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265032/L1.frcmod deleted file mode 100644 index 9baa23a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/L1.frcmod +++ /dev/null @@ -1,438 +0,0 @@ -Force Field parameters of XSMSNFMDVXXHGJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 15.999 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ah 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 261.800 1.464 -ab-bt 375.900 1.097 -ab-bu 375.900 1.097 -ad-ae 261.800 1.464 -ad-ai 347.100 1.386 -ae-af 232.500 1.538 -ae-bv 375.900 1.097 -ae-bw 375.900 1.097 -af-ah 284.800 1.432 -af-bx 375.900 1.097 -af-by 375.900 1.097 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 378.600 1.398 -ak-cb 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-ci 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-cj 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-ck 403.900 1.082 -az-bb 369.100 1.369 -az-cm 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 378.600 1.398 -bg-ct 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-cw 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-da 535.100 1.010 -bm-bn 378.600 1.398 -bn-db 395.700 1.086 -bo-bp 378.600 1.398 -bo-dc 395.700 1.086 -bp-dd 395.700 1.086 - -ANGLE -aa-ab-ad 83.500 110.460 -aa-ab-bt 46.900 109.560 -aa-ab-bu 46.900 109.560 -aa-ah-af 66.300 112.480 -ab-aa-ah 85.300 107.970 -ab-aa-bq 46.900 109.560 -ab-aa-bs 46.900 109.560 -ab-ad-ae 65.100 114.510 -ab-ad-ai 65.200 119.980 -ad-ab-bt 61.200 109.790 -ad-ab-bu 61.200 109.790 -ad-ae-af 83.500 110.460 -ad-ae-bv 61.200 109.790 -ad-ae-bw 61.200 109.790 -ad-ai-aj 86.200 120.950 -ad-ai-bp 86.200 120.950 -ae-ad-ai 65.200 119.980 -ae-af-ah 85.300 107.970 -ae-af-bx 46.900 109.560 -ae-af-by 46.900 109.560 -af-ae-bv 46.900 109.560 -af-ae-bw 46.900 109.560 -ah-aa-bq 62.400 109.780 -ah-aa-bs 62.400 109.780 -ah-af-bx 62.400 109.780 -ah-af-by 62.400 109.780 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-dd 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-cb 48.700 119.880 -ak-aj-bz 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-cb 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-ci 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dc 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-ci 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-cj 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-cj 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-ck 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cm 47.800 128.480 -az-ay-ck 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cm 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-db 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-ct 48.700 119.880 -bg-bf-cn 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-ct 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-cw 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-cw 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-da 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-da 47.000 125.540 -bm-bn-db 48.700 119.880 -bo-bp-dd 48.700 119.880 -bp-bo-dc 48.700 119.880 -bq-aa-bs 38.800 108.460 -bt-ab-bu 38.800 108.460 -bv-ae-bw 38.800 108.460 -bx-af-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-bx 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-by 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-aj 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-bp 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-aj 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-bp 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bq 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bs 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bv 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bt 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bu 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-cb 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-cj 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ay-bb-az-cm 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-ct 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-cw 1.100000 180.000 2.0 -bk-bm-bl-da 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-db 1.100000 180.000 2.0 -an-bp-bo-dc 1.100000 180.000 2.0 -ai-bo-bp-dd 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.79032 0.21500 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.77130 0.07260 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.42350 0.01610 -da 0.62100 0.01000 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265032/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265032/L1.mol2 deleted file mode 100644 index 5c98130..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/L1.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -L1 -52 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -5.253 -4.028 13.488 aa 1 L1 0.216451 - 2 C2 -4.559 -2.637 13.454 ab 1 L1 0.047523 - 3 N1 -3.892 -2.247 14.714 ad 1 L1 -0.396024 - 4 C3 -4.720 -2.629 15.867 ae 1 L1 0.047523 - 5 C4 -5.426 -3.989 15.840 af 1 L1 0.216451 - 6 O1 -6.118 -4.151 14.609 ah 1 L1 -0.477191 - 7 C5 -2.510 -2.076 14.803 ai 1 L1 0.256794 - 8 C6 -1.881 -1.110 14.018 aj 1 L1 -0.210562 - 9 C7 -0.520 -0.847 14.176 ak 1 L1 -0.211246 - 10 C8 0.236 -1.589 15.100 an 1 L1 0.269656 - 11 N2 1.609 -1.359 15.351 ao 1 L1 -0.571187 - 12 C9 2.529 -0.433 14.791 ap 1 L1 0.445557 - 13 N3 2.151 0.404 13.777 aq 1 L1 -0.557826 - 14 C10 3.086 1.241 13.232 av 1 L1 0.211575 - 15 C11 4.392 1.284 13.695 aw 1 L1 -0.118272 - 16 N4 4.735 0.500 14.755 ax 1 L1 0.061927 - 17 C12 5.892 0.398 15.479 ay 1 L1 -0.164050 - 18 C13 5.605 -0.548 16.496 az 1 L1 0.030591 - 19 N5 4.394 -1.060 16.351 bb 1 L1 -0.517511 - 20 C14 3.834 -0.388 15.331 bc 1 L1 0.172515 - 21 C15 2.617 2.145 12.122 bd 1 L1 0.110901 - 22 C16 3.538 2.636 11.169 bf 1 L1 -0.200992 - 23 C17 3.155 3.458 10.109 bg 1 L1 -0.191070 - 24 C18 1.809 3.818 10.015 bh 1 L1 0.061667 - 25 C19 1.000 4.611 9.124 bj 1 L1 -0.012793 - 26 N6 -0.240 4.615 9.530 bk 1 L1 -0.402559 - 27 N7 -0.327 3.878 10.634 bl 1 L1 -0.020361 - 28 C20 0.883 3.340 10.993 bm 1 L1 0.070975 - 29 C21 1.257 2.501 12.046 bn 1 L1 -0.253266 - 30 C22 -0.387 -2.595 15.835 bo 1 L1 -0.211246 - 31 C23 -1.750 -2.834 15.704 bp 1 L1 -0.210562 - 32 H1 -4.505 -4.820 13.533 bq 1 L1 0.016981 - 33 H2 -5.838 -4.196 12.584 bs 1 L1 0.016981 - 34 H3 -3.857 -2.618 12.618 bt 1 L1 0.049280 - 35 H4 -5.317 -1.895 13.232 bu 1 L1 0.049280 - 36 H5 -4.168 -2.495 16.797 bv 1 L1 0.049280 - 37 H6 -5.476 -1.845 15.909 bw 1 L1 0.049280 - 38 H7 -4.678 -4.769 15.976 bx 1 L1 0.016981 - 39 H8 -6.126 -4.049 16.679 by 1 L1 0.016981 - 40 H9 -2.463 -0.527 13.326 bz 1 L1 0.137483 - 41 H10 -0.077 -0.061 13.600 cb 1 L1 0.158259 - 42 H11 2.006 -1.948 16.069 ci 1 L1 0.360908 - 43 H12 5.149 1.947 13.304 cj 1 L1 0.121042 - 44 H13 6.769 0.997 15.271 ck 1 L1 0.147696 - 45 H14 6.255 -0.850 17.299 cm 1 L1 0.147039 - 46 H15 4.574 2.350 11.246 cn 1 L1 0.137670 - 47 H16 3.881 3.803 9.381 ct 1 L1 0.142978 - 48 H17 1.305 5.149 8.241 cw 1 L1 0.149448 - 49 H18 -1.212 3.767 11.107 da 1 L1 0.284743 - 50 H19 0.543 2.147 12.778 db 1 L1 0.158558 - 51 H20 0.197 -3.180 16.538 dc 1 L1 0.158259 - 52 H21 -2.213 -3.605 16.301 dd 1 L1 0.137483 -@BOND - 1 1 2 1 - 2 1 6 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 2 35 1 - 8 3 4 1 - 9 3 7 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 6 1 - 14 5 38 1 - 15 5 39 1 - 16 7 8 2 - 17 7 31 1 - 18 8 9 1 - 19 8 40 1 - 20 9 10 2 - 21 9 41 1 - 22 10 11 1 - 23 10 30 1 - 24 11 12 1 - 25 11 42 1 - 26 12 13 2 - 27 12 20 1 - 28 13 14 1 - 29 14 15 2 - 30 14 21 1 - 31 15 16 1 - 32 15 43 1 - 33 16 17 1 - 34 16 20 1 - 35 17 18 2 - 36 17 44 1 - 37 18 19 1 - 38 18 45 1 - 39 19 20 2 - 40 21 22 2 - 41 21 29 1 - 42 22 23 1 - 43 22 46 1 - 44 23 24 2 - 45 23 47 1 - 46 24 25 1 - 47 24 28 1 - 48 25 26 2 - 49 25 48 1 - 50 26 27 1 - 51 27 28 1 - 52 27 49 1 - 53 28 29 2 - 54 29 50 1 - 55 30 31 2 - 56 30 51 1 - 57 31 52 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265032/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265032/L2.frcmod deleted file mode 100644 index 9baa23a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/L2.frcmod +++ /dev/null @@ -1,438 +0,0 @@ -Force Field parameters of XSMSNFMDVXXHGJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 15.999 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ah 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 261.800 1.464 -ab-bt 375.900 1.097 -ab-bu 375.900 1.097 -ad-ae 261.800 1.464 -ad-ai 347.100 1.386 -ae-af 232.500 1.538 -ae-bv 375.900 1.097 -ae-bw 375.900 1.097 -af-ah 284.800 1.432 -af-bx 375.900 1.097 -af-by 375.900 1.097 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 378.600 1.398 -ak-cb 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-ci 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-cj 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-ck 403.900 1.082 -az-bb 369.100 1.369 -az-cm 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 378.600 1.398 -bg-ct 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-cw 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-da 535.100 1.010 -bm-bn 378.600 1.398 -bn-db 395.700 1.086 -bo-bp 378.600 1.398 -bo-dc 395.700 1.086 -bp-dd 395.700 1.086 - -ANGLE -aa-ab-ad 83.500 110.460 -aa-ab-bt 46.900 109.560 -aa-ab-bu 46.900 109.560 -aa-ah-af 66.300 112.480 -ab-aa-ah 85.300 107.970 -ab-aa-bq 46.900 109.560 -ab-aa-bs 46.900 109.560 -ab-ad-ae 65.100 114.510 -ab-ad-ai 65.200 119.980 -ad-ab-bt 61.200 109.790 -ad-ab-bu 61.200 109.790 -ad-ae-af 83.500 110.460 -ad-ae-bv 61.200 109.790 -ad-ae-bw 61.200 109.790 -ad-ai-aj 86.200 120.950 -ad-ai-bp 86.200 120.950 -ae-ad-ai 65.200 119.980 -ae-af-ah 85.300 107.970 -ae-af-bx 46.900 109.560 -ae-af-by 46.900 109.560 -af-ae-bv 46.900 109.560 -af-ae-bw 46.900 109.560 -ah-aa-bq 62.400 109.780 -ah-aa-bs 62.400 109.780 -ah-af-bx 62.400 109.780 -ah-af-by 62.400 109.780 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-dd 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-cb 48.700 119.880 -ak-aj-bz 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-cb 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-ci 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dc 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-ci 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-cj 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-cj 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-ck 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cm 47.800 128.480 -az-ay-ck 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cm 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-db 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-ct 48.700 119.880 -bg-bf-cn 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-ct 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-cw 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-cw 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-da 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-da 47.000 125.540 -bm-bn-db 48.700 119.880 -bo-bp-dd 48.700 119.880 -bp-bo-dc 48.700 119.880 -bq-aa-bs 38.800 108.460 -bt-ab-bu 38.800 108.460 -bv-ae-bw 38.800 108.460 -bx-af-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-bx 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-by 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-aj 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-bp 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-aj 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-bp 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bq 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bs 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bv 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bt 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bu 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-cb 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-cj 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ay-bb-az-cm 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-ct 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-cw 1.100000 180.000 2.0 -bk-bm-bl-da 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-db 1.100000 180.000 2.0 -an-bp-bo-dc 1.100000 180.000 2.0 -ai-bo-bp-dd 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.79032 0.21500 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.77130 0.07260 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.42350 0.01610 -da 0.62100 0.01000 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265032/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265032/L2.mol2 deleted file mode 100644 index 3b7192e..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/L2.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -L2 -52 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -5.253 -4.028 13.488 aa 1 L2 0.216451 - 2 C2 -4.559 -2.637 13.454 ab 1 L2 0.047523 - 3 N1 -3.892 -2.247 14.714 ad 1 L2 -0.396024 - 4 C3 -4.720 -2.629 15.867 ae 1 L2 0.047523 - 5 C4 -5.426 -3.989 15.840 af 1 L2 0.216451 - 6 O1 -6.118 -4.151 14.609 ah 1 L2 -0.477191 - 7 C5 -2.510 -2.076 14.803 ai 1 L2 0.256794 - 8 C6 -1.881 -1.110 14.018 aj 1 L2 -0.210562 - 9 C7 -0.520 -0.847 14.176 ak 1 L2 -0.211246 - 10 C8 0.236 -1.589 15.100 an 1 L2 0.269656 - 11 N2 1.609 -1.359 15.351 ao 1 L2 -0.571187 - 12 C9 2.529 -0.433 14.791 ap 1 L2 0.445557 - 13 N3 2.151 0.404 13.777 aq 1 L2 -0.557826 - 14 C10 3.086 1.241 13.232 av 1 L2 0.211575 - 15 C11 4.392 1.284 13.695 aw 1 L2 -0.118272 - 16 N4 4.735 0.500 14.755 ax 1 L2 0.061927 - 17 C12 5.892 0.398 15.479 ay 1 L2 -0.164050 - 18 C13 5.605 -0.548 16.496 az 1 L2 0.030591 - 19 N5 4.394 -1.060 16.351 bb 1 L2 -0.517511 - 20 C14 3.834 -0.388 15.331 bc 1 L2 0.172515 - 21 C15 2.617 2.145 12.122 bd 1 L2 0.110901 - 22 C16 3.538 2.636 11.169 bf 1 L2 -0.200992 - 23 C17 3.155 3.458 10.109 bg 1 L2 -0.191070 - 24 C18 1.809 3.818 10.015 bh 1 L2 0.061667 - 25 C19 1.000 4.611 9.124 bj 1 L2 -0.012793 - 26 N6 -0.240 4.615 9.530 bk 1 L2 -0.402559 - 27 N7 -0.327 3.878 10.634 bl 1 L2 -0.020361 - 28 C20 0.883 3.340 10.993 bm 1 L2 0.070975 - 29 C21 1.257 2.501 12.046 bn 1 L2 -0.253266 - 30 C22 -0.387 -2.595 15.835 bo 1 L2 -0.211246 - 31 C23 -1.750 -2.834 15.704 bp 1 L2 -0.210562 - 32 H1 -4.505 -4.820 13.533 bq 1 L2 0.016981 - 33 H2 -5.838 -4.196 12.584 bs 1 L2 0.016981 - 34 H3 -3.857 -2.618 12.618 bt 1 L2 0.049280 - 35 H4 -5.317 -1.895 13.232 bu 1 L2 0.049280 - 36 H5 -4.168 -2.495 16.797 bv 1 L2 0.049280 - 37 H6 -5.476 -1.845 15.909 bw 1 L2 0.049280 - 38 H7 -4.678 -4.769 15.976 bx 1 L2 0.016981 - 39 H8 -6.126 -4.049 16.679 by 1 L2 0.016981 - 40 H9 -2.463 -0.527 13.326 bz 1 L2 0.137483 - 41 H10 -0.077 -0.061 13.600 cb 1 L2 0.158259 - 42 H11 2.006 -1.948 16.069 ci 1 L2 0.360908 - 43 H12 5.149 1.947 13.304 cj 1 L2 0.121042 - 44 H13 6.769 0.997 15.271 ck 1 L2 0.147696 - 45 H14 6.255 -0.850 17.299 cm 1 L2 0.147039 - 46 H15 4.574 2.350 11.246 cn 1 L2 0.137670 - 47 H16 3.881 3.803 9.381 ct 1 L2 0.142978 - 48 H17 1.305 5.149 8.241 cw 1 L2 0.149448 - 49 H18 -1.212 3.767 11.107 da 1 L2 0.284743 - 50 H19 0.543 2.147 12.778 db 1 L2 0.158558 - 51 H20 0.197 -3.180 16.538 dc 1 L2 0.158259 - 52 H21 -2.213 -3.605 16.301 dd 1 L2 0.137483 -@BOND - 1 1 2 1 - 2 1 6 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 2 35 1 - 8 3 4 1 - 9 3 7 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 6 1 - 14 5 38 1 - 15 5 39 1 - 16 7 8 2 - 17 7 31 1 - 18 8 9 1 - 19 8 40 1 - 20 9 10 2 - 21 9 41 1 - 22 10 11 1 - 23 10 30 1 - 24 11 12 1 - 25 11 42 1 - 26 12 13 2 - 27 12 20 1 - 28 13 14 1 - 29 14 15 2 - 30 14 21 1 - 31 15 16 1 - 32 15 43 1 - 33 16 17 1 - 34 16 20 1 - 35 17 18 2 - 36 17 44 1 - 37 18 19 1 - 38 18 45 1 - 39 19 20 2 - 40 21 22 2 - 41 21 29 1 - 42 22 23 1 - 43 22 46 1 - 44 23 24 2 - 45 23 47 1 - 46 24 25 1 - 47 24 28 1 - 48 25 26 2 - 49 25 48 1 - 50 26 27 1 - 51 27 28 1 - 52 27 49 1 - 53 28 29 2 - 54 29 50 1 - 55 30 31 2 - 56 30 51 1 - 57 31 52 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265032/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265032/leaprc_header deleted file mode 100644 index 46d325d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/leaprc_header +++ /dev/null @@ -1,55 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "N" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "O" "sp3" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "N" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "N" "sp3" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "N" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "N" "sp2" } - { "bl" "N" "sp3" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265032/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265032/ligand.ac deleted file mode 100644 index ad90e89..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/ligand.ac +++ /dev/null @@ -1,111 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C23 N7 O1 -ATOM 1 C1 MOL 1 -5.253 -4.028 13.488 0.000000 c3 -ATOM 2 C2 MOL 1 -4.559 -2.637 13.454 0.000000 c3 -ATOM 3 N1 MOL 1 -3.892 -2.247 14.714 0.000000 nh -ATOM 4 C3 MOL 1 -4.720 -2.629 15.867 0.000000 c3 -ATOM 5 C4 MOL 1 -5.426 -3.989 15.840 0.000000 c3 -ATOM 6 O1 MOL 1 -6.118 -4.151 14.609 0.000000 os -ATOM 7 C5 MOL 1 -2.510 -2.076 14.803 0.000000 ca -ATOM 8 C6 MOL 1 -1.881 -1.110 14.018 0.000000 ca -ATOM 9 C7 MOL 1 -0.520 -0.847 14.176 0.000000 ca -ATOM 10 C8 MOL 1 0.236 -1.589 15.100 0.000000 ca -ATOM 11 N2 MOL 1 1.609 -1.359 15.351 0.000000 nu -ATOM 12 C9 MOL 1 2.529 -0.433 14.791 0.000000 cc -ATOM 13 N3 MOL 1 2.151 0.404 13.777 0.000000 nd -ATOM 14 C10 MOL 1 3.086 1.241 13.232 0.000000 cd -ATOM 15 C11 MOL 1 4.392 1.284 13.695 0.000000 cc -ATOM 16 N4 MOL 1 4.735 0.500 14.755 0.000000 na -ATOM 17 C12 MOL 1 5.892 0.398 15.479 0.000000 cc -ATOM 18 C13 MOL 1 5.605 -0.548 16.496 0.000000 cd -ATOM 19 N5 MOL 1 4.394 -1.060 16.351 0.000000 nd -ATOM 20 C14 MOL 1 3.834 -0.388 15.331 0.000000 cc -ATOM 21 C15 MOL 1 2.617 2.145 12.122 0.000000 ca -ATOM 22 C16 MOL 1 3.538 2.636 11.169 0.000000 ca -ATOM 23 C17 MOL 1 3.155 3.458 10.109 0.000000 ca -ATOM 24 C18 MOL 1 1.809 3.818 10.015 0.000000 ca -ATOM 25 C19 MOL 1 1.000 4.611 9.124 0.000000 cc -ATOM 26 N6 MOL 1 -0.240 4.615 9.530 0.000000 nd -ATOM 27 N7 MOL 1 -0.327 3.878 10.634 0.000000 na -ATOM 28 C20 MOL 1 0.883 3.340 10.993 0.000000 ca -ATOM 29 C21 MOL 1 1.257 2.501 12.046 0.000000 ca -ATOM 30 C22 MOL 1 -0.387 -2.595 15.835 0.000000 ca -ATOM 31 C23 MOL 1 -1.750 -2.834 15.704 0.000000 ca -ATOM 32 H1 MOL 1 -4.505 -4.820 13.533 0.000000 h1 -ATOM 33 H2 MOL 1 -5.838 -4.196 12.584 0.000000 h1 -ATOM 34 H3 MOL 1 -3.857 -2.618 12.618 0.000000 h1 -ATOM 35 H4 MOL 1 -5.317 -1.895 13.232 0.000000 h1 -ATOM 36 H5 MOL 1 -4.168 -2.495 16.797 0.000000 h1 -ATOM 37 H6 MOL 1 -5.476 -1.845 15.909 0.000000 h1 -ATOM 38 H7 MOL 1 -4.678 -4.769 15.976 0.000000 h1 -ATOM 39 H8 MOL 1 -6.126 -4.049 16.679 0.000000 h1 -ATOM 40 H9 MOL 1 -2.463 -0.527 13.326 0.000000 ha -ATOM 41 H10 MOL 1 -0.077 -0.061 13.600 0.000000 ha -ATOM 42 H11 MOL 1 2.006 -1.948 16.069 0.000000 hn -ATOM 43 H12 MOL 1 5.149 1.947 13.304 0.000000 h4 -ATOM 44 H13 MOL 1 6.769 0.997 15.271 0.000000 h4 -ATOM 45 H14 MOL 1 6.255 -0.850 17.299 0.000000 h4 -ATOM 46 H15 MOL 1 4.574 2.350 11.246 0.000000 ha -ATOM 47 H16 MOL 1 3.881 3.803 9.381 0.000000 ha -ATOM 48 H17 MOL 1 1.305 5.149 8.241 0.000000 h4 -ATOM 49 H18 MOL 1 -1.212 3.767 11.107 0.000000 hn -ATOM 50 H19 MOL 1 0.543 2.147 12.778 0.000000 ha -ATOM 51 H20 MOL 1 0.197 -3.180 16.538 0.000000 ha -ATOM 52 H21 MOL 1 -2.213 -3.605 16.301 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 6 1 C1 O1 -BOND 3 1 32 1 C1 H1 -BOND 4 1 33 1 C1 H2 -BOND 5 2 3 1 C2 N1 -BOND 6 2 34 1 C2 H3 -BOND 7 2 35 1 C2 H4 -BOND 8 3 4 1 N1 C3 -BOND 9 3 7 1 N1 C5 -BOND 10 4 5 1 C3 C4 -BOND 11 4 36 1 C3 H5 -BOND 12 4 37 1 C3 H6 -BOND 13 5 6 1 C4 O1 -BOND 14 5 38 1 C4 H7 -BOND 15 5 39 1 C4 H8 -BOND 16 7 8 7 C5 C6 -BOND 17 7 31 8 C5 C23 -BOND 18 8 9 8 C6 C7 -BOND 19 8 40 1 C6 H9 -BOND 20 9 10 7 C7 C8 -BOND 21 9 41 1 C7 H10 -BOND 22 10 11 1 C8 N2 -BOND 23 10 30 8 C8 C22 -BOND 24 11 12 1 N2 C9 -BOND 25 11 42 1 N2 H11 -BOND 26 12 13 8 C9 N3 -BOND 27 12 20 7 C9 C14 -BOND 28 13 14 7 N3 C10 -BOND 29 14 15 8 C10 C11 -BOND 30 14 21 1 C10 C15 -BOND 31 15 16 7 C11 N4 -BOND 32 15 43 1 C11 H12 -BOND 33 16 17 1 N4 C12 -BOND 34 16 20 7 N4 C14 -BOND 35 17 18 2 C12 C13 -BOND 36 17 44 1 C12 H13 -BOND 37 18 19 1 C13 N5 -BOND 38 18 45 1 C13 H14 -BOND 39 19 20 2 N5 C14 -BOND 40 21 22 7 C15 C16 -BOND 41 21 29 8 C15 C21 -BOND 42 22 23 8 C16 C17 -BOND 43 22 46 1 C16 H15 -BOND 44 23 24 7 C17 C18 -BOND 45 23 47 1 C17 H16 -BOND 46 24 25 1 C18 C19 -BOND 47 24 28 8 C18 C20 -BOND 48 25 26 2 C19 N6 -BOND 49 25 48 1 C19 H17 -BOND 50 26 27 1 N6 N7 -BOND 51 27 28 1 N7 C20 -BOND 52 27 49 1 N7 H18 -BOND 53 28 29 7 C20 C21 -BOND 54 29 50 1 C21 H19 -BOND 55 30 31 7 C22 C23 -BOND 56 30 51 1 C22 H20 -BOND 57 31 52 1 C23 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265032/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265032/ligand.stxff deleted file mode 100644 index 0403068..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/ligand.stxff +++ /dev/null @@ -1,169 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nh LJ12_6 14.010 3.1900 0.2150 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 nh harmonic 1.464 261.80 gaff nan nan -bondterm ca nh harmonic 1.386 347.10 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 c3 nh harmonic 110.460 83.500 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 os c3 harmonic 112.480 66.300 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 nh c3 harmonic 114.510 65.100 gaff nan nan -angleterm c3 nh ca harmonic 119.980 65.200 gaff nan nan -angleterm h1 c3 nh harmonic 109.790 61.200 gaff nan nan -angleterm ca ca nh harmonic 120.950 86.200 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nh ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 os c3 amber 0.0000 -1.0000 0.2400 0.0000 gaff nan nan -dihedralterm h1 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nh c3 amber 0.0000 0.7330 0.0000 0.0000 gaff nan nan -dihedralterm nh c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 nh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm c3 c3 nh ca amber 1.1 gaff nan nan -improperterm ca ca ca nh amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265032/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265032/vacuum.frcmod deleted file mode 100644 index 9baa23a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/vacuum.frcmod +++ /dev/null @@ -1,438 +0,0 @@ -Force Field parameters of XSMSNFMDVXXHGJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 15.999 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ah 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 261.800 1.464 -ab-bt 375.900 1.097 -ab-bu 375.900 1.097 -ad-ae 261.800 1.464 -ad-ai 347.100 1.386 -ae-af 232.500 1.538 -ae-bv 375.900 1.097 -ae-bw 375.900 1.097 -af-ah 284.800 1.432 -af-bx 375.900 1.097 -af-by 375.900 1.097 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 378.600 1.398 -ak-cb 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-ci 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-cj 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-ck 403.900 1.082 -az-bb 369.100 1.369 -az-cm 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 378.600 1.398 -bg-ct 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-cw 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-da 535.100 1.010 -bm-bn 378.600 1.398 -bn-db 395.700 1.086 -bo-bp 378.600 1.398 -bo-dc 395.700 1.086 -bp-dd 395.700 1.086 - -ANGLE -aa-ab-ad 83.500 110.460 -aa-ab-bt 46.900 109.560 -aa-ab-bu 46.900 109.560 -aa-ah-af 66.300 112.480 -ab-aa-ah 85.300 107.970 -ab-aa-bq 46.900 109.560 -ab-aa-bs 46.900 109.560 -ab-ad-ae 65.100 114.510 -ab-ad-ai 65.200 119.980 -ad-ab-bt 61.200 109.790 -ad-ab-bu 61.200 109.790 -ad-ae-af 83.500 110.460 -ad-ae-bv 61.200 109.790 -ad-ae-bw 61.200 109.790 -ad-ai-aj 86.200 120.950 -ad-ai-bp 86.200 120.950 -ae-ad-ai 65.200 119.980 -ae-af-ah 85.300 107.970 -ae-af-bx 46.900 109.560 -ae-af-by 46.900 109.560 -af-ae-bv 46.900 109.560 -af-ae-bw 46.900 109.560 -ah-aa-bq 62.400 109.780 -ah-aa-bs 62.400 109.780 -ah-af-bx 62.400 109.780 -ah-af-by 62.400 109.780 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-dd 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-cb 48.700 119.880 -ak-aj-bz 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-cb 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-ci 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dc 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-ci 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-cj 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-cj 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-ck 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cm 47.800 128.480 -az-ay-ck 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cm 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-db 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-ct 48.700 119.880 -bg-bf-cn 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-ct 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-cw 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-cw 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-da 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-da 47.000 125.540 -bm-bn-db 48.700 119.880 -bo-bp-dd 48.700 119.880 -bp-bo-dc 48.700 119.880 -bq-aa-bs 38.800 108.460 -bt-ab-bu 38.800 108.460 -bv-ae-bw 38.800 108.460 -bx-af-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-bx 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-by 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-aj 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-bp 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-aj 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-bp 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bq 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bs 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bv 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bt 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bu 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-cb 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-cj 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ay-bb-az-cm 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-ct 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-cw 1.100000 180.000 2.0 -bk-bm-bl-da 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-db 1.100000 180.000 2.0 -an-bp-bo-dc 1.100000 180.000 2.0 -ai-bo-bp-dd 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.79032 0.21500 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.77130 0.07260 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.42350 0.01610 -da 0.62100 0.01000 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265032/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265032/vacuum.mol2 deleted file mode 100644 index 6ad76b8..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/vacuum.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -LIG -52 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -5.253 -4.028 13.488 aa 1 LIG 0.216451 - 2 C2 -4.559 -2.637 13.454 ab 1 LIG 0.047523 - 3 N1 -3.892 -2.247 14.714 ad 1 LIG -0.396024 - 4 C3 -4.720 -2.629 15.867 ae 1 LIG 0.047523 - 5 C4 -5.426 -3.989 15.840 af 1 LIG 0.216451 - 6 O1 -6.118 -4.151 14.609 ah 1 LIG -0.477191 - 7 C5 -2.510 -2.076 14.803 ai 1 LIG 0.256794 - 8 C6 -1.881 -1.110 14.018 aj 1 LIG -0.210562 - 9 C7 -0.520 -0.847 14.176 ak 1 LIG -0.211246 - 10 C8 0.236 -1.589 15.100 an 1 LIG 0.269656 - 11 N2 1.609 -1.359 15.351 ao 1 LIG -0.571187 - 12 C9 2.529 -0.433 14.791 ap 1 LIG 0.445557 - 13 N3 2.151 0.404 13.777 aq 1 LIG -0.557826 - 14 C10 3.086 1.241 13.232 av 1 LIG 0.211575 - 15 C11 4.392 1.284 13.695 aw 1 LIG -0.118272 - 16 N4 4.735 0.500 14.755 ax 1 LIG 0.061927 - 17 C12 5.892 0.398 15.479 ay 1 LIG -0.164050 - 18 C13 5.605 -0.548 16.496 az 1 LIG 0.030591 - 19 N5 4.394 -1.060 16.351 bb 1 LIG -0.517511 - 20 C14 3.834 -0.388 15.331 bc 1 LIG 0.172515 - 21 C15 2.617 2.145 12.122 bd 1 LIG 0.110901 - 22 C16 3.538 2.636 11.169 bf 1 LIG -0.200992 - 23 C17 3.155 3.458 10.109 bg 1 LIG -0.191070 - 24 C18 1.809 3.818 10.015 bh 1 LIG 0.061667 - 25 C19 1.000 4.611 9.124 bj 1 LIG -0.012793 - 26 N6 -0.240 4.615 9.530 bk 1 LIG -0.402559 - 27 N7 -0.327 3.878 10.634 bl 1 LIG -0.020361 - 28 C20 0.883 3.340 10.993 bm 1 LIG 0.070975 - 29 C21 1.257 2.501 12.046 bn 1 LIG -0.253266 - 30 C22 -0.387 -2.595 15.835 bo 1 LIG -0.211246 - 31 C23 -1.750 -2.834 15.704 bp 1 LIG -0.210562 - 32 H1 -4.505 -4.820 13.533 bq 1 LIG 0.016981 - 33 H2 -5.838 -4.196 12.584 bs 1 LIG 0.016981 - 34 H3 -3.857 -2.618 12.618 bt 1 LIG 0.049280 - 35 H4 -5.317 -1.895 13.232 bu 1 LIG 0.049280 - 36 H5 -4.168 -2.495 16.797 bv 1 LIG 0.049280 - 37 H6 -5.476 -1.845 15.909 bw 1 LIG 0.049280 - 38 H7 -4.678 -4.769 15.976 bx 1 LIG 0.016981 - 39 H8 -6.126 -4.049 16.679 by 1 LIG 0.016981 - 40 H9 -2.463 -0.527 13.326 bz 1 LIG 0.137483 - 41 H10 -0.077 -0.061 13.600 cb 1 LIG 0.158259 - 42 H11 2.006 -1.948 16.069 ci 1 LIG 0.360908 - 43 H12 5.149 1.947 13.304 cj 1 LIG 0.121042 - 44 H13 6.769 0.997 15.271 ck 1 LIG 0.147696 - 45 H14 6.255 -0.850 17.299 cm 1 LIG 0.147039 - 46 H15 4.574 2.350 11.246 cn 1 LIG 0.137670 - 47 H16 3.881 3.803 9.381 ct 1 LIG 0.142978 - 48 H17 1.305 5.149 8.241 cw 1 LIG 0.149448 - 49 H18 -1.212 3.767 11.107 da 1 LIG 0.284743 - 50 H19 0.543 2.147 12.778 db 1 LIG 0.158558 - 51 H20 0.197 -3.180 16.538 dc 1 LIG 0.158259 - 52 H21 -2.213 -3.605 16.301 dd 1 LIG 0.137483 -@BOND - 1 1 2 1 - 2 1 6 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 2 35 1 - 8 3 4 1 - 9 3 7 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 6 1 - 14 5 38 1 - 15 5 39 1 - 16 7 8 2 - 17 7 31 1 - 18 8 9 1 - 19 8 40 1 - 20 9 10 2 - 21 9 41 1 - 22 10 11 1 - 23 10 30 1 - 24 11 12 1 - 25 11 42 1 - 26 12 13 2 - 27 12 20 1 - 28 13 14 1 - 29 14 15 2 - 30 14 21 1 - 31 15 16 1 - 32 15 43 1 - 33 16 17 1 - 34 16 20 1 - 35 17 18 2 - 36 17 44 1 - 37 18 19 1 - 38 18 45 1 - 39 19 20 2 - 40 21 22 2 - 41 21 29 1 - 42 22 23 1 - 43 22 46 1 - 44 23 24 2 - 45 23 47 1 - 46 24 25 1 - 47 24 28 1 - 48 25 26 2 - 49 25 48 1 - 50 26 27 1 - 51 27 28 1 - 52 27 49 1 - 53 28 29 2 - 54 29 50 1 - 55 30 31 2 - 56 30 51 1 - 57 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265032/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265032/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265032/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265032/vacuum_gaff.frcmod deleted file mode 100644 index 9baa23a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/vacuum_gaff.frcmod +++ /dev/null @@ -1,438 +0,0 @@ -Force Field parameters of XSMSNFMDVXXHGJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 14.007 -ae 12.011 -af 12.011 -ah 15.999 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ah 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 261.800 1.464 -ab-bt 375.900 1.097 -ab-bu 375.900 1.097 -ad-ae 261.800 1.464 -ad-ai 347.100 1.386 -ae-af 232.500 1.538 -ae-bv 375.900 1.097 -ae-bw 375.900 1.097 -af-ah 284.800 1.432 -af-bx 375.900 1.097 -af-by 375.900 1.097 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 378.600 1.398 -ak-cb 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-ci 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-cj 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-ck 403.900 1.082 -az-bb 369.100 1.369 -az-cm 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 378.600 1.398 -bg-ct 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-cw 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-da 535.100 1.010 -bm-bn 378.600 1.398 -bn-db 395.700 1.086 -bo-bp 378.600 1.398 -bo-dc 395.700 1.086 -bp-dd 395.700 1.086 - -ANGLE -aa-ab-ad 83.500 110.460 -aa-ab-bt 46.900 109.560 -aa-ab-bu 46.900 109.560 -aa-ah-af 66.300 112.480 -ab-aa-ah 85.300 107.970 -ab-aa-bq 46.900 109.560 -ab-aa-bs 46.900 109.560 -ab-ad-ae 65.100 114.510 -ab-ad-ai 65.200 119.980 -ad-ab-bt 61.200 109.790 -ad-ab-bu 61.200 109.790 -ad-ae-af 83.500 110.460 -ad-ae-bv 61.200 109.790 -ad-ae-bw 61.200 109.790 -ad-ai-aj 86.200 120.950 -ad-ai-bp 86.200 120.950 -ae-ad-ai 65.200 119.980 -ae-af-ah 85.300 107.970 -ae-af-bx 46.900 109.560 -ae-af-by 46.900 109.560 -af-ae-bv 46.900 109.560 -af-ae-bw 46.900 109.560 -ah-aa-bq 62.400 109.780 -ah-aa-bs 62.400 109.780 -ah-af-bx 62.400 109.780 -ah-af-by 62.400 109.780 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-dd 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-cb 48.700 119.880 -ak-aj-bz 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-cb 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-ci 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dc 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-ci 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-cj 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-cj 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-ck 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cm 47.800 128.480 -az-ay-ck 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cm 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-db 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-ct 48.700 119.880 -bg-bf-cn 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-ct 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-cw 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-cw 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-da 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-da 47.000 125.540 -bm-bn-db 48.700 119.880 -bo-bp-dd 48.700 119.880 -bp-bo-dc 48.700 119.880 -bq-aa-bs 38.800 108.460 -bt-ab-bu 38.800 108.460 -bv-ae-bw 38.800 108.460 -bx-af-by 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-bx 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-by 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-aj 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-bp 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-aj 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-bp 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bq 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bs 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bv 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bt 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bu 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-da 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-cw 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-da 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-ci 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bz-aj-ak-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ck-ay-az-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bf-bg-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dc-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-cb 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-cj 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ay-bb-az-cm 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-ct 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-cw 1.100000 180.000 2.0 -bk-bm-bl-da 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-db 1.100000 180.000 2.0 -an-bp-bo-dc 1.100000 180.000 2.0 -ai-bo-bp-dd 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.79032 0.21500 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.77130 0.07260 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.47351 0.01610 -cb 1.47351 0.01610 -ci 0.62100 0.01000 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.42350 0.01610 -da 0.62100 0.01000 -db 1.47351 0.01610 -dc 1.47351 0.01610 -dd 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265032/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265032/vacuum_stxat.mol2 deleted file mode 100644 index d7441c5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/vacuum_stxat.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -LIG -52 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -5.253 -4.028 13.488 c3 1 LIG 0.216451 - 2 C2 -4.559 -2.637 13.454 c3 1 LIG 0.047523 - 3 N1 -3.892 -2.247 14.714 nh 1 LIG -0.396024 - 4 C3 -4.720 -2.629 15.867 c3 1 LIG 0.047523 - 5 C4 -5.426 -3.989 15.840 c3 1 LIG 0.216451 - 6 O1 -6.118 -4.151 14.609 os 1 LIG -0.477191 - 7 C5 -2.510 -2.076 14.803 ca 1 LIG 0.256794 - 8 C6 -1.881 -1.110 14.018 ca 1 LIG -0.210562 - 9 C7 -0.520 -0.847 14.176 ca 1 LIG -0.211246 - 10 C8 0.236 -1.589 15.100 ca 1 LIG 0.269656 - 11 N2 1.609 -1.359 15.351 nu 1 LIG -0.571187 - 12 C9 2.529 -0.433 14.791 cc 1 LIG 0.445557 - 13 N3 2.151 0.404 13.777 nd 1 LIG -0.557826 - 14 C10 3.086 1.241 13.232 cd 1 LIG 0.211575 - 15 C11 4.392 1.284 13.695 cc 1 LIG -0.118272 - 16 N4 4.735 0.500 14.755 na 1 LIG 0.061927 - 17 C12 5.892 0.398 15.479 cc 1 LIG -0.164050 - 18 C13 5.605 -0.548 16.496 cd 1 LIG 0.030591 - 19 N5 4.394 -1.060 16.351 nd 1 LIG -0.517511 - 20 C14 3.834 -0.388 15.331 cc 1 LIG 0.172515 - 21 C15 2.617 2.145 12.122 ca 1 LIG 0.110901 - 22 C16 3.538 2.636 11.169 ca 1 LIG -0.200992 - 23 C17 3.155 3.458 10.109 ca 1 LIG -0.191070 - 24 C18 1.809 3.818 10.015 ca 1 LIG 0.061667 - 25 C19 1.000 4.611 9.124 cc 1 LIG -0.012793 - 26 N6 -0.240 4.615 9.530 nd 1 LIG -0.402559 - 27 N7 -0.327 3.878 10.634 na 1 LIG -0.020361 - 28 C20 0.883 3.340 10.993 ca 1 LIG 0.070975 - 29 C21 1.257 2.501 12.046 ca 1 LIG -0.253266 - 30 C22 -0.387 -2.595 15.835 ca 1 LIG -0.211246 - 31 C23 -1.750 -2.834 15.704 ca 1 LIG -0.210562 - 32 H1 -4.505 -4.820 13.533 h1 1 LIG 0.016981 - 33 H2 -5.838 -4.196 12.584 h1 1 LIG 0.016981 - 34 H3 -3.857 -2.618 12.618 h1 1 LIG 0.049280 - 35 H4 -5.317 -1.895 13.232 h1 1 LIG 0.049280 - 36 H5 -4.168 -2.495 16.797 h1 1 LIG 0.049280 - 37 H6 -5.476 -1.845 15.909 h1 1 LIG 0.049280 - 38 H7 -4.678 -4.769 15.976 h1 1 LIG 0.016981 - 39 H8 -6.126 -4.049 16.679 h1 1 LIG 0.016981 - 40 H9 -2.463 -0.527 13.326 ha 1 LIG 0.137483 - 41 H10 -0.077 -0.061 13.600 ha 1 LIG 0.158259 - 42 H11 2.006 -1.948 16.069 hn 1 LIG 0.360908 - 43 H12 5.149 1.947 13.304 h4 1 LIG 0.121042 - 44 H13 6.769 0.997 15.271 h4 1 LIG 0.147696 - 45 H14 6.255 -0.850 17.299 h4 1 LIG 0.147039 - 46 H15 4.574 2.350 11.246 ha 1 LIG 0.137670 - 47 H16 3.881 3.803 9.381 ha 1 LIG 0.142978 - 48 H17 1.305 5.149 8.241 h4 1 LIG 0.149448 - 49 H18 -1.212 3.767 11.107 hn 1 LIG 0.284743 - 50 H19 0.543 2.147 12.778 ha 1 LIG 0.158558 - 51 H20 0.197 -3.180 16.538 ha 1 LIG 0.158259 - 52 H21 -2.213 -3.605 16.301 ha 1 LIG 0.137483 -@BOND - 1 1 2 1 - 2 1 6 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 2 35 1 - 8 3 4 1 - 9 3 7 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 6 1 - 14 5 38 1 - 15 5 39 1 - 16 7 8 2 - 17 7 31 1 - 18 8 9 1 - 19 8 40 1 - 20 9 10 2 - 21 9 41 1 - 22 10 11 1 - 23 10 30 1 - 24 11 12 1 - 25 11 42 1 - 26 12 13 2 - 27 12 20 1 - 28 13 14 1 - 29 14 15 2 - 30 14 21 1 - 31 15 16 1 - 32 15 43 1 - 33 16 17 1 - 34 16 20 1 - 35 17 18 2 - 36 17 44 1 - 37 18 19 1 - 38 18 45 1 - 39 19 20 2 - 40 21 22 2 - 41 21 29 1 - 42 22 23 1 - 43 22 46 1 - 44 23 24 2 - 45 23 47 1 - 46 24 25 1 - 47 24 28 1 - 48 25 26 2 - 49 25 48 1 - 50 26 27 1 - 51 27 28 1 - 52 27 49 1 - 53 28 29 2 - 54 29 50 1 - 55 30 31 2 - 56 30 51 1 - 57 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265032/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265032/vacuum_sybyl.mol2 deleted file mode 100644 index 69337a0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265032/vacuum_sybyl.mol2 +++ /dev/null @@ -1,118 +0,0 @@ -@MOLECULE -LIG -52 57 -SMALL -USER_CHARGES -@ATOM - 1 C1 -5.253 -4.028 13.488 C.aa 1 LIG 0.216451 - 2 C2 -4.559 -2.637 13.454 C.ab 1 LIG 0.047523 - 3 N1 -3.892 -2.247 14.714 N.ad 1 LIG -0.396024 - 4 C3 -4.720 -2.629 15.867 C.ae 1 LIG 0.047523 - 5 C4 -5.426 -3.989 15.840 C.af 1 LIG 0.216451 - 6 O1 -6.118 -4.151 14.609 O.ah 1 LIG -0.477191 - 7 C5 -2.510 -2.076 14.803 C.ai 1 LIG 0.256794 - 8 C6 -1.881 -1.110 14.018 C.aj 1 LIG -0.210562 - 9 C7 -0.520 -0.847 14.176 C.ak 1 LIG -0.211246 - 10 C8 0.236 -1.589 15.100 C.an 1 LIG 0.269656 - 11 N2 1.609 -1.359 15.351 N.ao 1 LIG -0.571187 - 12 C9 2.529 -0.433 14.791 C.ap 1 LIG 0.445557 - 13 N3 2.151 0.404 13.777 N.aq 1 LIG -0.557826 - 14 C10 3.086 1.241 13.232 C.av 1 LIG 0.211575 - 15 C11 4.392 1.284 13.695 C.aw 1 LIG -0.118272 - 16 N4 4.735 0.500 14.755 N.ax 1 LIG 0.061927 - 17 C12 5.892 0.398 15.479 C.ay 1 LIG -0.164050 - 18 C13 5.605 -0.548 16.496 C.az 1 LIG 0.030591 - 19 N5 4.394 -1.060 16.351 N.bb 1 LIG -0.517511 - 20 C14 3.834 -0.388 15.331 C.bc 1 LIG 0.172515 - 21 C15 2.617 2.145 12.122 C.bd 1 LIG 0.110901 - 22 C16 3.538 2.636 11.169 C.bf 1 LIG -0.200992 - 23 C17 3.155 3.458 10.109 C.bg 1 LIG -0.191070 - 24 C18 1.809 3.818 10.015 C.bh 1 LIG 0.061667 - 25 C19 1.000 4.611 9.124 C.bj 1 LIG -0.012793 - 26 N6 -0.240 4.615 9.530 N.bk 1 LIG -0.402559 - 27 N7 -0.327 3.878 10.634 N.bl 1 LIG -0.020361 - 28 C20 0.883 3.340 10.993 C.bm 1 LIG 0.070975 - 29 C21 1.257 2.501 12.046 C.bn 1 LIG -0.253266 - 30 C22 -0.387 -2.595 15.835 C.bo 1 LIG -0.211246 - 31 C23 -1.750 -2.834 15.704 C.bp 1 LIG -0.210562 - 32 H1 -4.505 -4.820 13.533 H.bq 1 LIG 0.016981 - 33 H2 -5.838 -4.196 12.584 H.bs 1 LIG 0.016981 - 34 H3 -3.857 -2.618 12.618 H.bt 1 LIG 0.049280 - 35 H4 -5.317 -1.895 13.232 H.bu 1 LIG 0.049280 - 36 H5 -4.168 -2.495 16.797 H.bv 1 LIG 0.049280 - 37 H6 -5.476 -1.845 15.909 H.bw 1 LIG 0.049280 - 38 H7 -4.678 -4.769 15.976 H.bx 1 LIG 0.016981 - 39 H8 -6.126 -4.049 16.679 H.by 1 LIG 0.016981 - 40 H9 -2.463 -0.527 13.326 H.bz 1 LIG 0.137483 - 41 H10 -0.077 -0.061 13.600 H.cb 1 LIG 0.158259 - 42 H11 2.006 -1.948 16.069 H.ci 1 LIG 0.360908 - 43 H12 5.149 1.947 13.304 H.cj 1 LIG 0.121042 - 44 H13 6.769 0.997 15.271 H.ck 1 LIG 0.147696 - 45 H14 6.255 -0.850 17.299 H.cm 1 LIG 0.147039 - 46 H15 4.574 2.350 11.246 H.cn 1 LIG 0.137670 - 47 H16 3.881 3.803 9.381 H.ct 1 LIG 0.142978 - 48 H17 1.305 5.149 8.241 H.cw 1 LIG 0.149448 - 49 H18 -1.212 3.767 11.107 H.da 1 LIG 0.284743 - 50 H19 0.543 2.147 12.778 H.db 1 LIG 0.158558 - 51 H20 0.197 -3.180 16.538 H.dc 1 LIG 0.158259 - 52 H21 -2.213 -3.605 16.301 H.dd 1 LIG 0.137483 -@BOND - 1 1 2 1 - 2 1 6 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 2 35 1 - 8 3 4 1 - 9 3 7 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 6 1 - 14 5 38 1 - 15 5 39 1 - 16 7 8 2 - 17 7 31 1 - 18 8 9 1 - 19 8 40 1 - 20 9 10 2 - 21 9 41 1 - 22 10 11 1 - 23 10 30 1 - 24 11 12 1 - 25 11 42 1 - 26 12 13 2 - 27 12 20 1 - 28 13 14 1 - 29 14 15 2 - 30 14 21 1 - 31 15 16 1 - 32 15 43 1 - 33 16 17 1 - 34 16 20 1 - 35 17 18 2 - 36 17 44 1 - 37 18 19 1 - 38 18 45 1 - 39 19 20 2 - 40 21 22 2 - 41 21 29 1 - 42 22 23 1 - 43 22 46 1 - 44 23 24 2 - 45 23 47 1 - 46 24 25 1 - 47 24 28 1 - 48 25 26 2 - 49 25 48 1 - 50 26 27 1 - 51 27 28 1 - 52 27 49 1 - 53 28 29 2 - 54 29 50 1 - 55 30 31 2 - 56 30 51 1 - 57 31 52 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265033/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265033/L1.frcmod deleted file mode 100644 index 379a2e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/L1.frcmod +++ /dev/null @@ -1,459 +0,0 @@ -Force Field parameters of SBFGJTSNMVBWKL-UHFFFAOYSA-N from ffengine -MASS -aa 15.999 -ab 32.060 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 - -BOND -aa-ab 683.000 1.453 -ab-ad 683.000 1.453 -ab-ae 200.100 1.808 -ab-aj 200.100 1.808 -ae-af 232.500 1.538 -ae-bt 375.900 1.097 -ae-bu 375.900 1.097 -af-ah 261.800 1.464 -af-bv 375.900 1.097 -af-bw 375.900 1.097 -ah-ai 261.800 1.464 -ah-ak 347.100 1.386 -ai-aj 232.500 1.538 -ai-bx 375.900 1.097 -ai-by 375.900 1.097 -aj-bz 375.900 1.097 -aj-cb 375.900 1.097 -ak-an 378.600 1.398 -ak-bs 378.600 1.398 -an-ao 378.600 1.398 -an-ci 395.700 1.086 -ao-ap 378.600 1.398 -ao-cj 395.700 1.086 -ap-aq 347.100 1.386 -ap-bq 378.600 1.398 -aq-av 363.500 1.373 -aq-ck 529.500 1.012 -av-aw 450.700 1.317 -av-bf 340.200 1.428 -aw-ax 369.100 1.369 -ax-ay 416.100 1.373 -ax-bg 308.200 1.456 -ay-az 354.500 1.380 -ay-cm 403.900 1.082 -az-bb 354.500 1.380 -az-bf 354.500 1.380 -bb-bc 416.100 1.373 -bb-cn 403.900 1.082 -bc-bd 369.100 1.369 -bc-ct 403.900 1.082 -bd-bf 450.700 1.317 -bg-bh 378.600 1.398 -bg-bp 378.600 1.398 -bh-bj 378.600 1.398 -bh-cw 395.700 1.086 -bj-bk 378.600 1.398 -bj-da 395.700 1.086 -bk-bl 308.200 1.456 -bk-bo 378.600 1.398 -bl-bm 450.700 1.317 -bl-db 403.900 1.082 -bm-bn 302.400 1.354 -bn-bo 349.500 1.384 -bn-dc 535.100 1.010 -bo-bp 378.600 1.398 -bp-dd 395.700 1.086 -bq-bs 378.600 1.398 -bq-de 395.700 1.086 -bs-df 395.700 1.086 - -ANGLE -aa-ab-ad 128.200 120.050 -aa-ab-ae 93.700 108.610 -aa-ab-aj 93.700 108.610 -ab-ae-af 64.000 110.220 -ab-ae-bt 43.600 107.150 -ab-ae-bu 43.600 107.150 -ab-aj-ai 64.000 110.220 -ab-aj-bz 43.600 107.150 -ab-aj-cb 43.600 107.150 -ad-ab-ae 93.700 108.610 -ad-ab-aj 93.700 108.610 -ae-ab-aj 70.700 103.830 -ae-af-ah 83.500 110.460 -ae-af-bv 46.900 109.560 -ae-af-bw 46.900 109.560 -af-ae-bt 46.900 109.560 -af-ae-bu 46.900 109.560 -af-ah-ai 65.100 114.510 -af-ah-ak 65.200 119.980 -ah-af-bv 61.200 109.790 -ah-af-bw 61.200 109.790 -ah-ai-aj 83.500 110.460 -ah-ai-bx 61.200 109.790 -ah-ai-by 61.200 109.790 -ah-ak-an 86.200 120.950 -ah-ak-bs 86.200 120.950 -ai-ah-ak 65.200 119.980 -ai-aj-bz 46.900 109.560 -ai-aj-cb 46.900 109.560 -aj-ai-bx 46.900 109.560 -aj-ai-by 46.900 109.560 -ak-an-ao 68.800 120.020 -ak-an-ci 48.700 119.880 -ak-bs-bq 68.800 120.020 -ak-bs-df 48.700 119.880 -an-ak-bs 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-cj 48.700 119.880 -ao-an-ci 48.700 119.880 -ao-ap-aq 86.200 120.950 -ao-ap-bq 68.800 120.020 -ap-ao-cj 48.700 119.880 -ap-aq-av 64.900 129.800 -ap-aq-ck 48.800 116.070 -ap-bq-bs 68.800 120.020 -ap-bq-de 48.700 119.880 -aq-ap-bq 86.200 120.950 -aq-av-aw 111.700 120.650 -aq-av-bf 86.000 119.720 -av-aq-ck 49.300 115.630 -av-aw-ax 73.900 105.490 -av-bf-az 86.500 117.770 -av-bf-bd 90.300 112.560 -aw-av-bf 90.300 112.560 -aw-ax-ay 91.100 111.650 -aw-ax-bg 84.900 120.590 -ax-ay-az 92.700 106.990 -ax-ay-cm 47.800 128.480 -ax-bg-bh 67.100 120.790 -ax-bg-bp 67.100 120.790 -ay-ax-bg 69.800 113.510 -ay-az-bb 70.500 109.900 -ay-az-bf 70.500 109.900 -az-ay-cm 61.500 120.530 -az-bb-bc 92.700 106.990 -az-bb-cn 61.500 120.530 -az-bf-bd 115.500 112.220 -bb-az-bf 70.500 109.900 -bb-bc-bd 91.100 111.650 -bb-bc-ct 47.800 128.480 -bc-bb-cn 47.800 128.480 -bc-bd-bf 73.900 105.490 -bd-bc-ct 61.700 121.140 -bg-bh-bj 68.800 120.020 -bg-bh-cw 48.700 119.880 -bg-bp-bo 68.800 120.020 -bg-bp-dd 48.700 119.880 -bh-bg-bp 68.800 120.020 -bh-bj-bk 68.800 120.020 -bh-bj-da 48.700 119.880 -bj-bh-cw 48.700 119.880 -bj-bk-bl 67.100 120.790 -bj-bk-bo 68.800 120.020 -bk-bj-da 48.700 119.880 -bk-bl-bm 85.300 123.240 -bk-bl-db 45.400 129.250 -bk-bo-bn 87.200 118.340 -bk-bo-bp 68.800 120.020 -bl-bk-bo 67.100 120.790 -bl-bm-bn 93.800 103.820 -bm-bl-db 64.300 118.470 -bm-bn-bo 85.900 117.850 -bm-bn-dc 61.400 119.550 -bn-bo-bp 87.200 118.340 -bo-bn-dc 47.000 125.540 -bo-bp-dd 48.700 119.880 -bq-bs-df 48.700 119.880 -bs-bq-de 48.700 119.880 -bt-ae-bu 38.800 108.460 -bv-af-bw 38.800 108.460 -bx-ai-by 38.800 108.460 -bz-aj-cb 38.800 108.460 - -DIHE -aa-ab-ae-af 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-bz 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-cb 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ai 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-bz 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-cb 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-bz 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-cb 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-bt 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-bu 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-bx 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-by 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bf 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bq-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-av-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ax-ay-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-db 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-dc 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-db 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bl-db 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bg-bh-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dc 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ai-aj-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ai-aj-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bb-bc-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-bh-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bq-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ah-an-ak-bs 1.100000 180.000 2.0 -ak-ao-an-ci 1.100000 180.000 2.0 -an-ap-ao-cj 1.100000 180.000 2.0 -ao-aq-ap-bq 1.100000 180.000 2.0 -aq-aw-av-bf 1.100000 180.000 2.0 -aw-ay-ax-bg 1.100000 180.000 2.0 -ax-az-ay-cm 1.100000 180.000 2.0 -ay-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-cn 1.100000 180.000 2.0 -bb-bd-bc-ct 1.100000 180.000 2.0 -av-az-bf-bd 1.100000 180.000 2.0 -ax-bh-bg-bp 1.100000 180.000 2.0 -bg-bj-bh-cw 1.100000 180.000 2.0 -bh-bk-bj-da 1.100000 180.000 2.0 -bj-bl-bk-bo 1.100000 180.000 2.0 -bk-bm-bl-db 1.100000 180.000 2.0 -bm-bo-bn-dc 1.100000 180.000 2.0 -bk-bn-bo-bp 1.100000 180.000 2.0 -bg-bo-bp-dd 1.100000 180.000 2.0 -ap-bs-bq-de 1.100000 180.000 2.0 -ak-bq-bs-df 1.100000 180.000 2.0 - -NONB -aa 1.71069 0.14630 -ab 1.98249 0.28240 -ad 1.71069 0.14630 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.79032 0.21500 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.84027 0.15450 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.79919 0.20420 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.89931 0.09410 -bn 1.79919 0.20420 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.42350 0.01610 -dc 0.62100 0.01000 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265033/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265033/L1.mol2 deleted file mode 100644 index e103ecb..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/L1.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -L1 -54 59 -SMALL -USER_CHARGES -@ATOM - 1 O1 -6.738 -5.595 13.708 aa 1 L1 -0.586496 - 2 S1 -6.411 -4.183 13.977 ab 1 L1 0.947431 - 3 O2 -7.485 -3.169 13.964 ad 1 L1 -0.586496 - 4 C1 -5.072 -3.655 12.802 ae 1 L1 -0.096744 - 5 C2 -4.509 -2.305 13.274 af 1 L1 0.065947 - 6 N1 -3.845 -2.409 14.577 ah 1 L1 -0.401080 - 7 C3 -4.802 -2.673 15.671 ai 1 L1 0.065947 - 8 C4 -5.461 -4.060 15.573 aj 1 L1 -0.096744 - 9 C5 -2.503 -2.112 14.772 ak 1 L1 0.255462 - 10 C6 -1.750 -2.847 15.682 an 1 L1 -0.212357 - 11 C7 -0.395 -2.595 15.832 ao 1 L1 -0.210038 - 12 C8 0.229 -1.579 15.104 ap 1 L1 0.271300 - 13 N2 1.609 -1.365 15.334 aq 1 L1 -0.569937 - 14 C9 2.532 -0.438 14.780 av 1 L1 0.445834 - 15 N3 2.163 0.392 13.754 aw 1 L1 -0.554788 - 16 C10 3.097 1.239 13.225 ax 1 L1 0.211862 - 17 C11 4.404 1.282 13.694 ay 1 L1 -0.118738 - 18 N4 4.742 0.492 14.759 az 1 L1 0.062899 - 19 C12 5.895 0.387 15.478 bb 1 L1 -0.163983 - 20 C13 5.599 -0.541 16.509 bc 1 L1 0.031009 - 21 N5 4.387 -1.053 16.357 bd 1 L1 -0.516673 - 22 C14 3.836 -0.395 15.323 bf 1 L1 0.172827 - 23 C15 2.625 2.153 12.120 bg 1 L1 0.112098 - 24 C16 3.541 2.643 11.168 bh 1 L1 -0.192995 - 25 C17 3.153 3.464 10.110 bj 1 L1 -0.191331 - 26 C18 1.806 3.818 10.015 bk 1 L1 0.062504 - 27 C19 0.997 4.603 9.120 bl 1 L1 -0.012617 - 28 N6 -0.244 4.610 9.519 bm 1 L1 -0.401829 - 29 N7 -0.333 3.881 10.631 bn 1 L1 -0.021032 - 30 C20 0.885 3.349 10.990 bo 1 L1 0.071092 - 31 C21 1.261 2.515 12.053 bp 1 L1 -0.262958 - 32 C22 -0.530 -0.812 14.206 bq 1 L1 -0.210038 - 33 C23 -1.887 -1.087 14.035 bs 1 L1 -0.212357 - 34 H1 -4.287 -4.412 12.793 bt 1 L1 0.083113 - 35 H2 -5.508 -3.562 11.809 bu 1 L1 0.083113 - 36 H3 -3.788 -1.971 12.524 bv 1 L1 0.064068 - 37 H4 -5.321 -1.598 13.270 bw 1 L1 0.064068 - 38 H5 -4.322 -2.566 16.646 bx 1 L1 0.064068 - 39 H6 -5.575 -1.898 15.688 by 1 L1 0.064068 - 40 H7 -4.689 -4.831 15.595 bz 1 L1 0.083113 - 41 H8 -6.159 -4.229 16.392 cb 1 L1 0.083113 - 42 H9 -2.211 -3.643 16.251 ci 1 L1 0.138940 - 43 H10 0.186 -3.193 16.520 cj 1 L1 0.162952 - 44 H11 2.009 -1.970 16.040 ck 1 L1 0.362206 - 45 H12 5.165 1.949 13.319 cm 1 L1 0.119099 - 46 H13 6.777 0.975 15.274 cn 1 L1 0.148077 - 47 H14 6.243 -0.829 17.324 ct 1 L1 0.148277 - 48 H15 4.580 2.356 11.239 cw 1 L1 0.160160 - 49 H16 3.872 3.810 9.384 da 1 L1 0.144198 - 50 H17 1.303 5.134 8.233 db 1 L1 0.150714 - 51 H18 -1.219 3.774 11.097 dc 1 L1 0.283009 - 52 H19 0.554 2.170 12.787 dd 1 L1 0.134772 - 53 H20 -0.089 -0.016 13.643 de 1 L1 0.162952 - 54 H21 -2.470 -0.496 13.347 df 1 L1 0.138940 -@BOND - 1 1 2 2 - 2 2 3 2 - 3 2 4 1 - 4 2 8 1 - 5 4 5 1 - 6 4 34 1 - 7 4 35 1 - 8 5 6 1 - 9 5 36 1 - 10 5 37 1 - 11 6 7 1 - 12 6 9 1 - 13 7 8 1 - 14 7 38 1 - 15 7 39 1 - 16 8 40 1 - 17 8 41 1 - 18 9 10 2 - 19 9 33 1 - 20 10 11 1 - 21 10 42 1 - 22 11 12 2 - 23 11 43 1 - 24 12 13 1 - 25 12 32 1 - 26 13 14 1 - 27 13 44 1 - 28 14 15 2 - 29 14 22 1 - 30 15 16 1 - 31 16 17 2 - 32 16 23 1 - 33 17 18 1 - 34 17 45 1 - 35 18 19 1 - 36 18 22 1 - 37 19 20 2 - 38 19 46 1 - 39 20 21 1 - 40 20 47 1 - 41 21 22 2 - 42 23 24 2 - 43 23 31 1 - 44 24 25 1 - 45 24 48 1 - 46 25 26 2 - 47 25 49 1 - 48 26 27 1 - 49 26 30 1 - 50 27 28 2 - 51 27 50 1 - 52 28 29 1 - 53 29 30 1 - 54 29 51 1 - 55 30 31 2 - 56 31 52 1 - 57 32 33 2 - 58 32 53 1 - 59 33 54 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265033/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265033/L2.frcmod deleted file mode 100644 index 379a2e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/L2.frcmod +++ /dev/null @@ -1,459 +0,0 @@ -Force Field parameters of SBFGJTSNMVBWKL-UHFFFAOYSA-N from ffengine -MASS -aa 15.999 -ab 32.060 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 - -BOND -aa-ab 683.000 1.453 -ab-ad 683.000 1.453 -ab-ae 200.100 1.808 -ab-aj 200.100 1.808 -ae-af 232.500 1.538 -ae-bt 375.900 1.097 -ae-bu 375.900 1.097 -af-ah 261.800 1.464 -af-bv 375.900 1.097 -af-bw 375.900 1.097 -ah-ai 261.800 1.464 -ah-ak 347.100 1.386 -ai-aj 232.500 1.538 -ai-bx 375.900 1.097 -ai-by 375.900 1.097 -aj-bz 375.900 1.097 -aj-cb 375.900 1.097 -ak-an 378.600 1.398 -ak-bs 378.600 1.398 -an-ao 378.600 1.398 -an-ci 395.700 1.086 -ao-ap 378.600 1.398 -ao-cj 395.700 1.086 -ap-aq 347.100 1.386 -ap-bq 378.600 1.398 -aq-av 363.500 1.373 -aq-ck 529.500 1.012 -av-aw 450.700 1.317 -av-bf 340.200 1.428 -aw-ax 369.100 1.369 -ax-ay 416.100 1.373 -ax-bg 308.200 1.456 -ay-az 354.500 1.380 -ay-cm 403.900 1.082 -az-bb 354.500 1.380 -az-bf 354.500 1.380 -bb-bc 416.100 1.373 -bb-cn 403.900 1.082 -bc-bd 369.100 1.369 -bc-ct 403.900 1.082 -bd-bf 450.700 1.317 -bg-bh 378.600 1.398 -bg-bp 378.600 1.398 -bh-bj 378.600 1.398 -bh-cw 395.700 1.086 -bj-bk 378.600 1.398 -bj-da 395.700 1.086 -bk-bl 308.200 1.456 -bk-bo 378.600 1.398 -bl-bm 450.700 1.317 -bl-db 403.900 1.082 -bm-bn 302.400 1.354 -bn-bo 349.500 1.384 -bn-dc 535.100 1.010 -bo-bp 378.600 1.398 -bp-dd 395.700 1.086 -bq-bs 378.600 1.398 -bq-de 395.700 1.086 -bs-df 395.700 1.086 - -ANGLE -aa-ab-ad 128.200 120.050 -aa-ab-ae 93.700 108.610 -aa-ab-aj 93.700 108.610 -ab-ae-af 64.000 110.220 -ab-ae-bt 43.600 107.150 -ab-ae-bu 43.600 107.150 -ab-aj-ai 64.000 110.220 -ab-aj-bz 43.600 107.150 -ab-aj-cb 43.600 107.150 -ad-ab-ae 93.700 108.610 -ad-ab-aj 93.700 108.610 -ae-ab-aj 70.700 103.830 -ae-af-ah 83.500 110.460 -ae-af-bv 46.900 109.560 -ae-af-bw 46.900 109.560 -af-ae-bt 46.900 109.560 -af-ae-bu 46.900 109.560 -af-ah-ai 65.100 114.510 -af-ah-ak 65.200 119.980 -ah-af-bv 61.200 109.790 -ah-af-bw 61.200 109.790 -ah-ai-aj 83.500 110.460 -ah-ai-bx 61.200 109.790 -ah-ai-by 61.200 109.790 -ah-ak-an 86.200 120.950 -ah-ak-bs 86.200 120.950 -ai-ah-ak 65.200 119.980 -ai-aj-bz 46.900 109.560 -ai-aj-cb 46.900 109.560 -aj-ai-bx 46.900 109.560 -aj-ai-by 46.900 109.560 -ak-an-ao 68.800 120.020 -ak-an-ci 48.700 119.880 -ak-bs-bq 68.800 120.020 -ak-bs-df 48.700 119.880 -an-ak-bs 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-cj 48.700 119.880 -ao-an-ci 48.700 119.880 -ao-ap-aq 86.200 120.950 -ao-ap-bq 68.800 120.020 -ap-ao-cj 48.700 119.880 -ap-aq-av 64.900 129.800 -ap-aq-ck 48.800 116.070 -ap-bq-bs 68.800 120.020 -ap-bq-de 48.700 119.880 -aq-ap-bq 86.200 120.950 -aq-av-aw 111.700 120.650 -aq-av-bf 86.000 119.720 -av-aq-ck 49.300 115.630 -av-aw-ax 73.900 105.490 -av-bf-az 86.500 117.770 -av-bf-bd 90.300 112.560 -aw-av-bf 90.300 112.560 -aw-ax-ay 91.100 111.650 -aw-ax-bg 84.900 120.590 -ax-ay-az 92.700 106.990 -ax-ay-cm 47.800 128.480 -ax-bg-bh 67.100 120.790 -ax-bg-bp 67.100 120.790 -ay-ax-bg 69.800 113.510 -ay-az-bb 70.500 109.900 -ay-az-bf 70.500 109.900 -az-ay-cm 61.500 120.530 -az-bb-bc 92.700 106.990 -az-bb-cn 61.500 120.530 -az-bf-bd 115.500 112.220 -bb-az-bf 70.500 109.900 -bb-bc-bd 91.100 111.650 -bb-bc-ct 47.800 128.480 -bc-bb-cn 47.800 128.480 -bc-bd-bf 73.900 105.490 -bd-bc-ct 61.700 121.140 -bg-bh-bj 68.800 120.020 -bg-bh-cw 48.700 119.880 -bg-bp-bo 68.800 120.020 -bg-bp-dd 48.700 119.880 -bh-bg-bp 68.800 120.020 -bh-bj-bk 68.800 120.020 -bh-bj-da 48.700 119.880 -bj-bh-cw 48.700 119.880 -bj-bk-bl 67.100 120.790 -bj-bk-bo 68.800 120.020 -bk-bj-da 48.700 119.880 -bk-bl-bm 85.300 123.240 -bk-bl-db 45.400 129.250 -bk-bo-bn 87.200 118.340 -bk-bo-bp 68.800 120.020 -bl-bk-bo 67.100 120.790 -bl-bm-bn 93.800 103.820 -bm-bl-db 64.300 118.470 -bm-bn-bo 85.900 117.850 -bm-bn-dc 61.400 119.550 -bn-bo-bp 87.200 118.340 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0.09880 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.42350 0.01610 -dc 0.62100 0.01000 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265033/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265033/L2.mol2 deleted file mode 100644 index 4829680..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/L2.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -L2 -54 59 -SMALL -USER_CHARGES -@ATOM - 1 O1 -6.738 -5.595 13.708 aa 1 L2 -0.586496 - 2 S1 -6.411 -4.183 13.977 ab 1 L2 0.947431 - 3 O2 -7.485 -3.169 13.964 ad 1 L2 -0.586496 - 4 C1 -5.072 -3.655 12.802 ae 1 L2 -0.096744 - 5 C2 -4.509 -2.305 13.274 af 1 L2 0.065947 - 6 N1 -3.845 -2.409 14.577 ah 1 L2 -0.401080 - 7 C3 -4.802 -2.673 15.671 ai 1 L2 0.065947 - 8 C4 -5.461 -4.060 15.573 aj 1 L2 -0.096744 - 9 C5 -2.503 -2.112 14.772 ak 1 L2 0.255462 - 10 C6 -1.750 -2.847 15.682 an 1 L2 -0.212357 - 11 C7 -0.395 -2.595 15.832 ao 1 L2 -0.210038 - 12 C8 0.229 -1.579 15.104 ap 1 L2 0.271300 - 13 N2 1.609 -1.365 15.334 aq 1 L2 -0.569937 - 14 C9 2.532 -0.438 14.780 av 1 L2 0.445834 - 15 N3 2.163 0.392 13.754 aw 1 L2 -0.554788 - 16 C10 3.097 1.239 13.225 ax 1 L2 0.211862 - 17 C11 4.404 1.282 13.694 ay 1 L2 -0.118738 - 18 N4 4.742 0.492 14.759 az 1 L2 0.062899 - 19 C12 5.895 0.387 15.478 bb 1 L2 -0.163983 - 20 C13 5.599 -0.541 16.509 bc 1 L2 0.031009 - 21 N5 4.387 -1.053 16.357 bd 1 L2 -0.516673 - 22 C14 3.836 -0.395 15.323 bf 1 L2 0.172827 - 23 C15 2.625 2.153 12.120 bg 1 L2 0.112098 - 24 C16 3.541 2.643 11.168 bh 1 L2 -0.192995 - 25 C17 3.153 3.464 10.110 bj 1 L2 -0.191331 - 26 C18 1.806 3.818 10.015 bk 1 L2 0.062504 - 27 C19 0.997 4.603 9.120 bl 1 L2 -0.012617 - 28 N6 -0.244 4.610 9.519 bm 1 L2 -0.401829 - 29 N7 -0.333 3.881 10.631 bn 1 L2 -0.021032 - 30 C20 0.885 3.349 10.990 bo 1 L2 0.071092 - 31 C21 1.261 2.515 12.053 bp 1 L2 -0.262958 - 32 C22 -0.530 -0.812 14.206 bq 1 L2 -0.210038 - 33 C23 -1.887 -1.087 14.035 bs 1 L2 -0.212357 - 34 H1 -4.287 -4.412 12.793 bt 1 L2 0.083113 - 35 H2 -5.508 -3.562 11.809 bu 1 L2 0.083113 - 36 H3 -3.788 -1.971 12.524 bv 1 L2 0.064068 - 37 H4 -5.321 -1.598 13.270 bw 1 L2 0.064068 - 38 H5 -4.322 -2.566 16.646 bx 1 L2 0.064068 - 39 H6 -5.575 -1.898 15.688 by 1 L2 0.064068 - 40 H7 -4.689 -4.831 15.595 bz 1 L2 0.083113 - 41 H8 -6.159 -4.229 16.392 cb 1 L2 0.083113 - 42 H9 -2.211 -3.643 16.251 ci 1 L2 0.138940 - 43 H10 0.186 -3.193 16.520 cj 1 L2 0.162952 - 44 H11 2.009 -1.970 16.040 ck 1 L2 0.362206 - 45 H12 5.165 1.949 13.319 cm 1 L2 0.119099 - 46 H13 6.777 0.975 15.274 cn 1 L2 0.148077 - 47 H14 6.243 -0.829 17.324 ct 1 L2 0.148277 - 48 H15 4.580 2.356 11.239 cw 1 L2 0.160160 - 49 H16 3.872 3.810 9.384 da 1 L2 0.144198 - 50 H17 1.303 5.134 8.233 db 1 L2 0.150714 - 51 H18 -1.219 3.774 11.097 dc 1 L2 0.283009 - 52 H19 0.554 2.170 12.787 dd 1 L2 0.134772 - 53 H20 -0.089 -0.016 13.643 de 1 L2 0.162952 - 54 H21 -2.470 -0.496 13.347 df 1 L2 0.138940 -@BOND - 1 1 2 2 - 2 2 3 2 - 3 2 4 1 - 4 2 8 1 - 5 4 5 1 - 6 4 34 1 - 7 4 35 1 - 8 5 6 1 - 9 5 36 1 - 10 5 37 1 - 11 6 7 1 - 12 6 9 1 - 13 7 8 1 - 14 7 38 1 - 15 7 39 1 - 16 8 40 1 - 17 8 41 1 - 18 9 10 2 - 19 9 33 1 - 20 10 11 1 - 21 10 42 1 - 22 11 12 2 - 23 11 43 1 - 24 12 13 1 - 25 12 32 1 - 26 13 14 1 - 27 13 44 1 - 28 14 15 2 - 29 14 22 1 - 30 15 16 1 - 31 16 17 2 - 32 16 23 1 - 33 17 18 1 - 34 17 45 1 - 35 18 19 1 - 36 18 22 1 - 37 19 20 2 - 38 19 46 1 - 39 20 21 1 - 40 20 47 1 - 41 21 22 2 - 42 23 24 2 - 43 23 31 1 - 44 24 25 1 - 45 24 48 1 - 46 25 26 2 - 47 25 49 1 - 48 26 27 1 - 49 26 30 1 - 50 27 28 2 - 51 27 50 1 - 52 28 29 1 - 53 29 30 1 - 54 29 51 1 - 55 30 31 2 - 56 31 52 1 - 57 32 33 2 - 58 32 53 1 - 59 33 54 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265033/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265033/leaprc_header deleted file mode 100644 index 887d544..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/leaprc_header +++ /dev/null @@ -1,57 +0,0 @@ -addAtomTypes { - { "aa" "O" "sp2" } - { "ab" "S" "sp3" } - { "ad" "O" "sp2" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "N" "sp3" } - { "ai" "C" "sp3" } - { "aj" "C" "sp3" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "C" "sp2" } - { "aq" "N" "sp3" } - { "av" "C" "sp2" } - { "aw" "N" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "N" "sp3" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "N" "sp2" } - { "bn" "N" "sp3" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "C" "sp2" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265033/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265033/ligand.ac deleted file mode 100644 index ed600f9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/ligand.ac +++ /dev/null @@ -1,115 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C23 N7 O2 S1 -ATOM 1 O1 MOL 1 -6.738 -5.595 13.708 0.000000 o -ATOM 2 S1 MOL 1 -6.411 -4.183 13.977 0.000000 s6 -ATOM 3 O2 MOL 1 -7.485 -3.169 13.964 0.000000 o -ATOM 4 C1 MOL 1 -5.072 -3.655 12.802 0.000000 c3 -ATOM 5 C2 MOL 1 -4.509 -2.305 13.274 0.000000 c3 -ATOM 6 N1 MOL 1 -3.845 -2.409 14.577 0.000000 nh -ATOM 7 C3 MOL 1 -4.802 -2.673 15.671 0.000000 c3 -ATOM 8 C4 MOL 1 -5.461 -4.060 15.573 0.000000 c3 -ATOM 9 C5 MOL 1 -2.503 -2.112 14.772 0.000000 ca -ATOM 10 C6 MOL 1 -1.750 -2.847 15.682 0.000000 ca -ATOM 11 C7 MOL 1 -0.395 -2.595 15.832 0.000000 ca -ATOM 12 C8 MOL 1 0.229 -1.579 15.104 0.000000 ca -ATOM 13 N2 MOL 1 1.609 -1.365 15.334 0.000000 nu -ATOM 14 C9 MOL 1 2.532 -0.438 14.780 0.000000 cc -ATOM 15 N3 MOL 1 2.163 0.392 13.754 0.000000 nd -ATOM 16 C10 MOL 1 3.097 1.239 13.225 0.000000 cd -ATOM 17 C11 MOL 1 4.404 1.282 13.694 0.000000 cc -ATOM 18 N4 MOL 1 4.742 0.492 14.759 0.000000 na -ATOM 19 C12 MOL 1 5.895 0.387 15.478 0.000000 cc -ATOM 20 C13 MOL 1 5.599 -0.541 16.509 0.000000 cd -ATOM 21 N5 MOL 1 4.387 -1.053 16.357 0.000000 nd -ATOM 22 C14 MOL 1 3.836 -0.395 15.323 0.000000 cc -ATOM 23 C15 MOL 1 2.625 2.153 12.120 0.000000 ca -ATOM 24 C16 MOL 1 3.541 2.643 11.168 0.000000 ca -ATOM 25 C17 MOL 1 3.153 3.464 10.110 0.000000 ca -ATOM 26 C18 MOL 1 1.806 3.818 10.015 0.000000 ca -ATOM 27 C19 MOL 1 0.997 4.603 9.120 0.000000 cc -ATOM 28 N6 MOL 1 -0.244 4.610 9.519 0.000000 nd -ATOM 29 N7 MOL 1 -0.333 3.881 10.631 0.000000 na -ATOM 30 C20 MOL 1 0.885 3.349 10.990 0.000000 ca -ATOM 31 C21 MOL 1 1.261 2.515 12.053 0.000000 ca -ATOM 32 C22 MOL 1 -0.530 -0.812 14.206 0.000000 ca -ATOM 33 C23 MOL 1 -1.887 -1.087 14.035 0.000000 ca -ATOM 34 H1 MOL 1 -4.287 -4.412 12.793 0.000000 h1 -ATOM 35 H2 MOL 1 -5.508 -3.562 11.809 0.000000 h1 -ATOM 36 H3 MOL 1 -3.788 -1.971 12.524 0.000000 h1 -ATOM 37 H4 MOL 1 -5.321 -1.598 13.270 0.000000 h1 -ATOM 38 H5 MOL 1 -4.322 -2.566 16.646 0.000000 h1 -ATOM 39 H6 MOL 1 -5.575 -1.898 15.688 0.000000 h1 -ATOM 40 H7 MOL 1 -4.689 -4.831 15.595 0.000000 h1 -ATOM 41 H8 MOL 1 -6.159 -4.229 16.392 0.000000 h1 -ATOM 42 H9 MOL 1 -2.211 -3.643 16.251 0.000000 ha -ATOM 43 H10 MOL 1 0.186 -3.193 16.520 0.000000 ha -ATOM 44 H11 MOL 1 2.009 -1.970 16.040 0.000000 hn -ATOM 45 H12 MOL 1 5.165 1.949 13.319 0.000000 h4 -ATOM 46 H13 MOL 1 6.777 0.975 15.274 0.000000 h4 -ATOM 47 H14 MOL 1 6.243 -0.829 17.324 0.000000 h4 -ATOM 48 H15 MOL 1 4.580 2.356 11.239 0.000000 ha -ATOM 49 H16 MOL 1 3.872 3.810 9.384 0.000000 ha -ATOM 50 H17 MOL 1 1.303 5.134 8.233 0.000000 h4 -ATOM 51 H18 MOL 1 -1.219 3.774 11.097 0.000000 hn -ATOM 52 H19 MOL 1 0.554 2.170 12.787 0.000000 ha -ATOM 53 H20 MOL 1 -0.089 -0.016 13.643 0.000000 ha -ATOM 54 H21 MOL 1 -2.470 -0.496 13.347 0.000000 ha -BOND 1 1 2 2 O1 S1 -BOND 2 2 3 2 S1 O2 -BOND 3 2 4 1 S1 C1 -BOND 4 2 8 1 S1 C4 -BOND 5 4 5 1 C1 C2 -BOND 6 4 34 1 C1 H1 -BOND 7 4 35 1 C1 H2 -BOND 8 5 6 1 C2 N1 -BOND 9 5 36 1 C2 H3 -BOND 10 5 37 1 C2 H4 -BOND 11 6 7 1 N1 C3 -BOND 12 6 9 1 N1 C5 -BOND 13 7 8 1 C3 C4 -BOND 14 7 38 1 C3 H5 -BOND 15 7 39 1 C3 H6 -BOND 16 8 40 1 C4 H7 -BOND 17 8 41 1 C4 H8 -BOND 18 9 10 7 C5 C6 -BOND 19 9 33 8 C5 C23 -BOND 20 10 11 8 C6 C7 -BOND 21 10 42 1 C6 H9 -BOND 22 11 12 7 C7 C8 -BOND 23 11 43 1 C7 H10 -BOND 24 12 13 1 C8 N2 -BOND 25 12 32 8 C8 C22 -BOND 26 13 14 1 N2 C9 -BOND 27 13 44 1 N2 H11 -BOND 28 14 15 8 C9 N3 -BOND 29 14 22 7 C9 C14 -BOND 30 15 16 7 N3 C10 -BOND 31 16 17 8 C10 C11 -BOND 32 16 23 1 C10 C15 -BOND 33 17 18 7 C11 N4 -BOND 34 17 45 1 C11 H12 -BOND 35 18 19 1 N4 C12 -BOND 36 18 22 7 N4 C14 -BOND 37 19 20 2 C12 C13 -BOND 38 19 46 1 C12 H13 -BOND 39 20 21 1 C13 N5 -BOND 40 20 47 1 C13 H14 -BOND 41 21 22 2 N5 C14 -BOND 42 23 24 7 C15 C16 -BOND 43 23 31 8 C15 C21 -BOND 44 24 25 8 C16 C17 -BOND 45 24 48 1 C16 H15 -BOND 46 25 26 7 C17 C18 -BOND 47 25 49 1 C17 H16 -BOND 48 26 27 1 C18 C19 -BOND 49 26 30 8 C18 C20 -BOND 50 27 28 2 C19 N6 -BOND 51 27 50 1 C19 H17 -BOND 52 28 29 1 N6 N7 -BOND 53 29 30 1 N7 C20 -BOND 54 29 51 1 N7 H18 -BOND 55 30 31 7 C20 C21 -BOND 56 31 52 1 C21 H19 -BOND 57 32 33 7 C22 C23 -BOND 58 32 53 1 C22 H20 -BOND 59 33 54 1 C23 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265033/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265033/ligand.stxff deleted file mode 100644 index bbbf255..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/ligand.stxff +++ /dev/null @@ -1,175 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype o LJ12_6 16.000 3.0481 0.1463 gaff nan nan -atomtype s6 LJ12_6 32.060 3.5324 0.2824 gaff nan nan -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nh LJ12_6 14.010 3.1900 0.2150 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm o s6 harmonic 1.453 683.00 gaff nan nan -bondterm c3 s6 harmonic 1.808 200.10 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 nh harmonic 1.464 261.80 gaff nan nan -bondterm ca nh harmonic 1.386 347.10 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm o s6 o harmonic 120.050 128.200 gaff nan nan -angleterm c3 s6 o harmonic 108.610 93.700 gaff nan nan -angleterm c3 c3 s6 harmonic 110.220 64.000 gaff nan nan -angleterm h1 c3 s6 harmonic 107.150 43.600 gaff nan nan -angleterm c3 s6 c3 harmonic 103.830 70.700 gaff nan nan -angleterm c3 c3 nh harmonic 110.460 83.500 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 nh c3 harmonic 114.510 65.100 gaff nan nan -angleterm c3 nh ca harmonic 119.980 65.200 gaff nan nan -angleterm h1 c3 nh harmonic 109.790 61.200 gaff nan nan -angleterm ca ca nh harmonic 120.950 86.200 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 s6 o amber 0.0000 0.0000 0.1444 0.0000 gaff nan nan -dihedralterm h1 c3 s6 o amber 0.0000 0.0000 0.1444 0.0000 gaff nan nan -dihedralterm nh c3 c3 s6 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 s6 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 s6 c3 amber 0.0000 0.0000 0.1444 0.0000 gaff nan nan -dihedralterm h1 c3 s6 c3 amber 0.0000 0.0000 0.0890 0.0000 gaff nan nan -dihedralterm c3 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nh ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nh c3 amber 0.0000 0.7330 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 nh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm c3 c3 nh ca amber 1.1 gaff nan nan -improperterm ca ca ca nh amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265033/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265033/vacuum.frcmod deleted file mode 100644 index 379a2e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/vacuum.frcmod +++ /dev/null @@ -1,459 +0,0 @@ -Force Field parameters of SBFGJTSNMVBWKL-UHFFFAOYSA-N from ffengine -MASS -aa 15.999 -ab 32.060 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 - -BOND -aa-ab 683.000 1.453 -ab-ad 683.000 1.453 -ab-ae 200.100 1.808 -ab-aj 200.100 1.808 -ae-af 232.500 1.538 -ae-bt 375.900 1.097 -ae-bu 375.900 1.097 -af-ah 261.800 1.464 -af-bv 375.900 1.097 -af-bw 375.900 1.097 -ah-ai 261.800 1.464 -ah-ak 347.100 1.386 -ai-aj 232.500 1.538 -ai-bx 375.900 1.097 -ai-by 375.900 1.097 -aj-bz 375.900 1.097 -aj-cb 375.900 1.097 -ak-an 378.600 1.398 -ak-bs 378.600 1.398 -an-ao 378.600 1.398 -an-ci 395.700 1.086 -ao-ap 378.600 1.398 -ao-cj 395.700 1.086 -ap-aq 347.100 1.386 -ap-bq 378.600 1.398 -aq-av 363.500 1.373 -aq-ck 529.500 1.012 -av-aw 450.700 1.317 -av-bf 340.200 1.428 -aw-ax 369.100 1.369 -ax-ay 416.100 1.373 -ax-bg 308.200 1.456 -ay-az 354.500 1.380 -ay-cm 403.900 1.082 -az-bb 354.500 1.380 -az-bf 354.500 1.380 -bb-bc 416.100 1.373 -bb-cn 403.900 1.082 -bc-bd 369.100 1.369 -bc-ct 403.900 1.082 -bd-bf 450.700 1.317 -bg-bh 378.600 1.398 -bg-bp 378.600 1.398 -bh-bj 378.600 1.398 -bh-cw 395.700 1.086 -bj-bk 378.600 1.398 -bj-da 395.700 1.086 -bk-bl 308.200 1.456 -bk-bo 378.600 1.398 -bl-bm 450.700 1.317 -bl-db 403.900 1.082 -bm-bn 302.400 1.354 -bn-bo 349.500 1.384 -bn-dc 535.100 1.010 -bo-bp 378.600 1.398 -bp-dd 395.700 1.086 -bq-bs 378.600 1.398 -bq-de 395.700 1.086 -bs-df 395.700 1.086 - -ANGLE -aa-ab-ad 128.200 120.050 -aa-ab-ae 93.700 108.610 -aa-ab-aj 93.700 108.610 -ab-ae-af 64.000 110.220 -ab-ae-bt 43.600 107.150 -ab-ae-bu 43.600 107.150 -ab-aj-ai 64.000 110.220 -ab-aj-bz 43.600 107.150 -ab-aj-cb 43.600 107.150 -ad-ab-ae 93.700 108.610 -ad-ab-aj 93.700 108.610 -ae-ab-aj 70.700 103.830 -ae-af-ah 83.500 110.460 -ae-af-bv 46.900 109.560 -ae-af-bw 46.900 109.560 -af-ae-bt 46.900 109.560 -af-ae-bu 46.900 109.560 -af-ah-ai 65.100 114.510 -af-ah-ak 65.200 119.980 -ah-af-bv 61.200 109.790 -ah-af-bw 61.200 109.790 -ah-ai-aj 83.500 110.460 -ah-ai-bx 61.200 109.790 -ah-ai-by 61.200 109.790 -ah-ak-an 86.200 120.950 -ah-ak-bs 86.200 120.950 -ai-ah-ak 65.200 119.980 -ai-aj-bz 46.900 109.560 -ai-aj-cb 46.900 109.560 -aj-ai-bx 46.900 109.560 -aj-ai-by 46.900 109.560 -ak-an-ao 68.800 120.020 -ak-an-ci 48.700 119.880 -ak-bs-bq 68.800 120.020 -ak-bs-df 48.700 119.880 -an-ak-bs 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-cj 48.700 119.880 -ao-an-ci 48.700 119.880 -ao-ap-aq 86.200 120.950 -ao-ap-bq 68.800 120.020 -ap-ao-cj 48.700 119.880 -ap-aq-av 64.900 129.800 -ap-aq-ck 48.800 116.070 -ap-bq-bs 68.800 120.020 -ap-bq-de 48.700 119.880 -aq-ap-bq 86.200 120.950 -aq-av-aw 111.700 120.650 -aq-av-bf 86.000 119.720 -av-aq-ck 49.300 115.630 -av-aw-ax 73.900 105.490 -av-bf-az 86.500 117.770 -av-bf-bd 90.300 112.560 -aw-av-bf 90.300 112.560 -aw-ax-ay 91.100 111.650 -aw-ax-bg 84.900 120.590 -ax-ay-az 92.700 106.990 -ax-ay-cm 47.800 128.480 -ax-bg-bh 67.100 120.790 -ax-bg-bp 67.100 120.790 -ay-ax-bg 69.800 113.510 -ay-az-bb 70.500 109.900 -ay-az-bf 70.500 109.900 -az-ay-cm 61.500 120.530 -az-bb-bc 92.700 106.990 -az-bb-cn 61.500 120.530 -az-bf-bd 115.500 112.220 -bb-az-bf 70.500 109.900 -bb-bc-bd 91.100 111.650 -bb-bc-ct 47.800 128.480 -bc-bb-cn 47.800 128.480 -bc-bd-bf 73.900 105.490 -bd-bc-ct 61.700 121.140 -bg-bh-bj 68.800 120.020 -bg-bh-cw 48.700 119.880 -bg-bp-bo 68.800 120.020 -bg-bp-dd 48.700 119.880 -bh-bg-bp 68.800 120.020 -bh-bj-bk 68.800 120.020 -bh-bj-da 48.700 119.880 -bj-bh-cw 48.700 119.880 -bj-bk-bl 67.100 120.790 -bj-bk-bo 68.800 120.020 -bk-bj-da 48.700 119.880 -bk-bl-bm 85.300 123.240 -bk-bl-db 45.400 129.250 -bk-bo-bn 87.200 118.340 -bk-bo-bp 68.800 120.020 -bl-bk-bo 67.100 120.790 -bl-bm-bn 93.800 103.820 -bm-bl-db 64.300 118.470 -bm-bn-bo 85.900 117.850 -bm-bn-dc 61.400 119.550 -bn-bo-bp 87.200 118.340 -bo-bn-dc 47.000 125.540 -bo-bp-dd 48.700 119.880 -bq-bs-df 48.700 119.880 -bs-bq-de 48.700 119.880 -bt-ae-bu 38.800 108.460 -bv-af-bw 38.800 108.460 -bx-ai-by 38.800 108.460 -bz-aj-cb 38.800 108.460 - -DIHE -aa-ab-ae-af 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-bz 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-cb 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ai 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-bz 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-cb 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-bz 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-cb 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-bt 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-bu 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-bx 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-by 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bf 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bq-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-av-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ax-ay-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-db 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-dc 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-db 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bl-db 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bg-bh-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dc 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ai-aj-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ai-aj-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bb-bc-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-bh-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bq-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ah-an-ak-bs 1.100000 180.000 2.0 -ak-ao-an-ci 1.100000 180.000 2.0 -an-ap-ao-cj 1.100000 180.000 2.0 -ao-aq-ap-bq 1.100000 180.000 2.0 -aq-aw-av-bf 1.100000 180.000 2.0 -aw-ay-ax-bg 1.100000 180.000 2.0 -ax-az-ay-cm 1.100000 180.000 2.0 -ay-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-cn 1.100000 180.000 2.0 -bb-bd-bc-ct 1.100000 180.000 2.0 -av-az-bf-bd 1.100000 180.000 2.0 -ax-bh-bg-bp 1.100000 180.000 2.0 -bg-bj-bh-cw 1.100000 180.000 2.0 -bh-bk-bj-da 1.100000 180.000 2.0 -bj-bl-bk-bo 1.100000 180.000 2.0 -bk-bm-bl-db 1.100000 180.000 2.0 -bm-bo-bn-dc 1.100000 180.000 2.0 -bk-bn-bo-bp 1.100000 180.000 2.0 -bg-bo-bp-dd 1.100000 180.000 2.0 -ap-bs-bq-de 1.100000 180.000 2.0 -ak-bq-bs-df 1.100000 180.000 2.0 - -NONB -aa 1.71069 0.14630 -ab 1.98249 0.28240 -ad 1.71069 0.14630 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.79032 0.21500 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.84027 0.15450 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.79919 0.20420 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.89931 0.09410 -bn 1.79919 0.20420 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.42350 0.01610 -dc 0.62100 0.01000 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265033/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265033/vacuum.mol2 deleted file mode 100644 index 3ca3b97..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/vacuum.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -LIG -54 59 -SMALL -USER_CHARGES -@ATOM - 1 O1 -6.738 -5.595 13.708 aa 1 LIG -0.586496 - 2 S1 -6.411 -4.183 13.977 ab 1 LIG 0.947431 - 3 O2 -7.485 -3.169 13.964 ad 1 LIG -0.586496 - 4 C1 -5.072 -3.655 12.802 ae 1 LIG -0.096744 - 5 C2 -4.509 -2.305 13.274 af 1 LIG 0.065947 - 6 N1 -3.845 -2.409 14.577 ah 1 LIG -0.401080 - 7 C3 -4.802 -2.673 15.671 ai 1 LIG 0.065947 - 8 C4 -5.461 -4.060 15.573 aj 1 LIG -0.096744 - 9 C5 -2.503 -2.112 14.772 ak 1 LIG 0.255462 - 10 C6 -1.750 -2.847 15.682 an 1 LIG -0.212357 - 11 C7 -0.395 -2.595 15.832 ao 1 LIG -0.210038 - 12 C8 0.229 -1.579 15.104 ap 1 LIG 0.271300 - 13 N2 1.609 -1.365 15.334 aq 1 LIG -0.569937 - 14 C9 2.532 -0.438 14.780 av 1 LIG 0.445834 - 15 N3 2.163 0.392 13.754 aw 1 LIG -0.554788 - 16 C10 3.097 1.239 13.225 ax 1 LIG 0.211862 - 17 C11 4.404 1.282 13.694 ay 1 LIG -0.118738 - 18 N4 4.742 0.492 14.759 az 1 LIG 0.062899 - 19 C12 5.895 0.387 15.478 bb 1 LIG -0.163983 - 20 C13 5.599 -0.541 16.509 bc 1 LIG 0.031009 - 21 N5 4.387 -1.053 16.357 bd 1 LIG -0.516673 - 22 C14 3.836 -0.395 15.323 bf 1 LIG 0.172827 - 23 C15 2.625 2.153 12.120 bg 1 LIG 0.112098 - 24 C16 3.541 2.643 11.168 bh 1 LIG -0.192995 - 25 C17 3.153 3.464 10.110 bj 1 LIG -0.191331 - 26 C18 1.806 3.818 10.015 bk 1 LIG 0.062504 - 27 C19 0.997 4.603 9.120 bl 1 LIG -0.012617 - 28 N6 -0.244 4.610 9.519 bm 1 LIG -0.401829 - 29 N7 -0.333 3.881 10.631 bn 1 LIG -0.021032 - 30 C20 0.885 3.349 10.990 bo 1 LIG 0.071092 - 31 C21 1.261 2.515 12.053 bp 1 LIG -0.262958 - 32 C22 -0.530 -0.812 14.206 bq 1 LIG -0.210038 - 33 C23 -1.887 -1.087 14.035 bs 1 LIG -0.212357 - 34 H1 -4.287 -4.412 12.793 bt 1 LIG 0.083113 - 35 H2 -5.508 -3.562 11.809 bu 1 LIG 0.083113 - 36 H3 -3.788 -1.971 12.524 bv 1 LIG 0.064068 - 37 H4 -5.321 -1.598 13.270 bw 1 LIG 0.064068 - 38 H5 -4.322 -2.566 16.646 bx 1 LIG 0.064068 - 39 H6 -5.575 -1.898 15.688 by 1 LIG 0.064068 - 40 H7 -4.689 -4.831 15.595 bz 1 LIG 0.083113 - 41 H8 -6.159 -4.229 16.392 cb 1 LIG 0.083113 - 42 H9 -2.211 -3.643 16.251 ci 1 LIG 0.138940 - 43 H10 0.186 -3.193 16.520 cj 1 LIG 0.162952 - 44 H11 2.009 -1.970 16.040 ck 1 LIG 0.362206 - 45 H12 5.165 1.949 13.319 cm 1 LIG 0.119099 - 46 H13 6.777 0.975 15.274 cn 1 LIG 0.148077 - 47 H14 6.243 -0.829 17.324 ct 1 LIG 0.148277 - 48 H15 4.580 2.356 11.239 cw 1 LIG 0.160160 - 49 H16 3.872 3.810 9.384 da 1 LIG 0.144198 - 50 H17 1.303 5.134 8.233 db 1 LIG 0.150714 - 51 H18 -1.219 3.774 11.097 dc 1 LIG 0.283009 - 52 H19 0.554 2.170 12.787 dd 1 LIG 0.134772 - 53 H20 -0.089 -0.016 13.643 de 1 LIG 0.162952 - 54 H21 -2.470 -0.496 13.347 df 1 LIG 0.138940 -@BOND - 1 1 2 2 - 2 2 3 2 - 3 2 4 1 - 4 2 8 1 - 5 4 5 1 - 6 4 34 1 - 7 4 35 1 - 8 5 6 1 - 9 5 36 1 - 10 5 37 1 - 11 6 7 1 - 12 6 9 1 - 13 7 8 1 - 14 7 38 1 - 15 7 39 1 - 16 8 40 1 - 17 8 41 1 - 18 9 10 2 - 19 9 33 1 - 20 10 11 1 - 21 10 42 1 - 22 11 12 2 - 23 11 43 1 - 24 12 13 1 - 25 12 32 1 - 26 13 14 1 - 27 13 44 1 - 28 14 15 2 - 29 14 22 1 - 30 15 16 1 - 31 16 17 2 - 32 16 23 1 - 33 17 18 1 - 34 17 45 1 - 35 18 19 1 - 36 18 22 1 - 37 19 20 2 - 38 19 46 1 - 39 20 21 1 - 40 20 47 1 - 41 21 22 2 - 42 23 24 2 - 43 23 31 1 - 44 24 25 1 - 45 24 48 1 - 46 25 26 2 - 47 25 49 1 - 48 26 27 1 - 49 26 30 1 - 50 27 28 2 - 51 27 50 1 - 52 28 29 1 - 53 29 30 1 - 54 29 51 1 - 55 30 31 2 - 56 31 52 1 - 57 32 33 2 - 58 32 53 1 - 59 33 54 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265033/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265033/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265033/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265033/vacuum_gaff.frcmod deleted file mode 100644 index 379a2e1..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/vacuum_gaff.frcmod +++ /dev/null @@ -1,459 +0,0 @@ -Force Field parameters of SBFGJTSNMVBWKL-UHFFFAOYSA-N from ffengine -MASS -aa 15.999 -ab 32.060 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 12.011 -aq 14.007 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 14.007 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 14.007 -bo 12.011 -bp 12.011 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 - -BOND -aa-ab 683.000 1.453 -ab-ad 683.000 1.453 -ab-ae 200.100 1.808 -ab-aj 200.100 1.808 -ae-af 232.500 1.538 -ae-bt 375.900 1.097 -ae-bu 375.900 1.097 -af-ah 261.800 1.464 -af-bv 375.900 1.097 -af-bw 375.900 1.097 -ah-ai 261.800 1.464 -ah-ak 347.100 1.386 -ai-aj 232.500 1.538 -ai-bx 375.900 1.097 -ai-by 375.900 1.097 -aj-bz 375.900 1.097 -aj-cb 375.900 1.097 -ak-an 378.600 1.398 -ak-bs 378.600 1.398 -an-ao 378.600 1.398 -an-ci 395.700 1.086 -ao-ap 378.600 1.398 -ao-cj 395.700 1.086 -ap-aq 347.100 1.386 -ap-bq 378.600 1.398 -aq-av 363.500 1.373 -aq-ck 529.500 1.012 -av-aw 450.700 1.317 -av-bf 340.200 1.428 -aw-ax 369.100 1.369 -ax-ay 416.100 1.373 -ax-bg 308.200 1.456 -ay-az 354.500 1.380 -ay-cm 403.900 1.082 -az-bb 354.500 1.380 -az-bf 354.500 1.380 -bb-bc 416.100 1.373 -bb-cn 403.900 1.082 -bc-bd 369.100 1.369 -bc-ct 403.900 1.082 -bd-bf 450.700 1.317 -bg-bh 378.600 1.398 -bg-bp 378.600 1.398 -bh-bj 378.600 1.398 -bh-cw 395.700 1.086 -bj-bk 378.600 1.398 -bj-da 395.700 1.086 -bk-bl 308.200 1.456 -bk-bo 378.600 1.398 -bl-bm 450.700 1.317 -bl-db 403.900 1.082 -bm-bn 302.400 1.354 -bn-bo 349.500 1.384 -bn-dc 535.100 1.010 -bo-bp 378.600 1.398 -bp-dd 395.700 1.086 -bq-bs 378.600 1.398 -bq-de 395.700 1.086 -bs-df 395.700 1.086 - -ANGLE -aa-ab-ad 128.200 120.050 -aa-ab-ae 93.700 108.610 -aa-ab-aj 93.700 108.610 -ab-ae-af 64.000 110.220 -ab-ae-bt 43.600 107.150 -ab-ae-bu 43.600 107.150 -ab-aj-ai 64.000 110.220 -ab-aj-bz 43.600 107.150 -ab-aj-cb 43.600 107.150 -ad-ab-ae 93.700 108.610 -ad-ab-aj 93.700 108.610 -ae-ab-aj 70.700 103.830 -ae-af-ah 83.500 110.460 -ae-af-bv 46.900 109.560 -ae-af-bw 46.900 109.560 -af-ae-bt 46.900 109.560 -af-ae-bu 46.900 109.560 -af-ah-ai 65.100 114.510 -af-ah-ak 65.200 119.980 -ah-af-bv 61.200 109.790 -ah-af-bw 61.200 109.790 -ah-ai-aj 83.500 110.460 -ah-ai-bx 61.200 109.790 -ah-ai-by 61.200 109.790 -ah-ak-an 86.200 120.950 -ah-ak-bs 86.200 120.950 -ai-ah-ak 65.200 119.980 -ai-aj-bz 46.900 109.560 -ai-aj-cb 46.900 109.560 -aj-ai-bx 46.900 109.560 -aj-ai-by 46.900 109.560 -ak-an-ao 68.800 120.020 -ak-an-ci 48.700 119.880 -ak-bs-bq 68.800 120.020 -ak-bs-df 48.700 119.880 -an-ak-bs 68.800 120.020 -an-ao-ap 68.800 120.020 -an-ao-cj 48.700 119.880 -ao-an-ci 48.700 119.880 -ao-ap-aq 86.200 120.950 -ao-ap-bq 68.800 120.020 -ap-ao-cj 48.700 119.880 -ap-aq-av 64.900 129.800 -ap-aq-ck 48.800 116.070 -ap-bq-bs 68.800 120.020 -ap-bq-de 48.700 119.880 -aq-ap-bq 86.200 120.950 -aq-av-aw 111.700 120.650 -aq-av-bf 86.000 119.720 -av-aq-ck 49.300 115.630 -av-aw-ax 73.900 105.490 -av-bf-az 86.500 117.770 -av-bf-bd 90.300 112.560 -aw-av-bf 90.300 112.560 -aw-ax-ay 91.100 111.650 -aw-ax-bg 84.900 120.590 -ax-ay-az 92.700 106.990 -ax-ay-cm 47.800 128.480 -ax-bg-bh 67.100 120.790 -ax-bg-bp 67.100 120.790 -ay-ax-bg 69.800 113.510 -ay-az-bb 70.500 109.900 -ay-az-bf 70.500 109.900 -az-ay-cm 61.500 120.530 -az-bb-bc 92.700 106.990 -az-bb-cn 61.500 120.530 -az-bf-bd 115.500 112.220 -bb-az-bf 70.500 109.900 -bb-bc-bd 91.100 111.650 -bb-bc-ct 47.800 128.480 -bc-bb-cn 47.800 128.480 -bc-bd-bf 73.900 105.490 -bd-bc-ct 61.700 121.140 -bg-bh-bj 68.800 120.020 -bg-bh-cw 48.700 119.880 -bg-bp-bo 68.800 120.020 -bg-bp-dd 48.700 119.880 -bh-bg-bp 68.800 120.020 -bh-bj-bk 68.800 120.020 -bh-bj-da 48.700 119.880 -bj-bh-cw 48.700 119.880 -bj-bk-bl 67.100 120.790 -bj-bk-bo 68.800 120.020 -bk-bj-da 48.700 119.880 -bk-bl-bm 85.300 123.240 -bk-bl-db 45.400 129.250 -bk-bo-bn 87.200 118.340 -bk-bo-bp 68.800 120.020 -bl-bk-bo 67.100 120.790 -bl-bm-bn 93.800 103.820 -bm-bl-db 64.300 118.470 -bm-bn-bo 85.900 117.850 -bm-bn-dc 61.400 119.550 -bn-bo-bp 87.200 118.340 -bo-bn-dc 47.000 125.540 -bo-bp-dd 48.700 119.880 -bq-bs-df 48.700 119.880 -bs-bq-de 48.700 119.880 -bt-ae-bu 38.800 108.460 -bv-af-bw 38.800 108.460 -bx-ai-by 38.800 108.460 -bz-aj-cb 38.800 108.460 - -DIHE -aa-ab-ae-af 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ae-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-ai 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-bz 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-aj-cb 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ae-af-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aj-ai-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-af 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bt 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-ae-bu 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-ai 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-bz 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aj-cb 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-ai 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-bz 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ab-aj-cb 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ab-aj 1 0.144400 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ak-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bw 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-an 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-ak-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-bt 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ab-ae-bu 1 0.089000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-ak 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-bv 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-af-bw 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-bx 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ah-ai-by 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bs-bq-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bq-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bf 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bq-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-bs 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bq-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bg 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bf-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bg-bp 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bh-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bg-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bg-bp 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bg 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bf-bd-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-bf-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-bf 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-av-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-az-bb-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-ax-ay-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bp-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-db 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bn-dc 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-db 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bk-bl-db 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bg-bh-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-dc 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-ap-aq-ck 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-ak-an-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ae-af-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ae-af-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ai-aj-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ai-aj-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ci-an-ao-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cn-bb-bc-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cw-bh-bj-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -de-bq-bs-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ah-an-ak-bs 1.100000 180.000 2.0 -ak-ao-an-ci 1.100000 180.000 2.0 -an-ap-ao-cj 1.100000 180.000 2.0 -ao-aq-ap-bq 1.100000 180.000 2.0 -aq-aw-av-bf 1.100000 180.000 2.0 -aw-ay-ax-bg 1.100000 180.000 2.0 -ax-az-ay-cm 1.100000 180.000 2.0 -ay-bb-az-bf 1.100000 180.000 2.0 -az-bc-bb-cn 1.100000 180.000 2.0 -bb-bd-bc-ct 1.100000 180.000 2.0 -av-az-bf-bd 1.100000 180.000 2.0 -ax-bh-bg-bp 1.100000 180.000 2.0 -bg-bj-bh-cw 1.100000 180.000 2.0 -bh-bk-bj-da 1.100000 180.000 2.0 -bj-bl-bk-bo 1.100000 180.000 2.0 -bk-bm-bl-db 1.100000 180.000 2.0 -bm-bo-bn-dc 1.100000 180.000 2.0 -bk-bn-bo-bp 1.100000 180.000 2.0 -bg-bo-bp-dd 1.100000 180.000 2.0 -ap-bs-bq-de 1.100000 180.000 2.0 -ak-bq-bs-df 1.100000 180.000 2.0 - -NONB -aa 1.71069 0.14630 -ab 1.98249 0.28240 -ad 1.71069 0.14630 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.79032 0.21500 -ai 1.90689 0.10780 -aj 1.90689 0.10780 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.86059 0.09880 -aq 1.84027 0.15450 -av 1.86059 0.09880 -aw 1.89931 0.09410 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.79919 0.20420 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.89931 0.09410 -bn 1.79919 0.20420 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.86059 0.09880 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 0.62100 0.01000 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.47351 0.01610 -da 1.47351 0.01610 -db 1.42350 0.01610 -dc 0.62100 0.01000 -dd 1.47351 0.01610 -de 1.47351 0.01610 -df 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265033/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265033/vacuum_stxat.mol2 deleted file mode 100644 index bcf57e7..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/vacuum_stxat.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -LIG -54 59 -SMALL -USER_CHARGES -@ATOM - 1 O1 -6.738 -5.595 13.708 o 1 LIG -0.586496 - 2 S1 -6.411 -4.183 13.977 s6 1 LIG 0.947431 - 3 O2 -7.485 -3.169 13.964 o 1 LIG -0.586496 - 4 C1 -5.072 -3.655 12.802 c3 1 LIG -0.096744 - 5 C2 -4.509 -2.305 13.274 c3 1 LIG 0.065947 - 6 N1 -3.845 -2.409 14.577 nh 1 LIG -0.401080 - 7 C3 -4.802 -2.673 15.671 c3 1 LIG 0.065947 - 8 C4 -5.461 -4.060 15.573 c3 1 LIG -0.096744 - 9 C5 -2.503 -2.112 14.772 ca 1 LIG 0.255462 - 10 C6 -1.750 -2.847 15.682 ca 1 LIG -0.212357 - 11 C7 -0.395 -2.595 15.832 ca 1 LIG -0.210038 - 12 C8 0.229 -1.579 15.104 ca 1 LIG 0.271300 - 13 N2 1.609 -1.365 15.334 nu 1 LIG -0.569937 - 14 C9 2.532 -0.438 14.780 cc 1 LIG 0.445834 - 15 N3 2.163 0.392 13.754 nd 1 LIG -0.554788 - 16 C10 3.097 1.239 13.225 cd 1 LIG 0.211862 - 17 C11 4.404 1.282 13.694 cc 1 LIG -0.118738 - 18 N4 4.742 0.492 14.759 na 1 LIG 0.062899 - 19 C12 5.895 0.387 15.478 cc 1 LIG -0.163983 - 20 C13 5.599 -0.541 16.509 cd 1 LIG 0.031009 - 21 N5 4.387 -1.053 16.357 nd 1 LIG -0.516673 - 22 C14 3.836 -0.395 15.323 cc 1 LIG 0.172827 - 23 C15 2.625 2.153 12.120 ca 1 LIG 0.112098 - 24 C16 3.541 2.643 11.168 ca 1 LIG -0.192995 - 25 C17 3.153 3.464 10.110 ca 1 LIG -0.191331 - 26 C18 1.806 3.818 10.015 ca 1 LIG 0.062504 - 27 C19 0.997 4.603 9.120 cc 1 LIG -0.012617 - 28 N6 -0.244 4.610 9.519 nd 1 LIG -0.401829 - 29 N7 -0.333 3.881 10.631 na 1 LIG -0.021032 - 30 C20 0.885 3.349 10.990 ca 1 LIG 0.071092 - 31 C21 1.261 2.515 12.053 ca 1 LIG -0.262958 - 32 C22 -0.530 -0.812 14.206 ca 1 LIG -0.210038 - 33 C23 -1.887 -1.087 14.035 ca 1 LIG -0.212357 - 34 H1 -4.287 -4.412 12.793 h1 1 LIG 0.083113 - 35 H2 -5.508 -3.562 11.809 h1 1 LIG 0.083113 - 36 H3 -3.788 -1.971 12.524 h1 1 LIG 0.064068 - 37 H4 -5.321 -1.598 13.270 h1 1 LIG 0.064068 - 38 H5 -4.322 -2.566 16.646 h1 1 LIG 0.064068 - 39 H6 -5.575 -1.898 15.688 h1 1 LIG 0.064068 - 40 H7 -4.689 -4.831 15.595 h1 1 LIG 0.083113 - 41 H8 -6.159 -4.229 16.392 h1 1 LIG 0.083113 - 42 H9 -2.211 -3.643 16.251 ha 1 LIG 0.138940 - 43 H10 0.186 -3.193 16.520 ha 1 LIG 0.162952 - 44 H11 2.009 -1.970 16.040 hn 1 LIG 0.362206 - 45 H12 5.165 1.949 13.319 h4 1 LIG 0.119099 - 46 H13 6.777 0.975 15.274 h4 1 LIG 0.148077 - 47 H14 6.243 -0.829 17.324 h4 1 LIG 0.148277 - 48 H15 4.580 2.356 11.239 ha 1 LIG 0.160160 - 49 H16 3.872 3.810 9.384 ha 1 LIG 0.144198 - 50 H17 1.303 5.134 8.233 h4 1 LIG 0.150714 - 51 H18 -1.219 3.774 11.097 hn 1 LIG 0.283009 - 52 H19 0.554 2.170 12.787 ha 1 LIG 0.134772 - 53 H20 -0.089 -0.016 13.643 ha 1 LIG 0.162952 - 54 H21 -2.470 -0.496 13.347 ha 1 LIG 0.138940 -@BOND - 1 1 2 2 - 2 2 3 2 - 3 2 4 1 - 4 2 8 1 - 5 4 5 1 - 6 4 34 1 - 7 4 35 1 - 8 5 6 1 - 9 5 36 1 - 10 5 37 1 - 11 6 7 1 - 12 6 9 1 - 13 7 8 1 - 14 7 38 1 - 15 7 39 1 - 16 8 40 1 - 17 8 41 1 - 18 9 10 2 - 19 9 33 1 - 20 10 11 1 - 21 10 42 1 - 22 11 12 2 - 23 11 43 1 - 24 12 13 1 - 25 12 32 1 - 26 13 14 1 - 27 13 44 1 - 28 14 15 2 - 29 14 22 1 - 30 15 16 1 - 31 16 17 2 - 32 16 23 1 - 33 17 18 1 - 34 17 45 1 - 35 18 19 1 - 36 18 22 1 - 37 19 20 2 - 38 19 46 1 - 39 20 21 1 - 40 20 47 1 - 41 21 22 2 - 42 23 24 2 - 43 23 31 1 - 44 24 25 1 - 45 24 48 1 - 46 25 26 2 - 47 25 49 1 - 48 26 27 1 - 49 26 30 1 - 50 27 28 2 - 51 27 50 1 - 52 28 29 1 - 53 29 30 1 - 54 29 51 1 - 55 30 31 2 - 56 31 52 1 - 57 32 33 2 - 58 32 53 1 - 59 33 54 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265033/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265033/vacuum_sybyl.mol2 deleted file mode 100644 index beef21c..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265033/vacuum_sybyl.mol2 +++ /dev/null @@ -1,122 +0,0 @@ -@MOLECULE -LIG -54 59 -SMALL -USER_CHARGES -@ATOM - 1 O1 -6.738 -5.595 13.708 O.aa 1 LIG -0.586496 - 2 S1 -6.411 -4.183 13.977 S.ab 1 LIG 0.947431 - 3 O2 -7.485 -3.169 13.964 O.ad 1 LIG -0.586496 - 4 C1 -5.072 -3.655 12.802 C.ae 1 LIG -0.096744 - 5 C2 -4.509 -2.305 13.274 C.af 1 LIG 0.065947 - 6 N1 -3.845 -2.409 14.577 N.ah 1 LIG -0.401080 - 7 C3 -4.802 -2.673 15.671 C.ai 1 LIG 0.065947 - 8 C4 -5.461 -4.060 15.573 C.aj 1 LIG -0.096744 - 9 C5 -2.503 -2.112 14.772 C.ak 1 LIG 0.255462 - 10 C6 -1.750 -2.847 15.682 C.an 1 LIG -0.212357 - 11 C7 -0.395 -2.595 15.832 C.ao 1 LIG -0.210038 - 12 C8 0.229 -1.579 15.104 C.ap 1 LIG 0.271300 - 13 N2 1.609 -1.365 15.334 N.aq 1 LIG -0.569937 - 14 C9 2.532 -0.438 14.780 C.av 1 LIG 0.445834 - 15 N3 2.163 0.392 13.754 N.aw 1 LIG -0.554788 - 16 C10 3.097 1.239 13.225 C.ax 1 LIG 0.211862 - 17 C11 4.404 1.282 13.694 C.ay 1 LIG -0.118738 - 18 N4 4.742 0.492 14.759 N.az 1 LIG 0.062899 - 19 C12 5.895 0.387 15.478 C.bb 1 LIG -0.163983 - 20 C13 5.599 -0.541 16.509 C.bc 1 LIG 0.031009 - 21 N5 4.387 -1.053 16.357 N.bd 1 LIG -0.516673 - 22 C14 3.836 -0.395 15.323 C.bf 1 LIG 0.172827 - 23 C15 2.625 2.153 12.120 C.bg 1 LIG 0.112098 - 24 C16 3.541 2.643 11.168 C.bh 1 LIG -0.192995 - 25 C17 3.153 3.464 10.110 C.bj 1 LIG -0.191331 - 26 C18 1.806 3.818 10.015 C.bk 1 LIG 0.062504 - 27 C19 0.997 4.603 9.120 C.bl 1 LIG -0.012617 - 28 N6 -0.244 4.610 9.519 N.bm 1 LIG -0.401829 - 29 N7 -0.333 3.881 10.631 N.bn 1 LIG -0.021032 - 30 C20 0.885 3.349 10.990 C.bo 1 LIG 0.071092 - 31 C21 1.261 2.515 12.053 C.bp 1 LIG -0.262958 - 32 C22 -0.530 -0.812 14.206 C.bq 1 LIG -0.210038 - 33 C23 -1.887 -1.087 14.035 C.bs 1 LIG -0.212357 - 34 H1 -4.287 -4.412 12.793 H.bt 1 LIG 0.083113 - 35 H2 -5.508 -3.562 11.809 H.bu 1 LIG 0.083113 - 36 H3 -3.788 -1.971 12.524 H.bv 1 LIG 0.064068 - 37 H4 -5.321 -1.598 13.270 H.bw 1 LIG 0.064068 - 38 H5 -4.322 -2.566 16.646 H.bx 1 LIG 0.064068 - 39 H6 -5.575 -1.898 15.688 H.by 1 LIG 0.064068 - 40 H7 -4.689 -4.831 15.595 H.bz 1 LIG 0.083113 - 41 H8 -6.159 -4.229 16.392 H.cb 1 LIG 0.083113 - 42 H9 -2.211 -3.643 16.251 H.ci 1 LIG 0.138940 - 43 H10 0.186 -3.193 16.520 H.cj 1 LIG 0.162952 - 44 H11 2.009 -1.970 16.040 H.ck 1 LIG 0.362206 - 45 H12 5.165 1.949 13.319 H.cm 1 LIG 0.119099 - 46 H13 6.777 0.975 15.274 H.cn 1 LIG 0.148077 - 47 H14 6.243 -0.829 17.324 H.ct 1 LIG 0.148277 - 48 H15 4.580 2.356 11.239 H.cw 1 LIG 0.160160 - 49 H16 3.872 3.810 9.384 H.da 1 LIG 0.144198 - 50 H17 1.303 5.134 8.233 H.db 1 LIG 0.150714 - 51 H18 -1.219 3.774 11.097 H.dc 1 LIG 0.283009 - 52 H19 0.554 2.170 12.787 H.dd 1 LIG 0.134772 - 53 H20 -0.089 -0.016 13.643 H.de 1 LIG 0.162952 - 54 H21 -2.470 -0.496 13.347 H.df 1 LIG 0.138940 -@BOND - 1 1 2 2 - 2 2 3 2 - 3 2 4 1 - 4 2 8 1 - 5 4 5 1 - 6 4 34 1 - 7 4 35 1 - 8 5 6 1 - 9 5 36 1 - 10 5 37 1 - 11 6 7 1 - 12 6 9 1 - 13 7 8 1 - 14 7 38 1 - 15 7 39 1 - 16 8 40 1 - 17 8 41 1 - 18 9 10 2 - 19 9 33 1 - 20 10 11 1 - 21 10 42 1 - 22 11 12 2 - 23 11 43 1 - 24 12 13 1 - 25 12 32 1 - 26 13 14 1 - 27 13 44 1 - 28 14 15 2 - 29 14 22 1 - 30 15 16 1 - 31 16 17 2 - 32 16 23 1 - 33 17 18 1 - 34 17 45 1 - 35 18 19 1 - 36 18 22 1 - 37 19 20 2 - 38 19 46 1 - 39 20 21 1 - 40 20 47 1 - 41 21 22 2 - 42 23 24 2 - 43 23 31 1 - 44 24 25 1 - 45 24 48 1 - 46 25 26 2 - 47 25 49 1 - 48 26 27 1 - 49 26 30 1 - 50 27 28 2 - 51 27 50 1 - 52 28 29 1 - 53 29 30 1 - 54 29 51 1 - 55 30 31 2 - 56 31 52 1 - 57 32 33 2 - 58 32 53 1 - 59 33 54 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265034/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265034/L1.frcmod deleted file mode 100644 index 925c11d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/L1.frcmod +++ /dev/null @@ -1,456 +0,0 @@ -Force Field parameters of WZPXYZKKCFFWMJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 15.999 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ah 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 232.500 1.538 -ab-bt 375.900 1.097 -ab-bu 375.900 1.097 -ad-ae 232.500 1.538 -ad-ai 250.300 1.516 -ad-bv 375.900 1.097 -ae-af 232.500 1.538 -ae-bw 375.900 1.097 -ae-bx 375.900 1.097 -af-ah 284.800 1.432 -af-by 375.900 1.097 -af-bz 375.900 1.097 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-cb 395.700 1.086 -ak-an 378.600 1.398 -ak-ci 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-cj 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-ck 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-cm 403.900 1.082 -az-bb 369.100 1.369 -az-cn 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-ct 395.700 1.086 -bg-bh 378.600 1.398 -bg-cw 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-da 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-db 535.100 1.010 -bm-bn 378.600 1.398 -bn-dc 395.700 1.086 -bo-bp 378.600 1.398 -bo-dd 395.700 1.086 -bp-de 395.700 1.086 - -ANGLE -aa-ab-ad 64.900 111.510 -aa-ab-bt 46.800 109.800 -aa-ab-bu 46.800 109.800 -aa-ah-af 66.300 112.480 -ab-aa-ah 85.300 107.970 -ab-aa-bq 46.900 109.560 -ab-aa-bs 46.900 109.560 -ab-ad-ae 64.900 111.510 -ab-ad-ai 65.200 112.070 -ab-ad-bv 46.800 109.800 -ad-ab-bt 46.800 109.800 -ad-ab-bu 46.800 109.800 -ad-ae-af 64.900 111.510 -ad-ae-bw 46.800 109.800 -ad-ae-bx 46.800 109.800 -ad-ai-aj 65.600 120.770 -ad-ai-bp 65.600 120.770 -ae-ad-ai 65.200 112.070 -ae-ad-bv 46.800 109.800 -ae-af-ah 85.300 107.970 -ae-af-by 46.900 109.560 -ae-af-bz 46.900 109.560 -af-ae-bw 46.800 109.800 -af-ae-bx 46.800 109.800 -ah-aa-bq 62.400 109.780 -ah-aa-bs 62.400 109.780 -ah-af-by 62.400 109.780 -ah-af-bz 62.400 109.780 -ai-ad-bv 47.300 110.470 -ai-aj-ak 68.800 120.020 -ai-aj-cb 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-de 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-ci 48.700 119.880 -ak-aj-cb 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-ci 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-cj 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dd 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-cj 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-ck 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-ck 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-cm 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cn 47.800 128.480 -az-ay-cm 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cn 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-ct 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-dc 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-cw 48.700 119.880 -bg-bf-ct 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-cw 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-da 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-da 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-db 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-db 47.000 125.540 -bm-bn-dc 48.700 119.880 -bo-bp-de 48.700 119.880 -bp-bo-dd 48.700 119.880 -bq-aa-bs 38.800 108.460 -bt-ab-bu 39.000 107.580 -bw-ae-bx 39.000 107.580 -by-af-bz 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-by 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-bz 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bx 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-aj 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-bp 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-aj 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-bp 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bq 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bs 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ad-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-da 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-db 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-db 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-da 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-db 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-ad-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ab-ad-bv 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ab-ad-bv 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-bw 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-bx 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-aj-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-ay-az-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bf-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-bo-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-cb 1.100000 180.000 2.0 -aj-an-ak-ci 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-ck 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-cm 1.100000 180.000 2.0 -ay-bb-az-cn 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-ct 1.100000 180.000 2.0 -bf-bh-bg-cw 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-da 1.100000 180.000 2.0 -bk-bm-bl-db 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-dc 1.100000 180.000 2.0 -an-bp-bo-dd 1.100000 180.000 2.0 -ai-bo-bp-de 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.77130 0.07260 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.45931 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.42350 0.01610 -db 0.62100 0.01000 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265034/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265034/L1.mol2 deleted file mode 100644 index 5fd3287..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/L1.mol2 +++ /dev/null @@ -1,120 +0,0 @@ -@MOLECULE -L1 -53 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -5.748 -4.135 14.092 aa 1 L1 0.224707 - 2 C2 -4.247 -3.796 14.104 ab 1 L1 -0.087025 - 3 C3 -4.005 -2.387 14.667 ad 1 L1 0.115166 - 4 C4 -4.721 -2.235 16.020 ae 1 L1 -0.087025 - 5 C5 -6.199 -2.653 15.914 af 1 L1 0.224707 - 6 O1 -6.295 -3.979 15.399 ah 1 L1 -0.483718 - 7 C6 -2.516 -2.102 14.803 ai 1 L1 0.054999 - 8 C7 -1.744 -2.865 15.677 aj 1 L1 -0.193806 - 9 C8 -0.395 -2.607 15.818 ak 1 L1 -0.212422 - 10 C9 0.217 -1.579 15.093 an 1 L1 0.278950 - 11 N1 1.596 -1.341 15.341 ao 1 L1 -0.569145 - 12 C10 2.535 -0.443 14.763 ap 1 L1 0.446517 - 13 N2 2.183 0.368 13.720 aq 1 L1 -0.551906 - 14 C11 3.114 1.237 13.216 av 1 L1 0.212107 - 15 C12 4.419 1.284 13.702 aw 1 L1 -0.117684 - 16 N3 4.747 0.488 14.759 ax 1 L1 0.062978 - 17 C13 5.898 0.377 15.486 ay 1 L1 -0.163819 - 18 C14 5.588 -0.524 16.529 az 1 L1 0.031405 - 19 N4 4.375 -1.042 16.375 bb 1 L1 -0.515698 - 20 C15 3.836 -0.393 15.327 bc 1 L1 0.172818 - 21 C16 2.638 2.162 12.120 bd 1 L1 0.112081 - 22 C17 3.546 2.640 11.162 bf 1 L1 -0.192358 - 23 C18 3.144 3.462 10.111 bg 1 L1 -0.190668 - 24 C19 1.798 3.816 10.018 bh 1 L1 0.062676 - 25 C20 0.991 4.593 9.120 bj 1 L1 -0.012364 - 26 N5 -0.250 4.605 9.513 bk 1 L1 -0.401677 - 27 N6 -0.338 3.895 10.626 bl 1 L1 -0.021756 - 28 C21 0.886 3.362 10.995 bm 1 L1 0.070986 - 29 C22 1.274 2.543 12.062 bn 1 L1 -0.262853 - 30 C23 -0.553 -0.816 14.195 bo 1 L1 -0.212422 - 31 C24 -1.922 -1.079 14.057 bp 1 L1 -0.193806 - 32 H1 -6.280 -3.484 13.394 bq 1 L1 0.013518 - 33 H2 -5.904 -5.158 13.755 bs 1 L1 0.013518 - 34 H3 -3.841 -3.876 13.098 bt 1 L1 0.020863 - 35 H4 -3.726 -4.532 14.720 bu 1 L1 0.020863 - 36 H5 -4.409 -1.651 13.968 bv 1 L1 0.005512 - 37 H6 -4.650 -1.208 16.376 bw 1 L1 0.020863 - 38 H7 -4.235 -2.865 16.767 bx 1 L1 0.020863 - 39 H8 -6.741 -1.968 15.257 by 1 L1 0.013518 - 40 H9 -6.678 -2.607 16.889 bz 1 L1 0.013518 - 41 H10 -2.199 -3.658 16.259 cb 1 L1 0.141962 - 42 H11 0.189 -3.203 16.508 ci 1 L1 0.159311 - 43 H12 1.965 -1.865 16.117 cj 1 L1 0.362684 - 44 H13 5.181 1.963 13.342 ck 1 L1 0.119847 - 45 H14 6.786 0.949 15.276 cm 1 L1 0.148583 - 46 H15 6.229 -0.794 17.352 cn 1 L1 0.148859 - 47 H16 4.588 2.347 11.222 ct 1 L1 0.161103 - 48 H17 3.853 3.806 9.383 cw 1 L1 0.145598 - 49 H18 1.302 5.114 8.237 da 1 L1 0.150933 - 50 H19 -1.227 3.794 11.090 db 1 L1 0.282556 - 51 H20 0.574 2.219 12.803 dc 1 L1 0.134310 - 52 H21 -0.116 -0.023 13.628 dd 1 L1 0.159311 - 53 H22 -2.523 -0.487 13.379 de 1 L1 0.141962 -@BOND - 1 1 2 1 - 2 1 6 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 2 35 1 - 8 3 4 1 - 9 3 7 1 - 10 3 36 1 - 11 4 5 1 - 12 4 37 1 - 13 4 38 1 - 14 5 6 1 - 15 5 39 1 - 16 5 40 1 - 17 7 8 2 - 18 7 31 1 - 19 8 9 1 - 20 8 41 1 - 21 9 10 2 - 22 9 42 1 - 23 10 11 1 - 24 10 30 1 - 25 11 12 1 - 26 11 43 1 - 27 12 13 2 - 28 12 20 1 - 29 13 14 1 - 30 14 15 2 - 31 14 21 1 - 32 15 16 1 - 33 15 44 1 - 34 16 17 1 - 35 16 20 1 - 36 17 18 2 - 37 17 45 1 - 38 18 19 1 - 39 18 46 1 - 40 19 20 2 - 41 21 22 2 - 42 21 29 1 - 43 22 23 1 - 44 22 47 1 - 45 23 24 2 - 46 23 48 1 - 47 24 25 1 - 48 24 28 1 - 49 25 26 2 - 50 25 49 1 - 51 26 27 1 - 52 27 28 1 - 53 27 50 1 - 54 28 29 2 - 55 29 51 1 - 56 30 31 2 - 57 30 52 1 - 58 31 53 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265034/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265034/leaprc_header deleted file mode 100644 index 0f4a567..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/leaprc_header +++ /dev/null @@ -1,56 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "O" "sp3" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "N" "sp2" } - { "av" "C" "sp2" } - { "aw" "C" "sp2" } - { "ax" "N" "sp3" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "N" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "N" "sp2" } - { "bl" "N" "sp3" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265034/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265034/ligand.ac deleted file mode 100644 index 127103c..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/ligand.ac +++ /dev/null @@ -1,113 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H22 C24 N6 O1 -ATOM 1 C1 MOL 1 -5.748 -4.135 14.092 0.000000 c3 -ATOM 2 C2 MOL 1 -4.247 -3.796 14.104 0.000000 c3 -ATOM 3 C3 MOL 1 -4.005 -2.387 14.667 0.000000 c3 -ATOM 4 C4 MOL 1 -4.721 -2.235 16.020 0.000000 c3 -ATOM 5 C5 MOL 1 -6.199 -2.653 15.914 0.000000 c3 -ATOM 6 O1 MOL 1 -6.295 -3.979 15.399 0.000000 os -ATOM 7 C6 MOL 1 -2.516 -2.102 14.803 0.000000 ca -ATOM 8 C7 MOL 1 -1.744 -2.865 15.677 0.000000 ca -ATOM 9 C8 MOL 1 -0.395 -2.607 15.818 0.000000 ca -ATOM 10 C9 MOL 1 0.217 -1.579 15.093 0.000000 ca -ATOM 11 N1 MOL 1 1.596 -1.341 15.341 0.000000 nu -ATOM 12 C10 MOL 1 2.535 -0.443 14.763 0.000000 cc -ATOM 13 N2 MOL 1 2.183 0.368 13.720 0.000000 nd -ATOM 14 C11 MOL 1 3.114 1.237 13.216 0.000000 cd -ATOM 15 C12 MOL 1 4.419 1.284 13.702 0.000000 cc -ATOM 16 N3 MOL 1 4.747 0.488 14.759 0.000000 na -ATOM 17 C13 MOL 1 5.898 0.377 15.486 0.000000 cc -ATOM 18 C14 MOL 1 5.588 -0.524 16.529 0.000000 cd -ATOM 19 N4 MOL 1 4.375 -1.042 16.375 0.000000 nd -ATOM 20 C15 MOL 1 3.836 -0.393 15.327 0.000000 cc -ATOM 21 C16 MOL 1 2.638 2.162 12.120 0.000000 ca -ATOM 22 C17 MOL 1 3.546 2.640 11.162 0.000000 ca -ATOM 23 C18 MOL 1 3.144 3.462 10.111 0.000000 ca -ATOM 24 C19 MOL 1 1.798 3.816 10.018 0.000000 ca -ATOM 25 C20 MOL 1 0.991 4.593 9.120 0.000000 cc -ATOM 26 N5 MOL 1 -0.250 4.605 9.513 0.000000 nd -ATOM 27 N6 MOL 1 -0.338 3.895 10.626 0.000000 na -ATOM 28 C21 MOL 1 0.886 3.362 10.995 0.000000 ca -ATOM 29 C22 MOL 1 1.274 2.543 12.062 0.000000 ca -ATOM 30 C23 MOL 1 -0.553 -0.816 14.195 0.000000 ca -ATOM 31 C24 MOL 1 -1.922 -1.079 14.057 0.000000 ca -ATOM 32 H1 MOL 1 -6.280 -3.484 13.394 0.000000 h1 -ATOM 33 H2 MOL 1 -5.904 -5.158 13.755 0.000000 h1 -ATOM 34 H3 MOL 1 -3.841 -3.876 13.098 0.000000 hc -ATOM 35 H4 MOL 1 -3.726 -4.532 14.720 0.000000 hc -ATOM 36 H5 MOL 1 -4.409 -1.651 13.968 0.000000 hc -ATOM 37 H6 MOL 1 -4.650 -1.208 16.376 0.000000 hc -ATOM 38 H7 MOL 1 -4.235 -2.865 16.767 0.000000 hc -ATOM 39 H8 MOL 1 -6.741 -1.968 15.257 0.000000 h1 -ATOM 40 H9 MOL 1 -6.678 -2.607 16.889 0.000000 h1 -ATOM 41 H10 MOL 1 -2.199 -3.658 16.259 0.000000 ha -ATOM 42 H11 MOL 1 0.189 -3.203 16.508 0.000000 ha -ATOM 43 H12 MOL 1 1.965 -1.865 16.117 0.000000 hn -ATOM 44 H13 MOL 1 5.181 1.963 13.342 0.000000 h4 -ATOM 45 H14 MOL 1 6.786 0.949 15.276 0.000000 h4 -ATOM 46 H15 MOL 1 6.229 -0.794 17.352 0.000000 h4 -ATOM 47 H16 MOL 1 4.588 2.347 11.222 0.000000 ha -ATOM 48 H17 MOL 1 3.853 3.806 9.383 0.000000 ha -ATOM 49 H18 MOL 1 1.302 5.114 8.237 0.000000 h4 -ATOM 50 H19 MOL 1 -1.227 3.794 11.090 0.000000 hn -ATOM 51 H20 MOL 1 0.574 2.219 12.803 0.000000 ha -ATOM 52 H21 MOL 1 -0.116 -0.023 13.628 0.000000 ha -ATOM 53 H22 MOL 1 -2.523 -0.487 13.379 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 6 1 C1 O1 -BOND 3 1 32 1 C1 H1 -BOND 4 1 33 1 C1 H2 -BOND 5 2 3 1 C2 C3 -BOND 6 2 34 1 C2 H3 -BOND 7 2 35 1 C2 H4 -BOND 8 3 4 1 C3 C4 -BOND 9 3 7 1 C3 C6 -BOND 10 3 36 1 C3 H5 -BOND 11 4 5 1 C4 C5 -BOND 12 4 37 1 C4 H6 -BOND 13 4 38 1 C4 H7 -BOND 14 5 6 1 C5 O1 -BOND 15 5 39 1 C5 H8 -BOND 16 5 40 1 C5 H9 -BOND 17 7 8 7 C6 C7 -BOND 18 7 31 8 C6 C24 -BOND 19 8 9 8 C7 C8 -BOND 20 8 41 1 C7 H10 -BOND 21 9 10 7 C8 C9 -BOND 22 9 42 1 C8 H11 -BOND 23 10 11 1 C9 N1 -BOND 24 10 30 8 C9 C23 -BOND 25 11 12 1 N1 C10 -BOND 26 11 43 1 N1 H12 -BOND 27 12 13 8 C10 N2 -BOND 28 12 20 7 C10 C15 -BOND 29 13 14 7 N2 C11 -BOND 30 14 15 8 C11 C12 -BOND 31 14 21 1 C11 C16 -BOND 32 15 16 7 C12 N3 -BOND 33 15 44 1 C12 H13 -BOND 34 16 17 1 N3 C13 -BOND 35 16 20 7 N3 C15 -BOND 36 17 18 2 C13 C14 -BOND 37 17 45 1 C13 H14 -BOND 38 18 19 1 C14 N4 -BOND 39 18 46 1 C14 H15 -BOND 40 19 20 2 N4 C15 -BOND 41 21 22 7 C16 C17 -BOND 42 21 29 8 C16 C22 -BOND 43 22 23 8 C17 C18 -BOND 44 22 47 1 C17 H16 -BOND 45 23 24 7 C18 C19 -BOND 46 23 48 1 C18 H17 -BOND 47 24 25 1 C19 C20 -BOND 48 24 28 8 C19 C21 -BOND 49 25 26 2 C20 N5 -BOND 50 25 49 1 C20 H18 -BOND 51 26 27 1 N5 N6 -BOND 52 27 28 1 N6 C21 -BOND 53 27 50 1 N6 H19 -BOND 54 28 29 7 C21 C22 -BOND 55 29 51 1 C22 H20 -BOND 56 30 31 7 C23 C24 -BOND 57 30 52 1 C23 H21 -BOND 58 31 53 1 C24 H22 diff --git a/atm/syk/input/forcefield/CHEMBL3265034/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265034/ligand.stxff deleted file mode 100644 index 8d024fd..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/ligand.stxff +++ /dev/null @@ -1,171 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 ca harmonic 1.516 250.30 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 os c3 harmonic 112.480 66.300 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 ca harmonic 112.070 65.200 gaff nan nan -angleterm c3 ca ca harmonic 120.770 65.600 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca c3 hc harmonic 110.470 47.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan - -dihedralterm c3 c3 c3 c3 amber 0.1100 0.2900 0.1300 0.0000 gaff nan nan -dihedralterm c3 c3 c3 ca amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 hc amber 0.0000 0.0000 0.0800 0.0000 gaff nan nan -dihedralterm c3 c3 os c3 amber 0.0000 -1.0000 0.2400 0.0000 gaff nan nan -dihedralterm c3 c3 ca ca amber 0.0000 0.2450 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan -dihedralterm hc c3 c3 hc amber 0.0000 0.0000 0.1200 0.0000 gaff nan nan -dihedralterm hc c3 ca ca amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm c3 ca ca ca amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265034/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265034/vacuum.frcmod deleted file mode 100644 index 925c11d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/vacuum.frcmod +++ /dev/null @@ -1,456 +0,0 @@ -Force Field parameters of WZPXYZKKCFFWMJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 15.999 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ah 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 232.500 1.538 -ab-bt 375.900 1.097 -ab-bu 375.900 1.097 -ad-ae 232.500 1.538 -ad-ai 250.300 1.516 -ad-bv 375.900 1.097 -ae-af 232.500 1.538 -ae-bw 375.900 1.097 -ae-bx 375.900 1.097 -af-ah 284.800 1.432 -af-by 375.900 1.097 -af-bz 375.900 1.097 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-cb 395.700 1.086 -ak-an 378.600 1.398 -ak-ci 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-cj 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-ck 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-cm 403.900 1.082 -az-bb 369.100 1.369 -az-cn 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-ct 395.700 1.086 -bg-bh 378.600 1.398 -bg-cw 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-da 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-db 535.100 1.010 -bm-bn 378.600 1.398 -bn-dc 395.700 1.086 -bo-bp 378.600 1.398 -bo-dd 395.700 1.086 -bp-de 395.700 1.086 - -ANGLE -aa-ab-ad 64.900 111.510 -aa-ab-bt 46.800 109.800 -aa-ab-bu 46.800 109.800 -aa-ah-af 66.300 112.480 -ab-aa-ah 85.300 107.970 -ab-aa-bq 46.900 109.560 -ab-aa-bs 46.900 109.560 -ab-ad-ae 64.900 111.510 -ab-ad-ai 65.200 112.070 -ab-ad-bv 46.800 109.800 -ad-ab-bt 46.800 109.800 -ad-ab-bu 46.800 109.800 -ad-ae-af 64.900 111.510 -ad-ae-bw 46.800 109.800 -ad-ae-bx 46.800 109.800 -ad-ai-aj 65.600 120.770 -ad-ai-bp 65.600 120.770 -ae-ad-ai 65.200 112.070 -ae-ad-bv 46.800 109.800 -ae-af-ah 85.300 107.970 -ae-af-by 46.900 109.560 -ae-af-bz 46.900 109.560 -af-ae-bw 46.800 109.800 -af-ae-bx 46.800 109.800 -ah-aa-bq 62.400 109.780 -ah-aa-bs 62.400 109.780 -ah-af-by 62.400 109.780 -ah-af-bz 62.400 109.780 -ai-ad-bv 47.300 110.470 -ai-aj-ak 68.800 120.020 -ai-aj-cb 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-de 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-ci 48.700 119.880 -ak-aj-cb 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-ci 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-cj 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dd 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-cj 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-ck 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-ck 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-cm 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cn 47.800 128.480 -az-ay-cm 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cn 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-ct 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-dc 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-cw 48.700 119.880 -bg-bf-ct 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-cw 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-da 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-da 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-db 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-db 47.000 125.540 -bm-bn-dc 48.700 119.880 -bo-bp-de 48.700 119.880 -bp-bo-dd 48.700 119.880 -bq-aa-bs 38.800 108.460 -bt-ab-bu 39.000 107.580 -bw-ae-bx 39.000 107.580 -by-af-bz 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-by 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-bz 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bx 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-aj 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-bp 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-aj 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-bp 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bq 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bs 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ad-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-da 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-db 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-db 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-da 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-db 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-ad-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ab-ad-bv 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ab-ad-bv 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-bw 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-bx 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-aj-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-ay-az-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bf-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-bo-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-cb 1.100000 180.000 2.0 -aj-an-ak-ci 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-ck 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-cm 1.100000 180.000 2.0 -ay-bb-az-cn 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-ct 1.100000 180.000 2.0 -bf-bh-bg-cw 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-da 1.100000 180.000 2.0 -bk-bm-bl-db 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-dc 1.100000 180.000 2.0 -an-bp-bo-dd 1.100000 180.000 2.0 -ai-bo-bp-de 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.77130 0.07260 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.45931 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.42350 0.01610 -db 0.62100 0.01000 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265034/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265034/vacuum.mol2 deleted file mode 100644 index 5891d86..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/vacuum.mol2 +++ /dev/null @@ -1,120 +0,0 @@ -@MOLECULE -LIG -53 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -5.748 -4.135 14.092 aa 1 LIG 0.224707 - 2 C2 -4.247 -3.796 14.104 ab 1 LIG -0.087025 - 3 C3 -4.005 -2.387 14.667 ad 1 LIG 0.115166 - 4 C4 -4.721 -2.235 16.020 ae 1 LIG -0.087025 - 5 C5 -6.199 -2.653 15.914 af 1 LIG 0.224707 - 6 O1 -6.295 -3.979 15.399 ah 1 LIG -0.483718 - 7 C6 -2.516 -2.102 14.803 ai 1 LIG 0.054999 - 8 C7 -1.744 -2.865 15.677 aj 1 LIG -0.193806 - 9 C8 -0.395 -2.607 15.818 ak 1 LIG -0.212422 - 10 C9 0.217 -1.579 15.093 an 1 LIG 0.278950 - 11 N1 1.596 -1.341 15.341 ao 1 LIG -0.569145 - 12 C10 2.535 -0.443 14.763 ap 1 LIG 0.446517 - 13 N2 2.183 0.368 13.720 aq 1 LIG -0.551906 - 14 C11 3.114 1.237 13.216 av 1 LIG 0.212107 - 15 C12 4.419 1.284 13.702 aw 1 LIG -0.117684 - 16 N3 4.747 0.488 14.759 ax 1 LIG 0.062978 - 17 C13 5.898 0.377 15.486 ay 1 LIG -0.163819 - 18 C14 5.588 -0.524 16.529 az 1 LIG 0.031405 - 19 N4 4.375 -1.042 16.375 bb 1 LIG -0.515698 - 20 C15 3.836 -0.393 15.327 bc 1 LIG 0.172818 - 21 C16 2.638 2.162 12.120 bd 1 LIG 0.112081 - 22 C17 3.546 2.640 11.162 bf 1 LIG -0.192358 - 23 C18 3.144 3.462 10.111 bg 1 LIG -0.190668 - 24 C19 1.798 3.816 10.018 bh 1 LIG 0.062676 - 25 C20 0.991 4.593 9.120 bj 1 LIG -0.012364 - 26 N5 -0.250 4.605 9.513 bk 1 LIG -0.401677 - 27 N6 -0.338 3.895 10.626 bl 1 LIG -0.021756 - 28 C21 0.886 3.362 10.995 bm 1 LIG 0.070986 - 29 C22 1.274 2.543 12.062 bn 1 LIG -0.262853 - 30 C23 -0.553 -0.816 14.195 bo 1 LIG -0.212422 - 31 C24 -1.922 -1.079 14.057 bp 1 LIG -0.193806 - 32 H1 -6.280 -3.484 13.394 bq 1 LIG 0.013518 - 33 H2 -5.904 -5.158 13.755 bs 1 LIG 0.013518 - 34 H3 -3.841 -3.876 13.098 bt 1 LIG 0.020863 - 35 H4 -3.726 -4.532 14.720 bu 1 LIG 0.020863 - 36 H5 -4.409 -1.651 13.968 bv 1 LIG 0.005512 - 37 H6 -4.650 -1.208 16.376 bw 1 LIG 0.020863 - 38 H7 -4.235 -2.865 16.767 bx 1 LIG 0.020863 - 39 H8 -6.741 -1.968 15.257 by 1 LIG 0.013518 - 40 H9 -6.678 -2.607 16.889 bz 1 LIG 0.013518 - 41 H10 -2.199 -3.658 16.259 cb 1 LIG 0.141962 - 42 H11 0.189 -3.203 16.508 ci 1 LIG 0.159311 - 43 H12 1.965 -1.865 16.117 cj 1 LIG 0.362684 - 44 H13 5.181 1.963 13.342 ck 1 LIG 0.119847 - 45 H14 6.786 0.949 15.276 cm 1 LIG 0.148583 - 46 H15 6.229 -0.794 17.352 cn 1 LIG 0.148859 - 47 H16 4.588 2.347 11.222 ct 1 LIG 0.161103 - 48 H17 3.853 3.806 9.383 cw 1 LIG 0.145598 - 49 H18 1.302 5.114 8.237 da 1 LIG 0.150933 - 50 H19 -1.227 3.794 11.090 db 1 LIG 0.282556 - 51 H20 0.574 2.219 12.803 dc 1 LIG 0.134310 - 52 H21 -0.116 -0.023 13.628 dd 1 LIG 0.159311 - 53 H22 -2.523 -0.487 13.379 de 1 LIG 0.141962 -@BOND - 1 1 2 1 - 2 1 6 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 2 35 1 - 8 3 4 1 - 9 3 7 1 - 10 3 36 1 - 11 4 5 1 - 12 4 37 1 - 13 4 38 1 - 14 5 6 1 - 15 5 39 1 - 16 5 40 1 - 17 7 8 2 - 18 7 31 1 - 19 8 9 1 - 20 8 41 1 - 21 9 10 2 - 22 9 42 1 - 23 10 11 1 - 24 10 30 1 - 25 11 12 1 - 26 11 43 1 - 27 12 13 2 - 28 12 20 1 - 29 13 14 1 - 30 14 15 2 - 31 14 21 1 - 32 15 16 1 - 33 15 44 1 - 34 16 17 1 - 35 16 20 1 - 36 17 18 2 - 37 17 45 1 - 38 18 19 1 - 39 18 46 1 - 40 19 20 2 - 41 21 22 2 - 42 21 29 1 - 43 22 23 1 - 44 22 47 1 - 45 23 24 2 - 46 23 48 1 - 47 24 25 1 - 48 24 28 1 - 49 25 26 2 - 50 25 49 1 - 51 26 27 1 - 52 27 28 1 - 53 27 50 1 - 54 28 29 2 - 55 29 51 1 - 56 30 31 2 - 57 30 52 1 - 58 31 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265034/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265034/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265034/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265034/vacuum_gaff.frcmod deleted file mode 100644 index 925c11d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/vacuum_gaff.frcmod +++ /dev/null @@ -1,456 +0,0 @@ -Force Field parameters of WZPXYZKKCFFWMJ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 12.011 -ae 12.011 -af 12.011 -ah 15.999 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 14.007 -av 12.011 -aw 12.011 -ax 14.007 -ay 12.011 -az 12.011 -bb 14.007 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 14.007 -bl 14.007 -bm 12.011 -bn 12.011 -bo 12.011 -bp 12.011 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ah 284.800 1.432 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 232.500 1.538 -ab-bt 375.900 1.097 -ab-bu 375.900 1.097 -ad-ae 232.500 1.538 -ad-ai 250.300 1.516 -ad-bv 375.900 1.097 -ae-af 232.500 1.538 -ae-bw 375.900 1.097 -ae-bx 375.900 1.097 -af-ah 284.800 1.432 -af-by 375.900 1.097 -af-bz 375.900 1.097 -ai-aj 378.600 1.398 -ai-bp 378.600 1.398 -aj-ak 378.600 1.398 -aj-cb 395.700 1.086 -ak-an 378.600 1.398 -ak-ci 395.700 1.086 -an-ao 347.100 1.386 -an-bo 378.600 1.398 -ao-ap 363.500 1.373 -ao-cj 529.500 1.012 -ap-aq 450.700 1.317 -ap-bc 340.200 1.428 -aq-av 369.100 1.369 -av-aw 416.100 1.373 -av-bd 308.200 1.456 -aw-ax 354.500 1.380 -aw-ck 403.900 1.082 -ax-ay 354.500 1.380 -ax-bc 354.500 1.380 -ay-az 416.100 1.373 -ay-cm 403.900 1.082 -az-bb 369.100 1.369 -az-cn 403.900 1.082 -bb-bc 450.700 1.317 -bd-bf 378.600 1.398 -bd-bn 378.600 1.398 -bf-bg 378.600 1.398 -bf-ct 395.700 1.086 -bg-bh 378.600 1.398 -bg-cw 395.700 1.086 -bh-bj 308.200 1.456 -bh-bm 378.600 1.398 -bj-bk 450.700 1.317 -bj-da 403.900 1.082 -bk-bl 302.400 1.354 -bl-bm 349.500 1.384 -bl-db 535.100 1.010 -bm-bn 378.600 1.398 -bn-dc 395.700 1.086 -bo-bp 378.600 1.398 -bo-dd 395.700 1.086 -bp-de 395.700 1.086 - -ANGLE -aa-ab-ad 64.900 111.510 -aa-ab-bt 46.800 109.800 -aa-ab-bu 46.800 109.800 -aa-ah-af 66.300 112.480 -ab-aa-ah 85.300 107.970 -ab-aa-bq 46.900 109.560 -ab-aa-bs 46.900 109.560 -ab-ad-ae 64.900 111.510 -ab-ad-ai 65.200 112.070 -ab-ad-bv 46.800 109.800 -ad-ab-bt 46.800 109.800 -ad-ab-bu 46.800 109.800 -ad-ae-af 64.900 111.510 -ad-ae-bw 46.800 109.800 -ad-ae-bx 46.800 109.800 -ad-ai-aj 65.600 120.770 -ad-ai-bp 65.600 120.770 -ae-ad-ai 65.200 112.070 -ae-ad-bv 46.800 109.800 -ae-af-ah 85.300 107.970 -ae-af-by 46.900 109.560 -ae-af-bz 46.900 109.560 -af-ae-bw 46.800 109.800 -af-ae-bx 46.800 109.800 -ah-aa-bq 62.400 109.780 -ah-aa-bs 62.400 109.780 -ah-af-by 62.400 109.780 -ah-af-bz 62.400 109.780 -ai-ad-bv 47.300 110.470 -ai-aj-ak 68.800 120.020 -ai-aj-cb 48.700 119.880 -ai-bp-bo 68.800 120.020 -ai-bp-de 48.700 119.880 -aj-ai-bp 68.800 120.020 -aj-ak-an 68.800 120.020 -aj-ak-ci 48.700 119.880 -ak-aj-cb 48.700 119.880 -ak-an-ao 86.200 120.950 -ak-an-bo 68.800 120.020 -an-ak-ci 48.700 119.880 -an-ao-ap 64.900 129.800 -an-ao-cj 48.800 116.070 -an-bo-bp 68.800 120.020 -an-bo-dd 48.700 119.880 -ao-an-bo 86.200 120.950 -ao-ap-aq 111.700 120.650 -ao-ap-bc 86.000 119.720 -ap-ao-cj 49.300 115.630 -ap-aq-av 73.900 105.490 -ap-bc-ax 86.500 117.770 -ap-bc-bb 90.300 112.560 -aq-ap-bc 90.300 112.560 -aq-av-aw 91.100 111.650 -aq-av-bd 84.900 120.590 -av-aw-ax 92.700 106.990 -av-aw-ck 47.800 128.480 -av-bd-bf 67.100 120.790 -av-bd-bn 67.100 120.790 -aw-av-bd 69.800 113.510 -aw-ax-ay 70.500 109.900 -aw-ax-bc 70.500 109.900 -ax-aw-ck 61.500 120.530 -ax-ay-az 92.700 106.990 -ax-ay-cm 61.500 120.530 -ax-bc-bb 115.500 112.220 -ay-ax-bc 70.500 109.900 -ay-az-bb 91.100 111.650 -ay-az-cn 47.800 128.480 -az-ay-cm 47.800 128.480 -az-bb-bc 73.900 105.490 -bb-az-cn 61.700 121.140 -bd-bf-bg 68.800 120.020 -bd-bf-ct 48.700 119.880 -bd-bn-bm 68.800 120.020 -bd-bn-dc 48.700 119.880 -bf-bd-bn 68.800 120.020 -bf-bg-bh 68.800 120.020 -bf-bg-cw 48.700 119.880 -bg-bf-ct 48.700 119.880 -bg-bh-bj 67.100 120.790 -bg-bh-bm 68.800 120.020 -bh-bg-cw 48.700 119.880 -bh-bj-bk 85.300 123.240 -bh-bj-da 45.400 129.250 -bh-bm-bl 87.200 118.340 -bh-bm-bn 68.800 120.020 -bj-bh-bm 67.100 120.790 -bj-bk-bl 93.800 103.820 -bk-bj-da 64.300 118.470 -bk-bl-bm 85.900 117.850 -bk-bl-db 61.400 119.550 -bl-bm-bn 87.200 118.340 -bm-bl-db 47.000 125.540 -bm-bn-dc 48.700 119.880 -bo-bp-de 48.700 119.880 -bp-bo-dd 48.700 119.880 -bq-aa-bs 38.800 108.460 -bt-ab-bu 39.000 107.580 -bw-ae-bx 39.000 107.580 -by-af-bz 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-by 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ah-af-bz 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ah-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.110000 0.000 -1.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.290000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.130000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bx 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-aj 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ai-bp 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-aj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ai-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bt 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-aj 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ai-bp 1 0.245000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bv 1 0.080000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bq 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -af-ah-aa-bs 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-aa-ab-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ad-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ad-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-bp-bo-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ad-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-bo-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bc 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-bo-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-bo-dd 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-bo 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-bc-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bf 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-bd-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bf-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-bd-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bf 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-bd-bn 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-bd 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bc-bb-az 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bc-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-cm 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ap-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-aw-ck 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-ax-ay-cm 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cn 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-av-aw-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bn-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-da 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-bk 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bl-db 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bm-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bm-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-db 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-da 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bh-bj-da 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bd-bf-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bl-db 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-an-ao-cj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-ad-bv 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ai-aj-cb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ab-ad-bv 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ab-ad-bv 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-bw 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ad-ae-bx 1 0.120000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cb-aj-ak-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-ay-az-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bf-bg-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -dd-bo-bp-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ad-aj-ai-bp 1.100000 180.000 2.0 -ai-ak-aj-cb 1.100000 180.000 2.0 -aj-an-ak-ci 1.100000 180.000 2.0 -ak-ao-an-bo 1.100000 180.000 2.0 -ao-aq-ap-bc 1.100000 180.000 2.0 -aq-aw-av-bd 1.100000 180.000 2.0 -av-ax-aw-ck 1.100000 180.000 2.0 -aw-ay-ax-bc 1.100000 180.000 2.0 -ax-az-ay-cm 1.100000 180.000 2.0 -ay-bb-az-cn 1.100000 180.000 2.0 -ap-ax-bc-bb 1.100000 180.000 2.0 -av-bf-bd-bn 1.100000 180.000 2.0 -bd-bg-bf-ct 1.100000 180.000 2.0 -bf-bh-bg-cw 1.100000 180.000 2.0 -bg-bj-bh-bm 1.100000 180.000 2.0 -bh-bk-bj-da 1.100000 180.000 2.0 -bk-bm-bl-db 1.100000 180.000 2.0 -bh-bl-bm-bn 1.100000 180.000 2.0 -bd-bm-bn-dc 1.100000 180.000 2.0 -an-bp-bo-dd 1.100000 180.000 2.0 -ai-bo-bp-de 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.77130 0.07260 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.84027 0.15450 -ap 1.86059 0.09880 -aq 1.89931 0.09410 -av 1.86059 0.09880 -aw 1.86059 0.09880 -ax 1.79919 0.20420 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.89931 0.09410 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.89931 0.09410 -bl 1.79919 0.20420 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.45931 0.02080 -bu 1.45931 0.02080 -bv 1.45931 0.02080 -bw 1.45931 0.02080 -bx 1.45931 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.47351 0.01610 -ci 1.47351 0.01610 -cj 0.62100 0.01000 -ck 1.42350 0.01610 -cm 1.42350 0.01610 -cn 1.42350 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.42350 0.01610 -db 0.62100 0.01000 -dc 1.47351 0.01610 -dd 1.47351 0.01610 -de 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265034/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265034/vacuum_stxat.mol2 deleted file mode 100644 index c3de6a4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/vacuum_stxat.mol2 +++ /dev/null @@ -1,120 +0,0 @@ -@MOLECULE -LIG -53 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -5.748 -4.135 14.092 c3 1 LIG 0.224707 - 2 C2 -4.247 -3.796 14.104 c3 1 LIG -0.087025 - 3 C3 -4.005 -2.387 14.667 c3 1 LIG 0.115166 - 4 C4 -4.721 -2.235 16.020 c3 1 LIG -0.087025 - 5 C5 -6.199 -2.653 15.914 c3 1 LIG 0.224707 - 6 O1 -6.295 -3.979 15.399 os 1 LIG -0.483718 - 7 C6 -2.516 -2.102 14.803 ca 1 LIG 0.054999 - 8 C7 -1.744 -2.865 15.677 ca 1 LIG -0.193806 - 9 C8 -0.395 -2.607 15.818 ca 1 LIG -0.212422 - 10 C9 0.217 -1.579 15.093 ca 1 LIG 0.278950 - 11 N1 1.596 -1.341 15.341 nu 1 LIG -0.569145 - 12 C10 2.535 -0.443 14.763 cc 1 LIG 0.446517 - 13 N2 2.183 0.368 13.720 nd 1 LIG -0.551906 - 14 C11 3.114 1.237 13.216 cd 1 LIG 0.212107 - 15 C12 4.419 1.284 13.702 cc 1 LIG -0.117684 - 16 N3 4.747 0.488 14.759 na 1 LIG 0.062978 - 17 C13 5.898 0.377 15.486 cc 1 LIG -0.163819 - 18 C14 5.588 -0.524 16.529 cd 1 LIG 0.031405 - 19 N4 4.375 -1.042 16.375 nd 1 LIG -0.515698 - 20 C15 3.836 -0.393 15.327 cc 1 LIG 0.172818 - 21 C16 2.638 2.162 12.120 ca 1 LIG 0.112081 - 22 C17 3.546 2.640 11.162 ca 1 LIG -0.192358 - 23 C18 3.144 3.462 10.111 ca 1 LIG -0.190668 - 24 C19 1.798 3.816 10.018 ca 1 LIG 0.062676 - 25 C20 0.991 4.593 9.120 cc 1 LIG -0.012364 - 26 N5 -0.250 4.605 9.513 nd 1 LIG -0.401677 - 27 N6 -0.338 3.895 10.626 na 1 LIG -0.021756 - 28 C21 0.886 3.362 10.995 ca 1 LIG 0.070986 - 29 C22 1.274 2.543 12.062 ca 1 LIG -0.262853 - 30 C23 -0.553 -0.816 14.195 ca 1 LIG -0.212422 - 31 C24 -1.922 -1.079 14.057 ca 1 LIG -0.193806 - 32 H1 -6.280 -3.484 13.394 h1 1 LIG 0.013518 - 33 H2 -5.904 -5.158 13.755 h1 1 LIG 0.013518 - 34 H3 -3.841 -3.876 13.098 hc 1 LIG 0.020863 - 35 H4 -3.726 -4.532 14.720 hc 1 LIG 0.020863 - 36 H5 -4.409 -1.651 13.968 hc 1 LIG 0.005512 - 37 H6 -4.650 -1.208 16.376 hc 1 LIG 0.020863 - 38 H7 -4.235 -2.865 16.767 hc 1 LIG 0.020863 - 39 H8 -6.741 -1.968 15.257 h1 1 LIG 0.013518 - 40 H9 -6.678 -2.607 16.889 h1 1 LIG 0.013518 - 41 H10 -2.199 -3.658 16.259 ha 1 LIG 0.141962 - 42 H11 0.189 -3.203 16.508 ha 1 LIG 0.159311 - 43 H12 1.965 -1.865 16.117 hn 1 LIG 0.362684 - 44 H13 5.181 1.963 13.342 h4 1 LIG 0.119847 - 45 H14 6.786 0.949 15.276 h4 1 LIG 0.148583 - 46 H15 6.229 -0.794 17.352 h4 1 LIG 0.148859 - 47 H16 4.588 2.347 11.222 ha 1 LIG 0.161103 - 48 H17 3.853 3.806 9.383 ha 1 LIG 0.145598 - 49 H18 1.302 5.114 8.237 h4 1 LIG 0.150933 - 50 H19 -1.227 3.794 11.090 hn 1 LIG 0.282556 - 51 H20 0.574 2.219 12.803 ha 1 LIG 0.134310 - 52 H21 -0.116 -0.023 13.628 ha 1 LIG 0.159311 - 53 H22 -2.523 -0.487 13.379 ha 1 LIG 0.141962 -@BOND - 1 1 2 1 - 2 1 6 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 2 35 1 - 8 3 4 1 - 9 3 7 1 - 10 3 36 1 - 11 4 5 1 - 12 4 37 1 - 13 4 38 1 - 14 5 6 1 - 15 5 39 1 - 16 5 40 1 - 17 7 8 2 - 18 7 31 1 - 19 8 9 1 - 20 8 41 1 - 21 9 10 2 - 22 9 42 1 - 23 10 11 1 - 24 10 30 1 - 25 11 12 1 - 26 11 43 1 - 27 12 13 2 - 28 12 20 1 - 29 13 14 1 - 30 14 15 2 - 31 14 21 1 - 32 15 16 1 - 33 15 44 1 - 34 16 17 1 - 35 16 20 1 - 36 17 18 2 - 37 17 45 1 - 38 18 19 1 - 39 18 46 1 - 40 19 20 2 - 41 21 22 2 - 42 21 29 1 - 43 22 23 1 - 44 22 47 1 - 45 23 24 2 - 46 23 48 1 - 47 24 25 1 - 48 24 28 1 - 49 25 26 2 - 50 25 49 1 - 51 26 27 1 - 52 27 28 1 - 53 27 50 1 - 54 28 29 2 - 55 29 51 1 - 56 30 31 2 - 57 30 52 1 - 58 31 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265034/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265034/vacuum_sybyl.mol2 deleted file mode 100644 index f5ada46..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265034/vacuum_sybyl.mol2 +++ /dev/null @@ -1,120 +0,0 @@ -@MOLECULE -LIG -53 58 -SMALL -USER_CHARGES -@ATOM - 1 C1 -5.748 -4.135 14.092 C.aa 1 LIG 0.224707 - 2 C2 -4.247 -3.796 14.104 C.ab 1 LIG -0.087025 - 3 C3 -4.005 -2.387 14.667 C.ad 1 LIG 0.115166 - 4 C4 -4.721 -2.235 16.020 C.ae 1 LIG -0.087025 - 5 C5 -6.199 -2.653 15.914 C.af 1 LIG 0.224707 - 6 O1 -6.295 -3.979 15.399 O.ah 1 LIG -0.483718 - 7 C6 -2.516 -2.102 14.803 C.ai 1 LIG 0.054999 - 8 C7 -1.744 -2.865 15.677 C.aj 1 LIG -0.193806 - 9 C8 -0.395 -2.607 15.818 C.ak 1 LIG -0.212422 - 10 C9 0.217 -1.579 15.093 C.an 1 LIG 0.278950 - 11 N1 1.596 -1.341 15.341 N.ao 1 LIG -0.569145 - 12 C10 2.535 -0.443 14.763 C.ap 1 LIG 0.446517 - 13 N2 2.183 0.368 13.720 N.aq 1 LIG -0.551906 - 14 C11 3.114 1.237 13.216 C.av 1 LIG 0.212107 - 15 C12 4.419 1.284 13.702 C.aw 1 LIG -0.117684 - 16 N3 4.747 0.488 14.759 N.ax 1 LIG 0.062978 - 17 C13 5.898 0.377 15.486 C.ay 1 LIG -0.163819 - 18 C14 5.588 -0.524 16.529 C.az 1 LIG 0.031405 - 19 N4 4.375 -1.042 16.375 N.bb 1 LIG -0.515698 - 20 C15 3.836 -0.393 15.327 C.bc 1 LIG 0.172818 - 21 C16 2.638 2.162 12.120 C.bd 1 LIG 0.112081 - 22 C17 3.546 2.640 11.162 C.bf 1 LIG -0.192358 - 23 C18 3.144 3.462 10.111 C.bg 1 LIG -0.190668 - 24 C19 1.798 3.816 10.018 C.bh 1 LIG 0.062676 - 25 C20 0.991 4.593 9.120 C.bj 1 LIG -0.012364 - 26 N5 -0.250 4.605 9.513 N.bk 1 LIG -0.401677 - 27 N6 -0.338 3.895 10.626 N.bl 1 LIG -0.021756 - 28 C21 0.886 3.362 10.995 C.bm 1 LIG 0.070986 - 29 C22 1.274 2.543 12.062 C.bn 1 LIG -0.262853 - 30 C23 -0.553 -0.816 14.195 C.bo 1 LIG -0.212422 - 31 C24 -1.922 -1.079 14.057 C.bp 1 LIG -0.193806 - 32 H1 -6.280 -3.484 13.394 H.bq 1 LIG 0.013518 - 33 H2 -5.904 -5.158 13.755 H.bs 1 LIG 0.013518 - 34 H3 -3.841 -3.876 13.098 H.bt 1 LIG 0.020863 - 35 H4 -3.726 -4.532 14.720 H.bu 1 LIG 0.020863 - 36 H5 -4.409 -1.651 13.968 H.bv 1 LIG 0.005512 - 37 H6 -4.650 -1.208 16.376 H.bw 1 LIG 0.020863 - 38 H7 -4.235 -2.865 16.767 H.bx 1 LIG 0.020863 - 39 H8 -6.741 -1.968 15.257 H.by 1 LIG 0.013518 - 40 H9 -6.678 -2.607 16.889 H.bz 1 LIG 0.013518 - 41 H10 -2.199 -3.658 16.259 H.cb 1 LIG 0.141962 - 42 H11 0.189 -3.203 16.508 H.ci 1 LIG 0.159311 - 43 H12 1.965 -1.865 16.117 H.cj 1 LIG 0.362684 - 44 H13 5.181 1.963 13.342 H.ck 1 LIG 0.119847 - 45 H14 6.786 0.949 15.276 H.cm 1 LIG 0.148583 - 46 H15 6.229 -0.794 17.352 H.cn 1 LIG 0.148859 - 47 H16 4.588 2.347 11.222 H.ct 1 LIG 0.161103 - 48 H17 3.853 3.806 9.383 H.cw 1 LIG 0.145598 - 49 H18 1.302 5.114 8.237 H.da 1 LIG 0.150933 - 50 H19 -1.227 3.794 11.090 H.db 1 LIG 0.282556 - 51 H20 0.574 2.219 12.803 H.dc 1 LIG 0.134310 - 52 H21 -0.116 -0.023 13.628 H.dd 1 LIG 0.159311 - 53 H22 -2.523 -0.487 13.379 H.de 1 LIG 0.141962 -@BOND - 1 1 2 1 - 2 1 6 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 34 1 - 7 2 35 1 - 8 3 4 1 - 9 3 7 1 - 10 3 36 1 - 11 4 5 1 - 12 4 37 1 - 13 4 38 1 - 14 5 6 1 - 15 5 39 1 - 16 5 40 1 - 17 7 8 2 - 18 7 31 1 - 19 8 9 1 - 20 8 41 1 - 21 9 10 2 - 22 9 42 1 - 23 10 11 1 - 24 10 30 1 - 25 11 12 1 - 26 11 43 1 - 27 12 13 2 - 28 12 20 1 - 29 13 14 1 - 30 14 15 2 - 31 14 21 1 - 32 15 16 1 - 33 15 44 1 - 34 16 17 1 - 35 16 20 1 - 36 17 18 2 - 37 17 45 1 - 38 18 19 1 - 39 18 46 1 - 40 19 20 2 - 41 21 22 2 - 42 21 29 1 - 43 22 23 1 - 44 22 47 1 - 45 23 24 2 - 46 23 48 1 - 47 24 25 1 - 48 24 28 1 - 49 25 26 2 - 50 25 49 1 - 51 26 27 1 - 52 27 28 1 - 53 27 50 1 - 54 28 29 2 - 55 29 51 1 - 56 30 31 2 - 57 30 52 1 - 58 31 53 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265035/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265035/L1.frcmod deleted file mode 100644 index 7fcd71f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/L1.frcmod +++ /dev/null @@ -1,414 +0,0 @@ -Force Field parameters of ZSSHHWNMBCTZSS-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 15.999 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 261.800 1.464 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 261.800 1.464 -ab-ah 347.100 1.386 -ad-ae 232.500 1.538 -ad-bt 375.900 1.097 -ad-bu 375.900 1.097 -ae-af 293.400 1.423 -ae-bv 375.900 1.097 -ae-bw 375.900 1.097 -af-bx 563.500 0.973 -ah-ai 378.600 1.398 -ah-bo 378.600 1.398 -ai-aj 378.600 1.398 -ai-by 395.700 1.086 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 347.100 1.386 -ak-bn 378.600 1.398 -an-ao 363.500 1.373 -an-cb 529.500 1.012 -ao-ap 450.700 1.317 -ao-bb 340.200 1.428 -ap-aq 369.100 1.369 -aq-av 416.100 1.373 -aq-bc 308.200 1.456 -av-aw 354.500 1.380 -av-ci 403.900 1.082 -aw-ax 354.500 1.380 -aw-bb 354.500 1.380 -ax-ay 416.100 1.373 -ax-cj 403.900 1.082 -ay-az 369.100 1.369 -ay-ck 403.900 1.082 -az-bb 450.700 1.317 -bc-bd 378.600 1.398 -bc-bm 378.600 1.398 -bd-bf 378.600 1.398 -bd-cm 395.700 1.086 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 308.200 1.456 -bg-bl 378.600 1.398 -bh-bj 450.700 1.317 -bh-ct 403.900 1.082 -bj-bk 302.400 1.354 -bk-bl 349.500 1.384 -bk-cw 535.100 1.010 -bl-bm 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 378.600 1.398 -bn-db 395.700 1.086 -bo-dc 395.700 1.086 - -ANGLE -aa-ab-ad 65.100 114.510 -aa-ab-ah 65.200 119.980 -ab-aa-bp 61.200 109.790 -ab-aa-bq 61.200 109.790 -ab-aa-bs 61.200 109.790 -ab-ad-ae 83.500 110.460 -ab-ad-bt 61.200 109.790 -ab-ad-bu 61.200 109.790 -ab-ah-ai 86.200 120.950 -ab-ah-bo 86.200 120.950 -ad-ab-ah 65.200 119.980 -ad-ae-af 84.600 110.190 -ad-ae-bv 46.900 109.560 -ad-ae-bw 46.900 109.560 -ae-ad-bt 46.900 109.560 -ae-ad-bu 46.900 109.560 -ae-af-bx 49.000 107.260 -af-ae-bv 62.500 110.260 -af-ae-bw 62.500 110.260 -ah-ai-aj 68.800 120.020 -ah-ai-by 48.700 119.880 -ah-bo-bn 68.800 120.020 -ah-bo-dc 48.700 119.880 -ai-ah-bo 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -aj-ai-by 48.700 119.880 -aj-ak-an 86.200 120.950 -aj-ak-bn 68.800 120.020 -ak-aj-bz 48.700 119.880 -ak-an-ao 64.900 129.800 -ak-an-cb 48.800 116.070 -ak-bn-bo 68.800 120.020 -ak-bn-db 48.700 119.880 -an-ak-bn 86.200 120.950 -an-ao-ap 111.700 120.650 -an-ao-bb 86.000 119.720 -ao-an-cb 49.300 115.630 -ao-ap-aq 73.900 105.490 -ao-bb-aw 86.500 117.770 -ao-bb-az 90.300 112.560 -ap-ao-bb 90.300 112.560 -ap-aq-av 91.100 111.650 -ap-aq-bc 84.900 120.590 -aq-av-aw 92.700 106.990 -aq-av-ci 47.800 128.480 -aq-bc-bd 67.100 120.790 -aq-bc-bm 67.100 120.790 -av-aq-bc 69.800 113.510 -av-aw-ax 70.500 109.900 -av-aw-bb 70.500 109.900 -aw-av-ci 61.500 120.530 -aw-ax-ay 92.700 106.990 -aw-ax-cj 61.500 120.530 -aw-bb-az 115.500 112.220 -ax-aw-bb 70.500 109.900 -ax-ay-az 91.100 111.650 -ax-ay-ck 47.800 128.480 -ay-ax-cj 47.800 128.480 -ay-az-bb 73.900 105.490 -az-ay-ck 61.700 121.140 -bc-bd-bf 68.800 120.020 -bc-bd-cm 48.700 119.880 -bc-bm-bl 68.800 120.020 -bc-bm-da 48.700 119.880 -bd-bc-bm 68.800 120.020 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bf-bd-cm 48.700 119.880 -bf-bg-bh 67.100 120.790 -bf-bg-bl 68.800 120.020 -bg-bf-cn 48.700 119.880 -bg-bh-bj 85.300 123.240 -bg-bh-ct 45.400 129.250 -bg-bl-bk 87.200 118.340 -bg-bl-bm 68.800 120.020 -bh-bg-bl 67.100 120.790 -bh-bj-bk 93.800 103.820 -bj-bh-ct 64.300 118.470 -bj-bk-bl 85.900 117.850 -bj-bk-cw 61.400 119.550 -bk-bl-bm 87.200 118.340 -bl-bk-cw 47.000 125.540 -bl-bm-da 48.700 119.880 -bn-bo-dc 48.700 119.880 -bo-bn-db 48.700 119.880 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -bt-ad-bu 38.800 108.460 -bv-ae-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bo 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-ai 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bo 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bq 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bs 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bt 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bu 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bo-bn-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bo-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bn-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bb-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bb-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bb-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bb-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bc-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bc-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bb-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bb-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bb-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ao-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-aw-av-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-aw-ax-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aq-av-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bm-bl-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bm-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ct 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bk-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bk-cw 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bg-bh-ct 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bc-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ak-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ah-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-bx 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bx 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ax-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ai-ah-bo 1.100000 180.000 2.0 -ah-aj-ai-by 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-bn 1.100000 180.000 2.0 -an-ap-ao-bb 1.100000 180.000 2.0 -ap-av-aq-bc 1.100000 180.000 2.0 -aq-aw-av-ci 1.100000 180.000 2.0 -av-ax-aw-bb 1.100000 180.000 2.0 -aw-ay-ax-cj 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ao-aw-bb-az 1.100000 180.000 2.0 -aq-bd-bc-bm 1.100000 180.000 2.0 -bc-bf-bd-cm 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-bl 1.100000 180.000 2.0 -bg-bj-bh-ct 1.100000 180.000 2.0 -bj-bl-bk-cw 1.100000 180.000 2.0 -bg-bk-bl-bm 1.100000 180.000 2.0 -bc-bl-bm-da 1.100000 180.000 2.0 -ak-bo-bn-db 1.100000 180.000 2.0 -ah-bn-bo-dc 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.79032 0.21500 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.82001 0.09300 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.84027 0.15450 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.79919 0.20420 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.89931 0.09410 -bk 1.79919 0.20420 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 0.30189 0.00470 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.42350 0.01610 -cw 0.62100 0.01000 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265035/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265035/L1.mol2 deleted file mode 100644 index f3806a0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/L1.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -L1 -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.537 -3.361 15.641 aa 1 L1 -0.107351 - 2 N1 -3.956 -2.381 14.722 ab 1 L1 -0.355760 - 3 C2 -4.676 -2.052 13.497 ad 1 L1 0.039164 - 4 C3 -4.809 -3.197 12.473 ae 1 L1 0.234453 - 5 O1 -5.391 -2.795 11.254 af 1 L1 -0.718533 - 6 C4 -2.538 -2.117 14.811 ah 1 L1 0.257301 - 7 C5 -1.928 -1.093 14.046 ai 1 L1 -0.215729 - 8 C6 -0.551 -0.825 14.193 aj 1 L1 -0.211240 - 9 C7 0.218 -1.587 15.092 ak 1 L1 0.265880 - 10 N2 1.601 -1.360 15.330 an 1 L1 -0.571343 - 11 C8 2.533 -0.452 14.767 ao 1 L1 0.445024 - 12 N3 2.171 0.379 13.734 ap 1 L1 -0.556026 - 13 C9 3.106 1.237 13.218 aq 1 L1 0.211369 - 14 C10 4.415 1.280 13.697 av 1 L1 -0.119730 - 15 N4 4.744 0.482 14.757 aw 1 L1 0.061090 - 16 C11 5.899 0.381 15.484 ax 1 L1 -0.164689 - 17 C12 5.594 -0.534 16.524 ay 1 L1 0.030151 - 18 N5 4.381 -1.051 16.370 az 1 L1 -0.517967 - 19 C13 3.837 -0.404 15.320 bb 1 L1 0.172618 - 20 C14 2.631 2.159 12.122 bc 1 L1 0.112542 - 21 C15 3.542 2.643 11.162 bd 1 L1 -0.192504 - 22 C16 3.149 3.464 10.107 bf 1 L1 -0.191205 - 23 C17 1.805 3.818 10.015 bg 1 L1 0.062037 - 24 C18 0.994 4.598 9.117 bh 1 L1 -0.012548 - 25 N6 -0.246 4.606 9.516 bj 1 L1 -0.403439 - 26 N7 -0.333 3.891 10.630 bk 1 L1 -0.022430 - 27 C19 0.881 3.359 10.998 bl 1 L1 0.070725 - 28 C20 1.272 2.535 12.062 bm 1 L1 -0.263369 - 29 C21 -0.394 -2.606 15.817 bn 1 L1 -0.211240 - 30 C22 -1.749 -2.866 15.689 bo 1 L1 -0.215729 - 31 H1 -4.128 -4.358 15.484 bp 1 L1 0.085318 - 32 H2 -5.618 -3.413 15.496 bq 1 L1 0.085318 - 33 H3 -4.361 -3.064 16.677 bs 1 L1 0.085318 - 34 H4 -4.306 -1.189 12.979 bt 1 L1 0.049361 - 35 H5 -5.684 -1.732 13.763 bu 1 L1 0.049361 - 36 H6 -5.199 -4.120 12.907 bv 1 L1 0.019643 - 37 H7 -3.809 -3.566 12.275 bw 1 L1 0.019643 - 38 H8 -4.758 -2.245 10.774 bx 1 L1 0.464461 - 39 H9 -2.510 -0.489 13.374 by 1 L1 0.137895 - 40 H10 -0.109 -0.025 13.629 bz 1 L1 0.156836 - 41 H11 1.994 -1.943 16.059 cb 1 L1 0.359587 - 42 H12 5.175 1.960 13.339 ci 1 L1 0.117036 - 43 H13 6.782 0.962 15.277 cj 1 L1 0.146132 - 44 H14 6.234 -0.808 17.349 ck 1 L1 0.146092 - 45 H15 4.582 2.349 11.226 cm 1 L1 0.162077 - 46 H16 3.864 3.805 9.377 cn 1 L1 0.144383 - 47 H17 1.302 5.122 8.228 ct 1 L1 0.149667 - 48 H18 -1.223 3.786 11.098 cw 1 L1 0.281769 - 49 H19 0.565 2.199 12.808 da 1 L1 0.133850 - 50 H20 0.195 -3.198 16.505 db 1 L1 0.156836 - 51 H21 -2.186 -3.656 16.276 dc 1 L1 0.137895 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 6 1 - 7 3 4 1 - 8 3 34 1 - 9 3 35 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 38 1 - 14 6 7 2 - 15 6 30 1 - 16 7 8 1 - 17 7 39 1 - 18 8 9 2 - 19 8 40 1 - 20 9 10 1 - 21 9 29 1 - 22 10 11 1 - 23 10 41 1 - 24 11 12 2 - 25 11 19 1 - 26 12 13 1 - 27 13 14 2 - 28 13 20 1 - 29 14 15 1 - 30 14 42 1 - 31 15 16 1 - 32 15 19 1 - 33 16 17 2 - 34 16 43 1 - 35 17 18 1 - 36 17 44 1 - 37 18 19 2 - 38 20 21 2 - 39 20 28 1 - 40 21 22 1 - 41 21 45 1 - 42 22 23 2 - 43 22 46 1 - 44 23 24 1 - 45 23 27 1 - 46 24 25 2 - 47 24 47 1 - 48 25 26 1 - 49 26 27 1 - 50 26 48 1 - 51 27 28 2 - 52 28 49 1 - 53 29 30 2 - 54 29 50 1 - 55 30 51 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265035/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265035/L2.frcmod deleted file mode 100644 index 7fcd71f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/L2.frcmod +++ /dev/null @@ -1,414 +0,0 @@ -Force Field parameters of ZSSHHWNMBCTZSS-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 15.999 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 261.800 1.464 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 261.800 1.464 -ab-ah 347.100 1.386 -ad-ae 232.500 1.538 -ad-bt 375.900 1.097 -ad-bu 375.900 1.097 -ae-af 293.400 1.423 -ae-bv 375.900 1.097 -ae-bw 375.900 1.097 -af-bx 563.500 0.973 -ah-ai 378.600 1.398 -ah-bo 378.600 1.398 -ai-aj 378.600 1.398 -ai-by 395.700 1.086 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 347.100 1.386 -ak-bn 378.600 1.398 -an-ao 363.500 1.373 -an-cb 529.500 1.012 -ao-ap 450.700 1.317 -ao-bb 340.200 1.428 -ap-aq 369.100 1.369 -aq-av 416.100 1.373 -aq-bc 308.200 1.456 -av-aw 354.500 1.380 -av-ci 403.900 1.082 -aw-ax 354.500 1.380 -aw-bb 354.500 1.380 -ax-ay 416.100 1.373 -ax-cj 403.900 1.082 -ay-az 369.100 1.369 -ay-ck 403.900 1.082 -az-bb 450.700 1.317 -bc-bd 378.600 1.398 -bc-bm 378.600 1.398 -bd-bf 378.600 1.398 -bd-cm 395.700 1.086 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 308.200 1.456 -bg-bl 378.600 1.398 -bh-bj 450.700 1.317 -bh-ct 403.900 1.082 -bj-bk 302.400 1.354 -bk-bl 349.500 1.384 -bk-cw 535.100 1.010 -bl-bm 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 378.600 1.398 -bn-db 395.700 1.086 -bo-dc 395.700 1.086 - -ANGLE -aa-ab-ad 65.100 114.510 -aa-ab-ah 65.200 119.980 -ab-aa-bp 61.200 109.790 -ab-aa-bq 61.200 109.790 -ab-aa-bs 61.200 109.790 -ab-ad-ae 83.500 110.460 -ab-ad-bt 61.200 109.790 -ab-ad-bu 61.200 109.790 -ab-ah-ai 86.200 120.950 -ab-ah-bo 86.200 120.950 -ad-ab-ah 65.200 119.980 -ad-ae-af 84.600 110.190 -ad-ae-bv 46.900 109.560 -ad-ae-bw 46.900 109.560 -ae-ad-bt 46.900 109.560 -ae-ad-bu 46.900 109.560 -ae-af-bx 49.000 107.260 -af-ae-bv 62.500 110.260 -af-ae-bw 62.500 110.260 -ah-ai-aj 68.800 120.020 -ah-ai-by 48.700 119.880 -ah-bo-bn 68.800 120.020 -ah-bo-dc 48.700 119.880 -ai-ah-bo 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -aj-ai-by 48.700 119.880 -aj-ak-an 86.200 120.950 -aj-ak-bn 68.800 120.020 -ak-aj-bz 48.700 119.880 -ak-an-ao 64.900 129.800 -ak-an-cb 48.800 116.070 -ak-bn-bo 68.800 120.020 -ak-bn-db 48.700 119.880 -an-ak-bn 86.200 120.950 -an-ao-ap 111.700 120.650 -an-ao-bb 86.000 119.720 -ao-an-cb 49.300 115.630 -ao-ap-aq 73.900 105.490 -ao-bb-aw 86.500 117.770 -ao-bb-az 90.300 112.560 -ap-ao-bb 90.300 112.560 -ap-aq-av 91.100 111.650 -ap-aq-bc 84.900 120.590 -aq-av-aw 92.700 106.990 -aq-av-ci 47.800 128.480 -aq-bc-bd 67.100 120.790 -aq-bc-bm 67.100 120.790 -av-aq-bc 69.800 113.510 -av-aw-ax 70.500 109.900 -av-aw-bb 70.500 109.900 -aw-av-ci 61.500 120.530 -aw-ax-ay 92.700 106.990 -aw-ax-cj 61.500 120.530 -aw-bb-az 115.500 112.220 -ax-aw-bb 70.500 109.900 -ax-ay-az 91.100 111.650 -ax-ay-ck 47.800 128.480 -ay-ax-cj 47.800 128.480 -ay-az-bb 73.900 105.490 -az-ay-ck 61.700 121.140 -bc-bd-bf 68.800 120.020 -bc-bd-cm 48.700 119.880 -bc-bm-bl 68.800 120.020 -bc-bm-da 48.700 119.880 -bd-bc-bm 68.800 120.020 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bf-bd-cm 48.700 119.880 -bf-bg-bh 67.100 120.790 -bf-bg-bl 68.800 120.020 -bg-bf-cn 48.700 119.880 -bg-bh-bj 85.300 123.240 -bg-bh-ct 45.400 129.250 -bg-bl-bk 87.200 118.340 -bg-bl-bm 68.800 120.020 -bh-bg-bl 67.100 120.790 -bh-bj-bk 93.800 103.820 -bj-bh-ct 64.300 118.470 -bj-bk-bl 85.900 117.850 -bj-bk-cw 61.400 119.550 -bk-bl-bm 87.200 118.340 -bl-bk-cw 47.000 125.540 -bl-bm-da 48.700 119.880 -bn-bo-dc 48.700 119.880 -bo-bn-db 48.700 119.880 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -bt-ad-bu 38.800 108.460 -bv-ae-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bo 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-ai 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bo 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bq 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bs 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bt 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bu 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bo-bn-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bo-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bn-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bb-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bb-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bb-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bb-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bc-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bc-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bb-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bb-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bb-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ao-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-aw-av-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-aw-ax-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aq-av-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bm-bl-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bm-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ct 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bk-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bk-cw 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bg-bh-ct 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bc-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ak-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ah-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-bx 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bx 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ax-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ai-ah-bo 1.100000 180.000 2.0 -ah-aj-ai-by 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-bn 1.100000 180.000 2.0 -an-ap-ao-bb 1.100000 180.000 2.0 -ap-av-aq-bc 1.100000 180.000 2.0 -aq-aw-av-ci 1.100000 180.000 2.0 -av-ax-aw-bb 1.100000 180.000 2.0 -aw-ay-ax-cj 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ao-aw-bb-az 1.100000 180.000 2.0 -aq-bd-bc-bm 1.100000 180.000 2.0 -bc-bf-bd-cm 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-bl 1.100000 180.000 2.0 -bg-bj-bh-ct 1.100000 180.000 2.0 -bj-bl-bk-cw 1.100000 180.000 2.0 -bg-bk-bl-bm 1.100000 180.000 2.0 -bc-bl-bm-da 1.100000 180.000 2.0 -ak-bo-bn-db 1.100000 180.000 2.0 -ah-bn-bo-dc 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.79032 0.21500 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.82001 0.09300 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.84027 0.15450 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.79919 0.20420 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.89931 0.09410 -bk 1.79919 0.20420 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 0.30189 0.00470 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.42350 0.01610 -cw 0.62100 0.01000 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265035/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265035/L2.mol2 deleted file mode 100644 index 8978a01..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/L2.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -L2 -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.537 -3.361 15.641 aa 1 L2 -0.107351 - 2 N1 -3.956 -2.381 14.722 ab 1 L2 -0.355760 - 3 C2 -4.676 -2.052 13.497 ad 1 L2 0.039164 - 4 C3 -4.809 -3.197 12.473 ae 1 L2 0.234453 - 5 O1 -5.391 -2.795 11.254 af 1 L2 -0.718533 - 6 C4 -2.538 -2.117 14.811 ah 1 L2 0.257301 - 7 C5 -1.928 -1.093 14.046 ai 1 L2 -0.215729 - 8 C6 -0.551 -0.825 14.193 aj 1 L2 -0.211240 - 9 C7 0.218 -1.587 15.092 ak 1 L2 0.265880 - 10 N2 1.601 -1.360 15.330 an 1 L2 -0.571343 - 11 C8 2.533 -0.452 14.767 ao 1 L2 0.445024 - 12 N3 2.171 0.379 13.734 ap 1 L2 -0.556026 - 13 C9 3.106 1.237 13.218 aq 1 L2 0.211369 - 14 C10 4.415 1.280 13.697 av 1 L2 -0.119730 - 15 N4 4.744 0.482 14.757 aw 1 L2 0.061090 - 16 C11 5.899 0.381 15.484 ax 1 L2 -0.164689 - 17 C12 5.594 -0.534 16.524 ay 1 L2 0.030151 - 18 N5 4.381 -1.051 16.370 az 1 L2 -0.517967 - 19 C13 3.837 -0.404 15.320 bb 1 L2 0.172618 - 20 C14 2.631 2.159 12.122 bc 1 L2 0.112542 - 21 C15 3.542 2.643 11.162 bd 1 L2 -0.192504 - 22 C16 3.149 3.464 10.107 bf 1 L2 -0.191205 - 23 C17 1.805 3.818 10.015 bg 1 L2 0.062037 - 24 C18 0.994 4.598 9.117 bh 1 L2 -0.012548 - 25 N6 -0.246 4.606 9.516 bj 1 L2 -0.403439 - 26 N7 -0.333 3.891 10.630 bk 1 L2 -0.022430 - 27 C19 0.881 3.359 10.998 bl 1 L2 0.070725 - 28 C20 1.272 2.535 12.062 bm 1 L2 -0.263369 - 29 C21 -0.394 -2.606 15.817 bn 1 L2 -0.211240 - 30 C22 -1.749 -2.866 15.689 bo 1 L2 -0.215729 - 31 H1 -4.128 -4.358 15.484 bp 1 L2 0.085318 - 32 H2 -5.618 -3.413 15.496 bq 1 L2 0.085318 - 33 H3 -4.361 -3.064 16.677 bs 1 L2 0.085318 - 34 H4 -4.306 -1.189 12.979 bt 1 L2 0.049361 - 35 H5 -5.684 -1.732 13.763 bu 1 L2 0.049361 - 36 H6 -5.199 -4.120 12.907 bv 1 L2 0.019643 - 37 H7 -3.809 -3.566 12.275 bw 1 L2 0.019643 - 38 H8 -4.758 -2.245 10.774 bx 1 L2 0.464461 - 39 H9 -2.510 -0.489 13.374 by 1 L2 0.137895 - 40 H10 -0.109 -0.025 13.629 bz 1 L2 0.156836 - 41 H11 1.994 -1.943 16.059 cb 1 L2 0.359587 - 42 H12 5.175 1.960 13.339 ci 1 L2 0.117036 - 43 H13 6.782 0.962 15.277 cj 1 L2 0.146132 - 44 H14 6.234 -0.808 17.349 ck 1 L2 0.146092 - 45 H15 4.582 2.349 11.226 cm 1 L2 0.162077 - 46 H16 3.864 3.805 9.377 cn 1 L2 0.144383 - 47 H17 1.302 5.122 8.228 ct 1 L2 0.149667 - 48 H18 -1.223 3.786 11.098 cw 1 L2 0.281769 - 49 H19 0.565 2.199 12.808 da 1 L2 0.133850 - 50 H20 0.195 -3.198 16.505 db 1 L2 0.156836 - 51 H21 -2.186 -3.656 16.276 dc 1 L2 0.137895 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 6 1 - 7 3 4 1 - 8 3 34 1 - 9 3 35 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 38 1 - 14 6 7 2 - 15 6 30 1 - 16 7 8 1 - 17 7 39 1 - 18 8 9 2 - 19 8 40 1 - 20 9 10 1 - 21 9 29 1 - 22 10 11 1 - 23 10 41 1 - 24 11 12 2 - 25 11 19 1 - 26 12 13 1 - 27 13 14 2 - 28 13 20 1 - 29 14 15 1 - 30 14 42 1 - 31 15 16 1 - 32 15 19 1 - 33 16 17 2 - 34 16 43 1 - 35 17 18 1 - 36 17 44 1 - 37 18 19 2 - 38 20 21 2 - 39 20 28 1 - 40 21 22 1 - 41 21 45 1 - 42 22 23 2 - 43 22 46 1 - 44 23 24 1 - 45 23 27 1 - 46 24 25 2 - 47 24 47 1 - 48 25 26 1 - 49 26 27 1 - 50 26 48 1 - 51 27 28 2 - 52 28 49 1 - 53 29 30 2 - 54 29 50 1 - 55 30 51 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265035/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265035/leaprc_header deleted file mode 100644 index f86913d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/leaprc_header +++ /dev/null @@ -1,54 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "N" "sp3" } - { "ad" "C" "sp3" } - { "ae" "C" "sp3" } - { "af" "O" "sp3" } - { "ah" "C" "sp2" } - { "ai" "C" "sp2" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "N" "sp3" } - { "ao" "C" "sp2" } - { "ap" "N" "sp2" } - { "aq" "C" "sp2" } - { "av" "C" "sp2" } - { "aw" "N" "sp3" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "N" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "N" "sp2" } - { "bk" "N" "sp3" } - { "bl" "C" "sp2" } - { "bm" "C" "sp2" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "H" "sp3" } - { "bq" "H" "sp3" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265035/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265035/ligand.ac deleted file mode 100644 index 0b135c6..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/ligand.ac +++ /dev/null @@ -1,108 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H21 C22 N7 O1 -ATOM 1 C1 MOL 1 -4.537 -3.361 15.641 0.000000 c3 -ATOM 2 N1 MOL 1 -3.956 -2.381 14.722 0.000000 nh -ATOM 3 C2 MOL 1 -4.676 -2.052 13.497 0.000000 c3 -ATOM 4 C3 MOL 1 -4.809 -3.197 12.473 0.000000 c3 -ATOM 5 O1 MOL 1 -5.391 -2.795 11.254 0.000000 oh -ATOM 6 C4 MOL 1 -2.538 -2.117 14.811 0.000000 ca -ATOM 7 C5 MOL 1 -1.928 -1.093 14.046 0.000000 ca -ATOM 8 C6 MOL 1 -0.551 -0.825 14.193 0.000000 ca -ATOM 9 C7 MOL 1 0.218 -1.587 15.092 0.000000 ca -ATOM 10 N2 MOL 1 1.601 -1.360 15.330 0.000000 nu -ATOM 11 C8 MOL 1 2.533 -0.452 14.767 0.000000 cc -ATOM 12 N3 MOL 1 2.171 0.379 13.734 0.000000 nd -ATOM 13 C9 MOL 1 3.106 1.237 13.218 0.000000 cd -ATOM 14 C10 MOL 1 4.415 1.280 13.697 0.000000 cc -ATOM 15 N4 MOL 1 4.744 0.482 14.757 0.000000 na -ATOM 16 C11 MOL 1 5.899 0.381 15.484 0.000000 cc -ATOM 17 C12 MOL 1 5.594 -0.534 16.524 0.000000 cd -ATOM 18 N5 MOL 1 4.381 -1.051 16.370 0.000000 nd -ATOM 19 C13 MOL 1 3.837 -0.404 15.320 0.000000 cc -ATOM 20 C14 MOL 1 2.631 2.159 12.122 0.000000 ca -ATOM 21 C15 MOL 1 3.542 2.643 11.162 0.000000 ca -ATOM 22 C16 MOL 1 3.149 3.464 10.107 0.000000 ca -ATOM 23 C17 MOL 1 1.805 3.818 10.015 0.000000 ca -ATOM 24 C18 MOL 1 0.994 4.598 9.117 0.000000 cc -ATOM 25 N6 MOL 1 -0.246 4.606 9.516 0.000000 nd -ATOM 26 N7 MOL 1 -0.333 3.891 10.630 0.000000 na -ATOM 27 C19 MOL 1 0.881 3.359 10.998 0.000000 ca -ATOM 28 C20 MOL 1 1.272 2.535 12.062 0.000000 ca -ATOM 29 C21 MOL 1 -0.394 -2.606 15.817 0.000000 ca -ATOM 30 C22 MOL 1 -1.749 -2.866 15.689 0.000000 ca -ATOM 31 H1 MOL 1 -4.128 -4.358 15.484 0.000000 h1 -ATOM 32 H2 MOL 1 -5.618 -3.413 15.496 0.000000 h1 -ATOM 33 H3 MOL 1 -4.361 -3.064 16.677 0.000000 h1 -ATOM 34 H4 MOL 1 -4.306 -1.189 12.979 0.000000 h1 -ATOM 35 H5 MOL 1 -5.684 -1.732 13.763 0.000000 h1 -ATOM 36 H6 MOL 1 -5.199 -4.120 12.907 0.000000 h1 -ATOM 37 H7 MOL 1 -3.809 -3.566 12.275 0.000000 h1 -ATOM 38 H8 MOL 1 -4.758 -2.245 10.774 0.000000 ho -ATOM 39 H9 MOL 1 -2.510 -0.489 13.374 0.000000 ha -ATOM 40 H10 MOL 1 -0.109 -0.025 13.629 0.000000 ha -ATOM 41 H11 MOL 1 1.994 -1.943 16.059 0.000000 hn -ATOM 42 H12 MOL 1 5.175 1.960 13.339 0.000000 h4 -ATOM 43 H13 MOL 1 6.782 0.962 15.277 0.000000 h4 -ATOM 44 H14 MOL 1 6.234 -0.808 17.349 0.000000 h4 -ATOM 45 H15 MOL 1 4.582 2.349 11.226 0.000000 ha -ATOM 46 H16 MOL 1 3.864 3.805 9.377 0.000000 ha -ATOM 47 H17 MOL 1 1.302 5.122 8.228 0.000000 h4 -ATOM 48 H18 MOL 1 -1.223 3.786 11.098 0.000000 hn -ATOM 49 H19 MOL 1 0.565 2.199 12.808 0.000000 ha -ATOM 50 H20 MOL 1 0.195 -3.198 16.505 0.000000 ha -ATOM 51 H21 MOL 1 -2.186 -3.656 16.276 0.000000 ha -BOND 1 1 2 1 C1 N1 -BOND 2 1 31 1 C1 H1 -BOND 3 1 32 1 C1 H2 -BOND 4 1 33 1 C1 H3 -BOND 5 2 3 1 N1 C2 -BOND 6 2 6 1 N1 C4 -BOND 7 3 4 1 C2 C3 -BOND 8 3 34 1 C2 H4 -BOND 9 3 35 1 C2 H5 -BOND 10 4 5 1 C3 O1 -BOND 11 4 36 1 C3 H6 -BOND 12 4 37 1 C3 H7 -BOND 13 5 38 1 O1 H8 -BOND 14 6 7 7 C4 C5 -BOND 15 6 30 8 C4 C22 -BOND 16 7 8 8 C5 C6 -BOND 17 7 39 1 C5 H9 -BOND 18 8 9 7 C6 C7 -BOND 19 8 40 1 C6 H10 -BOND 20 9 10 1 C7 N2 -BOND 21 9 29 8 C7 C21 -BOND 22 10 11 1 N2 C8 -BOND 23 10 41 1 N2 H11 -BOND 24 11 12 8 C8 N3 -BOND 25 11 19 7 C8 C13 -BOND 26 12 13 7 N3 C9 -BOND 27 13 14 8 C9 C10 -BOND 28 13 20 1 C9 C14 -BOND 29 14 15 7 C10 N4 -BOND 30 14 42 1 C10 H12 -BOND 31 15 16 1 N4 C11 -BOND 32 15 19 7 N4 C13 -BOND 33 16 17 2 C11 C12 -BOND 34 16 43 1 C11 H13 -BOND 35 17 18 1 C12 N5 -BOND 36 17 44 1 C12 H14 -BOND 37 18 19 2 N5 C13 -BOND 38 20 21 7 C14 C15 -BOND 39 20 28 8 C14 C20 -BOND 40 21 22 8 C15 C16 -BOND 41 21 45 1 C15 H15 -BOND 42 22 23 7 C16 C17 -BOND 43 22 46 1 C16 H16 -BOND 44 23 24 1 C17 C18 -BOND 45 23 27 8 C17 C19 -BOND 46 24 25 2 C18 N6 -BOND 47 24 47 1 C18 H17 -BOND 48 25 26 1 N6 N7 -BOND 49 26 27 1 N7 C19 -BOND 50 26 48 1 N7 H18 -BOND 51 27 28 7 C19 C20 -BOND 52 28 49 1 C20 H19 -BOND 53 29 30 7 C21 C22 -BOND 54 29 50 1 C21 H20 -BOND 55 30 51 1 C22 H21 diff --git a/atm/syk/input/forcefield/CHEMBL3265035/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265035/ligand.stxff deleted file mode 100644 index f49193d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/ligand.stxff +++ /dev/null @@ -1,171 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype nh LJ12_6 14.010 3.1900 0.2150 gaff nan nan -atomtype oh LJ12_6 16.000 3.2429 0.0930 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ho LJ12_6 1.008 0.5379 0.0047 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 nh harmonic 1.464 261.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca nh harmonic 1.386 347.10 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 oh harmonic 1.423 293.40 gaff nan nan -bondterm ho oh harmonic 0.973 563.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 nh c3 harmonic 114.510 65.100 gaff nan nan -angleterm c3 nh ca harmonic 119.980 65.200 gaff nan nan -angleterm h1 c3 nh harmonic 109.790 61.200 gaff nan nan -angleterm c3 c3 nh harmonic 110.460 83.500 gaff nan nan -angleterm ca ca nh harmonic 120.950 86.200 gaff nan nan -angleterm c3 c3 oh harmonic 110.190 84.600 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 oh ho harmonic 107.260 49.000 gaff nan nan -angleterm h1 c3 oh harmonic 110.260 62.500 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nh c3 amber 0.0000 0.7330 0.0000 0.0000 gaff nan nan -dihedralterm nh c3 c3 oh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 nh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ca ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 oh ho amber 0.0000 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nh ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 oh amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 oh ho amber 0.0000 0.0000 0.1130 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm c3 c3 nh ca amber 1.1 gaff nan nan -improperterm ca ca ca nh amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265035/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265035/vacuum.frcmod deleted file mode 100644 index 7fcd71f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/vacuum.frcmod +++ /dev/null @@ -1,414 +0,0 @@ -Force Field parameters of ZSSHHWNMBCTZSS-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 15.999 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 261.800 1.464 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 261.800 1.464 -ab-ah 347.100 1.386 -ad-ae 232.500 1.538 -ad-bt 375.900 1.097 -ad-bu 375.900 1.097 -ae-af 293.400 1.423 -ae-bv 375.900 1.097 -ae-bw 375.900 1.097 -af-bx 563.500 0.973 -ah-ai 378.600 1.398 -ah-bo 378.600 1.398 -ai-aj 378.600 1.398 -ai-by 395.700 1.086 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 347.100 1.386 -ak-bn 378.600 1.398 -an-ao 363.500 1.373 -an-cb 529.500 1.012 -ao-ap 450.700 1.317 -ao-bb 340.200 1.428 -ap-aq 369.100 1.369 -aq-av 416.100 1.373 -aq-bc 308.200 1.456 -av-aw 354.500 1.380 -av-ci 403.900 1.082 -aw-ax 354.500 1.380 -aw-bb 354.500 1.380 -ax-ay 416.100 1.373 -ax-cj 403.900 1.082 -ay-az 369.100 1.369 -ay-ck 403.900 1.082 -az-bb 450.700 1.317 -bc-bd 378.600 1.398 -bc-bm 378.600 1.398 -bd-bf 378.600 1.398 -bd-cm 395.700 1.086 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 308.200 1.456 -bg-bl 378.600 1.398 -bh-bj 450.700 1.317 -bh-ct 403.900 1.082 -bj-bk 302.400 1.354 -bk-bl 349.500 1.384 -bk-cw 535.100 1.010 -bl-bm 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 378.600 1.398 -bn-db 395.700 1.086 -bo-dc 395.700 1.086 - -ANGLE -aa-ab-ad 65.100 114.510 -aa-ab-ah 65.200 119.980 -ab-aa-bp 61.200 109.790 -ab-aa-bq 61.200 109.790 -ab-aa-bs 61.200 109.790 -ab-ad-ae 83.500 110.460 -ab-ad-bt 61.200 109.790 -ab-ad-bu 61.200 109.790 -ab-ah-ai 86.200 120.950 -ab-ah-bo 86.200 120.950 -ad-ab-ah 65.200 119.980 -ad-ae-af 84.600 110.190 -ad-ae-bv 46.900 109.560 -ad-ae-bw 46.900 109.560 -ae-ad-bt 46.900 109.560 -ae-ad-bu 46.900 109.560 -ae-af-bx 49.000 107.260 -af-ae-bv 62.500 110.260 -af-ae-bw 62.500 110.260 -ah-ai-aj 68.800 120.020 -ah-ai-by 48.700 119.880 -ah-bo-bn 68.800 120.020 -ah-bo-dc 48.700 119.880 -ai-ah-bo 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -aj-ai-by 48.700 119.880 -aj-ak-an 86.200 120.950 -aj-ak-bn 68.800 120.020 -ak-aj-bz 48.700 119.880 -ak-an-ao 64.900 129.800 -ak-an-cb 48.800 116.070 -ak-bn-bo 68.800 120.020 -ak-bn-db 48.700 119.880 -an-ak-bn 86.200 120.950 -an-ao-ap 111.700 120.650 -an-ao-bb 86.000 119.720 -ao-an-cb 49.300 115.630 -ao-ap-aq 73.900 105.490 -ao-bb-aw 86.500 117.770 -ao-bb-az 90.300 112.560 -ap-ao-bb 90.300 112.560 -ap-aq-av 91.100 111.650 -ap-aq-bc 84.900 120.590 -aq-av-aw 92.700 106.990 -aq-av-ci 47.800 128.480 -aq-bc-bd 67.100 120.790 -aq-bc-bm 67.100 120.790 -av-aq-bc 69.800 113.510 -av-aw-ax 70.500 109.900 -av-aw-bb 70.500 109.900 -aw-av-ci 61.500 120.530 -aw-ax-ay 92.700 106.990 -aw-ax-cj 61.500 120.530 -aw-bb-az 115.500 112.220 -ax-aw-bb 70.500 109.900 -ax-ay-az 91.100 111.650 -ax-ay-ck 47.800 128.480 -ay-ax-cj 47.800 128.480 -ay-az-bb 73.900 105.490 -az-ay-ck 61.700 121.140 -bc-bd-bf 68.800 120.020 -bc-bd-cm 48.700 119.880 -bc-bm-bl 68.800 120.020 -bc-bm-da 48.700 119.880 -bd-bc-bm 68.800 120.020 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bf-bd-cm 48.700 119.880 -bf-bg-bh 67.100 120.790 -bf-bg-bl 68.800 120.020 -bg-bf-cn 48.700 119.880 -bg-bh-bj 85.300 123.240 -bg-bh-ct 45.400 129.250 -bg-bl-bk 87.200 118.340 -bg-bl-bm 68.800 120.020 -bh-bg-bl 67.100 120.790 -bh-bj-bk 93.800 103.820 -bj-bh-ct 64.300 118.470 -bj-bk-bl 85.900 117.850 -bj-bk-cw 61.400 119.550 -bk-bl-bm 87.200 118.340 -bl-bk-cw 47.000 125.540 -bl-bm-da 48.700 119.880 -bn-bo-dc 48.700 119.880 -bo-bn-db 48.700 119.880 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -bt-ad-bu 38.800 108.460 -bv-ae-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bo 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-ai 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bo 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bq 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bs 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bt 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bu 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bo-bn-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bo-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bn-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bb-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bb-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bb-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bb-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bc-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bc-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bb-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bb-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bb-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ao-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-aw-av-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-aw-ax-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aq-av-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bm-bl-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bm-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ct 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bk-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bk-cw 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bg-bh-ct 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bc-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ak-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ah-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-bx 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bx 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ax-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ai-ah-bo 1.100000 180.000 2.0 -ah-aj-ai-by 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-bn 1.100000 180.000 2.0 -an-ap-ao-bb 1.100000 180.000 2.0 -ap-av-aq-bc 1.100000 180.000 2.0 -aq-aw-av-ci 1.100000 180.000 2.0 -av-ax-aw-bb 1.100000 180.000 2.0 -aw-ay-ax-cj 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ao-aw-bb-az 1.100000 180.000 2.0 -aq-bd-bc-bm 1.100000 180.000 2.0 -bc-bf-bd-cm 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-bl 1.100000 180.000 2.0 -bg-bj-bh-ct 1.100000 180.000 2.0 -bj-bl-bk-cw 1.100000 180.000 2.0 -bg-bk-bl-bm 1.100000 180.000 2.0 -bc-bl-bm-da 1.100000 180.000 2.0 -ak-bo-bn-db 1.100000 180.000 2.0 -ah-bn-bo-dc 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.79032 0.21500 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.82001 0.09300 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.84027 0.15450 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.79919 0.20420 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.89931 0.09410 -bk 1.79919 0.20420 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 0.30189 0.00470 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.42350 0.01610 -cw 0.62100 0.01000 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265035/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265035/vacuum.mol2 deleted file mode 100644 index 39e4607..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/vacuum.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -LIG -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.537 -3.361 15.641 aa 1 LIG -0.107351 - 2 N1 -3.956 -2.381 14.722 ab 1 LIG -0.355760 - 3 C2 -4.676 -2.052 13.497 ad 1 LIG 0.039164 - 4 C3 -4.809 -3.197 12.473 ae 1 LIG 0.234453 - 5 O1 -5.391 -2.795 11.254 af 1 LIG -0.718533 - 6 C4 -2.538 -2.117 14.811 ah 1 LIG 0.257301 - 7 C5 -1.928 -1.093 14.046 ai 1 LIG -0.215729 - 8 C6 -0.551 -0.825 14.193 aj 1 LIG -0.211240 - 9 C7 0.218 -1.587 15.092 ak 1 LIG 0.265880 - 10 N2 1.601 -1.360 15.330 an 1 LIG -0.571343 - 11 C8 2.533 -0.452 14.767 ao 1 LIG 0.445024 - 12 N3 2.171 0.379 13.734 ap 1 LIG -0.556026 - 13 C9 3.106 1.237 13.218 aq 1 LIG 0.211369 - 14 C10 4.415 1.280 13.697 av 1 LIG -0.119730 - 15 N4 4.744 0.482 14.757 aw 1 LIG 0.061090 - 16 C11 5.899 0.381 15.484 ax 1 LIG -0.164689 - 17 C12 5.594 -0.534 16.524 ay 1 LIG 0.030151 - 18 N5 4.381 -1.051 16.370 az 1 LIG -0.517967 - 19 C13 3.837 -0.404 15.320 bb 1 LIG 0.172618 - 20 C14 2.631 2.159 12.122 bc 1 LIG 0.112542 - 21 C15 3.542 2.643 11.162 bd 1 LIG -0.192504 - 22 C16 3.149 3.464 10.107 bf 1 LIG -0.191205 - 23 C17 1.805 3.818 10.015 bg 1 LIG 0.062037 - 24 C18 0.994 4.598 9.117 bh 1 LIG -0.012548 - 25 N6 -0.246 4.606 9.516 bj 1 LIG -0.403439 - 26 N7 -0.333 3.891 10.630 bk 1 LIG -0.022430 - 27 C19 0.881 3.359 10.998 bl 1 LIG 0.070725 - 28 C20 1.272 2.535 12.062 bm 1 LIG -0.263369 - 29 C21 -0.394 -2.606 15.817 bn 1 LIG -0.211240 - 30 C22 -1.749 -2.866 15.689 bo 1 LIG -0.215729 - 31 H1 -4.128 -4.358 15.484 bp 1 LIG 0.085318 - 32 H2 -5.618 -3.413 15.496 bq 1 LIG 0.085318 - 33 H3 -4.361 -3.064 16.677 bs 1 LIG 0.085318 - 34 H4 -4.306 -1.189 12.979 bt 1 LIG 0.049361 - 35 H5 -5.684 -1.732 13.763 bu 1 LIG 0.049361 - 36 H6 -5.199 -4.120 12.907 bv 1 LIG 0.019643 - 37 H7 -3.809 -3.566 12.275 bw 1 LIG 0.019643 - 38 H8 -4.758 -2.245 10.774 bx 1 LIG 0.464461 - 39 H9 -2.510 -0.489 13.374 by 1 LIG 0.137895 - 40 H10 -0.109 -0.025 13.629 bz 1 LIG 0.156836 - 41 H11 1.994 -1.943 16.059 cb 1 LIG 0.359587 - 42 H12 5.175 1.960 13.339 ci 1 LIG 0.117036 - 43 H13 6.782 0.962 15.277 cj 1 LIG 0.146132 - 44 H14 6.234 -0.808 17.349 ck 1 LIG 0.146092 - 45 H15 4.582 2.349 11.226 cm 1 LIG 0.162077 - 46 H16 3.864 3.805 9.377 cn 1 LIG 0.144383 - 47 H17 1.302 5.122 8.228 ct 1 LIG 0.149667 - 48 H18 -1.223 3.786 11.098 cw 1 LIG 0.281769 - 49 H19 0.565 2.199 12.808 da 1 LIG 0.133850 - 50 H20 0.195 -3.198 16.505 db 1 LIG 0.156836 - 51 H21 -2.186 -3.656 16.276 dc 1 LIG 0.137895 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 6 1 - 7 3 4 1 - 8 3 34 1 - 9 3 35 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 38 1 - 14 6 7 2 - 15 6 30 1 - 16 7 8 1 - 17 7 39 1 - 18 8 9 2 - 19 8 40 1 - 20 9 10 1 - 21 9 29 1 - 22 10 11 1 - 23 10 41 1 - 24 11 12 2 - 25 11 19 1 - 26 12 13 1 - 27 13 14 2 - 28 13 20 1 - 29 14 15 1 - 30 14 42 1 - 31 15 16 1 - 32 15 19 1 - 33 16 17 2 - 34 16 43 1 - 35 17 18 1 - 36 17 44 1 - 37 18 19 2 - 38 20 21 2 - 39 20 28 1 - 40 21 22 1 - 41 21 45 1 - 42 22 23 2 - 43 22 46 1 - 44 23 24 1 - 45 23 27 1 - 46 24 25 2 - 47 24 47 1 - 48 25 26 1 - 49 26 27 1 - 50 26 48 1 - 51 27 28 2 - 52 28 49 1 - 53 29 30 2 - 54 29 50 1 - 55 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265035/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265035/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265035/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265035/vacuum_gaff.frcmod deleted file mode 100644 index 7fcd71f..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/vacuum_gaff.frcmod +++ /dev/null @@ -1,414 +0,0 @@ -Force Field parameters of ZSSHHWNMBCTZSS-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 14.007 -ad 12.011 -ae 12.011 -af 15.999 -ah 12.011 -ai 12.011 -aj 12.011 -ak 12.011 -an 14.007 -ao 12.011 -ap 14.007 -aq 12.011 -av 12.011 -aw 14.007 -ax 12.011 -ay 12.011 -az 14.007 -bb 12.011 -bc 12.011 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 14.007 -bk 14.007 -bl 12.011 -bm 12.011 -bn 12.011 -bo 12.011 -bp 1.008 -bq 1.008 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 - -BOND -aa-ab 261.800 1.464 -aa-bp 375.900 1.097 -aa-bq 375.900 1.097 -aa-bs 375.900 1.097 -ab-ad 261.800 1.464 -ab-ah 347.100 1.386 -ad-ae 232.500 1.538 -ad-bt 375.900 1.097 -ad-bu 375.900 1.097 -ae-af 293.400 1.423 -ae-bv 375.900 1.097 -ae-bw 375.900 1.097 -af-bx 563.500 0.973 -ah-ai 378.600 1.398 -ah-bo 378.600 1.398 -ai-aj 378.600 1.398 -ai-by 395.700 1.086 -aj-ak 378.600 1.398 -aj-bz 395.700 1.086 -ak-an 347.100 1.386 -ak-bn 378.600 1.398 -an-ao 363.500 1.373 -an-cb 529.500 1.012 -ao-ap 450.700 1.317 -ao-bb 340.200 1.428 -ap-aq 369.100 1.369 -aq-av 416.100 1.373 -aq-bc 308.200 1.456 -av-aw 354.500 1.380 -av-ci 403.900 1.082 -aw-ax 354.500 1.380 -aw-bb 354.500 1.380 -ax-ay 416.100 1.373 -ax-cj 403.900 1.082 -ay-az 369.100 1.369 -ay-ck 403.900 1.082 -az-bb 450.700 1.317 -bc-bd 378.600 1.398 -bc-bm 378.600 1.398 -bd-bf 378.600 1.398 -bd-cm 395.700 1.086 -bf-bg 378.600 1.398 -bf-cn 395.700 1.086 -bg-bh 308.200 1.456 -bg-bl 378.600 1.398 -bh-bj 450.700 1.317 -bh-ct 403.900 1.082 -bj-bk 302.400 1.354 -bk-bl 349.500 1.384 -bk-cw 535.100 1.010 -bl-bm 378.600 1.398 -bm-da 395.700 1.086 -bn-bo 378.600 1.398 -bn-db 395.700 1.086 -bo-dc 395.700 1.086 - -ANGLE -aa-ab-ad 65.100 114.510 -aa-ab-ah 65.200 119.980 -ab-aa-bp 61.200 109.790 -ab-aa-bq 61.200 109.790 -ab-aa-bs 61.200 109.790 -ab-ad-ae 83.500 110.460 -ab-ad-bt 61.200 109.790 -ab-ad-bu 61.200 109.790 -ab-ah-ai 86.200 120.950 -ab-ah-bo 86.200 120.950 -ad-ab-ah 65.200 119.980 -ad-ae-af 84.600 110.190 -ad-ae-bv 46.900 109.560 -ad-ae-bw 46.900 109.560 -ae-ad-bt 46.900 109.560 -ae-ad-bu 46.900 109.560 -ae-af-bx 49.000 107.260 -af-ae-bv 62.500 110.260 -af-ae-bw 62.500 110.260 -ah-ai-aj 68.800 120.020 -ah-ai-by 48.700 119.880 -ah-bo-bn 68.800 120.020 -ah-bo-dc 48.700 119.880 -ai-ah-bo 68.800 120.020 -ai-aj-ak 68.800 120.020 -ai-aj-bz 48.700 119.880 -aj-ai-by 48.700 119.880 -aj-ak-an 86.200 120.950 -aj-ak-bn 68.800 120.020 -ak-aj-bz 48.700 119.880 -ak-an-ao 64.900 129.800 -ak-an-cb 48.800 116.070 -ak-bn-bo 68.800 120.020 -ak-bn-db 48.700 119.880 -an-ak-bn 86.200 120.950 -an-ao-ap 111.700 120.650 -an-ao-bb 86.000 119.720 -ao-an-cb 49.300 115.630 -ao-ap-aq 73.900 105.490 -ao-bb-aw 86.500 117.770 -ao-bb-az 90.300 112.560 -ap-ao-bb 90.300 112.560 -ap-aq-av 91.100 111.650 -ap-aq-bc 84.900 120.590 -aq-av-aw 92.700 106.990 -aq-av-ci 47.800 128.480 -aq-bc-bd 67.100 120.790 -aq-bc-bm 67.100 120.790 -av-aq-bc 69.800 113.510 -av-aw-ax 70.500 109.900 -av-aw-bb 70.500 109.900 -aw-av-ci 61.500 120.530 -aw-ax-ay 92.700 106.990 -aw-ax-cj 61.500 120.530 -aw-bb-az 115.500 112.220 -ax-aw-bb 70.500 109.900 -ax-ay-az 91.100 111.650 -ax-ay-ck 47.800 128.480 -ay-ax-cj 47.800 128.480 -ay-az-bb 73.900 105.490 -az-ay-ck 61.700 121.140 -bc-bd-bf 68.800 120.020 -bc-bd-cm 48.700 119.880 -bc-bm-bl 68.800 120.020 -bc-bm-da 48.700 119.880 -bd-bc-bm 68.800 120.020 -bd-bf-bg 68.800 120.020 -bd-bf-cn 48.700 119.880 -bf-bd-cm 48.700 119.880 -bf-bg-bh 67.100 120.790 -bf-bg-bl 68.800 120.020 -bg-bf-cn 48.700 119.880 -bg-bh-bj 85.300 123.240 -bg-bh-ct 45.400 129.250 -bg-bl-bk 87.200 118.340 -bg-bl-bm 68.800 120.020 -bh-bg-bl 67.100 120.790 -bh-bj-bk 93.800 103.820 -bj-bh-ct 64.300 118.470 -bj-bk-bl 85.900 117.850 -bj-bk-cw 61.400 119.550 -bk-bl-bm 87.200 118.340 -bl-bk-cw 47.000 125.540 -bl-bm-da 48.700 119.880 -bn-bo-dc 48.700 119.880 -bo-bn-db 48.700 119.880 -bp-aa-bq 38.800 108.460 -bp-aa-bs 38.800 108.460 -bq-aa-bs 38.800 108.460 -bt-ad-bu 38.800 108.460 -bv-ae-bw 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bt 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bu 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-ai 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ah-bo 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-aj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ah-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bp 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-ai 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-ah-bo 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bx 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-ah 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bu 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bp 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bq 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-aa-bs 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bt 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ab-ad-bu 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bo-bn-ak 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-bo-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-bn-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-bn-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bb-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bb-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-bn 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bb-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bb-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bb-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bc-bm 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bd-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bc-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bc-bd 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bc-bm 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bb-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bb-az-ay 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-av-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bb-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cj 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-ao-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-aw-av-ci 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-aw-ax-cj 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ck 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-aq-av-ci 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bm-bl-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bm-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bm-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-ct 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bk-bj 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bk-cw 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bl-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-cw 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-ct 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bg-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bg-bh-ct 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bc-bd-cm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ak-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-ak-an-cb 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-ah-ai-by 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bt-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ae-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bu-ad-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bv-ae-af-bx 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bx 1 0.113000 0.000 3.0 SCEE=1.2 SCNB=2.0 -by-ai-aj-bz 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cj-ax-ay-ck 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -cm-bd-bf-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ai-ah-bo 1.100000 180.000 2.0 -ah-aj-ai-by 1.100000 180.000 2.0 -ai-ak-aj-bz 1.100000 180.000 2.0 -aj-an-ak-bn 1.100000 180.000 2.0 -an-ap-ao-bb 1.100000 180.000 2.0 -ap-av-aq-bc 1.100000 180.000 2.0 -aq-aw-av-ci 1.100000 180.000 2.0 -av-ax-aw-bb 1.100000 180.000 2.0 -aw-ay-ax-cj 1.100000 180.000 2.0 -ax-az-ay-ck 1.100000 180.000 2.0 -ao-aw-bb-az 1.100000 180.000 2.0 -aq-bd-bc-bm 1.100000 180.000 2.0 -bc-bf-bd-cm 1.100000 180.000 2.0 -bd-bg-bf-cn 1.100000 180.000 2.0 -bf-bh-bg-bl 1.100000 180.000 2.0 -bg-bj-bh-ct 1.100000 180.000 2.0 -bj-bl-bk-cw 1.100000 180.000 2.0 -bg-bk-bl-bm 1.100000 180.000 2.0 -bc-bl-bm-da 1.100000 180.000 2.0 -ak-bo-bn-db 1.100000 180.000 2.0 -ah-bn-bo-dc 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.79032 0.21500 -ad 1.90689 0.10780 -ae 1.90689 0.10780 -af 1.82001 0.09300 -ah 1.86059 0.09880 -ai 1.86059 0.09880 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.84027 0.15450 -ao 1.86059 0.09880 -ap 1.89931 0.09410 -aq 1.86059 0.09880 -av 1.86059 0.09880 -aw 1.79919 0.20420 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.89931 0.09410 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.89931 0.09410 -bk 1.79919 0.20420 -bl 1.86059 0.09880 -bm 1.86059 0.09880 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.35930 0.02080 -bq 1.35930 0.02080 -bs 1.35930 0.02080 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 0.30189 0.00470 -by 1.47351 0.01610 -bz 1.47351 0.01610 -cb 0.62100 0.01000 -ci 1.42350 0.01610 -cj 1.42350 0.01610 -ck 1.42350 0.01610 -cm 1.47351 0.01610 -cn 1.47351 0.01610 -ct 1.42350 0.01610 -cw 0.62100 0.01000 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265035/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265035/vacuum_stxat.mol2 deleted file mode 100644 index 3251051..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/vacuum_stxat.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -LIG -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.537 -3.361 15.641 c3 1 LIG -0.107351 - 2 N1 -3.956 -2.381 14.722 nh 1 LIG -0.355760 - 3 C2 -4.676 -2.052 13.497 c3 1 LIG 0.039164 - 4 C3 -4.809 -3.197 12.473 c3 1 LIG 0.234453 - 5 O1 -5.391 -2.795 11.254 oh 1 LIG -0.718533 - 6 C4 -2.538 -2.117 14.811 ca 1 LIG 0.257301 - 7 C5 -1.928 -1.093 14.046 ca 1 LIG -0.215729 - 8 C6 -0.551 -0.825 14.193 ca 1 LIG -0.211240 - 9 C7 0.218 -1.587 15.092 ca 1 LIG 0.265880 - 10 N2 1.601 -1.360 15.330 nu 1 LIG -0.571343 - 11 C8 2.533 -0.452 14.767 cc 1 LIG 0.445024 - 12 N3 2.171 0.379 13.734 nd 1 LIG -0.556026 - 13 C9 3.106 1.237 13.218 cd 1 LIG 0.211369 - 14 C10 4.415 1.280 13.697 cc 1 LIG -0.119730 - 15 N4 4.744 0.482 14.757 na 1 LIG 0.061090 - 16 C11 5.899 0.381 15.484 cc 1 LIG -0.164689 - 17 C12 5.594 -0.534 16.524 cd 1 LIG 0.030151 - 18 N5 4.381 -1.051 16.370 nd 1 LIG -0.517967 - 19 C13 3.837 -0.404 15.320 cc 1 LIG 0.172618 - 20 C14 2.631 2.159 12.122 ca 1 LIG 0.112542 - 21 C15 3.542 2.643 11.162 ca 1 LIG -0.192504 - 22 C16 3.149 3.464 10.107 ca 1 LIG -0.191205 - 23 C17 1.805 3.818 10.015 ca 1 LIG 0.062037 - 24 C18 0.994 4.598 9.117 cc 1 LIG -0.012548 - 25 N6 -0.246 4.606 9.516 nd 1 LIG -0.403439 - 26 N7 -0.333 3.891 10.630 na 1 LIG -0.022430 - 27 C19 0.881 3.359 10.998 ca 1 LIG 0.070725 - 28 C20 1.272 2.535 12.062 ca 1 LIG -0.263369 - 29 C21 -0.394 -2.606 15.817 ca 1 LIG -0.211240 - 30 C22 -1.749 -2.866 15.689 ca 1 LIG -0.215729 - 31 H1 -4.128 -4.358 15.484 h1 1 LIG 0.085318 - 32 H2 -5.618 -3.413 15.496 h1 1 LIG 0.085318 - 33 H3 -4.361 -3.064 16.677 h1 1 LIG 0.085318 - 34 H4 -4.306 -1.189 12.979 h1 1 LIG 0.049361 - 35 H5 -5.684 -1.732 13.763 h1 1 LIG 0.049361 - 36 H6 -5.199 -4.120 12.907 h1 1 LIG 0.019643 - 37 H7 -3.809 -3.566 12.275 h1 1 LIG 0.019643 - 38 H8 -4.758 -2.245 10.774 ho 1 LIG 0.464461 - 39 H9 -2.510 -0.489 13.374 ha 1 LIG 0.137895 - 40 H10 -0.109 -0.025 13.629 ha 1 LIG 0.156836 - 41 H11 1.994 -1.943 16.059 hn 1 LIG 0.359587 - 42 H12 5.175 1.960 13.339 h4 1 LIG 0.117036 - 43 H13 6.782 0.962 15.277 h4 1 LIG 0.146132 - 44 H14 6.234 -0.808 17.349 h4 1 LIG 0.146092 - 45 H15 4.582 2.349 11.226 ha 1 LIG 0.162077 - 46 H16 3.864 3.805 9.377 ha 1 LIG 0.144383 - 47 H17 1.302 5.122 8.228 h4 1 LIG 0.149667 - 48 H18 -1.223 3.786 11.098 hn 1 LIG 0.281769 - 49 H19 0.565 2.199 12.808 ha 1 LIG 0.133850 - 50 H20 0.195 -3.198 16.505 ha 1 LIG 0.156836 - 51 H21 -2.186 -3.656 16.276 ha 1 LIG 0.137895 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 6 1 - 7 3 4 1 - 8 3 34 1 - 9 3 35 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 38 1 - 14 6 7 2 - 15 6 30 1 - 16 7 8 1 - 17 7 39 1 - 18 8 9 2 - 19 8 40 1 - 20 9 10 1 - 21 9 29 1 - 22 10 11 1 - 23 10 41 1 - 24 11 12 2 - 25 11 19 1 - 26 12 13 1 - 27 13 14 2 - 28 13 20 1 - 29 14 15 1 - 30 14 42 1 - 31 15 16 1 - 32 15 19 1 - 33 16 17 2 - 34 16 43 1 - 35 17 18 1 - 36 17 44 1 - 37 18 19 2 - 38 20 21 2 - 39 20 28 1 - 40 21 22 1 - 41 21 45 1 - 42 22 23 2 - 43 22 46 1 - 44 23 24 1 - 45 23 27 1 - 46 24 25 2 - 47 24 47 1 - 48 25 26 1 - 49 26 27 1 - 50 26 48 1 - 51 27 28 2 - 52 28 49 1 - 53 29 30 2 - 54 29 50 1 - 55 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265035/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265035/vacuum_sybyl.mol2 deleted file mode 100644 index 9f2f918..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265035/vacuum_sybyl.mol2 +++ /dev/null @@ -1,115 +0,0 @@ -@MOLECULE -LIG -51 55 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.537 -3.361 15.641 C.aa 1 LIG -0.107351 - 2 N1 -3.956 -2.381 14.722 N.ab 1 LIG -0.355760 - 3 C2 -4.676 -2.052 13.497 C.ad 1 LIG 0.039164 - 4 C3 -4.809 -3.197 12.473 C.ae 1 LIG 0.234453 - 5 O1 -5.391 -2.795 11.254 O.af 1 LIG -0.718533 - 6 C4 -2.538 -2.117 14.811 C.ah 1 LIG 0.257301 - 7 C5 -1.928 -1.093 14.046 C.ai 1 LIG -0.215729 - 8 C6 -0.551 -0.825 14.193 C.aj 1 LIG -0.211240 - 9 C7 0.218 -1.587 15.092 C.ak 1 LIG 0.265880 - 10 N2 1.601 -1.360 15.330 N.an 1 LIG -0.571343 - 11 C8 2.533 -0.452 14.767 C.ao 1 LIG 0.445024 - 12 N3 2.171 0.379 13.734 N.ap 1 LIG -0.556026 - 13 C9 3.106 1.237 13.218 C.aq 1 LIG 0.211369 - 14 C10 4.415 1.280 13.697 C.av 1 LIG -0.119730 - 15 N4 4.744 0.482 14.757 N.aw 1 LIG 0.061090 - 16 C11 5.899 0.381 15.484 C.ax 1 LIG -0.164689 - 17 C12 5.594 -0.534 16.524 C.ay 1 LIG 0.030151 - 18 N5 4.381 -1.051 16.370 N.az 1 LIG -0.517967 - 19 C13 3.837 -0.404 15.320 C.bb 1 LIG 0.172618 - 20 C14 2.631 2.159 12.122 C.bc 1 LIG 0.112542 - 21 C15 3.542 2.643 11.162 C.bd 1 LIG -0.192504 - 22 C16 3.149 3.464 10.107 C.bf 1 LIG -0.191205 - 23 C17 1.805 3.818 10.015 C.bg 1 LIG 0.062037 - 24 C18 0.994 4.598 9.117 C.bh 1 LIG -0.012548 - 25 N6 -0.246 4.606 9.516 N.bj 1 LIG -0.403439 - 26 N7 -0.333 3.891 10.630 N.bk 1 LIG -0.022430 - 27 C19 0.881 3.359 10.998 C.bl 1 LIG 0.070725 - 28 C20 1.272 2.535 12.062 C.bm 1 LIG -0.263369 - 29 C21 -0.394 -2.606 15.817 C.bn 1 LIG -0.211240 - 30 C22 -1.749 -2.866 15.689 C.bo 1 LIG -0.215729 - 31 H1 -4.128 -4.358 15.484 H.bp 1 LIG 0.085318 - 32 H2 -5.618 -3.413 15.496 H.bq 1 LIG 0.085318 - 33 H3 -4.361 -3.064 16.677 H.bs 1 LIG 0.085318 - 34 H4 -4.306 -1.189 12.979 H.bt 1 LIG 0.049361 - 35 H5 -5.684 -1.732 13.763 H.bu 1 LIG 0.049361 - 36 H6 -5.199 -4.120 12.907 H.bv 1 LIG 0.019643 - 37 H7 -3.809 -3.566 12.275 H.bw 1 LIG 0.019643 - 38 H8 -4.758 -2.245 10.774 H.bx 1 LIG 0.464461 - 39 H9 -2.510 -0.489 13.374 H.by 1 LIG 0.137895 - 40 H10 -0.109 -0.025 13.629 H.bz 1 LIG 0.156836 - 41 H11 1.994 -1.943 16.059 H.cb 1 LIG 0.359587 - 42 H12 5.175 1.960 13.339 H.ci 1 LIG 0.117036 - 43 H13 6.782 0.962 15.277 H.cj 1 LIG 0.146132 - 44 H14 6.234 -0.808 17.349 H.ck 1 LIG 0.146092 - 45 H15 4.582 2.349 11.226 H.cm 1 LIG 0.162077 - 46 H16 3.864 3.805 9.377 H.cn 1 LIG 0.144383 - 47 H17 1.302 5.122 8.228 H.ct 1 LIG 0.149667 - 48 H18 -1.223 3.786 11.098 H.cw 1 LIG 0.281769 - 49 H19 0.565 2.199 12.808 H.da 1 LIG 0.133850 - 50 H20 0.195 -3.198 16.505 H.db 1 LIG 0.156836 - 51 H21 -2.186 -3.656 16.276 H.dc 1 LIG 0.137895 -@BOND - 1 1 2 1 - 2 1 31 1 - 3 1 32 1 - 4 1 33 1 - 5 2 3 1 - 6 2 6 1 - 7 3 4 1 - 8 3 34 1 - 9 3 35 1 - 10 4 5 1 - 11 4 36 1 - 12 4 37 1 - 13 5 38 1 - 14 6 7 2 - 15 6 30 1 - 16 7 8 1 - 17 7 39 1 - 18 8 9 2 - 19 8 40 1 - 20 9 10 1 - 21 9 29 1 - 22 10 11 1 - 23 10 41 1 - 24 11 12 2 - 25 11 19 1 - 26 12 13 1 - 27 13 14 2 - 28 13 20 1 - 29 14 15 1 - 30 14 42 1 - 31 15 16 1 - 32 15 19 1 - 33 16 17 2 - 34 16 43 1 - 35 17 18 1 - 36 17 44 1 - 37 18 19 2 - 38 20 21 2 - 39 20 28 1 - 40 21 22 1 - 41 21 45 1 - 42 22 23 2 - 43 22 46 1 - 44 23 24 1 - 45 23 27 1 - 46 24 25 2 - 47 24 47 1 - 48 25 26 1 - 49 26 27 1 - 50 26 48 1 - 51 27 28 2 - 52 28 49 1 - 53 29 30 2 - 54 29 50 1 - 55 30 51 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265036/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265036/L1.frcmod deleted file mode 100644 index d6afbf9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/L1.frcmod +++ /dev/null @@ -1,462 +0,0 @@ -Force Field parameters of MUBBHSMQBJBMMG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 14.007 -az 12.011 -bb 12.011 -bc 14.007 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 14.007 -bm 14.007 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ai 232.500 1.538 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 284.800 1.432 -ab-bu 375.900 1.097 -ab-bv 375.900 1.097 -ad-ae 284.800 1.432 -ae-af 232.500 1.538 -ae-bw 375.900 1.097 -ae-bx 375.900 1.097 -af-ah 261.800 1.464 -af-by 375.900 1.097 -af-bz 375.900 1.097 -ah-ai 261.800 1.464 -ah-aj 347.100 1.386 -ai-cb 375.900 1.097 -ai-ci 375.900 1.097 -aj-ak 378.600 1.398 -aj-bq 378.600 1.398 -ak-an 378.600 1.398 -ak-cj 395.700 1.086 -an-ao 378.600 1.398 -an-ck 395.700 1.086 -ao-ap 347.100 1.386 -ao-bp 378.600 1.398 -ap-aq 363.500 1.373 -ap-cm 529.500 1.012 -aq-av 450.700 1.317 -aq-bd 340.200 1.428 -av-aw 369.100 1.369 -aw-ax 416.100 1.373 -aw-bf 308.200 1.456 -ax-ay 354.500 1.380 -ax-cn 403.900 1.082 -ay-az 354.500 1.380 -ay-bd 354.500 1.380 -az-bb 416.100 1.373 -az-ct 403.900 1.082 -bb-bc 369.100 1.369 -bb-cw 403.900 1.082 -bc-bd 450.700 1.317 -bf-bg 378.600 1.398 -bf-bo 378.600 1.398 -bg-bh 378.600 1.398 -bg-da 395.700 1.086 -bh-bj 378.600 1.398 -bh-db 395.700 1.086 -bj-bk 308.200 1.456 -bj-bn 378.600 1.398 -bk-bl 450.700 1.317 -bk-dc 403.900 1.082 -bl-bm 302.400 1.354 -bm-bn 349.500 1.384 -bm-dd 535.100 1.010 -bn-bo 378.600 1.398 -bo-de 395.700 1.086 -bp-bq 378.600 1.398 -bp-df 395.700 1.086 -bq-dg 395.700 1.086 - -ANGLE -aa-ab-ad 85.300 107.970 -aa-ab-bu 46.900 109.560 -aa-ab-bv 46.900 109.560 -aa-ai-ah 83.500 110.460 -aa-ai-cb 46.900 109.560 -aa-ai-ci 46.900 109.560 -ab-aa-ai 64.900 111.510 -ab-aa-bs 46.800 109.800 -ab-aa-bt 46.800 109.800 -ab-ad-ae 66.300 112.480 -ad-ab-bu 62.400 109.780 -ad-ab-bv 62.400 109.780 -ad-ae-af 85.300 107.970 -ad-ae-bw 62.400 109.780 -ad-ae-bx 62.400 109.780 -ae-af-ah 83.500 110.460 -ae-af-by 46.900 109.560 -ae-af-bz 46.900 109.560 -af-ae-bw 46.900 109.560 -af-ae-bx 46.900 109.560 -af-ah-ai 65.100 114.510 -af-ah-aj 65.200 119.980 -ah-af-by 61.200 109.790 -ah-af-bz 61.200 109.790 -ah-ai-cb 61.200 109.790 -ah-ai-ci 61.200 109.790 -ah-aj-ak 86.200 120.950 -ah-aj-bq 86.200 120.950 -ai-aa-bs 46.800 109.800 -ai-aa-bt 46.800 109.800 -ai-ah-aj 65.200 119.980 -aj-ak-an 68.800 120.020 -aj-ak-cj 48.700 119.880 -aj-bq-bp 68.800 120.020 -aj-bq-dg 48.700 119.880 -ak-aj-bq 68.800 120.020 -ak-an-ao 68.800 120.020 -ak-an-ck 48.700 119.880 -an-ak-cj 48.700 119.880 -an-ao-ap 86.200 120.950 -an-ao-bp 68.800 120.020 -ao-an-ck 48.700 119.880 -ao-ap-aq 64.900 129.800 -ao-ap-cm 48.800 116.070 -ao-bp-bq 68.800 120.020 -ao-bp-df 48.700 119.880 -ap-ao-bp 86.200 120.950 -ap-aq-av 111.700 120.650 -ap-aq-bd 86.000 119.720 -aq-ap-cm 49.300 115.630 -aq-av-aw 73.900 105.490 -aq-bd-ay 86.500 117.770 -aq-bd-bc 90.300 112.560 -av-aq-bd 90.300 112.560 -av-aw-ax 91.100 111.650 -av-aw-bf 84.900 120.590 -aw-ax-ay 92.700 106.990 -aw-ax-cn 47.800 128.480 -aw-bf-bg 67.100 120.790 -aw-bf-bo 67.100 120.790 -ax-aw-bf 69.800 113.510 -ax-ay-az 70.500 109.900 -ax-ay-bd 70.500 109.900 -ay-ax-cn 61.500 120.530 -ay-az-bb 92.700 106.990 -ay-az-ct 61.500 120.530 -ay-bd-bc 115.500 112.220 -az-ay-bd 70.500 109.900 -az-bb-bc 91.100 111.650 -az-bb-cw 47.800 128.480 -bb-az-ct 47.800 128.480 -bb-bc-bd 73.900 105.490 -bc-bb-cw 61.700 121.140 -bf-bg-bh 68.800 120.020 -bf-bg-da 48.700 119.880 -bf-bo-bn 68.800 120.020 -bf-bo-de 48.700 119.880 -bg-bf-bo 68.800 120.020 -bg-bh-bj 68.800 120.020 -bg-bh-db 48.700 119.880 -bh-bg-da 48.700 119.880 -bh-bj-bk 67.100 120.790 -bh-bj-bn 68.800 120.020 -bj-bh-db 48.700 119.880 -bj-bk-bl 85.300 123.240 -bj-bk-dc 45.400 129.250 -bj-bn-bm 87.200 118.340 -bj-bn-bo 68.800 120.020 -bk-bj-bn 67.100 120.790 -bk-bl-bm 93.800 103.820 -bl-bk-dc 64.300 118.470 -bl-bm-bn 85.900 117.850 -bl-bm-dd 61.400 119.550 -bm-bn-bo 87.200 118.340 -bn-bm-dd 47.000 125.540 -bn-bo-de 48.700 119.880 -bp-bq-dg 48.700 119.880 -bq-bp-df 48.700 119.880 -bs-aa-bt 39.000 107.580 -bu-ab-bv 38.800 108.460 -bw-ae-bx 38.800 108.460 -by-af-bz 38.800 108.460 -cb-ai-ci 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ai-ah-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ai-ah-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ai-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ai-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bx 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bz 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bv 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aj-ak 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aj-bq 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-aj-ak-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-aj-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-aj-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aa-ab-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-aj-ak 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-aj-bq 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-af-by 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-af-bz 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-ai-cb 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-ai-ci 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bq-bp-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bq-bp-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bd 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bp-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bd-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bd-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bp 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bd-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bd-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bd-bc-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bd-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bd-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bf-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bg-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bf-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bf-bo 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bc-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-aq-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-aw-ax-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bo-bn-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bo-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bn-bm-bl 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bn-bm-dd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bn-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bj-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-dc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bf-bg-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aj-ak-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ai-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ai-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ak-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-az-bb-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bg-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bp-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ah-ak-aj-bq 1.100000 180.000 2.0 -aj-an-ak-cj 1.100000 180.000 2.0 -ak-ao-an-ck 1.100000 180.000 2.0 -an-ap-ao-bp 1.100000 180.000 2.0 -ap-av-aq-bd 1.100000 180.000 2.0 -av-ax-aw-bf 1.100000 180.000 2.0 -aw-ay-ax-cn 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-ct 1.100000 180.000 2.0 -az-bc-bb-cw 1.100000 180.000 2.0 -aq-ay-bd-bc 1.100000 180.000 2.0 -aw-bg-bf-bo 1.100000 180.000 2.0 -bf-bh-bg-da 1.100000 180.000 2.0 -bg-bj-bh-db 1.100000 180.000 2.0 -bh-bk-bj-bn 1.100000 180.000 2.0 -bj-bl-bk-dc 1.100000 180.000 2.0 -bl-bn-bm-dd 1.100000 180.000 2.0 -bj-bm-bn-bo 1.100000 180.000 2.0 -bf-bn-bo-de 1.100000 180.000 2.0 -ao-bq-bp-df 1.100000 180.000 2.0 -aj-bp-bq-dg 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.77130 0.07260 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.79032 0.21500 -ai 1.90689 0.10780 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.84027 0.15450 -aq 1.86059 0.09880 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.79919 0.20420 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.79919 0.20420 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 0.62100 0.01000 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.42350 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265036/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265036/L1.mol2 deleted file mode 100644 index 982c151..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/L1.mol2 +++ /dev/null @@ -1,124 +0,0 @@ -@MOLECULE -L1 -55 60 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.769 -2.785 12.343 aa 1 L1 -0.063571 - 2 C2 -5.385 -4.138 12.646 ab 1 L1 0.228347 - 3 O1 -4.459 -4.973 13.342 ad 1 L1 -0.468557 - 4 C3 -4.377 -4.862 14.774 ae 1 L1 0.218354 - 5 C4 -4.482 -3.475 15.448 af 1 L1 0.047406 - 6 N1 -3.893 -2.326 14.770 ah 1 L1 -0.380986 - 7 C5 -4.574 -1.936 13.565 ai 1 L1 0.080984 - 8 C6 -2.484 -2.110 14.852 aj 1 L1 0.260594 - 9 C7 -1.694 -2.876 15.725 ak 1 L1 -0.210030 - 10 C8 -0.339 -2.634 15.847 an 1 L1 -0.211514 - 11 C9 0.263 -1.617 15.114 ao 1 L1 0.268045 - 12 N2 1.645 -1.393 15.352 ap 1 L1 -0.570986 - 13 C10 2.547 -0.449 14.777 aq 1 L1 0.445397 - 14 N3 2.162 0.381 13.770 av 1 L1 -0.557728 - 15 C11 3.091 1.236 13.237 aw 1 L1 0.211406 - 16 C12 4.397 1.283 13.697 ax 1 L1 -0.118942 - 17 N4 4.732 0.498 14.755 ay 1 L1 0.061175 - 18 C13 5.900 0.389 15.458 az 1 L1 -0.164533 - 19 C14 5.614 -0.548 16.478 bb 1 L1 0.030066 - 20 N5 4.416 -1.078 16.329 bc 1 L1 -0.518071 - 21 C15 3.852 -0.400 15.322 bd 1 L1 0.172587 - 22 C16 2.611 2.133 12.118 bf 1 L1 0.111445 - 23 C17 3.541 2.629 11.180 bg 1 L1 -0.200853 - 24 C18 3.148 3.457 10.124 bh 1 L1 -0.191247 - 25 C19 1.804 3.809 10.021 bj 1 L1 0.061492 - 26 C20 1.001 4.608 9.134 bk 1 L1 -0.012760 - 27 N6 -0.241 4.615 9.521 bl 1 L1 -0.403801 - 28 N7 -0.342 3.866 10.619 bm 1 L1 -0.020592 - 29 C21 0.881 3.330 10.977 bn 1 L1 0.071125 - 30 C22 1.248 2.484 12.037 bo 1 L1 -0.252951 - 31 C23 -0.490 -0.852 14.221 bp 1 L1 -0.211514 - 32 C24 -1.844 -1.103 14.095 bq 1 L1 -0.210030 - 33 H1 -5.465 -2.211 11.731 bs 1 L1 0.025557 - 34 H2 -3.853 -2.832 11.762 bt 1 L1 0.025557 - 35 H3 -5.611 -4.593 11.681 bu 1 L1 0.013534 - 36 H4 -6.342 -4.033 13.167 bv 1 L1 0.013534 - 37 H5 -3.441 -5.326 15.090 bw 1 L1 0.010316 - 38 H6 -5.178 -5.479 15.189 bx 1 L1 0.010316 - 39 H7 -4.142 -3.535 16.485 by 1 L1 0.042665 - 40 H8 -5.539 -3.226 15.624 bz 1 L1 0.042665 - 41 H9 -4.193 -0.992 13.189 cb 1 L1 0.040329 - 42 H10 -5.559 -1.607 13.932 ci 1 L1 0.040329 - 43 H11 -2.145 -3.654 16.321 cj 1 L1 0.140189 - 44 H12 0.242 -3.228 16.531 ck 1 L1 0.156108 - 45 H13 2.046 -1.973 16.061 cm 1 L1 0.359725 - 46 H14 5.149 1.954 13.319 cn 1 L1 0.119781 - 47 H15 6.764 0.994 15.260 ct 1 L1 0.146461 - 48 H16 6.264 -0.829 17.279 cw 1 L1 0.145775 - 49 H17 4.578 2.352 11.262 da 1 L1 0.137547 - 50 H18 3.874 3.811 9.411 db 1 L1 0.142337 - 51 H19 1.314 5.154 8.267 dc 1 L1 0.148737 - 52 H20 -1.225 3.757 11.077 dd 1 L1 0.283543 - 53 H21 0.535 2.130 12.751 de 1 L1 0.158940 - 54 H22 -0.051 -0.069 13.650 df 1 L1 0.156108 - 55 H23 -2.420 -0.477 13.421 dg 1 L1 0.140189 -@BOND - 1 1 2 1 - 2 1 7 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 35 1 - 7 2 36 1 - 8 3 4 1 - 9 4 5 1 - 10 4 37 1 - 11 4 38 1 - 12 5 6 1 - 13 5 39 1 - 14 5 40 1 - 15 6 7 1 - 16 6 8 1 - 17 7 41 1 - 18 7 42 1 - 19 8 9 2 - 20 8 32 1 - 21 9 10 1 - 22 9 43 1 - 23 10 11 2 - 24 10 44 1 - 25 11 12 1 - 26 11 31 1 - 27 12 13 1 - 28 12 45 1 - 29 13 14 2 - 30 13 21 1 - 31 14 15 1 - 32 15 16 2 - 33 15 22 1 - 34 16 17 1 - 35 16 46 1 - 36 17 18 1 - 37 17 21 1 - 38 18 19 2 - 39 18 47 1 - 40 19 20 1 - 41 19 48 1 - 42 20 21 2 - 43 22 23 2 - 44 22 30 1 - 45 23 24 1 - 46 23 49 1 - 47 24 25 2 - 48 24 50 1 - 49 25 26 1 - 50 25 29 1 - 51 26 27 2 - 52 26 51 1 - 53 27 28 1 - 54 28 29 1 - 55 28 52 1 - 56 29 30 2 - 57 30 53 1 - 58 31 32 2 - 59 31 54 1 - 60 32 55 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265036/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265036/leaprc_header deleted file mode 100644 index 9c2f16b..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/leaprc_header +++ /dev/null @@ -1,58 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "C" "sp3" } - { "ad" "O" "sp3" } - { "ae" "C" "sp3" } - { "af" "C" "sp3" } - { "ah" "N" "sp3" } - { "ai" "C" "sp3" } - { "aj" "C" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "C" "sp2" } - { "ap" "N" "sp3" } - { "aq" "C" "sp2" } - { "av" "N" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "N" "sp3" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "N" "sp2" } - { "bd" "C" "sp2" } - { "bf" "C" "sp2" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "N" "sp2" } - { "bm" "N" "sp3" } - { "bn" "C" "sp2" } - { "bo" "C" "sp2" } - { "bp" "C" "sp2" } - { "bq" "C" "sp2" } - { "bs" "H" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265036/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265036/ligand.ac deleted file mode 100644 index 6a980a3..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/ligand.ac +++ /dev/null @@ -1,117 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H23 C24 N7 O1 -ATOM 1 C1 MOL 1 -4.769 -2.785 12.343 0.000000 c3 -ATOM 2 C2 MOL 1 -5.385 -4.138 12.646 0.000000 c3 -ATOM 3 O1 MOL 1 -4.459 -4.973 13.342 0.000000 os -ATOM 4 C3 MOL 1 -4.377 -4.862 14.774 0.000000 c3 -ATOM 5 C4 MOL 1 -4.482 -3.475 15.448 0.000000 c3 -ATOM 6 N1 MOL 1 -3.893 -2.326 14.770 0.000000 nh -ATOM 7 C5 MOL 1 -4.574 -1.936 13.565 0.000000 c3 -ATOM 8 C6 MOL 1 -2.484 -2.110 14.852 0.000000 ca -ATOM 9 C7 MOL 1 -1.694 -2.876 15.725 0.000000 ca -ATOM 10 C8 MOL 1 -0.339 -2.634 15.847 0.000000 ca -ATOM 11 C9 MOL 1 0.263 -1.617 15.114 0.000000 ca -ATOM 12 N2 MOL 1 1.645 -1.393 15.352 0.000000 nu -ATOM 13 C10 MOL 1 2.547 -0.449 14.777 0.000000 cc -ATOM 14 N3 MOL 1 2.162 0.381 13.770 0.000000 nd -ATOM 15 C11 MOL 1 3.091 1.236 13.237 0.000000 cd -ATOM 16 C12 MOL 1 4.397 1.283 13.697 0.000000 cc -ATOM 17 N4 MOL 1 4.732 0.498 14.755 0.000000 na -ATOM 18 C13 MOL 1 5.900 0.389 15.458 0.000000 cc -ATOM 19 C14 MOL 1 5.614 -0.548 16.478 0.000000 cd -ATOM 20 N5 MOL 1 4.416 -1.078 16.329 0.000000 nd -ATOM 21 C15 MOL 1 3.852 -0.400 15.322 0.000000 cc -ATOM 22 C16 MOL 1 2.611 2.133 12.118 0.000000 ca -ATOM 23 C17 MOL 1 3.541 2.629 11.180 0.000000 ca -ATOM 24 C18 MOL 1 3.148 3.457 10.124 0.000000 ca -ATOM 25 C19 MOL 1 1.804 3.809 10.021 0.000000 ca -ATOM 26 C20 MOL 1 1.001 4.608 9.134 0.000000 cc -ATOM 27 N6 MOL 1 -0.241 4.615 9.521 0.000000 nd -ATOM 28 N7 MOL 1 -0.342 3.866 10.619 0.000000 na -ATOM 29 C21 MOL 1 0.881 3.330 10.977 0.000000 ca -ATOM 30 C22 MOL 1 1.248 2.484 12.037 0.000000 ca -ATOM 31 C23 MOL 1 -0.490 -0.852 14.221 0.000000 ca -ATOM 32 C24 MOL 1 -1.844 -1.103 14.095 0.000000 ca -ATOM 33 H1 MOL 1 -5.465 -2.211 11.731 0.000000 hc -ATOM 34 H2 MOL 1 -3.853 -2.832 11.762 0.000000 hc -ATOM 35 H3 MOL 1 -5.611 -4.593 11.681 0.000000 h1 -ATOM 36 H4 MOL 1 -6.342 -4.033 13.167 0.000000 h1 -ATOM 37 H5 MOL 1 -3.441 -5.326 15.090 0.000000 h1 -ATOM 38 H6 MOL 1 -5.178 -5.479 15.189 0.000000 h1 -ATOM 39 H7 MOL 1 -4.142 -3.535 16.485 0.000000 h1 -ATOM 40 H8 MOL 1 -5.539 -3.226 15.624 0.000000 h1 -ATOM 41 H9 MOL 1 -4.193 -0.992 13.189 0.000000 h1 -ATOM 42 H10 MOL 1 -5.559 -1.607 13.932 0.000000 h1 -ATOM 43 H11 MOL 1 -2.145 -3.654 16.321 0.000000 ha -ATOM 44 H12 MOL 1 0.242 -3.228 16.531 0.000000 ha -ATOM 45 H13 MOL 1 2.046 -1.973 16.061 0.000000 hn -ATOM 46 H14 MOL 1 5.149 1.954 13.319 0.000000 h4 -ATOM 47 H15 MOL 1 6.764 0.994 15.260 0.000000 h4 -ATOM 48 H16 MOL 1 6.264 -0.829 17.279 0.000000 h4 -ATOM 49 H17 MOL 1 4.578 2.352 11.262 0.000000 ha -ATOM 50 H18 MOL 1 3.874 3.811 9.411 0.000000 ha -ATOM 51 H19 MOL 1 1.314 5.154 8.267 0.000000 h4 -ATOM 52 H20 MOL 1 -1.225 3.757 11.077 0.000000 hn -ATOM 53 H21 MOL 1 0.535 2.130 12.751 0.000000 ha -ATOM 54 H22 MOL 1 -0.051 -0.069 13.650 0.000000 ha -ATOM 55 H23 MOL 1 -2.420 -0.477 13.421 0.000000 ha -BOND 1 1 2 1 C1 C2 -BOND 2 1 7 1 C1 C5 -BOND 3 1 33 1 C1 H1 -BOND 4 1 34 1 C1 H2 -BOND 5 2 3 1 C2 O1 -BOND 6 2 35 1 C2 H3 -BOND 7 2 36 1 C2 H4 -BOND 8 3 4 1 O1 C3 -BOND 9 4 5 1 C3 C4 -BOND 10 4 37 1 C3 H5 -BOND 11 4 38 1 C3 H6 -BOND 12 5 6 1 C4 N1 -BOND 13 5 39 1 C4 H7 -BOND 14 5 40 1 C4 H8 -BOND 15 6 7 1 N1 C5 -BOND 16 6 8 1 N1 C6 -BOND 17 7 41 1 C5 H9 -BOND 18 7 42 1 C5 H10 -BOND 19 8 9 7 C6 C7 -BOND 20 8 32 8 C6 C24 -BOND 21 9 10 8 C7 C8 -BOND 22 9 43 1 C7 H11 -BOND 23 10 11 7 C8 C9 -BOND 24 10 44 1 C8 H12 -BOND 25 11 12 1 C9 N2 -BOND 26 11 31 8 C9 C23 -BOND 27 12 13 1 N2 C10 -BOND 28 12 45 1 N2 H13 -BOND 29 13 14 8 C10 N3 -BOND 30 13 21 7 C10 C15 -BOND 31 14 15 7 N3 C11 -BOND 32 15 16 8 C11 C12 -BOND 33 15 22 1 C11 C16 -BOND 34 16 17 7 C12 N4 -BOND 35 16 46 1 C12 H14 -BOND 36 17 18 1 N4 C13 -BOND 37 17 21 7 N4 C15 -BOND 38 18 19 2 C13 C14 -BOND 39 18 47 1 C13 H15 -BOND 40 19 20 1 C14 N5 -BOND 41 19 48 1 C14 H16 -BOND 42 20 21 2 N5 C15 -BOND 43 22 23 7 C16 C17 -BOND 44 22 30 8 C16 C22 -BOND 45 23 24 8 C17 C18 -BOND 46 23 49 1 C17 H17 -BOND 47 24 25 7 C18 C19 -BOND 48 24 50 1 C18 H18 -BOND 49 25 26 1 C19 C20 -BOND 50 25 29 8 C19 C21 -BOND 51 26 27 2 C20 N6 -BOND 52 26 51 1 C20 H19 -BOND 53 27 28 1 N6 N7 -BOND 54 28 29 1 N7 C21 -BOND 55 28 52 1 N7 H20 -BOND 56 29 30 7 C21 C22 -BOND 57 30 53 1 C22 H21 -BOND 58 31 32 7 C23 C24 -BOND 59 31 54 1 C23 H22 -BOND 60 32 55 1 C24 H23 diff --git a/atm/syk/input/forcefield/CHEMBL3265036/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265036/ligand.stxff deleted file mode 100644 index b09cf1a..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/ligand.stxff +++ /dev/null @@ -1,180 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype nh LJ12_6 14.010 3.1900 0.2150 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype hc LJ12_6 1.008 2.6002 0.0208 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan -bondterm c3 hc harmonic 1.097 375.90 gaff nan nan -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm c3 nh harmonic 1.464 261.80 gaff nan nan -bondterm ca nh harmonic 1.386 347.10 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan - -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 c3 nh harmonic 110.460 83.500 gaff nan nan -angleterm c3 c3 c3 harmonic 111.510 64.900 gaff nan nan -angleterm c3 c3 hc harmonic 109.800 46.800 gaff nan nan -angleterm c3 os c3 harmonic 112.480 66.300 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm c3 nh c3 harmonic 114.510 65.100 gaff nan nan -angleterm c3 nh ca harmonic 119.980 65.200 gaff nan nan -angleterm h1 c3 nh harmonic 109.790 61.200 gaff nan nan -angleterm ca ca nh harmonic 120.950 86.200 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm hc c3 hc harmonic 107.580 39.000 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm c3 c3 os c3 amber 0.0000 -1.0000 0.2400 0.0000 gaff nan nan -dihedralterm c3 c3 c3 nh amber 0.0000 0.0000 0.2100 0.0000 gaff nan nan -dihedralterm c3 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan -dihedralterm nh c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nh ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nh c3 amber 0.0000 0.7330 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 nh ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm hc c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 hc amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm hc c3 c3 nh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 nh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan - -improperterm c3 c3 nh ca amber 1.1 gaff nan nan -improperterm ca ca ca nh amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265036/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265036/vacuum.frcmod deleted file mode 100644 index d6afbf9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/vacuum.frcmod +++ /dev/null @@ -1,462 +0,0 @@ -Force Field parameters of MUBBHSMQBJBMMG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 14.007 -az 12.011 -bb 12.011 -bc 14.007 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 14.007 -bm 14.007 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ai 232.500 1.538 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 284.800 1.432 -ab-bu 375.900 1.097 -ab-bv 375.900 1.097 -ad-ae 284.800 1.432 -ae-af 232.500 1.538 -ae-bw 375.900 1.097 -ae-bx 375.900 1.097 -af-ah 261.800 1.464 -af-by 375.900 1.097 -af-bz 375.900 1.097 -ah-ai 261.800 1.464 -ah-aj 347.100 1.386 -ai-cb 375.900 1.097 -ai-ci 375.900 1.097 -aj-ak 378.600 1.398 -aj-bq 378.600 1.398 -ak-an 378.600 1.398 -ak-cj 395.700 1.086 -an-ao 378.600 1.398 -an-ck 395.700 1.086 -ao-ap 347.100 1.386 -ao-bp 378.600 1.398 -ap-aq 363.500 1.373 -ap-cm 529.500 1.012 -aq-av 450.700 1.317 -aq-bd 340.200 1.428 -av-aw 369.100 1.369 -aw-ax 416.100 1.373 -aw-bf 308.200 1.456 -ax-ay 354.500 1.380 -ax-cn 403.900 1.082 -ay-az 354.500 1.380 -ay-bd 354.500 1.380 -az-bb 416.100 1.373 -az-ct 403.900 1.082 -bb-bc 369.100 1.369 -bb-cw 403.900 1.082 -bc-bd 450.700 1.317 -bf-bg 378.600 1.398 -bf-bo 378.600 1.398 -bg-bh 378.600 1.398 -bg-da 395.700 1.086 -bh-bj 378.600 1.398 -bh-db 395.700 1.086 -bj-bk 308.200 1.456 -bj-bn 378.600 1.398 -bk-bl 450.700 1.317 -bk-dc 403.900 1.082 -bl-bm 302.400 1.354 -bm-bn 349.500 1.384 -bm-dd 535.100 1.010 -bn-bo 378.600 1.398 -bo-de 395.700 1.086 -bp-bq 378.600 1.398 -bp-df 395.700 1.086 -bq-dg 395.700 1.086 - -ANGLE -aa-ab-ad 85.300 107.970 -aa-ab-bu 46.900 109.560 -aa-ab-bv 46.900 109.560 -aa-ai-ah 83.500 110.460 -aa-ai-cb 46.900 109.560 -aa-ai-ci 46.900 109.560 -ab-aa-ai 64.900 111.510 -ab-aa-bs 46.800 109.800 -ab-aa-bt 46.800 109.800 -ab-ad-ae 66.300 112.480 -ad-ab-bu 62.400 109.780 -ad-ab-bv 62.400 109.780 -ad-ae-af 85.300 107.970 -ad-ae-bw 62.400 109.780 -ad-ae-bx 62.400 109.780 -ae-af-ah 83.500 110.460 -ae-af-by 46.900 109.560 -ae-af-bz 46.900 109.560 -af-ae-bw 46.900 109.560 -af-ae-bx 46.900 109.560 -af-ah-ai 65.100 114.510 -af-ah-aj 65.200 119.980 -ah-af-by 61.200 109.790 -ah-af-bz 61.200 109.790 -ah-ai-cb 61.200 109.790 -ah-ai-ci 61.200 109.790 -ah-aj-ak 86.200 120.950 -ah-aj-bq 86.200 120.950 -ai-aa-bs 46.800 109.800 -ai-aa-bt 46.800 109.800 -ai-ah-aj 65.200 119.980 -aj-ak-an 68.800 120.020 -aj-ak-cj 48.700 119.880 -aj-bq-bp 68.800 120.020 -aj-bq-dg 48.700 119.880 -ak-aj-bq 68.800 120.020 -ak-an-ao 68.800 120.020 -ak-an-ck 48.700 119.880 -an-ak-cj 48.700 119.880 -an-ao-ap 86.200 120.950 -an-ao-bp 68.800 120.020 -ao-an-ck 48.700 119.880 -ao-ap-aq 64.900 129.800 -ao-ap-cm 48.800 116.070 -ao-bp-bq 68.800 120.020 -ao-bp-df 48.700 119.880 -ap-ao-bp 86.200 120.950 -ap-aq-av 111.700 120.650 -ap-aq-bd 86.000 119.720 -aq-ap-cm 49.300 115.630 -aq-av-aw 73.900 105.490 -aq-bd-ay 86.500 117.770 -aq-bd-bc 90.300 112.560 -av-aq-bd 90.300 112.560 -av-aw-ax 91.100 111.650 -av-aw-bf 84.900 120.590 -aw-ax-ay 92.700 106.990 -aw-ax-cn 47.800 128.480 -aw-bf-bg 67.100 120.790 -aw-bf-bo 67.100 120.790 -ax-aw-bf 69.800 113.510 -ax-ay-az 70.500 109.900 -ax-ay-bd 70.500 109.900 -ay-ax-cn 61.500 120.530 -ay-az-bb 92.700 106.990 -ay-az-ct 61.500 120.530 -ay-bd-bc 115.500 112.220 -az-ay-bd 70.500 109.900 -az-bb-bc 91.100 111.650 -az-bb-cw 47.800 128.480 -bb-az-ct 47.800 128.480 -bb-bc-bd 73.900 105.490 -bc-bb-cw 61.700 121.140 -bf-bg-bh 68.800 120.020 -bf-bg-da 48.700 119.880 -bf-bo-bn 68.800 120.020 -bf-bo-de 48.700 119.880 -bg-bf-bo 68.800 120.020 -bg-bh-bj 68.800 120.020 -bg-bh-db 48.700 119.880 -bh-bg-da 48.700 119.880 -bh-bj-bk 67.100 120.790 -bh-bj-bn 68.800 120.020 -bj-bh-db 48.700 119.880 -bj-bk-bl 85.300 123.240 -bj-bk-dc 45.400 129.250 -bj-bn-bm 87.200 118.340 -bj-bn-bo 68.800 120.020 -bk-bj-bn 67.100 120.790 -bk-bl-bm 93.800 103.820 -bl-bk-dc 64.300 118.470 -bl-bm-bn 85.900 117.850 -bl-bm-dd 61.400 119.550 -bm-bn-bo 87.200 118.340 -bn-bm-dd 47.000 125.540 -bn-bo-de 48.700 119.880 -bp-bq-dg 48.700 119.880 -bq-bp-df 48.700 119.880 -bs-aa-bt 39.000 107.580 -bu-ab-bv 38.800 108.460 -bw-ae-bx 38.800 108.460 -by-af-bz 38.800 108.460 -cb-ai-ci 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ai-ah-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ai-ah-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ai-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ai-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bx 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bz 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bv 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aj-ak 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aj-bq 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-aj-ak-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-aj-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-aj-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aa-ab-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-aj-ak 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-aj-bq 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-af-by 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-af-bz 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-ai-cb 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-ai-ci 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bq-bp-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bq-bp-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bd 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bp-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bd-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bd-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bp 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bd-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bd-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bd-bc-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bd-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bd-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bf-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bg-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bf-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bf-bo 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bc-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-aq-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-aw-ax-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bo-bn-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bo-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bn-bm-bl 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bn-bm-dd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bn-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bj-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-dc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bf-bg-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aj-ak-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ai-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ai-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ak-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-az-bb-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bg-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bp-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ah-ak-aj-bq 1.100000 180.000 2.0 -aj-an-ak-cj 1.100000 180.000 2.0 -ak-ao-an-ck 1.100000 180.000 2.0 -an-ap-ao-bp 1.100000 180.000 2.0 -ap-av-aq-bd 1.100000 180.000 2.0 -av-ax-aw-bf 1.100000 180.000 2.0 -aw-ay-ax-cn 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-ct 1.100000 180.000 2.0 -az-bc-bb-cw 1.100000 180.000 2.0 -aq-ay-bd-bc 1.100000 180.000 2.0 -aw-bg-bf-bo 1.100000 180.000 2.0 -bf-bh-bg-da 1.100000 180.000 2.0 -bg-bj-bh-db 1.100000 180.000 2.0 -bh-bk-bj-bn 1.100000 180.000 2.0 -bj-bl-bk-dc 1.100000 180.000 2.0 -bl-bn-bm-dd 1.100000 180.000 2.0 -bj-bm-bn-bo 1.100000 180.000 2.0 -bf-bn-bo-de 1.100000 180.000 2.0 -ao-bq-bp-df 1.100000 180.000 2.0 -aj-bp-bq-dg 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.77130 0.07260 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.79032 0.21500 -ai 1.90689 0.10780 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.84027 0.15450 -aq 1.86059 0.09880 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.79919 0.20420 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.79919 0.20420 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 0.62100 0.01000 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.42350 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265036/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265036/vacuum.mol2 deleted file mode 100644 index 4c893bc..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/vacuum.mol2 +++ /dev/null @@ -1,124 +0,0 @@ -@MOLECULE -LIG -55 60 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.769 -2.785 12.343 aa 1 LIG -0.063571 - 2 C2 -5.385 -4.138 12.646 ab 1 LIG 0.228347 - 3 O1 -4.459 -4.973 13.342 ad 1 LIG -0.468557 - 4 C3 -4.377 -4.862 14.774 ae 1 LIG 0.218354 - 5 C4 -4.482 -3.475 15.448 af 1 LIG 0.047406 - 6 N1 -3.893 -2.326 14.770 ah 1 LIG -0.380986 - 7 C5 -4.574 -1.936 13.565 ai 1 LIG 0.080984 - 8 C6 -2.484 -2.110 14.852 aj 1 LIG 0.260594 - 9 C7 -1.694 -2.876 15.725 ak 1 LIG -0.210030 - 10 C8 -0.339 -2.634 15.847 an 1 LIG -0.211514 - 11 C9 0.263 -1.617 15.114 ao 1 LIG 0.268045 - 12 N2 1.645 -1.393 15.352 ap 1 LIG -0.570986 - 13 C10 2.547 -0.449 14.777 aq 1 LIG 0.445397 - 14 N3 2.162 0.381 13.770 av 1 LIG -0.557728 - 15 C11 3.091 1.236 13.237 aw 1 LIG 0.211406 - 16 C12 4.397 1.283 13.697 ax 1 LIG -0.118942 - 17 N4 4.732 0.498 14.755 ay 1 LIG 0.061175 - 18 C13 5.900 0.389 15.458 az 1 LIG -0.164533 - 19 C14 5.614 -0.548 16.478 bb 1 LIG 0.030066 - 20 N5 4.416 -1.078 16.329 bc 1 LIG -0.518071 - 21 C15 3.852 -0.400 15.322 bd 1 LIG 0.172587 - 22 C16 2.611 2.133 12.118 bf 1 LIG 0.111445 - 23 C17 3.541 2.629 11.180 bg 1 LIG -0.200853 - 24 C18 3.148 3.457 10.124 bh 1 LIG -0.191247 - 25 C19 1.804 3.809 10.021 bj 1 LIG 0.061492 - 26 C20 1.001 4.608 9.134 bk 1 LIG -0.012760 - 27 N6 -0.241 4.615 9.521 bl 1 LIG -0.403801 - 28 N7 -0.342 3.866 10.619 bm 1 LIG -0.020592 - 29 C21 0.881 3.330 10.977 bn 1 LIG 0.071125 - 30 C22 1.248 2.484 12.037 bo 1 LIG -0.252951 - 31 C23 -0.490 -0.852 14.221 bp 1 LIG -0.211514 - 32 C24 -1.844 -1.103 14.095 bq 1 LIG -0.210030 - 33 H1 -5.465 -2.211 11.731 bs 1 LIG 0.025557 - 34 H2 -3.853 -2.832 11.762 bt 1 LIG 0.025557 - 35 H3 -5.611 -4.593 11.681 bu 1 LIG 0.013534 - 36 H4 -6.342 -4.033 13.167 bv 1 LIG 0.013534 - 37 H5 -3.441 -5.326 15.090 bw 1 LIG 0.010316 - 38 H6 -5.178 -5.479 15.189 bx 1 LIG 0.010316 - 39 H7 -4.142 -3.535 16.485 by 1 LIG 0.042665 - 40 H8 -5.539 -3.226 15.624 bz 1 LIG 0.042665 - 41 H9 -4.193 -0.992 13.189 cb 1 LIG 0.040329 - 42 H10 -5.559 -1.607 13.932 ci 1 LIG 0.040329 - 43 H11 -2.145 -3.654 16.321 cj 1 LIG 0.140189 - 44 H12 0.242 -3.228 16.531 ck 1 LIG 0.156108 - 45 H13 2.046 -1.973 16.061 cm 1 LIG 0.359725 - 46 H14 5.149 1.954 13.319 cn 1 LIG 0.119781 - 47 H15 6.764 0.994 15.260 ct 1 LIG 0.146461 - 48 H16 6.264 -0.829 17.279 cw 1 LIG 0.145775 - 49 H17 4.578 2.352 11.262 da 1 LIG 0.137547 - 50 H18 3.874 3.811 9.411 db 1 LIG 0.142337 - 51 H19 1.314 5.154 8.267 dc 1 LIG 0.148737 - 52 H20 -1.225 3.757 11.077 dd 1 LIG 0.283543 - 53 H21 0.535 2.130 12.751 de 1 LIG 0.158940 - 54 H22 -0.051 -0.069 13.650 df 1 LIG 0.156108 - 55 H23 -2.420 -0.477 13.421 dg 1 LIG 0.140189 -@BOND - 1 1 2 1 - 2 1 7 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 35 1 - 7 2 36 1 - 8 3 4 1 - 9 4 5 1 - 10 4 37 1 - 11 4 38 1 - 12 5 6 1 - 13 5 39 1 - 14 5 40 1 - 15 6 7 1 - 16 6 8 1 - 17 7 41 1 - 18 7 42 1 - 19 8 9 2 - 20 8 32 1 - 21 9 10 1 - 22 9 43 1 - 23 10 11 2 - 24 10 44 1 - 25 11 12 1 - 26 11 31 1 - 27 12 13 1 - 28 12 45 1 - 29 13 14 2 - 30 13 21 1 - 31 14 15 1 - 32 15 16 2 - 33 15 22 1 - 34 16 17 1 - 35 16 46 1 - 36 17 18 1 - 37 17 21 1 - 38 18 19 2 - 39 18 47 1 - 40 19 20 1 - 41 19 48 1 - 42 20 21 2 - 43 22 23 2 - 44 22 30 1 - 45 23 24 1 - 46 23 49 1 - 47 24 25 2 - 48 24 50 1 - 49 25 26 1 - 50 25 29 1 - 51 26 27 2 - 52 26 51 1 - 53 27 28 1 - 54 28 29 1 - 55 28 52 1 - 56 29 30 2 - 57 30 53 1 - 58 31 32 2 - 59 31 54 1 - 60 32 55 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265036/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265036/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265036/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265036/vacuum_gaff.frcmod deleted file mode 100644 index d6afbf9..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/vacuum_gaff.frcmod +++ /dev/null @@ -1,462 +0,0 @@ -Force Field parameters of MUBBHSMQBJBMMG-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 12.011 -ad 15.999 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 12.011 -ak 12.011 -an 12.011 -ao 12.011 -ap 14.007 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 14.007 -az 12.011 -bb 12.011 -bc 14.007 -bd 12.011 -bf 12.011 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 14.007 -bm 14.007 -bn 12.011 -bo 12.011 -bp 12.011 -bq 12.011 -bs 1.008 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 - -BOND -aa-ab 232.500 1.538 -aa-ai 232.500 1.538 -aa-bs 375.900 1.097 -aa-bt 375.900 1.097 -ab-ad 284.800 1.432 -ab-bu 375.900 1.097 -ab-bv 375.900 1.097 -ad-ae 284.800 1.432 -ae-af 232.500 1.538 -ae-bw 375.900 1.097 -ae-bx 375.900 1.097 -af-ah 261.800 1.464 -af-by 375.900 1.097 -af-bz 375.900 1.097 -ah-ai 261.800 1.464 -ah-aj 347.100 1.386 -ai-cb 375.900 1.097 -ai-ci 375.900 1.097 -aj-ak 378.600 1.398 -aj-bq 378.600 1.398 -ak-an 378.600 1.398 -ak-cj 395.700 1.086 -an-ao 378.600 1.398 -an-ck 395.700 1.086 -ao-ap 347.100 1.386 -ao-bp 378.600 1.398 -ap-aq 363.500 1.373 -ap-cm 529.500 1.012 -aq-av 450.700 1.317 -aq-bd 340.200 1.428 -av-aw 369.100 1.369 -aw-ax 416.100 1.373 -aw-bf 308.200 1.456 -ax-ay 354.500 1.380 -ax-cn 403.900 1.082 -ay-az 354.500 1.380 -ay-bd 354.500 1.380 -az-bb 416.100 1.373 -az-ct 403.900 1.082 -bb-bc 369.100 1.369 -bb-cw 403.900 1.082 -bc-bd 450.700 1.317 -bf-bg 378.600 1.398 -bf-bo 378.600 1.398 -bg-bh 378.600 1.398 -bg-da 395.700 1.086 -bh-bj 378.600 1.398 -bh-db 395.700 1.086 -bj-bk 308.200 1.456 -bj-bn 378.600 1.398 -bk-bl 450.700 1.317 -bk-dc 403.900 1.082 -bl-bm 302.400 1.354 -bm-bn 349.500 1.384 -bm-dd 535.100 1.010 -bn-bo 378.600 1.398 -bo-de 395.700 1.086 -bp-bq 378.600 1.398 -bp-df 395.700 1.086 -bq-dg 395.700 1.086 - -ANGLE -aa-ab-ad 85.300 107.970 -aa-ab-bu 46.900 109.560 -aa-ab-bv 46.900 109.560 -aa-ai-ah 83.500 110.460 -aa-ai-cb 46.900 109.560 -aa-ai-ci 46.900 109.560 -ab-aa-ai 64.900 111.510 -ab-aa-bs 46.800 109.800 -ab-aa-bt 46.800 109.800 -ab-ad-ae 66.300 112.480 -ad-ab-bu 62.400 109.780 -ad-ab-bv 62.400 109.780 -ad-ae-af 85.300 107.970 -ad-ae-bw 62.400 109.780 -ad-ae-bx 62.400 109.780 -ae-af-ah 83.500 110.460 -ae-af-by 46.900 109.560 -ae-af-bz 46.900 109.560 -af-ae-bw 46.900 109.560 -af-ae-bx 46.900 109.560 -af-ah-ai 65.100 114.510 -af-ah-aj 65.200 119.980 -ah-af-by 61.200 109.790 -ah-af-bz 61.200 109.790 -ah-ai-cb 61.200 109.790 -ah-ai-ci 61.200 109.790 -ah-aj-ak 86.200 120.950 -ah-aj-bq 86.200 120.950 -ai-aa-bs 46.800 109.800 -ai-aa-bt 46.800 109.800 -ai-ah-aj 65.200 119.980 -aj-ak-an 68.800 120.020 -aj-ak-cj 48.700 119.880 -aj-bq-bp 68.800 120.020 -aj-bq-dg 48.700 119.880 -ak-aj-bq 68.800 120.020 -ak-an-ao 68.800 120.020 -ak-an-ck 48.700 119.880 -an-ak-cj 48.700 119.880 -an-ao-ap 86.200 120.950 -an-ao-bp 68.800 120.020 -ao-an-ck 48.700 119.880 -ao-ap-aq 64.900 129.800 -ao-ap-cm 48.800 116.070 -ao-bp-bq 68.800 120.020 -ao-bp-df 48.700 119.880 -ap-ao-bp 86.200 120.950 -ap-aq-av 111.700 120.650 -ap-aq-bd 86.000 119.720 -aq-ap-cm 49.300 115.630 -aq-av-aw 73.900 105.490 -aq-bd-ay 86.500 117.770 -aq-bd-bc 90.300 112.560 -av-aq-bd 90.300 112.560 -av-aw-ax 91.100 111.650 -av-aw-bf 84.900 120.590 -aw-ax-ay 92.700 106.990 -aw-ax-cn 47.800 128.480 -aw-bf-bg 67.100 120.790 -aw-bf-bo 67.100 120.790 -ax-aw-bf 69.800 113.510 -ax-ay-az 70.500 109.900 -ax-ay-bd 70.500 109.900 -ay-ax-cn 61.500 120.530 -ay-az-bb 92.700 106.990 -ay-az-ct 61.500 120.530 -ay-bd-bc 115.500 112.220 -az-ay-bd 70.500 109.900 -az-bb-bc 91.100 111.650 -az-bb-cw 47.800 128.480 -bb-az-ct 47.800 128.480 -bb-bc-bd 73.900 105.490 -bc-bb-cw 61.700 121.140 -bf-bg-bh 68.800 120.020 -bf-bg-da 48.700 119.880 -bf-bo-bn 68.800 120.020 -bf-bo-de 48.700 119.880 -bg-bf-bo 68.800 120.020 -bg-bh-bj 68.800 120.020 -bg-bh-db 48.700 119.880 -bh-bg-da 48.700 119.880 -bh-bj-bk 67.100 120.790 -bh-bj-bn 68.800 120.020 -bj-bh-db 48.700 119.880 -bj-bk-bl 85.300 123.240 -bj-bk-dc 45.400 129.250 -bj-bn-bm 87.200 118.340 -bj-bn-bo 68.800 120.020 -bk-bj-bn 67.100 120.790 -bk-bl-bm 93.800 103.820 -bl-bk-dc 64.300 118.470 -bl-bm-bn 85.900 117.850 -bl-bm-dd 61.400 119.550 -bm-bn-bo 87.200 118.340 -bn-bm-dd 47.000 125.540 -bn-bo-de 48.700 119.880 -bp-bq-dg 48.700 119.880 -bq-bp-df 48.700 119.880 -bs-aa-bt 39.000 107.580 -bu-ab-bv 38.800 108.460 -bw-ae-bx 38.800 108.460 -by-af-bz 38.800 108.460 -cb-ai-ci 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-ae 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -aa-ai-ah-af 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ai-ah-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-aa-ai-ah 1 0.210000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ai-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-aa-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bx 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-ai 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bs 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-by 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bz 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bu 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-ad-ab-bv 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-aj 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-cb 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-ci 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aj-ak 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-aj-bq 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bx 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aa-bs 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-ai-aa-bt 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ah-aj-ak-an 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-aj-ak-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-aj-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-aj-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-aa-ab-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-by 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bz 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-aj-ak 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-aj-bq 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-af-by 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-af-bz 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-ai-cb 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ah-ai-ci 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bq-bp-ao 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-bq-bp-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bq-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-bp 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-aj-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-bp-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-bd 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-bp-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-bq 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-bp-df 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bd-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-bd-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-bp 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-av-aw-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bd-ay-ax 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bd-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-bd-bc-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bd-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-bd-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-ay 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-ax-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bf-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aw-bf-bo 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-az 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ax-ay-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bg-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-bf-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bf-bg 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-aw-bf-bo 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-bd-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-aw-bf 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-bd-bc-bb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-bd-bc 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-bd 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-ct 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-aq-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-ax-cn 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-ay-az-ct 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-cw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-aw-ax-cn 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bo-bn-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bo-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bf-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bh-bj-bn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-bl 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bk-dc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bj-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bh-bg-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bn-bm-bl 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bn-bm-dd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bn-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bn-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bj-bn-bo 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-dd 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-bn 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-dc 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-de 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bj-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bj-bk-dc 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bf-bg-da 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-dd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bp-ao-ap-cm 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bq-aj-ak-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ab-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ai-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-aa-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bu 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ab-bv 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ai-cb 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bt-aa-ai-ci 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bw-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-by 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bx-ae-af-bz 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -cj-ak-an-ck 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-az-bb-cw 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bg-bh-db 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -df-bp-bq-dg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ah-ak-aj-bq 1.100000 180.000 2.0 -aj-an-ak-cj 1.100000 180.000 2.0 -ak-ao-an-ck 1.100000 180.000 2.0 -an-ap-ao-bp 1.100000 180.000 2.0 -ap-av-aq-bd 1.100000 180.000 2.0 -av-ax-aw-bf 1.100000 180.000 2.0 -aw-ay-ax-cn 1.100000 180.000 2.0 -ax-az-ay-bd 1.100000 180.000 2.0 -ay-bb-az-ct 1.100000 180.000 2.0 -az-bc-bb-cw 1.100000 180.000 2.0 -aq-ay-bd-bc 1.100000 180.000 2.0 -aw-bg-bf-bo 1.100000 180.000 2.0 -bf-bh-bg-da 1.100000 180.000 2.0 -bg-bj-bh-db 1.100000 180.000 2.0 -bh-bk-bj-bn 1.100000 180.000 2.0 -bj-bl-bk-dc 1.100000 180.000 2.0 -bl-bn-bm-dd 1.100000 180.000 2.0 -bj-bm-bn-bo 1.100000 180.000 2.0 -bf-bn-bo-de 1.100000 180.000 2.0 -ao-bq-bp-df 1.100000 180.000 2.0 -aj-bp-bq-dg 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.90689 0.10780 -ad 1.77130 0.07260 -ae 1.90689 0.10780 -af 1.90689 0.10780 -ah 1.79032 0.21500 -ai 1.90689 0.10780 -aj 1.86059 0.09880 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.86059 0.09880 -ap 1.84027 0.15450 -aq 1.86059 0.09880 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.79919 0.20420 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.89931 0.09410 -bd 1.86059 0.09880 -bf 1.86059 0.09880 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.89931 0.09410 -bm 1.79919 0.20420 -bn 1.86059 0.09880 -bo 1.86059 0.09880 -bp 1.86059 0.09880 -bq 1.86059 0.09880 -bs 1.45931 0.02080 -bt 1.45931 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.35930 0.02080 -bx 1.35930 0.02080 -by 1.35930 0.02080 -bz 1.35930 0.02080 -cb 1.35930 0.02080 -ci 1.35930 0.02080 -cj 1.47351 0.01610 -ck 1.47351 0.01610 -cm 0.62100 0.01000 -cn 1.42350 0.01610 -ct 1.42350 0.01610 -cw 1.42350 0.01610 -da 1.47351 0.01610 -db 1.47351 0.01610 -dc 1.42350 0.01610 -dd 0.62100 0.01000 -de 1.47351 0.01610 -df 1.47351 0.01610 -dg 1.47351 0.01610 - diff --git a/atm/syk/input/forcefield/CHEMBL3265036/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265036/vacuum_stxat.mol2 deleted file mode 100644 index b9f74f5..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/vacuum_stxat.mol2 +++ /dev/null @@ -1,124 +0,0 @@ -@MOLECULE -LIG -55 60 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.769 -2.785 12.343 c3 1 LIG -0.063571 - 2 C2 -5.385 -4.138 12.646 c3 1 LIG 0.228347 - 3 O1 -4.459 -4.973 13.342 os 1 LIG -0.468557 - 4 C3 -4.377 -4.862 14.774 c3 1 LIG 0.218354 - 5 C4 -4.482 -3.475 15.448 c3 1 LIG 0.047406 - 6 N1 -3.893 -2.326 14.770 nh 1 LIG -0.380986 - 7 C5 -4.574 -1.936 13.565 c3 1 LIG 0.080984 - 8 C6 -2.484 -2.110 14.852 ca 1 LIG 0.260594 - 9 C7 -1.694 -2.876 15.725 ca 1 LIG -0.210030 - 10 C8 -0.339 -2.634 15.847 ca 1 LIG -0.211514 - 11 C9 0.263 -1.617 15.114 ca 1 LIG 0.268045 - 12 N2 1.645 -1.393 15.352 nu 1 LIG -0.570986 - 13 C10 2.547 -0.449 14.777 cc 1 LIG 0.445397 - 14 N3 2.162 0.381 13.770 nd 1 LIG -0.557728 - 15 C11 3.091 1.236 13.237 cd 1 LIG 0.211406 - 16 C12 4.397 1.283 13.697 cc 1 LIG -0.118942 - 17 N4 4.732 0.498 14.755 na 1 LIG 0.061175 - 18 C13 5.900 0.389 15.458 cc 1 LIG -0.164533 - 19 C14 5.614 -0.548 16.478 cd 1 LIG 0.030066 - 20 N5 4.416 -1.078 16.329 nd 1 LIG -0.518071 - 21 C15 3.852 -0.400 15.322 cc 1 LIG 0.172587 - 22 C16 2.611 2.133 12.118 ca 1 LIG 0.111445 - 23 C17 3.541 2.629 11.180 ca 1 LIG -0.200853 - 24 C18 3.148 3.457 10.124 ca 1 LIG -0.191247 - 25 C19 1.804 3.809 10.021 ca 1 LIG 0.061492 - 26 C20 1.001 4.608 9.134 cc 1 LIG -0.012760 - 27 N6 -0.241 4.615 9.521 nd 1 LIG -0.403801 - 28 N7 -0.342 3.866 10.619 na 1 LIG -0.020592 - 29 C21 0.881 3.330 10.977 ca 1 LIG 0.071125 - 30 C22 1.248 2.484 12.037 ca 1 LIG -0.252951 - 31 C23 -0.490 -0.852 14.221 ca 1 LIG -0.211514 - 32 C24 -1.844 -1.103 14.095 ca 1 LIG -0.210030 - 33 H1 -5.465 -2.211 11.731 hc 1 LIG 0.025557 - 34 H2 -3.853 -2.832 11.762 hc 1 LIG 0.025557 - 35 H3 -5.611 -4.593 11.681 h1 1 LIG 0.013534 - 36 H4 -6.342 -4.033 13.167 h1 1 LIG 0.013534 - 37 H5 -3.441 -5.326 15.090 h1 1 LIG 0.010316 - 38 H6 -5.178 -5.479 15.189 h1 1 LIG 0.010316 - 39 H7 -4.142 -3.535 16.485 h1 1 LIG 0.042665 - 40 H8 -5.539 -3.226 15.624 h1 1 LIG 0.042665 - 41 H9 -4.193 -0.992 13.189 h1 1 LIG 0.040329 - 42 H10 -5.559 -1.607 13.932 h1 1 LIG 0.040329 - 43 H11 -2.145 -3.654 16.321 ha 1 LIG 0.140189 - 44 H12 0.242 -3.228 16.531 ha 1 LIG 0.156108 - 45 H13 2.046 -1.973 16.061 hn 1 LIG 0.359725 - 46 H14 5.149 1.954 13.319 h4 1 LIG 0.119781 - 47 H15 6.764 0.994 15.260 h4 1 LIG 0.146461 - 48 H16 6.264 -0.829 17.279 h4 1 LIG 0.145775 - 49 H17 4.578 2.352 11.262 ha 1 LIG 0.137547 - 50 H18 3.874 3.811 9.411 ha 1 LIG 0.142337 - 51 H19 1.314 5.154 8.267 h4 1 LIG 0.148737 - 52 H20 -1.225 3.757 11.077 hn 1 LIG 0.283543 - 53 H21 0.535 2.130 12.751 ha 1 LIG 0.158940 - 54 H22 -0.051 -0.069 13.650 ha 1 LIG 0.156108 - 55 H23 -2.420 -0.477 13.421 ha 1 LIG 0.140189 -@BOND - 1 1 2 1 - 2 1 7 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 35 1 - 7 2 36 1 - 8 3 4 1 - 9 4 5 1 - 10 4 37 1 - 11 4 38 1 - 12 5 6 1 - 13 5 39 1 - 14 5 40 1 - 15 6 7 1 - 16 6 8 1 - 17 7 41 1 - 18 7 42 1 - 19 8 9 2 - 20 8 32 1 - 21 9 10 1 - 22 9 43 1 - 23 10 11 2 - 24 10 44 1 - 25 11 12 1 - 26 11 31 1 - 27 12 13 1 - 28 12 45 1 - 29 13 14 2 - 30 13 21 1 - 31 14 15 1 - 32 15 16 2 - 33 15 22 1 - 34 16 17 1 - 35 16 46 1 - 36 17 18 1 - 37 17 21 1 - 38 18 19 2 - 39 18 47 1 - 40 19 20 1 - 41 19 48 1 - 42 20 21 2 - 43 22 23 2 - 44 22 30 1 - 45 23 24 1 - 46 23 49 1 - 47 24 25 2 - 48 24 50 1 - 49 25 26 1 - 50 25 29 1 - 51 26 27 2 - 52 26 51 1 - 53 27 28 1 - 54 28 29 1 - 55 28 52 1 - 56 29 30 2 - 57 30 53 1 - 58 31 32 2 - 59 31 54 1 - 60 32 55 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265036/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265036/vacuum_sybyl.mol2 deleted file mode 100644 index 1096887..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265036/vacuum_sybyl.mol2 +++ /dev/null @@ -1,124 +0,0 @@ -@MOLECULE -LIG -55 60 -SMALL -USER_CHARGES -@ATOM - 1 C1 -4.769 -2.785 12.343 C.aa 1 LIG -0.063571 - 2 C2 -5.385 -4.138 12.646 C.ab 1 LIG 0.228347 - 3 O1 -4.459 -4.973 13.342 O.ad 1 LIG -0.468557 - 4 C3 -4.377 -4.862 14.774 C.ae 1 LIG 0.218354 - 5 C4 -4.482 -3.475 15.448 C.af 1 LIG 0.047406 - 6 N1 -3.893 -2.326 14.770 N.ah 1 LIG -0.380986 - 7 C5 -4.574 -1.936 13.565 C.ai 1 LIG 0.080984 - 8 C6 -2.484 -2.110 14.852 C.aj 1 LIG 0.260594 - 9 C7 -1.694 -2.876 15.725 C.ak 1 LIG -0.210030 - 10 C8 -0.339 -2.634 15.847 C.an 1 LIG -0.211514 - 11 C9 0.263 -1.617 15.114 C.ao 1 LIG 0.268045 - 12 N2 1.645 -1.393 15.352 N.ap 1 LIG -0.570986 - 13 C10 2.547 -0.449 14.777 C.aq 1 LIG 0.445397 - 14 N3 2.162 0.381 13.770 N.av 1 LIG -0.557728 - 15 C11 3.091 1.236 13.237 C.aw 1 LIG 0.211406 - 16 C12 4.397 1.283 13.697 C.ax 1 LIG -0.118942 - 17 N4 4.732 0.498 14.755 N.ay 1 LIG 0.061175 - 18 C13 5.900 0.389 15.458 C.az 1 LIG -0.164533 - 19 C14 5.614 -0.548 16.478 C.bb 1 LIG 0.030066 - 20 N5 4.416 -1.078 16.329 N.bc 1 LIG -0.518071 - 21 C15 3.852 -0.400 15.322 C.bd 1 LIG 0.172587 - 22 C16 2.611 2.133 12.118 C.bf 1 LIG 0.111445 - 23 C17 3.541 2.629 11.180 C.bg 1 LIG -0.200853 - 24 C18 3.148 3.457 10.124 C.bh 1 LIG -0.191247 - 25 C19 1.804 3.809 10.021 C.bj 1 LIG 0.061492 - 26 C20 1.001 4.608 9.134 C.bk 1 LIG -0.012760 - 27 N6 -0.241 4.615 9.521 N.bl 1 LIG -0.403801 - 28 N7 -0.342 3.866 10.619 N.bm 1 LIG -0.020592 - 29 C21 0.881 3.330 10.977 C.bn 1 LIG 0.071125 - 30 C22 1.248 2.484 12.037 C.bo 1 LIG -0.252951 - 31 C23 -0.490 -0.852 14.221 C.bp 1 LIG -0.211514 - 32 C24 -1.844 -1.103 14.095 C.bq 1 LIG -0.210030 - 33 H1 -5.465 -2.211 11.731 H.bs 1 LIG 0.025557 - 34 H2 -3.853 -2.832 11.762 H.bt 1 LIG 0.025557 - 35 H3 -5.611 -4.593 11.681 H.bu 1 LIG 0.013534 - 36 H4 -6.342 -4.033 13.167 H.bv 1 LIG 0.013534 - 37 H5 -3.441 -5.326 15.090 H.bw 1 LIG 0.010316 - 38 H6 -5.178 -5.479 15.189 H.bx 1 LIG 0.010316 - 39 H7 -4.142 -3.535 16.485 H.by 1 LIG 0.042665 - 40 H8 -5.539 -3.226 15.624 H.bz 1 LIG 0.042665 - 41 H9 -4.193 -0.992 13.189 H.cb 1 LIG 0.040329 - 42 H10 -5.559 -1.607 13.932 H.ci 1 LIG 0.040329 - 43 H11 -2.145 -3.654 16.321 H.cj 1 LIG 0.140189 - 44 H12 0.242 -3.228 16.531 H.ck 1 LIG 0.156108 - 45 H13 2.046 -1.973 16.061 H.cm 1 LIG 0.359725 - 46 H14 5.149 1.954 13.319 H.cn 1 LIG 0.119781 - 47 H15 6.764 0.994 15.260 H.ct 1 LIG 0.146461 - 48 H16 6.264 -0.829 17.279 H.cw 1 LIG 0.145775 - 49 H17 4.578 2.352 11.262 H.da 1 LIG 0.137547 - 50 H18 3.874 3.811 9.411 H.db 1 LIG 0.142337 - 51 H19 1.314 5.154 8.267 H.dc 1 LIG 0.148737 - 52 H20 -1.225 3.757 11.077 H.dd 1 LIG 0.283543 - 53 H21 0.535 2.130 12.751 H.de 1 LIG 0.158940 - 54 H22 -0.051 -0.069 13.650 H.df 1 LIG 0.156108 - 55 H23 -2.420 -0.477 13.421 H.dg 1 LIG 0.140189 -@BOND - 1 1 2 1 - 2 1 7 1 - 3 1 33 1 - 4 1 34 1 - 5 2 3 1 - 6 2 35 1 - 7 2 36 1 - 8 3 4 1 - 9 4 5 1 - 10 4 37 1 - 11 4 38 1 - 12 5 6 1 - 13 5 39 1 - 14 5 40 1 - 15 6 7 1 - 16 6 8 1 - 17 7 41 1 - 18 7 42 1 - 19 8 9 2 - 20 8 32 1 - 21 9 10 1 - 22 9 43 1 - 23 10 11 2 - 24 10 44 1 - 25 11 12 1 - 26 11 31 1 - 27 12 13 1 - 28 12 45 1 - 29 13 14 2 - 30 13 21 1 - 31 14 15 1 - 32 15 16 2 - 33 15 22 1 - 34 16 17 1 - 35 16 46 1 - 36 17 18 1 - 37 17 21 1 - 38 18 19 2 - 39 18 47 1 - 40 19 20 1 - 41 19 48 1 - 42 20 21 2 - 43 22 23 2 - 44 22 30 1 - 45 23 24 1 - 46 23 49 1 - 47 24 25 2 - 48 24 50 1 - 49 25 26 1 - 50 25 29 1 - 51 26 27 2 - 52 26 51 1 - 53 27 28 1 - 54 28 29 1 - 55 28 52 1 - 56 29 30 2 - 57 30 53 1 - 58 31 32 2 - 59 31 54 1 - 60 32 55 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265037/L1.frcmod b/atm/syk/input/forcefield/CHEMBL3265037/L1.frcmod deleted file mode 100644 index abcc0f0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/L1.frcmod +++ /dev/null @@ -1,462 +0,0 @@ -Force Field parameters of KESHFIRTFRBXCQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 14.007 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 12.011 -bo 12.011 -bp 15.999 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bw 395.700 1.086 -af-ah 347.100 1.386 -af-bj 378.600 1.398 -ah-ai 363.500 1.373 -ah-bx 529.500 1.012 -ai-aj 450.700 1.317 -ai-aw 340.200 1.428 -aj-ak 369.100 1.369 -ak-an 416.100 1.373 -ak-ax 308.200 1.456 -an-ao 354.500 1.380 -an-by 403.900 1.082 -ao-ap 354.500 1.380 -ao-aw 354.500 1.380 -ap-aq 416.100 1.373 -ap-bz 403.900 1.082 -aq-av 369.100 1.369 -aq-cb 403.900 1.082 -av-aw 450.700 1.317 -ax-ay 378.600 1.398 -ax-bh 378.600 1.398 -ay-az 378.600 1.398 -ay-ci 395.700 1.086 -az-bb 378.600 1.398 -az-cj 395.700 1.086 -bb-bc 308.200 1.456 -bb-bg 378.600 1.398 -bc-bd 450.700 1.317 -bc-ck 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 349.500 1.384 -bf-cm 535.100 1.010 -bg-bh 378.600 1.398 -bh-cn 395.700 1.086 -bj-bk 378.600 1.398 -bj-ct 395.700 1.086 -bk-bl 378.600 1.398 -bk-cw 395.700 1.086 -bl-bm 347.100 1.386 -bm-bn 261.800 1.464 -bm-bs 261.800 1.464 -bn-bo 232.500 1.538 -bn-da 375.900 1.097 -bn-db 375.900 1.097 -bo-bp 284.800 1.432 -bo-dc 375.900 1.097 -bo-dd 375.900 1.097 -bp-bq 284.800 1.432 -bq-bs 232.500 1.538 -bq-de 375.900 1.097 -bq-df 375.900 1.097 -bs-dg 375.900 1.097 -bs-dh 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bt 62.400 109.780 -ab-aa-bu 62.400 109.780 -ab-aa-bv 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bw 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 86.200 120.950 -ae-ad-bl 68.800 120.020 -ae-af-ah 86.200 120.950 -ae-af-bj 68.800 120.020 -af-ae-bw 48.700 119.880 -af-ah-ai 64.900 129.800 -af-ah-bx 48.800 116.070 -af-bj-bk 68.800 120.020 -af-bj-ct 48.700 119.880 -ah-af-bj 86.200 120.950 -ah-ai-aj 111.700 120.650 -ah-ai-aw 86.000 119.720 -ai-ah-bx 49.300 115.630 -ai-aj-ak 73.900 105.490 -ai-aw-ao 86.500 117.770 -ai-aw-av 90.300 112.560 -aj-ai-aw 90.300 112.560 -aj-ak-an 91.100 111.650 -aj-ak-ax 84.900 120.590 -ak-an-ao 92.700 106.990 -ak-an-by 47.800 128.480 -ak-ax-ay 67.100 120.790 -ak-ax-bh 67.100 120.790 -an-ak-ax 69.800 113.510 -an-ao-ap 70.500 109.900 -an-ao-aw 70.500 109.900 -ao-an-by 61.500 120.530 -ao-ap-aq 92.700 106.990 -ao-ap-bz 61.500 120.530 -ao-aw-av 115.500 112.220 -ap-ao-aw 70.500 109.900 -ap-aq-av 91.100 111.650 -ap-aq-cb 47.800 128.480 -aq-ap-bz 47.800 128.480 -aq-av-aw 73.900 105.490 -av-aq-cb 61.700 121.140 -ax-ay-az 68.800 120.020 -ax-ay-ci 48.700 119.880 -ax-bh-bg 68.800 120.020 -ax-bh-cn 48.700 119.880 -ay-ax-bh 68.800 120.020 -ay-az-bb 68.800 120.020 -ay-az-cj 48.700 119.880 -az-ay-ci 48.700 119.880 -az-bb-bc 67.100 120.790 -az-bb-bg 68.800 120.020 -bb-az-cj 48.700 119.880 -bb-bc-bd 85.300 123.240 -bb-bc-ck 45.400 129.250 -bb-bg-bf 87.200 118.340 -bb-bg-bh 68.800 120.020 -bc-bb-bg 67.100 120.790 -bc-bd-bf 93.800 103.820 -bd-bc-ck 64.300 118.470 -bd-bf-bg 85.900 117.850 -bd-bf-cm 61.400 119.550 -bf-bg-bh 87.200 118.340 -bg-bf-cm 47.000 125.540 -bg-bh-cn 48.700 119.880 -bj-bk-bl 68.800 120.020 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SCNB=2.0 -ay-ax-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ck 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bf-cm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ck 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bb-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bb-bc-ck 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-af-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-af-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-da 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-bq 1 0.000000 180.000 2.0 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0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bw 1.100000 180.000 2.0 -ae-ah-af-bj 1.100000 180.000 2.0 -ah-aj-ai-aw 1.100000 180.000 2.0 -aj-an-ak-ax 1.100000 180.000 2.0 -ak-ao-an-by 1.100000 180.000 2.0 -an-ap-ao-aw 1.100000 180.000 2.0 -ao-aq-ap-bz 1.100000 180.000 2.0 -ap-av-aq-cb 1.100000 180.000 2.0 -ai-ao-aw-av 1.100000 180.000 2.0 -ak-ay-ax-bh 1.100000 180.000 2.0 -ax-az-ay-ci 1.100000 180.000 2.0 -ay-bb-az-cj 1.100000 180.000 2.0 -az-bc-bb-bg 1.100000 180.000 2.0 -bb-bd-bc-ck 1.100000 180.000 2.0 -bd-bg-bf-cm 1.100000 180.000 2.0 -bb-bf-bg-bh 1.100000 180.000 2.0 -ax-bg-bh-cn 1.100000 180.000 2.0 -af-bk-bj-ct 1.100000 180.000 2.0 -bj-bl-bk-cw 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.84027 0.15450 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.79919 0.20420 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.79032 0.21500 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.77130 0.07260 -bq 1.90689 0.10780 -bs 1.90689 0.10780 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 0.62100 0.01000 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.42350 0.01610 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265037/L1.mol2 b/atm/syk/input/forcefield/CHEMBL3265037/L1.mol2 deleted file mode 100644 index 6718eba..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/L1.mol2 +++ /dev/null @@ -1,126 +0,0 @@ -@MOLECULE -L1 -56 61 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.174 0.694 12.386 aa 1 L1 0.064715 - 2 O1 -2.702 -0.347 13.182 ab 1 L1 -0.368254 - 3 C2 -1.910 -1.098 14.038 ad 1 L1 0.197894 - 4 C3 -0.531 -0.829 14.180 ae 1 L1 -0.298669 - 5 C4 0.235 -1.583 15.095 af 1 L1 0.270589 - 6 N1 1.612 -1.360 15.336 ah 1 L1 -0.567739 - 7 C5 2.532 -0.437 14.777 ai 1 L1 0.445536 - 8 N2 2.160 0.394 13.755 aj 1 L1 -0.557143 - 9 C6 3.094 1.240 13.224 ak 1 L1 0.210889 - 10 C7 4.404 1.283 13.694 an 1 L1 -0.119362 - 11 N3 4.739 0.495 14.756 ao 1 L1 0.061917 - 12 C8 5.897 0.391 15.482 ap 1 L1 -0.164239 - 13 C9 5.600 -0.542 16.512 aq 1 L1 0.030615 - 14 N4 4.386 -1.049 16.360 av 1 L1 -0.515818 - 15 C10 3.836 -0.386 15.327 aw 1 L1 0.172631 - 16 C11 2.623 2.154 12.121 ax 1 L1 0.112295 - 17 C12 3.540 2.641 11.164 ay 1 L1 -0.193913 - 18 C13 3.154 3.463 10.105 az 1 L1 -0.192546 - 19 C14 1.809 3.820 10.013 bb 1 L1 0.062107 - 20 C15 0.998 4.605 9.118 bc 1 L1 -0.012588 - 21 N5 -0.242 4.609 9.522 bd 1 L1 -0.401760 - 22 N6 -0.330 3.883 10.637 bf 1 L1 -0.021653 - 23 C16 0.884 3.350 10.996 bg 1 L1 0.070990 - 24 C17 1.262 2.516 12.059 bh 1 L1 -0.262991 - 25 C18 -0.378 -2.589 15.834 bj 1 L1 -0.221675 - 26 C19 -1.734 -2.831 15.717 bk 1 L1 -0.208327 - 27 C20 -2.512 -2.098 14.826 bl 1 L1 0.194443 - 28 N7 -3.874 -2.347 14.745 bm 1 L1 -0.377475 - 29 C21 -4.649 -2.380 13.495 bn 1 L1 0.044002 - 30 C22 -5.403 -3.725 13.361 bo 1 L1 0.216619 - 31 O2 -6.220 -3.950 14.506 bp 1 L1 -0.472500 - 32 C23 -5.473 -4.005 15.718 bq 1 L1 0.216619 - 33 C24 -4.701 -2.706 15.898 bs 1 L1 0.044002 - 34 H1 -2.990 1.136 11.809 bt 1 L1 0.055414 - 35 H2 -1.443 0.291 11.687 bu 1 L1 0.055414 - 36 H3 -1.736 1.479 13.004 bv 1 L1 0.055414 - 37 H4 -0.089 -0.041 13.608 bw 1 L1 0.188887 - 38 H5 2.003 -1.948 16.062 bx 1 L1 0.362995 - 39 H6 5.162 1.952 13.319 by 1 L1 0.117650 - 40 H7 6.777 0.983 15.275 bz 1 L1 0.147233 - 41 H8 6.244 -0.835 17.327 cb 1 L1 0.147573 - 42 H9 4.574 2.351 11.235 ci 1 L1 0.156241 - 43 H10 3.878 3.804 9.373 cj 1 L1 0.144131 - 44 H11 1.304 5.137 8.233 ck 1 L1 0.150854 - 45 H12 -1.215 3.775 11.107 cm 1 L1 0.283054 - 46 H13 0.553 2.168 12.800 cn 1 L1 0.135458 - 47 H14 0.209 -3.180 16.524 ct 1 L1 0.139304 - 48 H15 -2.189 -3.612 16.310 cw 1 L1 0.153795 - 49 H16 -5.385 -1.603 13.470 da 1 L1 0.049474 - 50 H17 -4.000 -2.276 12.622 db 1 L1 0.049474 - 51 H18 -6.032 -3.726 12.472 dc 1 L1 0.012368 - 52 H19 -4.691 -4.548 13.257 dd 1 L1 0.012368 - 53 H20 -6.131 -4.156 16.575 de 1 L1 0.012368 - 54 H21 -4.749 -4.819 15.693 df 1 L1 0.012368 - 55 H22 -5.388 -1.871 16.063 dg 1 L1 0.049474 - 56 H23 -4.107 -2.716 16.811 dh 1 L1 0.049474 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 37 1 - 10 5 6 1 - 11 5 25 2 - 12 6 7 1 - 13 6 38 1 - 14 7 8 2 - 15 7 15 1 - 16 8 9 1 - 17 9 10 2 - 18 9 16 1 - 19 10 11 1 - 20 10 39 1 - 21 11 12 1 - 22 11 15 1 - 23 12 13 2 - 24 12 40 1 - 25 13 14 1 - 26 13 41 1 - 27 14 15 2 - 28 16 17 2 - 29 16 24 1 - 30 17 18 1 - 31 17 42 1 - 32 18 19 2 - 33 18 43 1 - 34 19 20 1 - 35 19 23 1 - 36 20 21 2 - 37 20 44 1 - 38 21 22 1 - 39 22 23 1 - 40 22 45 1 - 41 23 24 2 - 42 24 46 1 - 43 25 26 1 - 44 25 47 1 - 45 26 27 2 - 46 26 48 1 - 47 27 28 1 - 48 28 29 1 - 49 28 33 1 - 50 29 30 1 - 51 29 49 1 - 52 29 50 1 - 53 30 31 1 - 54 30 51 1 - 55 30 52 1 - 56 31 32 1 - 57 32 33 1 - 58 32 53 1 - 59 32 54 1 - 60 33 55 1 - 61 33 56 1 -@SUBSTRUCTURE - 1 L1 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265037/L2.frcmod b/atm/syk/input/forcefield/CHEMBL3265037/L2.frcmod deleted file mode 100644 index abcc0f0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/L2.frcmod +++ /dev/null @@ -1,462 +0,0 @@ -Force Field parameters of KESHFIRTFRBXCQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 14.007 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 12.011 -bo 12.011 -bp 15.999 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bw 395.700 1.086 -af-ah 347.100 1.386 -af-bj 378.600 1.398 -ah-ai 363.500 1.373 -ah-bx 529.500 1.012 -ai-aj 450.700 1.317 -ai-aw 340.200 1.428 -aj-ak 369.100 1.369 -ak-an 416.100 1.373 -ak-ax 308.200 1.456 -an-ao 354.500 1.380 -an-by 403.900 1.082 -ao-ap 354.500 1.380 -ao-aw 354.500 1.380 -ap-aq 416.100 1.373 -ap-bz 403.900 1.082 -aq-av 369.100 1.369 -aq-cb 403.900 1.082 -av-aw 450.700 1.317 -ax-ay 378.600 1.398 -ax-bh 378.600 1.398 -ay-az 378.600 1.398 -ay-ci 395.700 1.086 -az-bb 378.600 1.398 -az-cj 395.700 1.086 -bb-bc 308.200 1.456 -bb-bg 378.600 1.398 -bc-bd 450.700 1.317 -bc-ck 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 349.500 1.384 -bf-cm 535.100 1.010 -bg-bh 378.600 1.398 -bh-cn 395.700 1.086 -bj-bk 378.600 1.398 -bj-ct 395.700 1.086 -bk-bl 378.600 1.398 -bk-cw 395.700 1.086 -bl-bm 347.100 1.386 -bm-bn 261.800 1.464 -bm-bs 261.800 1.464 -bn-bo 232.500 1.538 -bn-da 375.900 1.097 -bn-db 375.900 1.097 -bo-bp 284.800 1.432 -bo-dc 375.900 1.097 -bo-dd 375.900 1.097 -bp-bq 284.800 1.432 -bq-bs 232.500 1.538 -bq-de 375.900 1.097 -bq-df 375.900 1.097 -bs-dg 375.900 1.097 -bs-dh 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bt 62.400 109.780 -ab-aa-bu 62.400 109.780 -ab-aa-bv 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bw 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 86.200 120.950 -ae-ad-bl 68.800 120.020 -ae-af-ah 86.200 120.950 -ae-af-bj 68.800 120.020 -af-ae-bw 48.700 119.880 -af-ah-ai 64.900 129.800 -af-ah-bx 48.800 116.070 -af-bj-bk 68.800 120.020 -af-bj-ct 48.700 119.880 -ah-af-bj 86.200 120.950 -ah-ai-aj 111.700 120.650 -ah-ai-aw 86.000 119.720 -ai-ah-bx 49.300 115.630 -ai-aj-ak 73.900 105.490 -ai-aw-ao 86.500 117.770 -ai-aw-av 90.300 112.560 -aj-ai-aw 90.300 112.560 -aj-ak-an 91.100 111.650 -aj-ak-ax 84.900 120.590 -ak-an-ao 92.700 106.990 -ak-an-by 47.800 128.480 -ak-ax-ay 67.100 120.790 -ak-ax-bh 67.100 120.790 -an-ak-ax 69.800 113.510 -an-ao-ap 70.500 109.900 -an-ao-aw 70.500 109.900 -ao-an-by 61.500 120.530 -ao-ap-aq 92.700 106.990 -ao-ap-bz 61.500 120.530 -ao-aw-av 115.500 112.220 -ap-ao-aw 70.500 109.900 -ap-aq-av 91.100 111.650 -ap-aq-cb 47.800 128.480 -aq-ap-bz 47.800 128.480 -aq-av-aw 73.900 105.490 -av-aq-cb 61.700 121.140 -ax-ay-az 68.800 120.020 -ax-ay-ci 48.700 119.880 -ax-bh-bg 68.800 120.020 -ax-bh-cn 48.700 119.880 -ay-ax-bh 68.800 120.020 -ay-az-bb 68.800 120.020 -ay-az-cj 48.700 119.880 -az-ay-ci 48.700 119.880 -az-bb-bc 67.100 120.790 -az-bb-bg 68.800 120.020 -bb-az-cj 48.700 119.880 -bb-bc-bd 85.300 123.240 -bb-bc-ck 45.400 129.250 -bb-bg-bf 87.200 118.340 -bb-bg-bh 68.800 120.020 -bc-bb-bg 67.100 120.790 -bc-bd-bf 93.800 103.820 -bd-bc-ck 64.300 118.470 -bd-bf-bg 85.900 117.850 -bd-bf-cm 61.400 119.550 -bf-bg-bh 87.200 118.340 -bg-bf-cm 47.000 125.540 -bg-bh-cn 48.700 119.880 -bj-bk-bl 68.800 120.020 -bj-bk-cw 48.700 119.880 -bk-bj-ct 48.700 119.880 -bk-bl-bm 86.200 120.950 -bl-bk-cw 48.700 119.880 -bl-bm-bn 65.200 119.980 -bl-bm-bs 65.200 119.980 -bm-bn-bo 83.500 110.460 -bm-bn-da 61.200 109.790 -bm-bn-db 61.200 109.790 -bm-bs-bq 83.500 110.460 -bm-bs-dg 61.200 109.790 -bm-bs-dh 61.200 109.790 -bn-bm-bs 65.100 114.510 -bn-bo-bp 85.300 107.970 -bn-bo-dc 46.900 109.560 -bn-bo-dd 46.900 109.560 -bo-bn-da 46.900 109.560 -bo-bn-db 46.900 109.560 -bo-bp-bq 66.300 112.480 -bp-bo-dc 62.400 109.780 -bp-bo-dd 62.400 109.780 -bp-bq-bs 85.300 107.970 -bp-bq-de 62.400 109.780 -bp-bq-df 62.400 109.780 -bq-bs-dg 46.900 109.560 -bq-bs-dh 46.900 109.560 -bs-bq-de 46.900 109.560 -bs-bq-df 46.900 109.560 -bt-aa-bu 38.800 108.460 -bt-aa-bv 38.800 108.460 -bu-aa-bv 38.800 108.460 -da-bn-db 38.800 108.460 -dc-bo-dd 38.800 108.460 -de-bq-df 38.800 108.460 -dg-bs-dh 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bj-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aw-ao 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aw-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aw-ao-an 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aw-ao-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aw-av-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-aw-ao 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-aw-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ax-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ax-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ax-ay 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ax-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aw-av-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ai-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ao-an-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ao-ap-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ak-an-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bh-bg-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bh-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ck 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bf-cm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ck 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bb-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bb-bc-ck 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-af-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-af-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-da 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-dg 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-dh 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bs-bq-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bs-bq-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bs-bq-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bs-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bs-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bs-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-bs 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-bs 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-de 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-df 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-da 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-dg 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-dh 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dc 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dd 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bm-bn-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bm-bn-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ap-aq-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ay-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bj-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bn-bo-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bq-bs-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bq-bs-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-bq-bs-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-bq-bs-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bw 1.100000 180.000 2.0 -ae-ah-af-bj 1.100000 180.000 2.0 -ah-aj-ai-aw 1.100000 180.000 2.0 -aj-an-ak-ax 1.100000 180.000 2.0 -ak-ao-an-by 1.100000 180.000 2.0 -an-ap-ao-aw 1.100000 180.000 2.0 -ao-aq-ap-bz 1.100000 180.000 2.0 -ap-av-aq-cb 1.100000 180.000 2.0 -ai-ao-aw-av 1.100000 180.000 2.0 -ak-ay-ax-bh 1.100000 180.000 2.0 -ax-az-ay-ci 1.100000 180.000 2.0 -ay-bb-az-cj 1.100000 180.000 2.0 -az-bc-bb-bg 1.100000 180.000 2.0 -bb-bd-bc-ck 1.100000 180.000 2.0 -bd-bg-bf-cm 1.100000 180.000 2.0 -bb-bf-bg-bh 1.100000 180.000 2.0 -ax-bg-bh-cn 1.100000 180.000 2.0 -af-bk-bj-ct 1.100000 180.000 2.0 -bj-bl-bk-cw 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.84027 0.15450 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.79919 0.20420 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.79032 0.21500 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.77130 0.07260 -bq 1.90689 0.10780 -bs 1.90689 0.10780 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 0.62100 0.01000 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.42350 0.01610 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265037/L2.mol2 b/atm/syk/input/forcefield/CHEMBL3265037/L2.mol2 deleted file mode 100644 index d7fae1d..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/L2.mol2 +++ /dev/null @@ -1,126 +0,0 @@ -@MOLECULE -L2 -56 61 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.174 0.694 12.386 aa 1 L2 0.064715 - 2 O1 -2.702 -0.347 13.182 ab 1 L2 -0.368254 - 3 C2 -1.910 -1.098 14.038 ad 1 L2 0.197894 - 4 C3 -0.531 -0.829 14.180 ae 1 L2 -0.298669 - 5 C4 0.235 -1.583 15.095 af 1 L2 0.270589 - 6 N1 1.612 -1.360 15.336 ah 1 L2 -0.567739 - 7 C5 2.532 -0.437 14.777 ai 1 L2 0.445536 - 8 N2 2.160 0.394 13.755 aj 1 L2 -0.557143 - 9 C6 3.094 1.240 13.224 ak 1 L2 0.210889 - 10 C7 4.404 1.283 13.694 an 1 L2 -0.119362 - 11 N3 4.739 0.495 14.756 ao 1 L2 0.061917 - 12 C8 5.897 0.391 15.482 ap 1 L2 -0.164239 - 13 C9 5.600 -0.542 16.512 aq 1 L2 0.030615 - 14 N4 4.386 -1.049 16.360 av 1 L2 -0.515818 - 15 C10 3.836 -0.386 15.327 aw 1 L2 0.172631 - 16 C11 2.623 2.154 12.121 ax 1 L2 0.112295 - 17 C12 3.540 2.641 11.164 ay 1 L2 -0.193913 - 18 C13 3.154 3.463 10.105 az 1 L2 -0.192546 - 19 C14 1.809 3.820 10.013 bb 1 L2 0.062107 - 20 C15 0.998 4.605 9.118 bc 1 L2 -0.012588 - 21 N5 -0.242 4.609 9.522 bd 1 L2 -0.401760 - 22 N6 -0.330 3.883 10.637 bf 1 L2 -0.021653 - 23 C16 0.884 3.350 10.996 bg 1 L2 0.070990 - 24 C17 1.262 2.516 12.059 bh 1 L2 -0.262991 - 25 C18 -0.378 -2.589 15.834 bj 1 L2 -0.221675 - 26 C19 -1.734 -2.831 15.717 bk 1 L2 -0.208327 - 27 C20 -2.512 -2.098 14.826 bl 1 L2 0.194443 - 28 N7 -3.874 -2.347 14.745 bm 1 L2 -0.377475 - 29 C21 -4.649 -2.380 13.495 bn 1 L2 0.044002 - 30 C22 -5.403 -3.725 13.361 bo 1 L2 0.216619 - 31 O2 -6.220 -3.950 14.506 bp 1 L2 -0.472500 - 32 C23 -5.473 -4.005 15.718 bq 1 L2 0.216619 - 33 C24 -4.701 -2.706 15.898 bs 1 L2 0.044002 - 34 H1 -2.990 1.136 11.809 bt 1 L2 0.055414 - 35 H2 -1.443 0.291 11.687 bu 1 L2 0.055414 - 36 H3 -1.736 1.479 13.004 bv 1 L2 0.055414 - 37 H4 -0.089 -0.041 13.608 bw 1 L2 0.188887 - 38 H5 2.003 -1.948 16.062 bx 1 L2 0.362995 - 39 H6 5.162 1.952 13.319 by 1 L2 0.117650 - 40 H7 6.777 0.983 15.275 bz 1 L2 0.147233 - 41 H8 6.244 -0.835 17.327 cb 1 L2 0.147573 - 42 H9 4.574 2.351 11.235 ci 1 L2 0.156241 - 43 H10 3.878 3.804 9.373 cj 1 L2 0.144131 - 44 H11 1.304 5.137 8.233 ck 1 L2 0.150854 - 45 H12 -1.215 3.775 11.107 cm 1 L2 0.283054 - 46 H13 0.553 2.168 12.800 cn 1 L2 0.135458 - 47 H14 0.209 -3.180 16.524 ct 1 L2 0.139304 - 48 H15 -2.189 -3.612 16.310 cw 1 L2 0.153795 - 49 H16 -5.385 -1.603 13.470 da 1 L2 0.049474 - 50 H17 -4.000 -2.276 12.622 db 1 L2 0.049474 - 51 H18 -6.032 -3.726 12.472 dc 1 L2 0.012368 - 52 H19 -4.691 -4.548 13.257 dd 1 L2 0.012368 - 53 H20 -6.131 -4.156 16.575 de 1 L2 0.012368 - 54 H21 -4.749 -4.819 15.693 df 1 L2 0.012368 - 55 H22 -5.388 -1.871 16.063 dg 1 L2 0.049474 - 56 H23 -4.107 -2.716 16.811 dh 1 L2 0.049474 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 37 1 - 10 5 6 1 - 11 5 25 2 - 12 6 7 1 - 13 6 38 1 - 14 7 8 2 - 15 7 15 1 - 16 8 9 1 - 17 9 10 2 - 18 9 16 1 - 19 10 11 1 - 20 10 39 1 - 21 11 12 1 - 22 11 15 1 - 23 12 13 2 - 24 12 40 1 - 25 13 14 1 - 26 13 41 1 - 27 14 15 2 - 28 16 17 2 - 29 16 24 1 - 30 17 18 1 - 31 17 42 1 - 32 18 19 2 - 33 18 43 1 - 34 19 20 1 - 35 19 23 1 - 36 20 21 2 - 37 20 44 1 - 38 21 22 1 - 39 22 23 1 - 40 22 45 1 - 41 23 24 2 - 42 24 46 1 - 43 25 26 1 - 44 25 47 1 - 45 26 27 2 - 46 26 48 1 - 47 27 28 1 - 48 28 29 1 - 49 28 33 1 - 50 29 30 1 - 51 29 49 1 - 52 29 50 1 - 53 30 31 1 - 54 30 51 1 - 55 30 52 1 - 56 31 32 1 - 57 32 33 1 - 58 32 53 1 - 59 32 54 1 - 60 33 55 1 - 61 33 56 1 -@SUBSTRUCTURE - 1 L2 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265037/leaprc_header b/atm/syk/input/forcefield/CHEMBL3265037/leaprc_header deleted file mode 100644 index 2ad24da..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/leaprc_header +++ /dev/null @@ -1,59 +0,0 @@ -addAtomTypes { - { "aa" "C" "sp3" } - { "ab" "O" "sp3" } - { "ad" "C" "sp2" } - { "ae" "C" "sp2" } - { "af" "C" "sp2" } - { "ah" "N" "sp3" } - { "ai" "C" "sp2" } - { "aj" "N" "sp2" } - { "ak" "C" "sp2" } - { "an" "C" "sp2" } - { "ao" "N" "sp3" } - { "ap" "C" "sp2" } - { "aq" "C" "sp2" } - { "av" "N" "sp2" } - { "aw" "C" "sp2" } - { "ax" "C" "sp2" } - { "ay" "C" "sp2" } - { "az" "C" "sp2" } - { "bb" "C" "sp2" } - { "bc" "C" "sp2" } - { "bd" "N" "sp2" } - { "bf" "N" "sp3" } - { "bg" "C" "sp2" } - { "bh" "C" "sp2" } - { "bj" "C" "sp2" } - { "bk" "C" "sp2" } - { "bl" "C" "sp2" } - { "bm" "N" "sp3" } - { "bn" "C" "sp3" } - { "bo" "C" "sp3" } - { "bp" "O" "sp3" } - { "bq" "C" "sp3" } - { "bs" "C" "sp3" } - { "bt" "H" "sp3" } - { "bu" "H" "sp3" } - { "bv" "H" "sp3" } - { "bw" "H" "sp3" } - { "bx" "H" "sp3" } - { "by" "H" "sp3" } - { "bz" "H" "sp3" } - { "cb" "H" "sp3" } - { "ci" "H" "sp3" } - { "cj" "H" "sp3" } - { "ck" "H" "sp3" } - { "cm" "H" "sp3" } - { "cn" "H" "sp3" } - { "ct" "H" "sp3" } - { "cw" "H" "sp3" } - { "da" "H" "sp3" } - { "db" "H" "sp3" } - { "dc" "H" "sp3" } - { "dd" "H" "sp3" } - { "de" "H" "sp3" } - { "df" "H" "sp3" } - { "dg" "H" "sp3" } - { "dh" "H" "sp3" } -} - diff --git a/atm/syk/input/forcefield/CHEMBL3265037/ligand.ac b/atm/syk/input/forcefield/CHEMBL3265037/ligand.ac deleted file mode 100644 index 93d05d6..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/ligand.ac +++ /dev/null @@ -1,119 +0,0 @@ -CHARGE 0.00 ( 0 ) -Formula: H23 C24 N7 O2 -ATOM 1 C1 MOL 1 -2.174 0.694 12.386 0.000000 c3 -ATOM 2 O1 MOL 1 -2.702 -0.347 13.182 0.000000 os -ATOM 3 C2 MOL 1 -1.910 -1.098 14.038 0.000000 ca -ATOM 4 C3 MOL 1 -0.531 -0.829 14.180 0.000000 ca -ATOM 5 C4 MOL 1 0.235 -1.583 15.095 0.000000 ca -ATOM 6 N1 MOL 1 1.612 -1.360 15.336 0.000000 nu -ATOM 7 C5 MOL 1 2.532 -0.437 14.777 0.000000 cc -ATOM 8 N2 MOL 1 2.160 0.394 13.755 0.000000 nd -ATOM 9 C6 MOL 1 3.094 1.240 13.224 0.000000 cd -ATOM 10 C7 MOL 1 4.404 1.283 13.694 0.000000 cc -ATOM 11 N3 MOL 1 4.739 0.495 14.756 0.000000 na -ATOM 12 C8 MOL 1 5.897 0.391 15.482 0.000000 cc -ATOM 13 C9 MOL 1 5.600 -0.542 16.512 0.000000 cd -ATOM 14 N4 MOL 1 4.386 -1.049 16.360 0.000000 nd -ATOM 15 C10 MOL 1 3.836 -0.386 15.327 0.000000 cc -ATOM 16 C11 MOL 1 2.623 2.154 12.121 0.000000 ca -ATOM 17 C12 MOL 1 3.540 2.641 11.164 0.000000 ca -ATOM 18 C13 MOL 1 3.154 3.463 10.105 0.000000 ca -ATOM 19 C14 MOL 1 1.809 3.820 10.013 0.000000 ca -ATOM 20 C15 MOL 1 0.998 4.605 9.118 0.000000 cc -ATOM 21 N5 MOL 1 -0.242 4.609 9.522 0.000000 nd -ATOM 22 N6 MOL 1 -0.330 3.883 10.637 0.000000 na -ATOM 23 C16 MOL 1 0.884 3.350 10.996 0.000000 ca -ATOM 24 C17 MOL 1 1.262 2.516 12.059 0.000000 ca -ATOM 25 C18 MOL 1 -0.378 -2.589 15.834 0.000000 ca -ATOM 26 C19 MOL 1 -1.734 -2.831 15.717 0.000000 ca -ATOM 27 C20 MOL 1 -2.512 -2.098 14.826 0.000000 ca -ATOM 28 N7 MOL 1 -3.874 -2.347 14.745 0.000000 nh -ATOM 29 C21 MOL 1 -4.649 -2.380 13.495 0.000000 c3 -ATOM 30 C22 MOL 1 -5.403 -3.725 13.361 0.000000 c3 -ATOM 31 O2 MOL 1 -6.220 -3.950 14.506 0.000000 os -ATOM 32 C23 MOL 1 -5.473 -4.005 15.718 0.000000 c3 -ATOM 33 C24 MOL 1 -4.701 -2.706 15.898 0.000000 c3 -ATOM 34 H1 MOL 1 -2.990 1.136 11.809 0.000000 h1 -ATOM 35 H2 MOL 1 -1.443 0.291 11.687 0.000000 h1 -ATOM 36 H3 MOL 1 -1.736 1.479 13.004 0.000000 h1 -ATOM 37 H4 MOL 1 -0.089 -0.041 13.608 0.000000 ha -ATOM 38 H5 MOL 1 2.003 -1.948 16.062 0.000000 hn -ATOM 39 H6 MOL 1 5.162 1.952 13.319 0.000000 h4 -ATOM 40 H7 MOL 1 6.777 0.983 15.275 0.000000 h4 -ATOM 41 H8 MOL 1 6.244 -0.835 17.327 0.000000 h4 -ATOM 42 H9 MOL 1 4.574 2.351 11.235 0.000000 ha -ATOM 43 H10 MOL 1 3.878 3.804 9.373 0.000000 ha -ATOM 44 H11 MOL 1 1.304 5.137 8.233 0.000000 h4 -ATOM 45 H12 MOL 1 -1.215 3.775 11.107 0.000000 hn -ATOM 46 H13 MOL 1 0.553 2.168 12.800 0.000000 ha -ATOM 47 H14 MOL 1 0.209 -3.180 16.524 0.000000 ha -ATOM 48 H15 MOL 1 -2.189 -3.612 16.310 0.000000 ha -ATOM 49 H16 MOL 1 -5.385 -1.603 13.470 0.000000 h1 -ATOM 50 H17 MOL 1 -4.000 -2.276 12.622 0.000000 h1 -ATOM 51 H18 MOL 1 -6.032 -3.726 12.472 0.000000 h1 -ATOM 52 H19 MOL 1 -4.691 -4.548 13.257 0.000000 h1 -ATOM 53 H20 MOL 1 -6.131 -4.156 16.575 0.000000 h1 -ATOM 54 H21 MOL 1 -4.749 -4.819 15.693 0.000000 h1 -ATOM 55 H22 MOL 1 -5.388 -1.871 16.063 0.000000 h1 -ATOM 56 H23 MOL 1 -4.107 -2.716 16.811 0.000000 h1 -BOND 1 1 2 1 C1 O1 -BOND 2 1 34 1 C1 H1 -BOND 3 1 35 1 C1 H2 -BOND 4 1 36 1 C1 H3 -BOND 5 2 3 1 O1 C2 -BOND 6 3 4 7 C2 C3 -BOND 7 3 27 8 C2 C20 -BOND 8 4 5 8 C3 C4 -BOND 9 4 37 1 C3 H4 -BOND 10 5 6 1 C4 N1 -BOND 11 5 25 7 C4 C18 -BOND 12 6 7 1 N1 C5 -BOND 13 6 38 1 N1 H5 -BOND 14 7 8 8 C5 N2 -BOND 15 7 15 7 C5 C10 -BOND 16 8 9 7 N2 C6 -BOND 17 9 10 8 C6 C7 -BOND 18 9 16 1 C6 C11 -BOND 19 10 11 7 C7 N3 -BOND 20 10 39 1 C7 H6 -BOND 21 11 12 1 N3 C8 -BOND 22 11 15 7 N3 C10 -BOND 23 12 13 2 C8 C9 -BOND 24 12 40 1 C8 H7 -BOND 25 13 14 1 C9 N4 -BOND 26 13 41 1 C9 H8 -BOND 27 14 15 2 N4 C10 -BOND 28 16 17 7 C11 C12 -BOND 29 16 24 8 C11 C17 -BOND 30 17 18 8 C12 C13 -BOND 31 17 42 1 C12 H9 -BOND 32 18 19 7 C13 C14 -BOND 33 18 43 1 C13 H10 -BOND 34 19 20 1 C14 C15 -BOND 35 19 23 8 C14 C16 -BOND 36 20 21 2 C15 N5 -BOND 37 20 44 1 C15 H11 -BOND 38 21 22 1 N5 N6 -BOND 39 22 23 1 N6 C16 -BOND 40 22 45 1 N6 H12 -BOND 41 23 24 7 C16 C17 -BOND 42 24 46 1 C17 H13 -BOND 43 25 26 8 C18 C19 -BOND 44 25 47 1 C18 H14 -BOND 45 26 27 7 C19 C20 -BOND 46 26 48 1 C19 H15 -BOND 47 27 28 1 C20 N7 -BOND 48 28 29 1 N7 C21 -BOND 49 28 33 1 N7 C24 -BOND 50 29 30 1 C21 C22 -BOND 51 29 49 1 C21 H16 -BOND 52 29 50 1 C21 H17 -BOND 53 30 31 1 C22 O2 -BOND 54 30 51 1 C22 H18 -BOND 55 30 52 1 C22 H19 -BOND 56 31 32 1 O2 C23 -BOND 57 32 33 1 C23 C24 -BOND 58 32 53 1 C23 H20 -BOND 59 32 54 1 C23 H21 -BOND 60 33 55 1 C24 H22 -BOND 61 33 56 1 C24 H23 diff --git a/atm/syk/input/forcefield/CHEMBL3265037/ligand.stxff b/atm/syk/input/forcefield/CHEMBL3265037/ligand.stxff deleted file mode 100644 index 063f9d4..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/ligand.stxff +++ /dev/null @@ -1,178 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None -equ_table no - - - -atomtype bq_ LJ12_6 0.000 0.0000 0.0000 G nan nan -atomtype x_ LJ12_6 0.000 0.0000 0.0000 G nan nan - - -atomtype c3 LJ12_6 12.010 3.3977 0.1078 gaff nan nan -atomtype os LJ12_6 16.000 3.1561 0.0726 gaff nan nan -atomtype ca LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nu LJ12_6 14.010 3.2790 0.1545 gaff nan nan -atomtype cc LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype nd LJ12_6 14.010 3.3842 0.0941 gaff nan nan -atomtype cd LJ12_6 12.010 3.3152 0.0988 gaff nan nan -atomtype na LJ12_6 14.010 3.2058 0.2042 gaff nan nan -atomtype nh LJ12_6 14.010 3.1900 0.2150 gaff nan nan -atomtype h1 LJ12_6 1.008 2.4220 0.0208 gaff nan nan -atomtype ha LJ12_6 1.008 2.6255 0.0161 gaff nan nan -atomtype hn LJ12_6 1.008 1.1065 0.0100 gaff nan nan -atomtype h4 LJ12_6 1.008 2.5364 0.0161 gaff nan nan - -bondterm c3 os harmonic 1.432 284.80 gaff nan nan -bondterm c3 h1 harmonic 1.097 375.90 gaff nan nan -bondterm ca os harmonic 1.370 357.50 gaff nan nan -bondterm ca ca harmonic 1.398 378.60 gaff nan nan -bondterm ca ha harmonic 1.086 395.70 gaff nan nan -bondterm ca nu harmonic 1.386 347.10 gaff nan nan -bondterm cc nu harmonic 1.373 363.50 gaff nan nan -bondterm hn nu harmonic 1.012 529.50 gaff nan nan -bondterm cc nd harmonic 1.317 450.70 gaff nan nan -bondterm cc cc harmonic 1.428 340.20 gaff nan nan -bondterm cd nd harmonic 1.369 369.10 gaff nan nan -bondterm cc cd harmonic 1.373 416.10 gaff nan nan -bondterm ca cd harmonic 1.456 308.20 gaff nan nan -bondterm cc na harmonic 1.380 354.50 gaff nan nan -bondterm cc h4 harmonic 1.082 403.90 gaff nan nan -bondterm cd h4 harmonic 1.082 403.90 gaff nan nan -bondterm ca cc harmonic 1.456 308.20 gaff nan nan -bondterm na nd harmonic 1.354 302.40 gaff nan nan -bondterm ca na harmonic 1.384 349.50 gaff nan nan -bondterm hn na harmonic 1.010 535.10 gaff nan nan -bondterm ca nh harmonic 1.386 347.10 gaff nan nan -bondterm c3 nh harmonic 1.464 261.80 gaff nan nan -bondterm c3 c3 harmonic 1.538 232.50 gaff nan nan - -angleterm c3 os ca harmonic 117.960 66.100 gaff nan nan -angleterm h1 c3 os harmonic 109.780 62.400 gaff nan nan -angleterm ca ca os harmonic 119.200 87.300 gaff nan nan -angleterm ca ca ca harmonic 120.020 68.800 gaff nan nan -angleterm ca ca ha harmonic 119.880 48.700 gaff nan nan -angleterm ca ca nh harmonic 120.950 86.200 gaff nan nan -angleterm ca ca nu harmonic 120.950 86.200 gaff nan nan -angleterm ca nu cc harmonic 129.800 64.900 gaff nan nan -angleterm ca nu hn harmonic 116.070 48.800 gaff nan nan -angleterm nd cc nu harmonic 120.650 111.700 gaff nan nan -angleterm cc cc nu harmonic 119.720 86.000 gaff nan nan -angleterm cc nu hn harmonic 115.630 49.300 gaff nan nan -angleterm cc nd cd harmonic 105.490 73.900 gaff nan nan -angleterm cc cc na harmonic 117.770 86.500 gaff nan nan -angleterm cc cc nd harmonic 112.560 90.300 gaff nan nan -angleterm cc cd nd harmonic 111.650 91.100 gaff nan nan -angleterm ca cd nd harmonic 120.590 84.900 gaff nan nan -angleterm cd cc na harmonic 106.990 92.700 gaff nan nan -angleterm cd cc h4 harmonic 128.480 47.800 gaff nan nan -angleterm ca ca cd harmonic 120.790 67.100 gaff nan nan -angleterm ca cd cc harmonic 113.510 69.800 gaff nan nan -angleterm cc na cc harmonic 109.900 70.500 gaff nan nan -angleterm h4 cc na harmonic 120.530 61.500 gaff nan nan -angleterm na cc nd harmonic 112.220 115.500 gaff nan nan -angleterm cc cd h4 harmonic 128.480 47.800 gaff nan nan -angleterm h4 cd nd harmonic 121.140 61.700 gaff nan nan -angleterm ca ca cc harmonic 120.790 67.100 gaff nan nan -angleterm ca cc nd harmonic 123.240 85.300 gaff nan nan -angleterm ca cc h4 harmonic 129.250 45.400 gaff nan nan -angleterm ca ca na harmonic 118.340 87.200 gaff nan nan -angleterm cc nd na harmonic 103.820 93.800 gaff nan nan -angleterm h4 cc nd harmonic 118.470 64.300 gaff nan nan -angleterm ca na nd harmonic 117.850 85.900 gaff nan nan -angleterm hn na nd harmonic 119.550 61.400 gaff nan nan -angleterm ca na hn harmonic 125.540 47.000 gaff nan nan -angleterm c3 nh ca harmonic 119.980 65.200 gaff nan nan -angleterm c3 c3 nh harmonic 110.460 83.500 gaff nan nan -angleterm h1 c3 nh harmonic 109.790 61.200 gaff nan nan -angleterm c3 nh c3 harmonic 114.510 65.100 gaff nan nan -angleterm c3 c3 os harmonic 107.970 85.300 gaff nan nan -angleterm c3 c3 h1 harmonic 109.560 46.900 gaff nan nan -angleterm c3 os c3 harmonic 112.480 66.300 gaff nan nan -angleterm h1 c3 h1 harmonic 108.460 38.800 gaff nan nan - -dihedralterm ca ca os c3 amber 0.0000 1.6100 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nh ca ca os amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ca amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nh c3 amber 0.0000 0.7330 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu cc amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nd cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu ca amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nu amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm nu cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nu amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc cc nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd nd amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm cd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cd amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cd ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cd cc amber 0.0000 0.5050 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm nd cc na cc amber 0.0000 1.7000 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc nd cd amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm na cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd ca amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca cc amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc nd amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca cc h4 amber 0.0000 0.7000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm ca na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm hn na nd cc amber 0.0000 4.8000 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na nd amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca na amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 nh ca amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh ca amber 0.0000 -0.3320 0.0000 0.0000 gaff nan nan -dihedralterm nh c3 c3 os amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm h1 c3 c3 nh amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan -dihedralterm c3 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 nh c3 amber 0.0000 -0.0000 0.0000 0.0000 gaff nan nan -dihedralterm c3 c3 os c3 amber 0.0000 -1.0000 0.2400 0.0000 gaff nan nan -dihedralterm h1 c3 os c3 amber 0.0000 0.0000 0.3370 0.0000 gaff nan nan -dihedralterm h1 c3 c3 os amber 0.2500 0.0000 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 os ca amber 0.0000 0.0000 0.3833 0.0000 gaff nan nan -dihedralterm nd cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm cc cc nu hn amber 0.0000 1.0500 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc cd h4 amber 0.0000 4.0000 0.0000 0.0000 gaff nan nan -dihedralterm h4 cd nd cc amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm cc ca ca ha amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h4 cc nd na amber 0.0000 4.7500 0.0000 0.0000 gaff nan nan -dihedralterm ca ca na hn amber 0.0000 0.3000 0.0000 0.0000 gaff nan nan -dihedralterm ha ca ca nh amber 0.0000 3.6250 0.0000 0.0000 gaff nan nan -dihedralterm h1 c3 c3 h1 amber 0.0000 0.0000 0.1556 0.0000 gaff nan nan - -improperterm ca ca ca os amber 1.1 gaff nan nan -improperterm ca ca ca ha amber 1.1 gaff nan nan -improperterm ca ca ca nu amber 1.1 gaff nan nan -improperterm ca cc nu hn amber 1.1 gaff nan nan -improperterm cc nd cc nu amber 1.1 gaff nan nan -improperterm ca cc cd nd amber 1.1 gaff nan nan -improperterm cd h4 cc na amber 1.1 gaff nan nan -improperterm cc cc na cc amber 1.1 gaff nan nan -improperterm cc h4 cd nd amber 1.1 gaff nan nan -improperterm cc na cc nd amber 1.1 gaff nan nan -improperterm ca ca ca cd amber 1.1 gaff nan nan -improperterm ca ca ca cc amber 1.1 gaff nan nan -improperterm ca h4 cc nd amber 1.1 gaff nan nan -improperterm ca hn na nd amber 1.1 gaff nan nan -improperterm ca ca ca na amber 1.1 gaff nan nan -improperterm ca ca ca nh amber 1.1 gaff nan nan -improperterm c3 c3 nh ca amber 1.1 gaff nan nan - diff --git a/atm/syk/input/forcefield/CHEMBL3265037/vacuum.frcmod b/atm/syk/input/forcefield/CHEMBL3265037/vacuum.frcmod deleted file mode 100644 index abcc0f0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/vacuum.frcmod +++ /dev/null @@ -1,462 +0,0 @@ -Force Field parameters of KESHFIRTFRBXCQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 14.007 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 12.011 -bo 12.011 -bp 15.999 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bw 395.700 1.086 -af-ah 347.100 1.386 -af-bj 378.600 1.398 -ah-ai 363.500 1.373 -ah-bx 529.500 1.012 -ai-aj 450.700 1.317 -ai-aw 340.200 1.428 -aj-ak 369.100 1.369 -ak-an 416.100 1.373 -ak-ax 308.200 1.456 -an-ao 354.500 1.380 -an-by 403.900 1.082 -ao-ap 354.500 1.380 -ao-aw 354.500 1.380 -ap-aq 416.100 1.373 -ap-bz 403.900 1.082 -aq-av 369.100 1.369 -aq-cb 403.900 1.082 -av-aw 450.700 1.317 -ax-ay 378.600 1.398 -ax-bh 378.600 1.398 -ay-az 378.600 1.398 -ay-ci 395.700 1.086 -az-bb 378.600 1.398 -az-cj 395.700 1.086 -bb-bc 308.200 1.456 -bb-bg 378.600 1.398 -bc-bd 450.700 1.317 -bc-ck 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 349.500 1.384 -bf-cm 535.100 1.010 -bg-bh 378.600 1.398 -bh-cn 395.700 1.086 -bj-bk 378.600 1.398 -bj-ct 395.700 1.086 -bk-bl 378.600 1.398 -bk-cw 395.700 1.086 -bl-bm 347.100 1.386 -bm-bn 261.800 1.464 -bm-bs 261.800 1.464 -bn-bo 232.500 1.538 -bn-da 375.900 1.097 -bn-db 375.900 1.097 -bo-bp 284.800 1.432 -bo-dc 375.900 1.097 -bo-dd 375.900 1.097 -bp-bq 284.800 1.432 -bq-bs 232.500 1.538 -bq-de 375.900 1.097 -bq-df 375.900 1.097 -bs-dg 375.900 1.097 -bs-dh 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bt 62.400 109.780 -ab-aa-bu 62.400 109.780 -ab-aa-bv 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bw 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 86.200 120.950 -ae-ad-bl 68.800 120.020 -ae-af-ah 86.200 120.950 -ae-af-bj 68.800 120.020 -af-ae-bw 48.700 119.880 -af-ah-ai 64.900 129.800 -af-ah-bx 48.800 116.070 -af-bj-bk 68.800 120.020 -af-bj-ct 48.700 119.880 -ah-af-bj 86.200 120.950 -ah-ai-aj 111.700 120.650 -ah-ai-aw 86.000 119.720 -ai-ah-bx 49.300 115.630 -ai-aj-ak 73.900 105.490 -ai-aw-ao 86.500 117.770 -ai-aw-av 90.300 112.560 -aj-ai-aw 90.300 112.560 -aj-ak-an 91.100 111.650 -aj-ak-ax 84.900 120.590 -ak-an-ao 92.700 106.990 -ak-an-by 47.800 128.480 -ak-ax-ay 67.100 120.790 -ak-ax-bh 67.100 120.790 -an-ak-ax 69.800 113.510 -an-ao-ap 70.500 109.900 -an-ao-aw 70.500 109.900 -ao-an-by 61.500 120.530 -ao-ap-aq 92.700 106.990 -ao-ap-bz 61.500 120.530 -ao-aw-av 115.500 112.220 -ap-ao-aw 70.500 109.900 -ap-aq-av 91.100 111.650 -ap-aq-cb 47.800 128.480 -aq-ap-bz 47.800 128.480 -aq-av-aw 73.900 105.490 -av-aq-cb 61.700 121.140 -ax-ay-az 68.800 120.020 -ax-ay-ci 48.700 119.880 -ax-bh-bg 68.800 120.020 -ax-bh-cn 48.700 119.880 -ay-ax-bh 68.800 120.020 -ay-az-bb 68.800 120.020 -ay-az-cj 48.700 119.880 -az-ay-ci 48.700 119.880 -az-bb-bc 67.100 120.790 -az-bb-bg 68.800 120.020 -bb-az-cj 48.700 119.880 -bb-bc-bd 85.300 123.240 -bb-bc-ck 45.400 129.250 -bb-bg-bf 87.200 118.340 -bb-bg-bh 68.800 120.020 -bc-bb-bg 67.100 120.790 -bc-bd-bf 93.800 103.820 -bd-bc-ck 64.300 118.470 -bd-bf-bg 85.900 117.850 -bd-bf-cm 61.400 119.550 -bf-bg-bh 87.200 118.340 -bg-bf-cm 47.000 125.540 -bg-bh-cn 48.700 119.880 -bj-bk-bl 68.800 120.020 -bj-bk-cw 48.700 119.880 -bk-bj-ct 48.700 119.880 -bk-bl-bm 86.200 120.950 -bl-bk-cw 48.700 119.880 -bl-bm-bn 65.200 119.980 -bl-bm-bs 65.200 119.980 -bm-bn-bo 83.500 110.460 -bm-bn-da 61.200 109.790 -bm-bn-db 61.200 109.790 -bm-bs-bq 83.500 110.460 -bm-bs-dg 61.200 109.790 -bm-bs-dh 61.200 109.790 -bn-bm-bs 65.100 114.510 -bn-bo-bp 85.300 107.970 -bn-bo-dc 46.900 109.560 -bn-bo-dd 46.900 109.560 -bo-bn-da 46.900 109.560 -bo-bn-db 46.900 109.560 -bo-bp-bq 66.300 112.480 -bp-bo-dc 62.400 109.780 -bp-bo-dd 62.400 109.780 -bp-bq-bs 85.300 107.970 -bp-bq-de 62.400 109.780 -bp-bq-df 62.400 109.780 -bq-bs-dg 46.900 109.560 -bq-bs-dh 46.900 109.560 -bs-bq-de 46.900 109.560 -bs-bq-df 46.900 109.560 -bt-aa-bu 38.800 108.460 -bt-aa-bv 38.800 108.460 -bu-aa-bv 38.800 108.460 -da-bn-db 38.800 108.460 -dc-bo-dd 38.800 108.460 -de-bq-df 38.800 108.460 -dg-bs-dh 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bj-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aw-ao 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aw-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aw-ao-an 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aw-ao-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aw-av-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-aw-ao 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-aw-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ax-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ax-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ax-ay 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ax-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aw-av-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ai-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ao-an-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ao-ap-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ak-an-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bh-bg-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bh-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ck 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bf-cm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ck 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bb-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bb-bc-ck 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-af-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-af-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-da 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-dg 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-dh 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bs-bq-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bs-bq-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bs-bq-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bs-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bs-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bs-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-bs 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-bs 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-de 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-df 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-da 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-dg 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-dh 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dc 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dd 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bm-bn-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bm-bn-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ap-aq-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ay-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bj-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bn-bo-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bq-bs-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bq-bs-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-bq-bs-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-bq-bs-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bw 1.100000 180.000 2.0 -ae-ah-af-bj 1.100000 180.000 2.0 -ah-aj-ai-aw 1.100000 180.000 2.0 -aj-an-ak-ax 1.100000 180.000 2.0 -ak-ao-an-by 1.100000 180.000 2.0 -an-ap-ao-aw 1.100000 180.000 2.0 -ao-aq-ap-bz 1.100000 180.000 2.0 -ap-av-aq-cb 1.100000 180.000 2.0 -ai-ao-aw-av 1.100000 180.000 2.0 -ak-ay-ax-bh 1.100000 180.000 2.0 -ax-az-ay-ci 1.100000 180.000 2.0 -ay-bb-az-cj 1.100000 180.000 2.0 -az-bc-bb-bg 1.100000 180.000 2.0 -bb-bd-bc-ck 1.100000 180.000 2.0 -bd-bg-bf-cm 1.100000 180.000 2.0 -bb-bf-bg-bh 1.100000 180.000 2.0 -ax-bg-bh-cn 1.100000 180.000 2.0 -af-bk-bj-ct 1.100000 180.000 2.0 -bj-bl-bk-cw 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.84027 0.15450 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.79919 0.20420 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.79032 0.21500 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.77130 0.07260 -bq 1.90689 0.10780 -bs 1.90689 0.10780 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 0.62100 0.01000 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.42350 0.01610 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265037/vacuum.mol2 b/atm/syk/input/forcefield/CHEMBL3265037/vacuum.mol2 deleted file mode 100644 index a042b79..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/vacuum.mol2 +++ /dev/null @@ -1,126 +0,0 @@ -@MOLECULE -LIG -56 61 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.174 0.694 12.386 aa 1 LIG 0.064715 - 2 O1 -2.702 -0.347 13.182 ab 1 LIG -0.368254 - 3 C2 -1.910 -1.098 14.038 ad 1 LIG 0.197894 - 4 C3 -0.531 -0.829 14.180 ae 1 LIG -0.298669 - 5 C4 0.235 -1.583 15.095 af 1 LIG 0.270589 - 6 N1 1.612 -1.360 15.336 ah 1 LIG -0.567739 - 7 C5 2.532 -0.437 14.777 ai 1 LIG 0.445536 - 8 N2 2.160 0.394 13.755 aj 1 LIG -0.557143 - 9 C6 3.094 1.240 13.224 ak 1 LIG 0.210889 - 10 C7 4.404 1.283 13.694 an 1 LIG -0.119362 - 11 N3 4.739 0.495 14.756 ao 1 LIG 0.061917 - 12 C8 5.897 0.391 15.482 ap 1 LIG -0.164239 - 13 C9 5.600 -0.542 16.512 aq 1 LIG 0.030615 - 14 N4 4.386 -1.049 16.360 av 1 LIG -0.515818 - 15 C10 3.836 -0.386 15.327 aw 1 LIG 0.172631 - 16 C11 2.623 2.154 12.121 ax 1 LIG 0.112295 - 17 C12 3.540 2.641 11.164 ay 1 LIG -0.193913 - 18 C13 3.154 3.463 10.105 az 1 LIG -0.192546 - 19 C14 1.809 3.820 10.013 bb 1 LIG 0.062107 - 20 C15 0.998 4.605 9.118 bc 1 LIG -0.012588 - 21 N5 -0.242 4.609 9.522 bd 1 LIG -0.401760 - 22 N6 -0.330 3.883 10.637 bf 1 LIG -0.021653 - 23 C16 0.884 3.350 10.996 bg 1 LIG 0.070990 - 24 C17 1.262 2.516 12.059 bh 1 LIG -0.262991 - 25 C18 -0.378 -2.589 15.834 bj 1 LIG -0.221675 - 26 C19 -1.734 -2.831 15.717 bk 1 LIG -0.208327 - 27 C20 -2.512 -2.098 14.826 bl 1 LIG 0.194443 - 28 N7 -3.874 -2.347 14.745 bm 1 LIG -0.377475 - 29 C21 -4.649 -2.380 13.495 bn 1 LIG 0.044002 - 30 C22 -5.403 -3.725 13.361 bo 1 LIG 0.216619 - 31 O2 -6.220 -3.950 14.506 bp 1 LIG -0.472500 - 32 C23 -5.473 -4.005 15.718 bq 1 LIG 0.216619 - 33 C24 -4.701 -2.706 15.898 bs 1 LIG 0.044002 - 34 H1 -2.990 1.136 11.809 bt 1 LIG 0.055414 - 35 H2 -1.443 0.291 11.687 bu 1 LIG 0.055414 - 36 H3 -1.736 1.479 13.004 bv 1 LIG 0.055414 - 37 H4 -0.089 -0.041 13.608 bw 1 LIG 0.188887 - 38 H5 2.003 -1.948 16.062 bx 1 LIG 0.362995 - 39 H6 5.162 1.952 13.319 by 1 LIG 0.117650 - 40 H7 6.777 0.983 15.275 bz 1 LIG 0.147233 - 41 H8 6.244 -0.835 17.327 cb 1 LIG 0.147573 - 42 H9 4.574 2.351 11.235 ci 1 LIG 0.156241 - 43 H10 3.878 3.804 9.373 cj 1 LIG 0.144131 - 44 H11 1.304 5.137 8.233 ck 1 LIG 0.150854 - 45 H12 -1.215 3.775 11.107 cm 1 LIG 0.283054 - 46 H13 0.553 2.168 12.800 cn 1 LIG 0.135458 - 47 H14 0.209 -3.180 16.524 ct 1 LIG 0.139304 - 48 H15 -2.189 -3.612 16.310 cw 1 LIG 0.153795 - 49 H16 -5.385 -1.603 13.470 da 1 LIG 0.049474 - 50 H17 -4.000 -2.276 12.622 db 1 LIG 0.049474 - 51 H18 -6.032 -3.726 12.472 dc 1 LIG 0.012368 - 52 H19 -4.691 -4.548 13.257 dd 1 LIG 0.012368 - 53 H20 -6.131 -4.156 16.575 de 1 LIG 0.012368 - 54 H21 -4.749 -4.819 15.693 df 1 LIG 0.012368 - 55 H22 -5.388 -1.871 16.063 dg 1 LIG 0.049474 - 56 H23 -4.107 -2.716 16.811 dh 1 LIG 0.049474 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 37 1 - 10 5 6 1 - 11 5 25 2 - 12 6 7 1 - 13 6 38 1 - 14 7 8 2 - 15 7 15 1 - 16 8 9 1 - 17 9 10 2 - 18 9 16 1 - 19 10 11 1 - 20 10 39 1 - 21 11 12 1 - 22 11 15 1 - 23 12 13 2 - 24 12 40 1 - 25 13 14 1 - 26 13 41 1 - 27 14 15 2 - 28 16 17 2 - 29 16 24 1 - 30 17 18 1 - 31 17 42 1 - 32 18 19 2 - 33 18 43 1 - 34 19 20 1 - 35 19 23 1 - 36 20 21 2 - 37 20 44 1 - 38 21 22 1 - 39 22 23 1 - 40 22 45 1 - 41 23 24 2 - 42 24 46 1 - 43 25 26 1 - 44 25 47 1 - 45 26 27 2 - 46 26 48 1 - 47 27 28 1 - 48 28 29 1 - 49 28 33 1 - 50 29 30 1 - 51 29 49 1 - 52 29 50 1 - 53 30 31 1 - 54 30 51 1 - 55 30 52 1 - 56 31 32 1 - 57 32 33 1 - 58 32 53 1 - 59 32 54 1 - 60 33 55 1 - 61 33 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265037/vacuum.stxff b/atm/syk/input/forcefield/CHEMBL3265037/vacuum.stxff deleted file mode 100644 index fc78d34..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/vacuum.stxff +++ /dev/null @@ -1,4 +0,0 @@ -combination_rule LB -special_bond None None 0.833 None None 0.5 -qmodel None - diff --git a/atm/syk/input/forcefield/CHEMBL3265037/vacuum_gaff.frcmod b/atm/syk/input/forcefield/CHEMBL3265037/vacuum_gaff.frcmod deleted file mode 100644 index abcc0f0..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/vacuum_gaff.frcmod +++ /dev/null @@ -1,462 +0,0 @@ -Force Field parameters of KESHFIRTFRBXCQ-UHFFFAOYSA-N from ffengine -MASS -aa 12.011 -ab 15.999 -ad 12.011 -ae 12.011 -af 12.011 -ah 14.007 -ai 12.011 -aj 14.007 -ak 12.011 -an 12.011 -ao 14.007 -ap 12.011 -aq 12.011 -av 14.007 -aw 12.011 -ax 12.011 -ay 12.011 -az 12.011 -bb 12.011 -bc 12.011 -bd 14.007 -bf 14.007 -bg 12.011 -bh 12.011 -bj 12.011 -bk 12.011 -bl 12.011 -bm 14.007 -bn 12.011 -bo 12.011 -bp 15.999 -bq 12.011 -bs 12.011 -bt 1.008 -bu 1.008 -bv 1.008 -bw 1.008 -bx 1.008 -by 1.008 -bz 1.008 -cb 1.008 -ci 1.008 -cj 1.008 -ck 1.008 -cm 1.008 -cn 1.008 -ct 1.008 -cw 1.008 -da 1.008 -db 1.008 -dc 1.008 -dd 1.008 -de 1.008 -df 1.008 -dg 1.008 -dh 1.008 - -BOND -aa-ab 284.800 1.432 -aa-bt 375.900 1.097 -aa-bu 375.900 1.097 -aa-bv 375.900 1.097 -ab-ad 357.500 1.370 -ad-ae 378.600 1.398 -ad-bl 378.600 1.398 -ae-af 378.600 1.398 -ae-bw 395.700 1.086 -af-ah 347.100 1.386 -af-bj 378.600 1.398 -ah-ai 363.500 1.373 -ah-bx 529.500 1.012 -ai-aj 450.700 1.317 -ai-aw 340.200 1.428 -aj-ak 369.100 1.369 -ak-an 416.100 1.373 -ak-ax 308.200 1.456 -an-ao 354.500 1.380 -an-by 403.900 1.082 -ao-ap 354.500 1.380 -ao-aw 354.500 1.380 -ap-aq 416.100 1.373 -ap-bz 403.900 1.082 -aq-av 369.100 1.369 -aq-cb 403.900 1.082 -av-aw 450.700 1.317 -ax-ay 378.600 1.398 -ax-bh 378.600 1.398 -ay-az 378.600 1.398 -ay-ci 395.700 1.086 -az-bb 378.600 1.398 -az-cj 395.700 1.086 -bb-bc 308.200 1.456 -bb-bg 378.600 1.398 -bc-bd 450.700 1.317 -bc-ck 403.900 1.082 -bd-bf 302.400 1.354 -bf-bg 349.500 1.384 -bf-cm 535.100 1.010 -bg-bh 378.600 1.398 -bh-cn 395.700 1.086 -bj-bk 378.600 1.398 -bj-ct 395.700 1.086 -bk-bl 378.600 1.398 -bk-cw 395.700 1.086 -bl-bm 347.100 1.386 -bm-bn 261.800 1.464 -bm-bs 261.800 1.464 -bn-bo 232.500 1.538 -bn-da 375.900 1.097 -bn-db 375.900 1.097 -bo-bp 284.800 1.432 -bo-dc 375.900 1.097 -bo-dd 375.900 1.097 -bp-bq 284.800 1.432 -bq-bs 232.500 1.538 -bq-de 375.900 1.097 -bq-df 375.900 1.097 -bs-dg 375.900 1.097 -bs-dh 375.900 1.097 - -ANGLE -aa-ab-ad 66.100 117.960 -ab-aa-bt 62.400 109.780 -ab-aa-bu 62.400 109.780 -ab-aa-bv 62.400 109.780 -ab-ad-ae 87.300 119.200 -ab-ad-bl 87.300 119.200 -ad-ae-af 68.800 120.020 -ad-ae-bw 48.700 119.880 -ad-bl-bk 68.800 120.020 -ad-bl-bm 86.200 120.950 -ae-ad-bl 68.800 120.020 -ae-af-ah 86.200 120.950 -ae-af-bj 68.800 120.020 -af-ae-bw 48.700 119.880 -af-ah-ai 64.900 129.800 -af-ah-bx 48.800 116.070 -af-bj-bk 68.800 120.020 -af-bj-ct 48.700 119.880 -ah-af-bj 86.200 120.950 -ah-ai-aj 111.700 120.650 -ah-ai-aw 86.000 119.720 -ai-ah-bx 49.300 115.630 -ai-aj-ak 73.900 105.490 -ai-aw-ao 86.500 117.770 -ai-aw-av 90.300 112.560 -aj-ai-aw 90.300 112.560 -aj-ak-an 91.100 111.650 -aj-ak-ax 84.900 120.590 -ak-an-ao 92.700 106.990 -ak-an-by 47.800 128.480 -ak-ax-ay 67.100 120.790 -ak-ax-bh 67.100 120.790 -an-ak-ax 69.800 113.510 -an-ao-ap 70.500 109.900 -an-ao-aw 70.500 109.900 -ao-an-by 61.500 120.530 -ao-ap-aq 92.700 106.990 -ao-ap-bz 61.500 120.530 -ao-aw-av 115.500 112.220 -ap-ao-aw 70.500 109.900 -ap-aq-av 91.100 111.650 -ap-aq-cb 47.800 128.480 -aq-ap-bz 47.800 128.480 -aq-av-aw 73.900 105.490 -av-aq-cb 61.700 121.140 -ax-ay-az 68.800 120.020 -ax-ay-ci 48.700 119.880 -ax-bh-bg 68.800 120.020 -ax-bh-cn 48.700 119.880 -ay-ax-bh 68.800 120.020 -ay-az-bb 68.800 120.020 -ay-az-cj 48.700 119.880 -az-ay-ci 48.700 119.880 -az-bb-bc 67.100 120.790 -az-bb-bg 68.800 120.020 -bb-az-cj 48.700 119.880 -bb-bc-bd 85.300 123.240 -bb-bc-ck 45.400 129.250 -bb-bg-bf 87.200 118.340 -bb-bg-bh 68.800 120.020 -bc-bb-bg 67.100 120.790 -bc-bd-bf 93.800 103.820 -bd-bc-ck 64.300 118.470 -bd-bf-bg 85.900 117.850 -bd-bf-cm 61.400 119.550 -bf-bg-bh 87.200 118.340 -bg-bf-cm 47.000 125.540 -bg-bh-cn 48.700 119.880 -bj-bk-bl 68.800 120.020 -bj-bk-cw 48.700 119.880 -bk-bj-ct 48.700 119.880 -bk-bl-bm 86.200 120.950 -bl-bk-cw 48.700 119.880 -bl-bm-bn 65.200 119.980 -bl-bm-bs 65.200 119.980 -bm-bn-bo 83.500 110.460 -bm-bn-da 61.200 109.790 -bm-bn-db 61.200 109.790 -bm-bs-bq 83.500 110.460 -bm-bs-dg 61.200 109.790 -bm-bs-dh 61.200 109.790 -bn-bm-bs 65.100 114.510 -bn-bo-bp 85.300 107.970 -bn-bo-dc 46.900 109.560 -bn-bo-dd 46.900 109.560 -bo-bn-da 46.900 109.560 -bo-bn-db 46.900 109.560 -bo-bp-bq 66.300 112.480 -bp-bo-dc 62.400 109.780 -bp-bo-dd 62.400 109.780 -bp-bq-bs 85.300 107.970 -bp-bq-de 62.400 109.780 -bp-bq-df 62.400 109.780 -bq-bs-dg 46.900 109.560 -bq-bs-dh 46.900 109.560 -bs-bq-de 46.900 109.560 -bs-bq-df 46.900 109.560 -bt-aa-bu 38.800 108.460 -bt-aa-bv 38.800 108.460 -bu-aa-bv 38.800 108.460 -da-bn-db 38.800 108.460 -dc-bo-dd 38.800 108.460 -de-bq-df 38.800 108.460 -dg-bs-dh 38.800 108.460 - -DIHE -aa-ab-ad-ae 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aa-ab-ad-bl 1 1.610000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-af 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ab-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bt 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bu 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ab-aa-bv 1 0.383300 0.000 3.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-ah 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-ae-af-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-bj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bn 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ad-bl-bm-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-ad-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-ai 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ae-af-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ae-ad-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-ah-ai-aw 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bj-bk-bl 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -af-bj-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bj-bk 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-af-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aj-ak 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aw-ao 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ah-ai-aw-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-ah-af-bj 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-an 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aj-ak-ax 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aw-ao-an 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aw-ao-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ai-aw-av-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-aw-ao 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ai-aw-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-ao 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-an-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ax-ay 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aj-ak-ax-bh 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-aj-ai-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-ap 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-an-ao-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-ay-az 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ak-ax-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ax-ay 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ak-ax-bh 1 0.505000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-aq 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-ap-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -an-ao-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-an-ak-ax 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-av 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-ap-aq-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ao-aw-av-aq 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-an-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-ao-aw-av 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ap-aq-av-aw 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aq-ap-ao-aw 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -av-aq-ap-bz 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ai-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ao-an-by 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-ao-ap-bz 1 1.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -aw-av-aq-cb 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ak-an-by 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-ay-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bh-bg-bb 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ax-bh-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bh-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-ax-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bc 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ay-az-bb-bg 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-ay-ax-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-bd 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bc-ck 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -az-bb-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-az-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bc-bd-bf 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bf-bd 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bf-cm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bb-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bg-bf 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bb-bg-bh 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-bg 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bc-bd-bf-cm 1 4.800000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bc-bb-bg 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bd-bf-bg-bh 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bd-bc-ck 1 4.750000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bf-bg-bh-cn 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bb-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bg-bb-bc-ck 1 0.700000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-ax-ay-ci 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bh-bg-bf-cm 1 0.300000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-af-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-af-ah-bx 1 1.050000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bj-bk-bl-bm 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bn 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bk-bl-bm-bs 1 0.733000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-ad-ae-bw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bk-bj-ct 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-bo 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-da 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bn-db 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-dg 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bl-bm-bs-dh 1 -0.332000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bl-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bs-bq-bp 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bs-bq-de 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bm-bs-bq-df 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -bn-bm-bs-bq 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bs-dg 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bm-bs-dh 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bn-bo-bp-bq 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bn-bm-bs 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-bs 1 -1.000000 180.000 -2.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-bs 1 0.240000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-de 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bo-bp-bq-df 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-da 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bo-bn-db 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-dg 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bp-bq-bs-dh 1 0.250000 0.000 1.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dc 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bq-bp-bo-dd 1 0.337000 0.000 3.0 SCEE=1.2 SCNB=2.0 -bs-bm-bn-da 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bs-bm-bn-db 1 0.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -bz-ap-aq-cb 1 4.000000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ci-ay-az-cj 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -ct-bj-bk-cw 1 3.625000 180.000 2.0 SCEE=1.2 SCNB=2.0 -da-bn-bo-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -da-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dc 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -db-bn-bo-dd 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bq-bs-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -de-bq-bs-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-bq-bs-dg 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 -df-bq-bs-dh 1 0.155600 0.000 3.0 SCEE=1.2 SCNB=2.0 - -IMPROPER -ab-ae-ad-bl 1.100000 180.000 2.0 -ad-af-ae-bw 1.100000 180.000 2.0 -ae-ah-af-bj 1.100000 180.000 2.0 -ah-aj-ai-aw 1.100000 180.000 2.0 -aj-an-ak-ax 1.100000 180.000 2.0 -ak-ao-an-by 1.100000 180.000 2.0 -an-ap-ao-aw 1.100000 180.000 2.0 -ao-aq-ap-bz 1.100000 180.000 2.0 -ap-av-aq-cb 1.100000 180.000 2.0 -ai-ao-aw-av 1.100000 180.000 2.0 -ak-ay-ax-bh 1.100000 180.000 2.0 -ax-az-ay-ci 1.100000 180.000 2.0 -ay-bb-az-cj 1.100000 180.000 2.0 -az-bc-bb-bg 1.100000 180.000 2.0 -bb-bd-bc-ck 1.100000 180.000 2.0 -bd-bg-bf-cm 1.100000 180.000 2.0 -bb-bf-bg-bh 1.100000 180.000 2.0 -ax-bg-bh-cn 1.100000 180.000 2.0 -af-bk-bj-ct 1.100000 180.000 2.0 -bj-bl-bk-cw 1.100000 180.000 2.0 -ad-bk-bl-bm 1.100000 180.000 2.0 - -NONB -aa 1.90689 0.10780 -ab 1.77130 0.07260 -ad 1.86059 0.09880 -ae 1.86059 0.09880 -af 1.86059 0.09880 -ah 1.84027 0.15450 -ai 1.86059 0.09880 -aj 1.89931 0.09410 -ak 1.86059 0.09880 -an 1.86059 0.09880 -ao 1.79919 0.20420 -ap 1.86059 0.09880 -aq 1.86059 0.09880 -av 1.89931 0.09410 -aw 1.86059 0.09880 -ax 1.86059 0.09880 -ay 1.86059 0.09880 -az 1.86059 0.09880 -bb 1.86059 0.09880 -bc 1.86059 0.09880 -bd 1.89931 0.09410 -bf 1.79919 0.20420 -bg 1.86059 0.09880 -bh 1.86059 0.09880 -bj 1.86059 0.09880 -bk 1.86059 0.09880 -bl 1.86059 0.09880 -bm 1.79032 0.21500 -bn 1.90689 0.10780 -bo 1.90689 0.10780 -bp 1.77130 0.07260 -bq 1.90689 0.10780 -bs 1.90689 0.10780 -bt 1.35930 0.02080 -bu 1.35930 0.02080 -bv 1.35930 0.02080 -bw 1.47351 0.01610 -bx 0.62100 0.01000 -by 1.42350 0.01610 -bz 1.42350 0.01610 -cb 1.42350 0.01610 -ci 1.47351 0.01610 -cj 1.47351 0.01610 -ck 1.42350 0.01610 -cm 0.62100 0.01000 -cn 1.47351 0.01610 -ct 1.47351 0.01610 -cw 1.47351 0.01610 -da 1.35930 0.02080 -db 1.35930 0.02080 -dc 1.35930 0.02080 -dd 1.35930 0.02080 -de 1.35930 0.02080 -df 1.35930 0.02080 -dg 1.35930 0.02080 -dh 1.35930 0.02080 - diff --git a/atm/syk/input/forcefield/CHEMBL3265037/vacuum_stxat.mol2 b/atm/syk/input/forcefield/CHEMBL3265037/vacuum_stxat.mol2 deleted file mode 100644 index f002a17..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/vacuum_stxat.mol2 +++ /dev/null @@ -1,126 +0,0 @@ -@MOLECULE -LIG -56 61 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.174 0.694 12.386 c3 1 LIG 0.064715 - 2 O1 -2.702 -0.347 13.182 os 1 LIG -0.368254 - 3 C2 -1.910 -1.098 14.038 ca 1 LIG 0.197894 - 4 C3 -0.531 -0.829 14.180 ca 1 LIG -0.298669 - 5 C4 0.235 -1.583 15.095 ca 1 LIG 0.270589 - 6 N1 1.612 -1.360 15.336 nu 1 LIG -0.567739 - 7 C5 2.532 -0.437 14.777 cc 1 LIG 0.445536 - 8 N2 2.160 0.394 13.755 nd 1 LIG -0.557143 - 9 C6 3.094 1.240 13.224 cd 1 LIG 0.210889 - 10 C7 4.404 1.283 13.694 cc 1 LIG -0.119362 - 11 N3 4.739 0.495 14.756 na 1 LIG 0.061917 - 12 C8 5.897 0.391 15.482 cc 1 LIG -0.164239 - 13 C9 5.600 -0.542 16.512 cd 1 LIG 0.030615 - 14 N4 4.386 -1.049 16.360 nd 1 LIG -0.515818 - 15 C10 3.836 -0.386 15.327 cc 1 LIG 0.172631 - 16 C11 2.623 2.154 12.121 ca 1 LIG 0.112295 - 17 C12 3.540 2.641 11.164 ca 1 LIG -0.193913 - 18 C13 3.154 3.463 10.105 ca 1 LIG -0.192546 - 19 C14 1.809 3.820 10.013 ca 1 LIG 0.062107 - 20 C15 0.998 4.605 9.118 cc 1 LIG -0.012588 - 21 N5 -0.242 4.609 9.522 nd 1 LIG -0.401760 - 22 N6 -0.330 3.883 10.637 na 1 LIG -0.021653 - 23 C16 0.884 3.350 10.996 ca 1 LIG 0.070990 - 24 C17 1.262 2.516 12.059 ca 1 LIG -0.262991 - 25 C18 -0.378 -2.589 15.834 ca 1 LIG -0.221675 - 26 C19 -1.734 -2.831 15.717 ca 1 LIG -0.208327 - 27 C20 -2.512 -2.098 14.826 ca 1 LIG 0.194443 - 28 N7 -3.874 -2.347 14.745 nh 1 LIG -0.377475 - 29 C21 -4.649 -2.380 13.495 c3 1 LIG 0.044002 - 30 C22 -5.403 -3.725 13.361 c3 1 LIG 0.216619 - 31 O2 -6.220 -3.950 14.506 os 1 LIG -0.472500 - 32 C23 -5.473 -4.005 15.718 c3 1 LIG 0.216619 - 33 C24 -4.701 -2.706 15.898 c3 1 LIG 0.044002 - 34 H1 -2.990 1.136 11.809 h1 1 LIG 0.055414 - 35 H2 -1.443 0.291 11.687 h1 1 LIG 0.055414 - 36 H3 -1.736 1.479 13.004 h1 1 LIG 0.055414 - 37 H4 -0.089 -0.041 13.608 ha 1 LIG 0.188887 - 38 H5 2.003 -1.948 16.062 hn 1 LIG 0.362995 - 39 H6 5.162 1.952 13.319 h4 1 LIG 0.117650 - 40 H7 6.777 0.983 15.275 h4 1 LIG 0.147233 - 41 H8 6.244 -0.835 17.327 h4 1 LIG 0.147573 - 42 H9 4.574 2.351 11.235 ha 1 LIG 0.156241 - 43 H10 3.878 3.804 9.373 ha 1 LIG 0.144131 - 44 H11 1.304 5.137 8.233 h4 1 LIG 0.150854 - 45 H12 -1.215 3.775 11.107 hn 1 LIG 0.283054 - 46 H13 0.553 2.168 12.800 ha 1 LIG 0.135458 - 47 H14 0.209 -3.180 16.524 ha 1 LIG 0.139304 - 48 H15 -2.189 -3.612 16.310 ha 1 LIG 0.153795 - 49 H16 -5.385 -1.603 13.470 h1 1 LIG 0.049474 - 50 H17 -4.000 -2.276 12.622 h1 1 LIG 0.049474 - 51 H18 -6.032 -3.726 12.472 h1 1 LIG 0.012368 - 52 H19 -4.691 -4.548 13.257 h1 1 LIG 0.012368 - 53 H20 -6.131 -4.156 16.575 h1 1 LIG 0.012368 - 54 H21 -4.749 -4.819 15.693 h1 1 LIG 0.012368 - 55 H22 -5.388 -1.871 16.063 h1 1 LIG 0.049474 - 56 H23 -4.107 -2.716 16.811 h1 1 LIG 0.049474 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 37 1 - 10 5 6 1 - 11 5 25 2 - 12 6 7 1 - 13 6 38 1 - 14 7 8 2 - 15 7 15 1 - 16 8 9 1 - 17 9 10 2 - 18 9 16 1 - 19 10 11 1 - 20 10 39 1 - 21 11 12 1 - 22 11 15 1 - 23 12 13 2 - 24 12 40 1 - 25 13 14 1 - 26 13 41 1 - 27 14 15 2 - 28 16 17 2 - 29 16 24 1 - 30 17 18 1 - 31 17 42 1 - 32 18 19 2 - 33 18 43 1 - 34 19 20 1 - 35 19 23 1 - 36 20 21 2 - 37 20 44 1 - 38 21 22 1 - 39 22 23 1 - 40 22 45 1 - 41 23 24 2 - 42 24 46 1 - 43 25 26 1 - 44 25 47 1 - 45 26 27 2 - 46 26 48 1 - 47 27 28 1 - 48 28 29 1 - 49 28 33 1 - 50 29 30 1 - 51 29 49 1 - 52 29 50 1 - 53 30 31 1 - 54 30 51 1 - 55 30 52 1 - 56 31 32 1 - 57 32 33 1 - 58 32 53 1 - 59 32 54 1 - 60 33 55 1 - 61 33 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/forcefield/CHEMBL3265037/vacuum_sybyl.mol2 b/atm/syk/input/forcefield/CHEMBL3265037/vacuum_sybyl.mol2 deleted file mode 100644 index e4fe1f2..0000000 --- a/atm/syk/input/forcefield/CHEMBL3265037/vacuum_sybyl.mol2 +++ /dev/null @@ -1,126 +0,0 @@ -@MOLECULE -LIG -56 61 -SMALL -USER_CHARGES -@ATOM - 1 C1 -2.174 0.694 12.386 C.aa 1 LIG 0.064715 - 2 O1 -2.702 -0.347 13.182 O.ab 1 LIG -0.368254 - 3 C2 -1.910 -1.098 14.038 C.ad 1 LIG 0.197894 - 4 C3 -0.531 -0.829 14.180 C.ae 1 LIG -0.298669 - 5 C4 0.235 -1.583 15.095 C.af 1 LIG 0.270589 - 6 N1 1.612 -1.360 15.336 N.ah 1 LIG -0.567739 - 7 C5 2.532 -0.437 14.777 C.ai 1 LIG 0.445536 - 8 N2 2.160 0.394 13.755 N.aj 1 LIG -0.557143 - 9 C6 3.094 1.240 13.224 C.ak 1 LIG 0.210889 - 10 C7 4.404 1.283 13.694 C.an 1 LIG -0.119362 - 11 N3 4.739 0.495 14.756 N.ao 1 LIG 0.061917 - 12 C8 5.897 0.391 15.482 C.ap 1 LIG -0.164239 - 13 C9 5.600 -0.542 16.512 C.aq 1 LIG 0.030615 - 14 N4 4.386 -1.049 16.360 N.av 1 LIG -0.515818 - 15 C10 3.836 -0.386 15.327 C.aw 1 LIG 0.172631 - 16 C11 2.623 2.154 12.121 C.ax 1 LIG 0.112295 - 17 C12 3.540 2.641 11.164 C.ay 1 LIG -0.193913 - 18 C13 3.154 3.463 10.105 C.az 1 LIG -0.192546 - 19 C14 1.809 3.820 10.013 C.bb 1 LIG 0.062107 - 20 C15 0.998 4.605 9.118 C.bc 1 LIG -0.012588 - 21 N5 -0.242 4.609 9.522 N.bd 1 LIG -0.401760 - 22 N6 -0.330 3.883 10.637 N.bf 1 LIG -0.021653 - 23 C16 0.884 3.350 10.996 C.bg 1 LIG 0.070990 - 24 C17 1.262 2.516 12.059 C.bh 1 LIG -0.262991 - 25 C18 -0.378 -2.589 15.834 C.bj 1 LIG -0.221675 - 26 C19 -1.734 -2.831 15.717 C.bk 1 LIG -0.208327 - 27 C20 -2.512 -2.098 14.826 C.bl 1 LIG 0.194443 - 28 N7 -3.874 -2.347 14.745 N.bm 1 LIG -0.377475 - 29 C21 -4.649 -2.380 13.495 C.bn 1 LIG 0.044002 - 30 C22 -5.403 -3.725 13.361 C.bo 1 LIG 0.216619 - 31 O2 -6.220 -3.950 14.506 O.bp 1 LIG -0.472500 - 32 C23 -5.473 -4.005 15.718 C.bq 1 LIG 0.216619 - 33 C24 -4.701 -2.706 15.898 C.bs 1 LIG 0.044002 - 34 H1 -2.990 1.136 11.809 H.bt 1 LIG 0.055414 - 35 H2 -1.443 0.291 11.687 H.bu 1 LIG 0.055414 - 36 H3 -1.736 1.479 13.004 H.bv 1 LIG 0.055414 - 37 H4 -0.089 -0.041 13.608 H.bw 1 LIG 0.188887 - 38 H5 2.003 -1.948 16.062 H.bx 1 LIG 0.362995 - 39 H6 5.162 1.952 13.319 H.by 1 LIG 0.117650 - 40 H7 6.777 0.983 15.275 H.bz 1 LIG 0.147233 - 41 H8 6.244 -0.835 17.327 H.cb 1 LIG 0.147573 - 42 H9 4.574 2.351 11.235 H.ci 1 LIG 0.156241 - 43 H10 3.878 3.804 9.373 H.cj 1 LIG 0.144131 - 44 H11 1.304 5.137 8.233 H.ck 1 LIG 0.150854 - 45 H12 -1.215 3.775 11.107 H.cm 1 LIG 0.283054 - 46 H13 0.553 2.168 12.800 H.cn 1 LIG 0.135458 - 47 H14 0.209 -3.180 16.524 H.ct 1 LIG 0.139304 - 48 H15 -2.189 -3.612 16.310 H.cw 1 LIG 0.153795 - 49 H16 -5.385 -1.603 13.470 H.da 1 LIG 0.049474 - 50 H17 -4.000 -2.276 12.622 H.db 1 LIG 0.049474 - 51 H18 -6.032 -3.726 12.472 H.dc 1 LIG 0.012368 - 52 H19 -4.691 -4.548 13.257 H.dd 1 LIG 0.012368 - 53 H20 -6.131 -4.156 16.575 H.de 1 LIG 0.012368 - 54 H21 -4.749 -4.819 15.693 H.df 1 LIG 0.012368 - 55 H22 -5.388 -1.871 16.063 H.dg 1 LIG 0.049474 - 56 H23 -4.107 -2.716 16.811 H.dh 1 LIG 0.049474 -@BOND - 1 1 2 1 - 2 1 34 1 - 3 1 35 1 - 4 1 36 1 - 5 2 3 1 - 6 3 4 2 - 7 3 27 1 - 8 4 5 1 - 9 4 37 1 - 10 5 6 1 - 11 5 25 2 - 12 6 7 1 - 13 6 38 1 - 14 7 8 2 - 15 7 15 1 - 16 8 9 1 - 17 9 10 2 - 18 9 16 1 - 19 10 11 1 - 20 10 39 1 - 21 11 12 1 - 22 11 15 1 - 23 12 13 2 - 24 12 40 1 - 25 13 14 1 - 26 13 41 1 - 27 14 15 2 - 28 16 17 2 - 29 16 24 1 - 30 17 18 1 - 31 17 42 1 - 32 18 19 2 - 33 18 43 1 - 34 19 20 1 - 35 19 23 1 - 36 20 21 2 - 37 20 44 1 - 38 21 22 1 - 39 22 23 1 - 40 22 45 1 - 41 23 24 2 - 42 24 46 1 - 43 25 26 1 - 44 25 47 1 - 45 26 27 2 - 46 26 48 1 - 47 27 28 1 - 48 28 29 1 - 49 28 33 1 - 50 29 30 1 - 51 29 49 1 - 52 29 50 1 - 53 30 31 1 - 54 30 51 1 - 55 30 52 1 - 56 31 32 1 - 57 32 33 1 - 58 32 53 1 - 59 32 54 1 - 60 33 55 1 - 61 33 56 1 -@SUBSTRUCTURE - 1 LIG 1 RESIDUE 0 **** ROOT 0 diff --git a/atm/syk/input/ligands/CHEMBL3259820/ligand.sdf b/atm/syk/input/ligands/CHEMBL3259820/ligand.sdf deleted file mode 100644 index c5f7373..0000000 --- a/atm/syk/input/ligands/CHEMBL3259820/ligand.sdf +++ /dev/null @@ -1,108 +0,0 @@ -CHEMBL3259820 - RDKit 3D - - 48 51 0 0 1 0 0 0 0 0999 V2000 - -4.2559 -3.1060 13.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8726 -2.3561 14.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5261 -2.1090 14.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7497 -2.8677 15.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3968 -2.6084 15.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2208 -1.5821 15.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6029 -1.3570 15.3324 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5301 -0.4418 14.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1713 0.3833 13.7481 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1089 1.2308 13.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4101 1.2783 13.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7426 0.4910 14.7676 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8953 0.3872 15.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5954 -0.5343 16.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3825 -1.0512 16.3664 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8364 -0.4021 15.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6465 2.1385 12.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5557 2.6368 11.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1190 3.4676 10.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7635 3.8248 10.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8615 3.3448 11.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2990 2.5127 12.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2918 4.7293 8.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0878 5.3456 8.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0320 4.8143 8.7824 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5541 -0.8144 14.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9430 -1.0833 14.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7475 -0.3431 13.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2164 0.6551 12.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3366 -3.2485 13.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7903 -4.0925 13.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0039 -2.5877 12.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2037 -3.6575 16.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 - 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1 0 - 15 16 2 0 - 15 52 1 0 - 16 17 1 0 - 16 53 1 0 - 17 18 2 0 - 19 20 2 0 - 19 36 1 0 - 20 21 1 0 - 20 54 1 0 - 21 22 2 0 - 21 55 1 0 - 22 23 1 0 - 22 56 1 0 - 23 24 1 0 - 23 36 2 0 - 24 25 1 0 - 24 57 1 0 - 25 26 2 0 - 25 27 1 0 - 27 28 2 0 - 27 32 1 0 - 28 29 1 0 - 28 58 1 0 - 29 30 2 0 - 29 59 1 0 - 30 31 1 0 - 30 33 1 0 - 31 32 2 0 - 31 60 1 0 - 32 61 1 0 - 33 34 2 0 - 33 35 1 0 - 36 62 1 0 - 37 38 2 0 - 37 63 1 0 - 38 64 1 0 -M CHG 1 35 -1 -M END -> (1) -65 - -$$$$ diff --git a/atm/syk/input/ligands/CHEMBL3264994/ligand_backup.sdf b/atm/syk/input/ligands/CHEMBL3264994/ligand_backup.sdf deleted file mode 100644 index 7b7c65f..0000000 --- a/atm/syk/input/ligands/CHEMBL3264994/ligand_backup.sdf +++ /dev/null @@ -1,142 +0,0 @@ -CHEMBL3264994 - OpenBabel10092011173D -Structure written by MMmdl. - 64 68 0 0 1 0 0 0 0 0999 V2000 - -4.1531 -3.4266 13.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9919 -2.3907 14.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6875 -1.0646 14.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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0 0 0 0 0 0 0 0 0 0 0 - -0.1813 3.8713 11.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8538 5.4380 7.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5054 3.9747 8.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5263 2.1799 11.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1081 -0.0326 13.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0507 1.0730 11.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5099 0.2344 11.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7820 1.4500 12.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 1 32 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 27 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 33 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 34 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 26 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 35 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 16 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 17 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 36 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 16 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 37 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 38 1 0 0 0 0 - 15 16 2 0 0 0 0 - 17 18 2 0 0 0 0 - 17 25 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 39 1 0 0 0 0 - 19 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2 0 0 0 0 - 25 42 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 43 1 0 0 0 0 - 27 28 1 0 0 0 0 - 28 29 1 0 0 0 0 - 29 44 1 0 0 0 0 - 29 45 1 0 0 0 0 - 29 46 1 0 0 0 0 -M END -> -12.6 - -$$$$ diff --git a/atm/syk/input/ligands/CHEMBL3265020/ligand.sdf b/atm/syk/input/ligands/CHEMBL3265020/ligand.sdf deleted file mode 100644 index 400adea..0000000 --- a/atm/syk/input/ligands/CHEMBL3265020/ligand.sdf +++ /dev/null @@ -1,109 +0,0 @@ -CHEMBL3265020 - RDKit 3D - - 48 52 0 0 1 0 0 0 0 0999 V2000 - -4.2567 -3.1041 13.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8737 -2.3598 14.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5259 -2.1106 14.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7455 -2.8698 15.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3904 -2.6103 15.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2204 -1.5845 15.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6043 -1.3599 15.3203 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5377 -0.4463 14.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1842 0.3709 13.7215 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1172 1.2388 13.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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0 0 0 0 0 0 0 0 0 0 0 0 - -0.4233 3.9255 10.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8581 3.3610 11.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2923 2.5453 12.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5553 -0.8190 14.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9451 -1.0886 14.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7542 -0.3572 13.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2337 0.6443 12.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3357 -3.2522 13.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7894 -4.0896 13.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0126 -2.5803 12.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1924 -3.6626 16.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1988 -3.2075 16.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9903 -1.9328 16.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1821 1.9636 13.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7861 0.9459 15.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2270 -0.7893 17.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5880 2.3439 11.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8575 3.8116 9.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4893 5.0309 8.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8811 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0 0 0 - -2.2335 0.6444 12.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3357 -3.2522 13.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7893 -4.0896 13.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0126 -2.5804 12.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1927 -3.6625 16.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1988 -3.2074 16.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9904 -1.9330 16.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1817 1.9635 13.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7861 0.9464 15.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2273 -0.7901 17.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5880 2.3444 11.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8539 3.8134 9.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4372 5.0378 8.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3472 3.8635 11.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5928 2.2220 12.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1077 -0.0333 13.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0510 1.0731 11.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5105 0.2345 11.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7824 1.4497 12.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 30 1 0 - 1 31 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0 0 0 0 0 0 0 0 0 0 0 - 3.1108 1.2385 13.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4177 1.2796 13.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7459 0.4877 14.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8989 0.3777 15.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -0.5278 16.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3783 -1.0442 16.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8361 -0.3924 15.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6345 2.1599 12.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5455 2.6449 11.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1472 3.4641 10.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8026 3.8166 10.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9964 4.5969 9.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2457 4.6110 9.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3357 3.9010 10.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6267 3.7825 11.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8830 3.3583 10.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2696 2.5335 12.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5547 -0.8145 14.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9437 -1.0858 14.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7514 -0.3534 13.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2220 0.6070 12.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3359 -3.2534 13.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7874 -4.0892 13.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0127 -2.5809 12.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1986 -3.6652 16.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1975 -3.2194 16.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0047 -1.9732 16.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1816 1.9533 13.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7844 0.9544 15.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2308 -0.8005 17.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5872 2.3567 11.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8598 3.8084 9.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3099 5.1193 8.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5635 4.1826 12.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8990 2.7466 11.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4088 4.3136 10.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5682 2.1998 12.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1091 -0.0207 13.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0436 1.0382 11.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 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-1,113 +0,0 @@ -CHEMBL3265022 - OpenBabel10092011173D -Structure written by MMmdl. - 50 54 0 0 1 0 0 0 0 0999 V2000 - -4.2567 -3.1047 13.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8734 -2.3604 14.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5253 -2.1111 14.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7475 -2.8730 15.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3907 -2.6182 15.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2216 -1.5894 15.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6073 -1.3712 15.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5355 -0.4471 14.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1757 0.3798 13.7323 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1108 1.2385 13.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4177 1.2796 13.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7459 0.4877 14.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8989 0.3777 15.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -0.5278 16.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3783 -1.0442 16.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8361 -0.3924 15.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6345 2.1599 12.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5455 2.6449 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a/atm/syk/input/ligands/CHEMBL3265024/ligand.sdf b/atm/syk/input/ligands/CHEMBL3265024/ligand.sdf deleted file mode 100644 index 66b51f3..0000000 --- a/atm/syk/input/ligands/CHEMBL3265024/ligand.sdf +++ /dev/null @@ -1,113 +0,0 @@ -CHEMBL3265024 - RDKit 3D - - 50 54 0 0 1 0 0 0 0 0999 V2000 - -4.2568 -3.1054 13.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8727 -2.3625 14.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5248 -2.1122 14.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7475 -2.8704 15.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3908 -2.6105 15.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2212 -1.5850 15.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6034 -1.3608 15.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5312 -0.4403 14.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1675 0.3842 13.7368 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1076 1.2383 13.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4125 1.2788 13.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7426 0.4894 14.7579 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8974 0.3808 15.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5940 -0.5330 16.5234 C 0 0 0 0 0 0 0 0 0 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88ba5d7..0000000 --- a/atm/syk/input/ligands/CHEMBL3265025/ligand_backup.sdf +++ /dev/null @@ -1,113 +0,0 @@ -CHEMBL3265025 - OpenBabel10092011173D -Structure written by MMmdl. - 50 54 0 0 1 0 0 0 0 0999 V2000 - -4.2554 -3.1070 13.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8739 -2.3555 14.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5267 -2.1066 14.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7520 -2.8715 15.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3933 -2.6145 15.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2196 -1.5878 15.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6042 -1.3666 15.3298 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5249 -0.4338 14.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1518 0.4044 13.7691 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0983 1.2388 13.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4000 1.2764 13.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7368 0.4928 14.7596 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8926 0.3911 15.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6027 -0.5483 16.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3885 -1.0602 16.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8325 -0.3883 15.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6407 2.1399 12.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5584 2.6399 11.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1117 3.4654 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7626 3.8038 10.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2975 4.6116 9.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0065 4.8513 8.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4123 5.6311 7.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9274 3.9668 9.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4391 3.7019 10.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8806 3.3365 10.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2955 2.5129 12.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5548 -0.8136 14.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9407 -1.0774 14.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7433 -0.3209 13.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1991 0.3702 12.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3362 -3.2511 13.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7862 -4.0919 13.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0024 -2.5902 12.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2087 -3.6617 16.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1948 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1 0 0 0 0 0999 V2000 - -4.2568 -3.1047 13.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8735 -2.3611 14.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5255 -2.1111 14.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7467 -2.8699 15.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3906 -2.6103 15.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2208 -1.5857 15.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6032 -1.3595 15.3238 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5348 -0.4457 14.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1779 0.3778 13.7292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1185 1.2359 13.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4181 1.2809 13.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7461 0.4870 14.7618 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8981 0.3788 15.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5910 -0.5280 16.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3781 -1.0445 16.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8363 -0.3925 15.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6611 2.1501 12.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5712 2.6353 11.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1347 3.4612 10.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7926 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0 - 2.5348 -0.4457 14.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1779 0.3778 13.7292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1185 1.2359 13.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4181 1.2809 13.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7461 0.4870 14.7618 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8981 0.3788 15.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5910 -0.5280 16.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3781 -1.0445 16.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8363 -0.3925 15.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6611 2.1501 12.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5712 2.6353 11.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1347 3.4612 10.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7926 3.8149 10.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4009 4.6318 8.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0085 4.5902 8.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8186 4.7372 9.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4761 3.7058 10.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8817 3.3521 10.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3168 2.5380 12.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5547 -0.8194 14.1898 C 0 0 0 0 0 0 0 0 0 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(1) -26.8 - -$$$$ diff --git a/atm/syk/input/ligands/CHEMBL3265027/ligand_backup.sdf b/atm/syk/input/ligands/CHEMBL3265027/ligand_backup.sdf deleted file mode 100644 index 427383e..0000000 --- a/atm/syk/input/ligands/CHEMBL3265027/ligand_backup.sdf +++ /dev/null @@ -1,91 +0,0 @@ -CHEMBL3265027 - OpenBabel10092011173D -Structure written by MMmdl. - 39 43 0 0 1 0 0 0 0 0999 V2000 - 1.6124 -1.3917 15.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2249 -1.5978 15.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5442 -0.8150 14.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9142 -1.0738 14.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5121 -2.0998 14.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7536 -2.8696 15.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3955 -2.6216 15.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5315 -0.4491 14.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1583 0.3961 13.7551 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0948 1.2419 13.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4047 1.2813 13.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7386 0.4915 14.7531 N 0 0 0 0 0 0 0 0 0 0 0 0 - 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38 1 0 - 20 21 2 0 - 20 39 1 0 - 21 22 1 0 - 21 25 1 0 - 22 23 2 0 - 22 40 1 0 - 23 24 1 0 - 24 25 1 0 - 24 41 1 0 - 25 26 2 0 - 26 42 1 0 - 27 43 1 0 -M END -> (1) -8.5 - -$$$$ diff --git a/atm/syk/input/ligands/CHEMBL3265028/ligand_backup.sdf b/atm/syk/input/ligands/CHEMBL3265028/ligand_backup.sdf deleted file mode 100644 index ac2854a..0000000 --- a/atm/syk/input/ligands/CHEMBL3265028/ligand_backup.sdf +++ /dev/null @@ -1,99 +0,0 @@ -CHEMBL3265028 - OpenBabel10092011173D -Structure written by MMmdl. - 43 47 0 0 1 0 0 0 0 0999 V2000 - -1.9509 0.6794 12.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6175 -0.2972 13.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8696 -1.0545 14.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5006 -2.0822 14.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7540 -2.8524 15.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3950 -2.6038 15.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2324 -1.5851 15.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6168 -1.3648 15.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5420 -0.4570 14.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1720 0.3831 13.7786 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1103 1.2383 13.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3968 1.2792 13.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7381 0.4944 14.7692 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8928 0.3893 15.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6110 -0.5494 16.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4002 -1.0741 16.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8444 -0.3918 15.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6282 2.1384 12.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5442 2.6282 11.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1497 3.4552 10.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8035 3.8107 10.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9910 4.6054 9.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2498 4.6130 9.5297 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3276 3.8827 10.6287 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8922 3.3455 10.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2628 2.5119 12.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5121 -0.8124 14.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6470 1.2080 11.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2045 0.2004 11.7318 H 0 0 0 0 0 0 0 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10.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8815 3.3478 10.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2640 2.5243 12.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3962 -2.6164 15.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7505 -2.8679 15.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3298 -3.2473 13.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7850 -4.0873 13.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0025 -2.5878 12.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5171 -0.4778 13.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1065 -0.0198 13.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0019 -1.9714 16.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1639 1.9590 13.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7685 0.9695 15.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2504 -0.7908 17.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5902 2.3441 11.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8565 3.8021 9.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2988 5.1235 8.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2242 3.7838 11.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5635 2.1916 12.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1890 -3.2156 16.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2053 -3.6566 16.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 28 1 0 - 1 29 1 0 - 1 30 1 0 - 2 3 1 0 - 3 4 2 0 - 3 27 1 0 - 4 5 1 0 - 4 31 1 0 - 5 6 2 0 - 5 32 1 0 - 6 7 1 0 - 6 26 1 0 - 7 8 1 0 - 7 33 1 0 - 8 9 2 0 - 8 16 1 0 - 9 10 1 0 - 10 11 2 0 - 10 17 1 0 - 11 12 1 0 - 11 34 1 0 - 12 13 1 0 - 12 16 1 0 - 13 14 2 0 - 13 35 1 0 - 14 15 1 0 - 14 36 1 0 - 15 16 2 0 - 17 18 2 0 - 17 25 1 0 - 18 19 1 0 - 18 37 1 0 - 19 20 2 0 - 19 38 1 0 - 20 21 1 0 - 20 24 1 0 - 21 22 2 0 - 21 39 1 0 - 22 23 1 0 - 23 24 1 0 - 23 40 1 0 - 24 25 2 0 - 25 41 1 0 - 26 27 2 0 - 26 42 1 0 - 27 43 1 0 -M END -> (1) -7 - -$$$$ diff --git a/atm/syk/input/ligands/CHEMBL3265029/ligand_backup.sdf b/atm/syk/input/ligands/CHEMBL3265029/ligand_backup.sdf deleted file mode 100644 index 346d78a..0000000 --- a/atm/syk/input/ligands/CHEMBL3265029/ligand_backup.sdf +++ /dev/null @@ -1,99 +0,0 @@ -CHEMBL3265029 - OpenBabel10092011173D -Structure written by MMmdl. - 43 47 0 0 1 0 0 0 0 0999 V2000 - -4.2507 -3.1011 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0 - 29 50 1 0 - 30 31 1 0 - 30 51 1 0 - 30 52 1 0 - 31 32 1 0 - 32 33 1 0 - 32 53 1 0 - 32 54 1 0 - 33 55 1 0 - 33 56 1 0 -M END -> (1) -0.44 - -$$$$ diff --git a/atm/syk/input/ligands/CHEMBL3265037/ligand.sdf b/atm/syk/input/ligands/CHEMBL3265037/ligand.sdf deleted file mode 100644 index 5ae0704..0000000 --- a/atm/syk/input/ligands/CHEMBL3265037/ligand.sdf +++ /dev/null @@ -1,126 +0,0 @@ -CHEMBL3265037 - RDKit 3D - - 56 61 0 0 1 0 0 0 0 0999 V2000 - -2.1744 0.6943 12.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7023 -0.3474 13.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9098 -1.0981 14.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5310 -0.8294 14.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2355 -1.5834 15.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6117 -1.3596 15.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5319 -0.4372 14.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1598 0.3941 13.7549 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0944 1.2396 13.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4043 1.2833 13.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7385 0.4947 14.7556 N 0 0 0 0 0 0 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14.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4732 -4.0046 15.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7007 -2.7060 15.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9904 1.1363 11.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4428 0.2907 11.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7364 1.4787 13.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0893 -0.0406 13.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0034 -1.9475 16.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1625 1.9521 13.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7773 0.9830 15.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2437 -0.8354 17.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5739 2.3509 11.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8782 3.8039 9.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3039 5.1373 8.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2154 3.7754 11.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5533 2.1677 12.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2091 -3.1801 16.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1890 -3.6122 16.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3854 -1.6032 13.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0001 -2.2760 12.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.0319 -3.7256 12.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6910 -4.5475 13.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.1314 -4.1557 16.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7486 -4.8187 15.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3882 -1.8709 16.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1072 -2.7162 16.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 34 1 0 - 1 35 1 0 - 1 36 1 0 - 2 3 1 0 - 3 4 2 0 - 3 27 1 0 - 4 5 1 0 - 4 37 1 0 - 5 6 1 0 - 5 25 2 0 - 6 7 1 0 - 6 38 1 0 - 7 8 2 0 - 7 15 1 0 - 8 9 1 0 - 9 10 2 0 - 9 16 1 0 - 10 11 1 0 - 10 39 1 0 - 11 12 1 0 - 11 15 1 0 - 12 13 2 0 - 12 40 1 0 - 13 14 1 0 - 13 41 1 0 - 14 15 2 0 - 16 17 2 0 - 16 24 1 0 - 17 18 1 0 - 17 42 1 0 - 18 19 2 0 - 18 43 1 0 - 19 20 1 0 - 19 23 1 0 - 20 21 2 0 - 20 44 1 0 - 21 22 1 0 - 22 23 1 0 - 22 45 1 0 - 23 24 2 0 - 24 46 1 0 - 25 26 1 0 - 25 47 1 0 - 26 27 2 0 - 26 48 1 0 - 27 28 1 0 - 28 29 1 0 - 28 33 1 0 - 29 30 1 0 - 29 49 1 0 - 29 50 1 0 - 30 31 1 0 - 30 51 1 0 - 30 52 1 0 - 31 32 1 0 - 32 33 1 0 - 32 53 1 0 - 32 54 1 0 - 33 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0 0 0 0 0 0 0 0 0 0 - 5.5996 -0.5416 16.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3864 -1.0493 16.3602 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8356 -0.3858 15.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6225 2.1542 12.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5396 2.6409 11.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1535 3.4630 10.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8086 3.8199 10.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9978 4.6054 9.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2423 4.6093 9.5224 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3299 3.8832 10.6368 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8842 3.3496 10.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2618 2.5164 12.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3784 -2.5892 15.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7343 -2.8306 15.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5117 -2.0982 14.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8736 -2.3467 14.7445 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6489 -2.3804 13.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4028 -3.7252 13.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2201 -3.9495 14.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4732 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0 0 0 0 - -4.6910 -4.5475 13.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.1314 -4.1557 16.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7486 -4.8187 15.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3882 -1.8709 16.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1072 -2.7162 16.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 34 1 0 0 0 0 - 1 35 1 0 0 0 0 - 1 36 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 27 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 37 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 25 2 0 0 0 0 - 6 7 1 0 0 0 0 - 6 38 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 15 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 16 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 39 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 15 1 0 0 0 0 - 12 13 2 0 0 0 0 - 12 40 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 41 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 17 2 0 0 0 0 - 16 24 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 42 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 43 1 0 0 0 0 - 19 20 1 0 0 0 0 - 19 23 1 0 0 0 0 - 20 21 2 0 0 0 0 - 20 44 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 45 1 0 0 0 0 - 23 24 2 0 0 0 0 - 24 46 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 47 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 48 1 0 0 0 0 - 27 28 1 0 0 0 0 - 28 29 1 0 0 0 0 - 28 33 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 49 1 0 0 0 0 - 29 50 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 51 1 0 0 0 0 - 30 52 1 0 0 0 0 - 31 32 1 0 0 0 0 - 32 33 1 0 0 0 0 - 32 53 1 0 0 0 0 - 32 54 1 0 0 0 0 - 33 55 1 0 0 0 0 - 33 56 1 0 0 0 0 -M END -> -0.44 - -$$$$ diff --git a/atm/syk/input/proteins/4pv0/protein.pdb b/atm/syk/input/proteins/4pv0/protein.pdb deleted file mode 100644 index f2a2751..0000000 --- a/atm/syk/input/proteins/4pv0/protein.pdb +++ /dev/null @@ -1,5444 +0,0 @@ -CRYST1 39.788 84.972 90.308 90.00 90.00 90.00 P 21 21 21 -HETATM 1 CH3 ACE A 1 23.083 -4.244 12.255 1.00 0.00 C -HETATM 2 C ACE A 1 22.789 -3.098 11.295 1.00 0.00 C -HETATM 3 O ACE A 1 23.537 -2.894 10.340 1.00 0.00 O -ATOM 4 N VAL A 2 21.696 -2.364 11.567 1.00 59.91 N -ATOM 5 CA VAL A 2 21.130 -1.259 10.781 1.00 56.51 C -ATOM 6 C VAL A 2 20.539 -1.771 9.455 1.00 55.89 C -ATOM 7 O VAL A 2 19.322 -1.816 9.343 1.00 52.34 O -ATOM 8 CB VAL A 2 22.099 -0.067 10.510 1.00 58.94 C -ATOM 9 CG1 VAL A 2 21.400 1.125 9.820 1.00 59.40 C -ATOM 10 CG2 VAL A 2 22.777 0.417 11.801 1.00 67.78 C -ATOM 11 N TYR A 3 21.380 -2.202 8.502 1.00 61.01 N -ATOM 12 CA TYR A 3 20.945 -2.941 7.319 1.00 58.74 C -ATOM 13 C TYR A 3 20.699 -4.412 7.680 1.00 57.10 C -ATOM 14 O TYR A 3 21.599 -5.074 8.197 1.00 64.47 O -ATOM 15 CB TYR A 3 21.975 -2.782 6.191 1.00 60.47 C -ATOM 16 CG TYR A 3 21.951 -1.397 5.573 1.00 59.16 C -ATOM 17 CD1 TYR A 3 20.961 -1.072 4.621 1.00 60.12 C -ATOM 18 CD2 TYR A 3 22.891 -0.422 5.967 1.00 62.20 C -ATOM 19 CE1 TYR A 3 20.914 0.218 4.060 1.00 64.54 C -ATOM 20 CE2 TYR A 3 22.842 0.870 5.407 1.00 63.67 C -ATOM 21 CZ TYR A 3 21.855 1.190 4.454 1.00 65.31 C -ATOM 22 OH TYR A 3 21.804 2.444 3.920 1.00 65.62 O -ATOM 23 N LEU A 4 19.467 -4.868 7.416 1.00 53.46 N -ATOM 24 CA LEU A 4 18.965 -6.192 7.769 1.00 55.73 C -ATOM 25 C LEU A 4 18.919 -7.105 6.539 1.00 55.97 C -ATOM 26 O LEU A 4 18.777 -6.628 5.410 1.00 51.45 O -ATOM 27 CB LEU A 4 17.543 -6.051 8.353 1.00 48.95 C -ATOM 28 CG LEU A 4 17.411 -5.125 9.580 1.00 45.31 C -ATOM 29 CD1 LEU A 4 15.934 -5.016 9.996 1.00 42.88 C -ATOM 30 CD2 LEU A 4 18.328 -5.538 10.750 1.00 43.99 C -ATOM 31 N ASP A 5 19.000 -8.416 6.807 1.00 51.64 N -ATOM 32 CA ASP A 5 18.905 -9.481 5.813 1.00 49.35 C -ATOM 33 C ASP A 5 17.422 -9.751 5.507 1.00 50.73 C -ATOM 34 O ASP A 5 16.647 -10.020 6.425 1.00 48.57 O -ATOM 35 CB ASP A 5 19.636 -10.743 6.327 1.00 56.21 C -ATOM 36 CG ASP A 5 19.764 -11.905 5.334 1.00 59.37 C -ATOM 37 OD1 ASP A 5 19.383 -11.742 4.153 1.00 61.10 O -ATOM 38 OD2 ASP A 5 20.286 -12.949 5.781 1.00 64.49 O -ATOM 39 N ARG A 6 17.063 -9.704 4.214 1.00 45.58 N -ATOM 40 CA ARG A 6 15.707 -9.976 3.738 1.00 46.60 C -ATOM 41 C ARG A 6 15.265 -11.438 3.933 1.00 52.85 C -ATOM 42 O ARG A 6 14.070 -11.666 4.124 1.00 49.31 O -ATOM 43 CB ARG A 6 15.573 -9.520 2.270 1.00 46.90 C -ATOM 44 CG ARG A 6 14.159 -9.656 1.669 1.00 49.60 C -ATOM 45 CD ARG A 6 13.125 -8.745 2.350 1.00 47.35 C -ATOM 46 NE ARG A 6 11.765 -8.959 1.842 1.00 44.69 N -ATOM 47 CZ ARG A 6 10.881 -9.846 2.321 1.00 54.77 C -ATOM 48 NH1 ARG A 6 11.212 -10.699 3.302 1.00 47.99 N -ATOM 49 NH2 ARG A 6 9.646 -9.870 1.809 1.00 57.68 N -ATOM 50 N LYS A 7 16.223 -12.383 3.927 1.00 50.82 N -ATOM 51 CA LYS A 7 15.986 -13.804 4.200 1.00 58.40 C -ATOM 52 C LYS A 7 15.542 -14.082 5.649 1.00 54.19 C -ATOM 53 O LYS A 7 14.825 -15.056 5.874 1.00 49.67 O -ATOM 54 CB LYS A 7 17.248 -14.626 3.868 1.00 57.18 C -ATOM 55 CG LYS A 7 17.644 -14.582 2.380 1.00 59.29 C -ATOM 56 CD LYS A 7 18.739 -15.592 1.995 1.00 62.34 C -ATOM 57 CE LYS A 7 18.256 -17.053 2.004 1.00 66.52 C -ATOM 58 NZ LYS A 7 19.300 -17.967 1.513 1.00 64.38 N -ATOM 59 N LEU A 8 15.965 -13.221 6.590 1.00 55.88 N -ATOM 60 CA LEU A 8 15.621 -13.291 8.011 1.00 51.49 C -ATOM 61 C LEU A 8 14.267 -12.619 8.315 1.00 47.67 C -ATOM 62 O LEU A 8 13.713 -12.897 9.376 1.00 50.66 O -ATOM 63 CB LEU A 8 16.769 -12.662 8.841 1.00 47.62 C -ATOM 64 CG LEU A 8 17.932 -13.619 9.208 1.00 52.61 C -ATOM 65 CD1 LEU A 8 18.426 -14.522 8.064 1.00 57.40 C -ATOM 66 CD2 LEU A 8 19.097 -12.846 9.851 1.00 48.98 C -ATOM 67 N LEU A 9 13.745 -11.781 7.399 1.00 43.45 N -ATOM 68 CA LEU A 9 12.426 -11.158 7.513 1.00 49.39 C -ATOM 69 C LEU A 9 11.357 -12.044 6.852 1.00 50.09 C -ATOM 70 O LEU A 9 11.560 -12.523 5.737 1.00 53.48 O -ATOM 71 CB LEU A 9 12.473 -9.742 6.888 1.00 47.69 C -ATOM 72 CG LEU A 9 11.172 -8.907 7.017 1.00 52.06 C -ATOM 73 CD1 LEU A 9 10.798 -8.617 8.491 1.00 50.61 C -ATOM 74 CD2 LEU A 9 11.251 -7.622 6.164 1.00 52.17 C -ATOM 75 N THR A 10 10.221 -12.205 7.546 1.00 44.77 N -ATOM 76 CA THR A 10 9.037 -12.913 7.066 1.00 47.64 C -ATOM 77 C THR A 10 7.822 -11.999 7.285 1.00 52.64 C -ATOM 78 O THR A 10 7.546 -11.647 8.429 1.00 49.78 O -ATOM 79 CB THR A 10 8.810 -14.229 7.859 1.00 50.34 C -ATOM 80 OG1 THR A 10 9.943 -15.063 7.716 1.00 50.68 O -ATOM 81 CG2 THR A 10 7.579 -15.040 7.413 1.00 54.87 C -ATOM 82 N LEU A 11 7.137 -11.619 6.195 1.00 53.63 N -ATOM 83 CA LEU A 11 5.996 -10.699 6.218 1.00 54.80 C -ATOM 84 C LEU A 11 4.679 -11.465 6.042 1.00 57.92 C -ATOM 85 O LEU A 11 4.603 -12.370 5.210 1.00 60.98 O -ATOM 86 CB LEU A 11 6.151 -9.670 5.073 1.00 56.59 C -ATOM 87 CG LEU A 11 7.313 -8.671 5.259 1.00 56.78 C -ATOM 88 CD1 LEU A 11 7.550 -7.847 3.978 1.00 55.04 C -ATOM 89 CD2 LEU A 11 7.123 -7.770 6.497 1.00 54.66 C -ATOM 90 N GLU A 12 3.650 -11.029 6.786 1.00 56.35 N -ATOM 91 CA GLU A 12 2.251 -11.421 6.592 1.00 61.06 C -ATOM 92 C GLU A 12 1.641 -10.623 5.423 1.00 64.30 C -ATOM 93 O GLU A 12 2.092 -9.507 5.165 1.00 67.07 O -ATOM 94 CB GLU A 12 1.469 -11.142 7.894 1.00 62.39 C -ATOM 95 CG GLU A 12 2.030 -11.882 9.130 1.00 58.95 C -ATOM 96 CD GLU A 12 1.228 -11.655 10.415 1.00 64.55 C -ATOM 97 OE1 GLU A 12 0.323 -10.791 10.415 1.00 67.37 O -ATOM 98 OE2 GLU A 12 1.546 -12.359 11.398 1.00 58.97 O -ATOM 99 N ASP A 13 0.618 -11.186 4.751 1.00 69.57 N -ATOM 100 CA ASP A 13 -0.134 -10.503 3.684 1.00 71.54 C -ATOM 101 C ASP A 13 -0.974 -9.313 4.158 1.00 70.50 C -ATOM 102 O ASP A 13 -1.015 -8.309 3.444 1.00 67.88 O -ATOM 103 CB ASP A 13 -1.020 -11.443 2.831 1.00 78.10 C -ATOM 104 CG ASP A 13 -0.242 -12.412 1.941 1.00 83.26 C -ATOM 105 OD1 ASP A 13 0.802 -11.985 1.399 1.00 83.77 O -ATOM 106 OD2 ASP A 13 -0.768 -13.524 1.722 1.00 88.71 O -ATOM 107 N LYS A 14 -1.627 -9.438 5.326 1.00 73.74 N -ATOM 108 CA LYS A 14 -2.511 -8.405 5.860 1.00 75.25 C -ATOM 109 C LYS A 14 -1.717 -7.152 6.271 1.00 68.00 C -ATOM 110 O LYS A 14 -0.763 -7.253 7.045 1.00 66.68 O -ATOM 111 CB LYS A 14 -3.319 -8.964 7.049 1.00 74.67 C -ATOM 112 CG LYS A 14 -4.518 -8.072 7.447 1.00 75.20 C -ATOM 113 CD LYS A 14 -4.885 -8.140 8.935 1.00 77.86 C -ATOM 114 CE LYS A 14 -3.910 -7.349 9.822 1.00 69.82 C -ATOM 115 NZ LYS A 14 -4.299 -7.416 11.239 1.00 74.47 N -ATOM 116 N GLU A 15 -2.161 -5.999 5.757 1.00 65.03 N -ATOM 117 CA GLU A 15 -1.678 -4.681 6.149 1.00 66.88 C -ATOM 118 C GLU A 15 -2.389 -4.247 7.438 1.00 63.37 C -ATOM 119 O GLU A 15 -3.608 -4.397 7.543 1.00 65.43 O -ATOM 120 CB GLU A 15 -1.969 -3.681 5.013 1.00 67.27 C -ATOM 121 CG GLU A 15 -1.268 -4.033 3.684 1.00 73.64 C -ATOM 122 CD GLU A 15 -1.665 -3.123 2.522 1.00 73.81 C -ATOM 123 OE1 GLU A 15 -1.428 -3.550 1.372 1.00 80.38 O -ATOM 124 OE2 GLU A 15 -2.175 -2.012 2.786 1.00 77.43 O -ATOM 125 N LEU A 16 -1.618 -3.680 8.376 1.00 59.17 N -ATOM 126 CA LEU A 16 -2.143 -3.024 9.575 1.00 56.51 C -ATOM 127 C LEU A 16 -2.664 -1.610 9.257 1.00 55.52 C -ATOM 128 O LEU A 16 -3.566 -1.139 9.950 1.00 55.43 O -ATOM 129 CB LEU A 16 -1.049 -2.950 10.664 1.00 53.72 C -ATOM 130 CG LEU A 16 -0.403 -4.291 11.077 1.00 48.14 C -ATOM 131 CD1 LEU A 16 0.816 -4.036 11.986 1.00 46.48 C -ATOM 132 CD2 LEU A 16 -1.413 -5.275 11.706 1.00 54.64 C -ATOM 133 N GLY A 17 -2.099 -0.972 8.218 1.00 55.93 N -ATOM 134 CA GLY A 17 -2.487 0.360 7.783 1.00 56.73 C -ATOM 135 C GLY A 17 -1.839 0.678 6.430 1.00 58.97 C -ATOM 136 O GLY A 17 -0.912 0.004 5.976 1.00 56.42 O -ATOM 137 N SER A 18 -2.346 1.758 5.822 1.00 62.37 N -ATOM 138 CA SER A 18 -1.859 2.401 4.600 1.00 63.61 C -ATOM 139 C SER A 18 -1.764 3.916 4.872 1.00 67.39 C -ATOM 140 O SER A 18 -2.218 4.376 5.923 1.00 67.42 O -ATOM 141 CB SER A 18 -2.859 2.139 3.452 1.00 62.32 C -ATOM 142 OG SER A 18 -3.067 0.761 3.223 1.00 72.20 O -ATOM 143 N GLY A 19 -1.216 4.687 3.920 1.00 74.05 N -ATOM 144 CA GLY A 19 -1.231 6.146 4.053 1.00 62.87 C -ATOM 145 C GLY A 19 -0.705 6.872 2.810 1.00 59.18 C -ATOM 146 O GLY A 19 -0.310 8.029 2.938 1.00 59.42 O -ATOM 147 N ASN A 20 -0.659 6.212 1.636 1.00 61.02 N -ATOM 148 CA ASN A 20 -0.134 6.702 0.347 1.00 50.85 C -ATOM 149 C ASN A 20 1.406 6.827 0.292 1.00 46.91 C -ATOM 150 O ASN A 20 1.966 6.668 -0.793 1.00 43.18 O -ATOM 151 CB ASN A 20 -0.825 8.012 -0.116 1.00 0.00 C -ATOM 152 CG ASN A 20 -0.693 8.263 -1.624 1.00 0.00 C -ATOM 153 OD1 ASN A 20 -1.062 7.417 -2.437 1.00 0.00 O -ATOM 154 ND2 ASN A 20 -0.159 9.426 -2.003 1.00 0.00 N -ATOM 155 N PHE A 21 2.069 7.014 1.450 1.00 71.63 N -ATOM 156 CA PHE A 21 3.515 6.839 1.648 1.00 68.97 C -ATOM 157 C PHE A 21 3.962 5.405 1.288 1.00 68.03 C -ATOM 158 O PHE A 21 5.114 5.199 0.910 1.00 66.02 O -ATOM 159 CB PHE A 21 3.871 7.180 3.126 1.00 67.78 C -ATOM 160 CG PHE A 21 3.580 6.110 4.183 1.00 68.52 C -ATOM 161 CD1 PHE A 21 4.486 5.044 4.385 1.00 65.15 C -ATOM 162 CD2 PHE A 21 2.325 6.060 4.827 1.00 68.97 C -ATOM 163 CE1 PHE A 21 4.137 3.972 5.196 1.00 61.29 C -ATOM 164 CE2 PHE A 21 2.008 4.994 5.662 1.00 64.99 C -ATOM 165 CZ PHE A 21 2.908 3.952 5.841 1.00 57.51 C -ATOM 166 N GLY A 22 3.027 4.457 1.453 1.00 66.23 N -ATOM 167 CA GLY A 22 3.242 3.030 1.407 1.00 63.01 C -ATOM 168 C GLY A 22 2.261 2.409 2.403 1.00 59.32 C -ATOM 169 O GLY A 22 1.143 2.899 2.586 1.00 62.50 O -ATOM 170 N THR A 23 2.683 1.291 3.003 1.00 54.81 N -ATOM 171 CA THR A 23 1.899 0.465 3.918 1.00 54.06 C -ATOM 172 C THR A 23 2.729 0.135 5.168 1.00 49.15 C -ATOM 173 O THR A 23 3.952 0.249 5.141 1.00 46.54 O -ATOM 174 CB THR A 23 1.478 -0.868 3.227 1.00 60.59 C -ATOM 175 OG1 THR A 23 2.552 -1.780 3.053 1.00 56.42 O -ATOM 176 CG2 THR A 23 0.783 -0.662 1.871 1.00 61.02 C -ATOM 177 N VAL A 24 2.048 -0.313 6.229 1.00 49.80 N -ATOM 178 CA VAL A 24 2.670 -0.974 7.371 1.00 46.14 C -ATOM 179 C VAL A 24 2.055 -2.374 7.517 1.00 47.48 C -ATOM 180 O VAL A 24 0.844 -2.533 7.365 1.00 48.03 O -ATOM 181 CB VAL A 24 2.545 -0.160 8.690 1.00 45.35 C -ATOM 182 CG1 VAL A 24 1.103 0.247 9.037 1.00 47.02 C -ATOM 183 CG2 VAL A 24 3.212 -0.863 9.892 1.00 35.80 C -ATOM 184 N LYS A 25 2.924 -3.365 7.761 1.00 46.51 N -ATOM 185 CA LYS A 25 2.574 -4.780 7.836 1.00 48.41 C -ATOM 186 C LYS A 25 3.260 -5.393 9.061 1.00 40.51 C -ATOM 187 O LYS A 25 4.372 -4.992 9.406 1.00 43.24 O -ATOM 188 CB LYS A 25 3.048 -5.509 6.556 1.00 51.02 C -ATOM 189 CG LYS A 25 2.621 -4.837 5.236 1.00 57.55 C -ATOM 190 CD LYS A 25 2.920 -5.693 3.997 1.00 57.22 C -ATOM 191 CE LYS A 25 1.801 -6.684 3.669 1.00 65.34 C -ATOM 192 NZ LYS A 25 2.250 -7.694 2.696 1.00 68.21 N -ATOM 193 N LYS A 26 2.604 -6.398 9.660 1.00 40.99 N -ATOM 194 CA LYS A 26 3.203 -7.248 10.685 1.00 44.21 C -ATOM 195 C LYS A 26 4.120 -8.299 10.034 1.00 45.34 C -ATOM 196 O LYS A 26 3.808 -8.812 8.958 1.00 46.20 O -ATOM 197 CB LYS A 26 2.079 -7.868 11.540 1.00 43.27 C -ATOM 198 CG LYS A 26 2.553 -8.871 12.610 1.00 44.21 C -ATOM 199 CD LYS A 26 1.464 -9.178 13.649 1.00 48.30 C -ATOM 200 CE LYS A 26 1.827 -10.361 14.555 1.00 45.67 C -ATOM 201 NZ LYS A 26 1.063 -10.332 15.813 1.00 50.33 N -ATOM 202 N GLY A 27 5.233 -8.594 10.713 1.00 43.56 N -ATOM 203 CA GLY A 27 6.184 -9.605 10.290 1.00 44.27 C -ATOM 204 C GLY A 27 6.941 -10.136 11.507 1.00 43.33 C -ATOM 205 O GLY A 27 6.631 -9.817 12.657 1.00 38.02 O -ATOM 206 N TYR A 28 7.949 -10.968 11.217 1.00 47.00 N -ATOM 207 CA TYR A 28 8.848 -11.600 12.178 1.00 39.61 C -ATOM 208 C TYR A 28 10.270 -11.467 11.629 1.00 44.11 C -ATOM 209 O TYR A 28 10.479 -11.762 10.452 1.00 46.02 O -ATOM 210 CB TYR A 28 8.491 -13.095 12.353 1.00 46.82 C -ATOM 211 CG TYR A 28 7.022 -13.369 12.615 1.00 45.59 C -ATOM 212 CD1 TYR A 28 6.520 -13.368 13.932 1.00 44.27 C -ATOM 213 CD2 TYR A 28 6.146 -13.577 11.528 1.00 46.72 C -ATOM 214 CE1 TYR A 28 5.144 -13.564 14.158 1.00 46.36 C -ATOM 215 CE2 TYR A 28 4.768 -13.749 11.753 1.00 48.78 C -ATOM 216 CZ TYR A 28 4.267 -13.742 13.069 1.00 47.24 C -ATOM 217 OH TYR A 28 2.930 -13.887 13.293 1.00 58.26 O -ATOM 218 N TYR A 29 11.217 -11.058 12.486 1.00 39.55 N -ATOM 219 CA TYR A 29 12.635 -11.000 12.147 1.00 44.42 C -ATOM 220 C TYR A 29 13.399 -12.013 13.004 1.00 42.32 C -ATOM 221 O TYR A 29 13.315 -11.960 14.232 1.00 40.33 O -ATOM 222 CB TYR A 29 13.181 -9.571 12.321 1.00 41.97 C -ATOM 223 CG TYR A 29 14.566 -9.414 11.719 1.00 41.62 C -ATOM 224 CD1 TYR A 29 14.698 -9.301 10.320 1.00 43.81 C -ATOM 225 CD2 TYR A 29 15.720 -9.446 12.529 1.00 37.99 C -ATOM 226 CE1 TYR A 29 15.973 -9.232 9.734 1.00 43.72 C -ATOM 227 CE2 TYR A 29 16.998 -9.377 11.939 1.00 46.43 C -ATOM 228 CZ TYR A 29 17.126 -9.273 10.540 1.00 47.78 C -ATOM 229 OH TYR A 29 18.361 -9.214 9.962 1.00 52.96 O -ATOM 230 N GLN A 30 14.132 -12.908 12.328 1.00 49.17 N -ATOM 231 CA GLN A 30 14.910 -13.971 12.950 1.00 52.37 C -ATOM 232 C GLN A 30 16.213 -13.455 13.579 1.00 52.47 C -ATOM 233 O GLN A 30 17.075 -12.931 12.873 1.00 55.28 O -ATOM 234 CB GLN A 30 15.215 -15.068 11.912 1.00 53.32 C -ATOM 235 CG GLN A 30 13.970 -15.814 11.402 1.00 57.21 C -ATOM 236 CD GLN A 30 14.327 -17.095 10.644 1.00 66.40 C -ATOM 237 OE1 GLN A 30 15.315 -17.147 9.915 1.00 62.32 O -ATOM 238 NE2 GLN A 30 13.506 -18.134 10.802 1.00 67.47 N -ATOM 239 N MET A 31 16.340 -13.710 14.887 1.00 51.92 N -ATOM 240 CA MET A 31 17.603 -13.810 15.614 1.00 59.26 C -ATOM 241 C MET A 31 18.026 -15.299 15.639 1.00 61.87 C -ATOM 242 O MET A 31 17.277 -16.166 15.184 1.00 59.68 O -ATOM 243 CB MET A 31 17.393 -13.167 17.010 1.00 61.30 C -ATOM 244 CG MET A 31 18.541 -13.250 18.036 1.00 68.92 C -ATOM 245 SD MET A 31 20.154 -12.649 17.458 1.00 76.35 S -ATOM 246 CE MET A 31 20.973 -12.371 19.049 1.00 72.38 C -ATOM 247 N LYS A 32 19.240 -15.572 16.136 1.00 69.74 N -ATOM 248 CA LYS A 32 19.866 -16.895 16.172 1.00 68.13 C -ATOM 249 C LYS A 32 19.106 -17.978 16.973 1.00 68.20 C -ATOM 250 O LYS A 32 19.258 -19.154 16.643 1.00 73.34 O -ATOM 251 CB LYS A 32 21.322 -16.712 16.655 1.00 67.65 C -ATOM 252 CG LYS A 32 22.171 -17.995 16.667 1.00 80.80 C -ATOM 253 CD LYS A 32 23.665 -17.709 16.864 1.00 78.31 C -ATOM 254 CE LYS A 32 24.504 -18.994 16.877 1.00 82.15 C -ATOM 255 NZ LYS A 32 25.941 -18.694 16.984 1.00 73.49 N -ATOM 256 N LYS A 33 18.317 -17.584 17.991 1.00 65.07 N -ATOM 257 CA LYS A 33 17.626 -18.521 18.889 1.00 63.79 C -ATOM 258 C LYS A 33 16.155 -18.140 19.155 1.00 59.58 C -ATOM 259 O LYS A 33 15.425 -18.955 19.718 1.00 56.58 O -ATOM 260 CB LYS A 33 18.454 -18.657 20.190 1.00 60.08 C -ATOM 261 CG LYS A 33 18.117 -19.912 21.019 1.00 60.36 C -ATOM 262 CD LYS A 33 19.069 -20.170 22.198 1.00 56.86 C -ATOM 263 CE LYS A 33 18.843 -19.231 23.391 1.00 48.50 C -ATOM 264 NZ LYS A 33 19.684 -19.620 24.537 1.00 51.16 N -ATOM 265 N VAL A 34 15.731 -16.937 18.739 1.00 55.83 N -ATOM 266 CA VAL A 34 14.360 -16.441 18.871 1.00 55.21 C -ATOM 267 C VAL A 34 13.947 -15.723 17.577 1.00 55.97 C -ATOM 268 O VAL A 34 14.805 -15.380 16.765 1.00 57.27 O -ATOM 269 CB VAL A 34 14.220 -15.436 20.059 1.00 51.33 C -ATOM 270 CG1 VAL A 34 14.483 -16.106 21.418 1.00 48.50 C -ATOM 271 CG2 VAL A 34 15.047 -14.139 19.920 1.00 51.26 C -ATOM 272 N VAL A 35 12.640 -15.468 17.430 1.00 43.51 N -ATOM 273 CA VAL A 35 12.120 -14.523 16.446 1.00 43.60 C -ATOM 274 C VAL A 35 11.479 -13.356 17.205 1.00 45.48 C -ATOM 275 O VAL A 35 10.832 -13.566 18.234 1.00 38.32 O -ATOM 276 CB VAL A 35 11.079 -15.160 15.483 1.00 42.86 C -ATOM 277 CG1 VAL A 35 11.696 -16.344 14.723 1.00 50.52 C -ATOM 278 CG2 VAL A 35 9.726 -15.562 16.107 1.00 45.06 C -ATOM 279 N LYS A 36 11.690 -12.145 16.678 1.00 42.88 N -ATOM 280 CA LYS A 36 11.106 -10.919 17.198 1.00 36.30 C -ATOM 281 C LYS A 36 9.968 -10.499 16.279 1.00 38.16 C -ATOM 282 O LYS A 36 10.198 -10.320 15.084 1.00 39.08 O -ATOM 283 CB LYS A 36 12.181 -9.822 17.278 1.00 42.86 C -ATOM 284 CG LYS A 36 13.251 -10.149 18.335 1.00 44.87 C -ATOM 285 CD LYS A 36 13.927 -8.920 18.954 1.00 59.58 C -ATOM 286 CE LYS A 36 12.940 -8.008 19.705 1.00 57.91 C -ATOM 287 NZ LYS A 36 13.493 -7.554 20.989 1.00 59.07 N -ATOM 288 N THR A 37 8.771 -10.325 16.859 1.00 34.04 N -ATOM 289 CA THR A 37 7.622 -9.769 16.156 1.00 30.79 C -ATOM 290 C THR A 37 7.846 -8.271 15.889 1.00 35.13 C -ATOM 291 O THR A 37 8.216 -7.538 16.809 1.00 30.01 O -ATOM 292 CB THR A 37 6.307 -9.927 16.955 1.00 35.86 C -ATOM 293 OG1 THR A 37 6.132 -11.283 17.318 1.00 42.07 O -ATOM 294 CG2 THR A 37 5.069 -9.504 16.151 1.00 37.93 C -ATOM 295 N VAL A 38 7.663 -7.869 14.625 1.00 34.87 N -ATOM 296 CA VAL A 38 8.021 -6.543 14.139 1.00 33.31 C -ATOM 297 C VAL A 38 6.894 -5.914 13.311 1.00 35.13 C -ATOM 298 O VAL A 38 6.165 -6.615 12.612 1.00 34.57 O -ATOM 299 CB VAL A 38 9.316 -6.582 13.274 1.00 35.69 C -ATOM 300 CG1 VAL A 38 10.561 -6.829 14.142 1.00 30.88 C -ATOM 301 CG2 VAL A 38 9.280 -7.574 12.094 1.00 33.29 C -ATOM 302 N ALA A 39 6.806 -4.580 13.407 1.00 34.29 N -ATOM 303 CA ALA A 39 6.024 -3.724 12.527 1.00 33.09 C -ATOM 304 C ALA A 39 6.982 -3.161 11.477 1.00 34.46 C -ATOM 305 O ALA A 39 7.987 -2.549 11.842 1.00 31.66 O -ATOM 306 CB ALA A 39 5.405 -2.589 13.348 1.00 33.50 C -ATOM 307 N VAL A 40 6.664 -3.402 10.200 1.00 30.74 N -ATOM 308 CA VAL A 40 7.518 -3.042 9.077 1.00 36.18 C -ATOM 309 C VAL A 40 6.777 -2.009 8.218 1.00 40.03 C -ATOM 310 O VAL A 40 5.771 -2.347 7.599 1.00 44.08 O -ATOM 311 CB VAL A 40 7.868 -4.278 8.203 1.00 42.85 C -ATOM 312 CG1 VAL A 40 8.858 -3.929 7.079 1.00 40.08 C -ATOM 313 CG2 VAL A 40 8.447 -5.423 9.053 1.00 34.57 C -ATOM 314 N LYS A 41 7.296 -0.772 8.214 1.00 39.58 N -ATOM 315 CA LYS A 41 6.821 0.351 7.409 1.00 45.08 C -ATOM 316 C LYS A 41 7.495 0.281 6.028 1.00 44.98 C -ATOM 317 O LYS A 41 8.700 0.498 5.941 1.00 42.37 O -ATOM 318 CB LYS A 41 7.142 1.649 8.182 1.00 43.37 C -ATOM 319 CG LYS A 41 6.720 2.954 7.488 1.00 45.90 C -ATOM 320 CD LYS A 41 7.136 4.196 8.290 1.00 40.73 C -ATOM 321 CE LYS A 41 6.726 5.512 7.614 1.00 54.93 C -ATOM 322 NZ LYS A 41 7.069 6.675 8.451 1.00 57.62 N -ATOM 323 N ILE A 42 6.709 -0.063 5.000 1.00 45.48 N -ATOM 324 CA ILE A 42 7.157 -0.402 3.651 1.00 51.25 C -ATOM 325 C ILE A 42 6.722 0.715 2.687 1.00 53.85 C -ATOM 326 O ILE A 42 5.527 0.969 2.575 1.00 51.83 O -ATOM 327 CB ILE A 42 6.488 -1.728 3.168 1.00 55.49 C -ATOM 328 CG1 ILE A 42 6.713 -2.880 4.172 1.00 50.23 C -ATOM 329 CG2 ILE A 42 6.956 -2.144 1.758 1.00 58.34 C -ATOM 330 CD1 ILE A 42 6.048 -4.200 3.782 1.00 54.99 C -ATOM 331 N LEU A 43 7.686 1.336 1.990 1.00 55.22 N -ATOM 332 CA LEU A 43 7.448 2.388 0.997 1.00 61.58 C -ATOM 333 C LEU A 43 6.924 1.814 -0.333 1.00 62.12 C -ATOM 334 O LEU A 43 7.107 0.628 -0.603 1.00 65.97 O -ATOM 335 CB LEU A 43 8.760 3.169 0.763 1.00 59.48 C -ATOM 336 CG LEU A 43 9.368 3.816 2.028 1.00 61.47 C -ATOM 337 CD1 LEU A 43 10.734 4.457 1.720 1.00 57.80 C -ATOM 338 CD2 LEU A 43 8.401 4.815 2.700 1.00 62.28 C -ATOM 339 N LYS A 44 6.310 2.675 -1.163 1.00 69.21 N -ATOM 340 CA LYS A 44 5.842 2.308 -2.508 1.00 71.47 C -ATOM 341 C LYS A 44 6.961 2.038 -3.533 1.00 73.12 C -ATOM 342 O LYS A 44 6.665 1.436 -4.564 1.00 72.50 O -ATOM 343 CB LYS A 44 4.876 3.385 -3.045 1.00 75.19 C -ATOM 344 CG LYS A 44 3.539 3.405 -2.291 1.00 73.53 C -ATOM 345 CD LYS A 44 2.369 3.936 -3.128 1.00 79.25 C -ATOM 346 CE LYS A 44 1.019 3.657 -2.453 1.00 81.34 C -ATOM 347 NZ LYS A 44 -0.103 4.067 -3.312 1.00 81.98 N -ATOM 348 N ASN A 45 8.189 2.491 -3.217 1.00 45.49 N -ATOM 349 CA ASN A 45 9.409 2.561 -4.027 1.00 46.48 C -ATOM 350 C ASN A 45 9.533 1.591 -5.211 1.00 46.57 C -ATOM 351 O ASN A 45 10.017 0.468 -5.060 1.00 47.48 O -ATOM 352 CB ASN A 45 10.640 2.480 -3.093 1.00 0.00 C -ATOM 353 CG ASN A 45 11.029 3.844 -2.520 1.00 0.00 C -ATOM 354 OD1 ASN A 45 10.248 4.490 -1.829 1.00 0.00 O -ATOM 355 ND2 ASN A 45 12.241 4.300 -2.835 1.00 0.00 N -ATOM 356 N GLU A 46 9.204 2.147 -6.387 1.00 46.56 N -ATOM 357 CA GLU A 46 9.791 1.786 -7.674 1.00 46.60 C -ATOM 358 C GLU A 46 11.239 2.323 -7.732 1.00 45.94 C -ATOM 359 O GLU A 46 11.579 3.243 -6.984 1.00 45.45 O -ATOM 360 CB GLU A 46 8.880 2.369 -8.780 1.00 0.00 C -ATOM 361 CG GLU A 46 9.336 2.103 -10.233 1.00 0.00 C -ATOM 362 CD GLU A 46 8.347 2.585 -11.301 1.00 0.00 C -ATOM 363 OE1 GLU A 46 7.329 3.213 -10.933 1.00 0.00 O -ATOM 364 OE2 GLU A 46 8.637 2.313 -12.486 1.00 0.00 O -ATOM 365 N ALA A 47 12.066 1.733 -8.611 1.00 45.12 N -ATOM 366 CA ALA A 47 13.470 2.095 -8.824 1.00 45.15 C -ATOM 367 C ALA A 47 13.661 3.581 -9.195 1.00 44.68 C -ATOM 368 O ALA A 47 13.373 3.943 -10.333 1.00 44.85 O -ATOM 369 CB ALA A 47 14.052 1.167 -9.904 1.00 0.00 C -ATOM 370 N ASN A 48 14.128 4.369 -8.203 1.00 43.43 N -ATOM 371 CA ASN A 48 14.512 5.796 -8.172 1.00 42.93 C -ATOM 372 C ASN A 48 13.847 6.563 -7.014 1.00 42.14 C -ATOM 373 O ASN A 48 14.525 7.440 -6.484 1.00 42.83 O -ATOM 374 CB ASN A 48 14.302 6.591 -9.495 1.00 0.00 C -ATOM 375 CG ASN A 48 15.423 6.412 -10.525 1.00 0.00 C -ATOM 376 OD1 ASN A 48 16.579 6.721 -10.246 1.00 0.00 O -ATOM 377 ND2 ASN A 48 15.085 5.953 -11.731 1.00 0.00 N -ATOM 378 N ASP A 49 12.569 6.266 -6.690 1.00 42.35 N -ATOM 379 CA ASP A 49 11.621 7.029 -5.842 1.00 41.75 C -ATOM 380 C ASP A 49 12.274 7.736 -4.612 1.00 41.87 C -ATOM 381 O ASP A 49 12.492 7.083 -3.591 1.00 42.26 O -ATOM 382 CB ASP A 49 10.420 6.122 -5.468 1.00 0.00 C -ATOM 383 CG ASP A 49 9.270 6.776 -4.681 1.00 0.00 C -ATOM 384 OD1 ASP A 49 8.395 6.002 -4.236 1.00 0.00 O -ATOM 385 OD2 ASP A 49 9.243 8.023 -4.579 1.00 0.00 O -ATOM 386 N PRO A 50 12.664 9.027 -4.762 1.00 75.89 N -ATOM 387 CA PRO A 50 13.704 9.620 -3.904 1.00 76.59 C -ATOM 388 C PRO A 50 13.219 10.163 -2.551 1.00 71.87 C -ATOM 389 O PRO A 50 13.826 9.823 -1.538 1.00 69.78 O -ATOM 390 CB PRO A 50 14.305 10.725 -4.789 1.00 79.04 C -ATOM 391 CG PRO A 50 13.153 11.179 -5.672 1.00 74.16 C -ATOM 392 CD PRO A 50 12.374 9.891 -5.913 1.00 71.41 C -ATOM 393 N ALA A 51 12.175 11.013 -2.553 1.00 74.51 N -ATOM 394 CA ALA A 51 11.710 11.764 -1.380 1.00 74.82 C -ATOM 395 C ALA A 51 11.325 10.877 -0.187 1.00 70.18 C -ATOM 396 O ALA A 51 11.785 11.144 0.921 1.00 69.78 O -ATOM 397 CB ALA A 51 10.546 12.683 -1.779 1.00 69.87 C -ATOM 398 N LEU A 52 10.559 9.807 -0.459 1.00 66.94 N -ATOM 399 CA LEU A 52 10.150 8.794 0.516 1.00 65.13 C -ATOM 400 C LEU A 52 11.341 8.061 1.153 1.00 63.26 C -ATOM 401 O LEU A 52 11.357 7.913 2.374 1.00 60.52 O -ATOM 402 CB LEU A 52 9.199 7.775 -0.154 1.00 70.09 C -ATOM 403 CG LEU A 52 7.837 8.355 -0.593 1.00 69.72 C -ATOM 404 CD1 LEU A 52 7.033 7.311 -1.398 1.00 72.84 C -ATOM 405 CD2 LEU A 52 7.034 8.920 0.599 1.00 71.54 C -ATOM 406 N LYS A 53 12.316 7.637 0.326 1.00 64.28 N -ATOM 407 CA LYS A 53 13.554 6.980 0.758 1.00 57.71 C -ATOM 408 C LYS A 53 14.373 7.841 1.735 1.00 57.20 C -ATOM 409 O LYS A 53 14.792 7.329 2.770 1.00 53.00 O -ATOM 410 CB LYS A 53 14.371 6.546 -0.484 1.00 57.29 C -ATOM 411 CG LYS A 53 15.817 6.082 -0.206 1.00 58.86 C -ATOM 412 CD LYS A 53 16.638 5.871 -1.488 1.00 62.34 C -ATOM 413 CE LYS A 53 18.153 5.863 -1.226 1.00 65.11 C -ATOM 414 NZ LYS A 53 18.641 7.201 -0.842 1.00 69.03 N -ATOM 415 N ASP A 54 14.578 9.122 1.388 1.00 59.93 N -ATOM 416 CA ASP A 54 15.350 10.088 2.179 1.00 60.63 C -ATOM 417 C ASP A 54 14.723 10.373 3.556 1.00 47.82 C -ATOM 418 O ASP A 54 15.460 10.463 4.537 1.00 47.67 O -ATOM 419 CB ASP A 54 15.645 11.405 1.421 1.00 66.79 C -ATOM 420 CG ASP A 54 16.298 11.243 0.039 1.00 75.08 C -ATOM 421 OD1 ASP A 54 16.809 10.139 -0.262 1.00 68.94 O -ATOM 422 OD2 ASP A 54 16.328 12.265 -0.680 1.00 78.18 O -ATOM 423 N GLU A 55 13.382 10.441 3.607 1.00 48.71 N -ATOM 424 CA GLU A 55 12.579 10.546 4.828 1.00 48.58 C -ATOM 425 C GLU A 55 12.700 9.311 5.738 1.00 50.83 C -ATOM 426 O GLU A 55 12.769 9.483 6.953 1.00 48.53 O -ATOM 427 CB GLU A 55 11.106 10.774 4.439 1.00 52.71 C -ATOM 428 CG GLU A 55 10.831 12.158 3.815 1.00 63.98 C -ATOM 429 CD GLU A 55 9.484 12.252 3.088 1.00 71.58 C -ATOM 430 OE1 GLU A 55 8.675 11.303 3.198 1.00 73.16 O -ATOM 431 OE2 GLU A 55 9.290 13.286 2.412 1.00 75.07 O -ATOM 432 N LEU A 56 12.739 8.105 5.141 1.00 49.38 N -ATOM 433 CA LEU A 56 12.879 6.830 5.850 1.00 45.34 C -ATOM 434 C LEU A 56 14.276 6.662 6.477 1.00 45.62 C -ATOM 435 O LEU A 56 14.373 6.200 7.611 1.00 42.29 O -ATOM 436 CB LEU A 56 12.571 5.657 4.892 1.00 49.06 C -ATOM 437 CG LEU A 56 12.212 4.338 5.623 1.00 52.44 C -ATOM 438 CD1 LEU A 56 10.729 4.316 6.061 1.00 48.24 C -ATOM 439 CD2 LEU A 56 12.614 3.086 4.816 1.00 44.61 C -ATOM 440 N LEU A 57 15.321 7.057 5.728 1.00 46.96 N -ATOM 441 CA LEU A 57 16.724 7.044 6.146 1.00 41.62 C -ATOM 442 C LEU A 57 16.985 8.043 7.287 1.00 45.35 C -ATOM 443 O LEU A 57 17.701 7.698 8.225 1.00 45.38 O -ATOM 444 CB LEU A 57 17.628 7.344 4.924 1.00 48.77 C -ATOM 445 CG LEU A 57 18.198 6.104 4.195 1.00 55.82 C -ATOM 446 CD1 LEU A 57 17.132 5.125 3.656 1.00 53.36 C -ATOM 447 CD2 LEU A 57 19.164 6.538 3.078 1.00 50.15 C -ATOM 448 N ALA A 58 16.373 9.236 7.202 1.00 47.80 N -ATOM 449 CA ALA A 58 16.413 10.268 8.237 1.00 49.20 C -ATOM 450 C ALA A 58 15.662 9.863 9.518 1.00 41.63 C -ATOM 451 O ALA A 58 16.181 10.106 10.606 1.00 39.43 O -ATOM 452 CB ALA A 58 15.874 11.583 7.658 1.00 42.90 C -ATOM 453 N GLU A 59 14.494 9.211 9.368 1.00 42.91 N -ATOM 454 CA GLU A 59 13.699 8.635 10.458 1.00 41.04 C -ATOM 455 C GLU A 59 14.449 7.512 11.191 1.00 45.20 C -ATOM 456 O GLU A 59 14.468 7.504 12.421 1.00 41.71 O -ATOM 457 CB GLU A 59 12.331 8.177 9.903 1.00 42.84 C -ATOM 458 CG GLU A 59 11.410 7.450 10.910 1.00 39.65 C -ATOM 459 CD GLU A 59 10.012 7.135 10.367 1.00 47.48 C -ATOM 460 OE1 GLU A 59 9.827 7.174 9.129 1.00 50.57 O -ATOM 461 OE2 GLU A 59 9.136 6.840 11.210 1.00 46.27 O -ATOM 462 N ALA A 60 15.091 6.622 10.416 1.00 44.02 N -ATOM 463 CA ALA A 60 15.948 5.546 10.903 1.00 42.08 C -ATOM 464 C ALA A 60 17.172 6.054 11.678 1.00 42.21 C -ATOM 465 O ALA A 60 17.497 5.481 12.715 1.00 38.04 O -ATOM 466 CB ALA A 60 16.384 4.669 9.719 1.00 44.22 C -ATOM 467 N ASN A 61 17.795 7.140 11.184 1.00 40.99 N -ATOM 468 CA ASN A 61 18.926 7.809 11.825 1.00 41.88 C -ATOM 469 C ASN A 61 18.554 8.447 13.175 1.00 43.22 C -ATOM 470 O ASN A 61 19.367 8.374 14.094 1.00 39.70 O -ATOM 471 CB ASN A 61 19.537 8.861 10.872 1.00 51.53 C -ATOM 472 CG ASN A 61 20.981 9.223 11.233 1.00 53.53 C -ATOM 473 OD1 ASN A 61 21.865 8.369 11.203 1.00 54.08 O -ATOM 474 ND2 ASN A 61 21.228 10.490 11.570 1.00 56.98 N -ATOM 475 N VAL A 62 17.339 9.018 13.288 1.00 41.16 N -ATOM 476 CA VAL A 62 16.799 9.535 14.548 1.00 37.50 C -ATOM 477 C VAL A 62 16.580 8.401 15.567 1.00 39.68 C -ATOM 478 O VAL A 62 17.173 8.472 16.639 1.00 38.13 O -ATOM 479 CB VAL A 62 15.483 10.353 14.363 1.00 40.30 C -ATOM 480 CG1 VAL A 62 14.719 10.654 15.673 1.00 38.01 C -ATOM 481 CG2 VAL A 62 15.743 11.678 13.624 1.00 39.94 C -ATOM 482 N MET A 63 15.788 7.374 15.199 1.00 40.57 N -ATOM 483 CA MET A 63 15.427 6.231 16.053 1.00 45.88 C -ATOM 484 C MET A 63 16.616 5.401 16.564 1.00 42.45 C -ATOM 485 O MET A 63 16.549 4.901 17.687 1.00 41.70 O -ATOM 486 CB MET A 63 14.434 5.307 15.324 1.00 38.12 C -ATOM 487 CG MET A 63 13.059 5.940 15.080 1.00 43.38 C -ATOM 488 SD MET A 63 11.854 4.829 14.305 1.00 42.63 S -ATOM 489 CE MET A 63 11.382 3.843 15.749 1.00 40.95 C -ATOM 490 N GLN A 64 17.680 5.300 15.750 1.00 45.40 N -ATOM 491 CA GLN A 64 18.954 4.649 16.070 1.00 44.63 C -ATOM 492 C GLN A 64 19.673 5.247 17.296 1.00 47.21 C -ATOM 493 O GLN A 64 20.368 4.515 18.000 1.00 53.09 O -ATOM 494 CB GLN A 64 19.833 4.702 14.802 1.00 52.77 C -ATOM 495 CG GLN A 64 21.238 4.079 14.930 1.00 60.14 C -ATOM 496 CD GLN A 64 21.993 3.972 13.600 1.00 62.68 C -ATOM 497 OE1 GLN A 64 22.851 3.107 13.458 1.00 63.64 O -ATOM 498 NE2 GLN A 64 21.709 4.844 12.628 1.00 73.24 N -ATOM 499 N GLN A 65 19.481 6.556 17.526 1.00 44.99 N -ATOM 500 CA GLN A 65 20.079 7.315 18.624 1.00 43.54 C -ATOM 501 C GLN A 65 19.242 7.282 19.918 1.00 45.41 C -ATOM 502 O GLN A 65 19.762 7.694 20.954 1.00 45.31 O -ATOM 503 CB GLN A 65 20.298 8.770 18.157 1.00 43.49 C -ATOM 504 CG GLN A 65 21.267 8.889 16.964 1.00 48.61 C -ATOM 505 CD GLN A 65 21.384 10.330 16.467 1.00 48.43 C -ATOM 506 OE1 GLN A 65 21.924 11.186 17.163 1.00 52.20 O -ATOM 507 NE2 GLN A 65 20.887 10.607 15.261 1.00 51.02 N -ATOM 508 N LEU A 66 17.978 6.822 19.848 1.00 45.54 N -ATOM 509 CA LEU A 66 17.040 6.837 20.972 1.00 45.67 C -ATOM 510 C LEU A 66 17.036 5.483 21.693 1.00 42.91 C -ATOM 511 O LEU A 66 16.917 4.440 21.048 1.00 47.44 O -ATOM 512 CB LEU A 66 15.616 7.202 20.489 1.00 36.12 C -ATOM 513 CG LEU A 66 15.531 8.483 19.632 1.00 44.45 C -ATOM 514 CD1 LEU A 66 14.086 8.786 19.217 1.00 41.01 C -ATOM 515 CD2 LEU A 66 16.217 9.715 20.255 1.00 41.34 C -ATOM 516 N ASP A 67 17.132 5.547 23.028 1.00 43.00 N -ATOM 517 CA ASP A 67 17.175 4.401 23.927 1.00 44.65 C -ATOM 518 C ASP A 67 16.446 4.806 25.219 1.00 42.82 C -ATOM 519 O ASP A 67 17.050 5.409 26.109 1.00 41.83 O -ATOM 520 CB ASP A 67 18.630 3.921 24.157 1.00 57.38 C -ATOM 521 CG ASP A 67 18.771 2.697 25.071 1.00 59.27 C -ATOM 522 OD1 ASP A 67 17.817 1.890 25.129 1.00 61.29 O -ATOM 523 OD2 ASP A 67 19.872 2.555 25.647 1.00 67.42 O -ATOM 524 N ASN A 68 15.147 4.480 25.270 1.00 40.25 N -ATOM 525 CA ASN A 68 14.240 4.776 26.377 1.00 41.59 C -ATOM 526 C ASN A 68 13.102 3.730 26.352 1.00 30.79 C -ATOM 527 O ASN A 68 12.693 3.341 25.255 1.00 35.46 O -ATOM 528 CB ASN A 68 13.726 6.225 26.198 1.00 33.67 C -ATOM 529 CG ASN A 68 12.834 6.716 27.341 1.00 37.16 C -ATOM 530 OD1 ASN A 68 11.612 6.658 27.243 1.00 34.69 O -ATOM 531 ND2 ASN A 68 13.437 7.182 28.436 1.00 34.44 N -ATOM 532 N PRO A 69 12.590 3.287 27.528 1.00 37.89 N -ATOM 533 CA PRO A 69 11.430 2.371 27.588 1.00 37.11 C -ATOM 534 C PRO A 69 10.143 2.852 26.890 1.00 35.05 C -ATOM 535 O PRO A 69 9.365 2.007 26.457 1.00 36.40 O -ATOM 536 CB PRO A 69 11.181 2.170 29.094 1.00 37.14 C -ATOM 537 CG PRO A 69 12.517 2.465 29.748 1.00 34.95 C -ATOM 538 CD PRO A 69 13.087 3.575 28.877 1.00 37.86 C -ATOM 539 N TYR A 70 9.939 4.174 26.793 1.00 35.17 N -ATOM 540 CA TYR A 70 8.705 4.793 26.301 1.00 32.06 C -ATOM 541 C TYR A 70 8.859 5.380 24.891 1.00 29.99 C -ATOM 542 O TYR A 70 8.099 6.274 24.521 1.00 23.90 O -ATOM 543 CB TYR A 70 8.229 5.842 27.323 1.00 28.74 C -ATOM 544 CG TYR A 70 8.189 5.305 28.740 1.00 32.99 C -ATOM 545 CD1 TYR A 70 7.291 4.271 29.069 1.00 31.69 C -ATOM 546 CD2 TYR A 70 9.102 5.777 29.706 1.00 34.91 C -ATOM 547 CE1 TYR A 70 7.312 3.697 30.352 1.00 35.60 C -ATOM 548 CE2 TYR A 70 9.120 5.206 30.993 1.00 35.10 C -ATOM 549 CZ TYR A 70 8.226 4.166 31.315 1.00 38.59 C -ATOM 550 OH TYR A 70 8.237 3.612 32.561 1.00 48.88 O -ATOM 551 N ILE A 71 9.816 4.844 24.120 1.00 32.76 N -ATOM 552 CA ILE A 71 10.012 5.129 22.704 1.00 29.30 C -ATOM 553 C ILE A 71 10.198 3.786 21.980 1.00 31.86 C -ATOM 554 O ILE A 71 10.900 2.911 22.493 1.00 34.84 O -ATOM 555 CB ILE A 71 11.240 6.063 22.473 1.00 34.04 C -ATOM 556 CG1 ILE A 71 10.927 7.489 22.985 1.00 34.30 C -ATOM 557 CG2 ILE A 71 11.733 6.117 21.008 1.00 30.89 C -ATOM 558 CD1 ILE A 71 12.131 8.433 23.020 1.00 38.08 C -ATOM 559 N VAL A 72 9.563 3.656 20.802 1.00 30.12 N -ATOM 560 CA VAL A 72 9.655 2.482 19.934 1.00 32.23 C -ATOM 561 C VAL A 72 11.096 2.264 19.436 1.00 34.39 C -ATOM 562 O VAL A 72 11.710 3.190 18.905 1.00 31.13 O -ATOM 563 CB VAL A 72 8.688 2.580 18.715 1.00 32.55 C -ATOM 564 CG1 VAL A 72 8.922 1.527 17.609 1.00 32.30 C -ATOM 565 CG2 VAL A 72 7.221 2.494 19.174 1.00 30.80 C -ATOM 566 N ARG A 73 11.589 1.033 19.625 1.00 37.00 N -ATOM 567 CA ARG A 73 12.899 0.592 19.164 1.00 40.77 C -ATOM 568 C ARG A 73 12.846 0.239 17.675 1.00 36.58 C -ATOM 569 O ARG A 73 12.010 -0.570 17.272 1.00 36.33 O -ATOM 570 CB ARG A 73 13.355 -0.635 19.982 1.00 39.91 C -ATOM 571 CG ARG A 73 13.484 -0.384 21.495 1.00 45.05 C -ATOM 572 CD ARG A 73 14.703 0.474 21.868 1.00 51.48 C -ATOM 573 NE ARG A 73 14.656 0.882 23.278 1.00 59.50 N -ATOM 574 CZ ARG A 73 15.177 0.235 24.334 1.00 63.76 C -ATOM 575 NH1 ARG A 73 15.875 -0.901 24.194 1.00 67.43 N -ATOM 576 NH2 ARG A 73 14.993 0.744 25.557 1.00 55.89 N -ATOM 577 N MET A 74 13.785 0.809 16.908 1.00 38.42 N -ATOM 578 CA MET A 74 14.090 0.361 15.556 1.00 39.25 C -ATOM 579 C MET A 74 14.993 -0.883 15.633 1.00 37.05 C -ATOM 580 O MET A 74 15.976 -0.871 16.375 1.00 34.07 O -ATOM 581 CB MET A 74 14.761 1.508 14.775 1.00 42.06 C -ATOM 582 CG MET A 74 15.038 1.161 13.305 1.00 47.10 C -ATOM 583 SD MET A 74 16.087 2.323 12.407 1.00 53.77 S -ATOM 584 CE MET A 74 17.698 1.965 13.151 1.00 42.22 C -ATOM 585 N ILE A 75 14.661 -1.908 14.836 1.00 33.44 N -ATOM 586 CA ILE A 75 15.504 -3.087 14.625 1.00 39.21 C -ATOM 587 C ILE A 75 16.497 -2.819 13.475 1.00 41.63 C -ATOM 588 O ILE A 75 17.673 -3.155 13.609 1.00 40.58 O -ATOM 589 CB ILE A 75 14.655 -4.347 14.282 1.00 38.06 C -ATOM 590 CG1 ILE A 75 13.570 -4.626 15.346 1.00 37.43 C -ATOM 591 CG2 ILE A 75 15.485 -5.626 14.032 1.00 45.64 C -ATOM 592 CD1 ILE A 75 14.089 -4.777 16.785 1.00 42.66 C -ATOM 593 N GLY A 76 16.018 -2.172 12.400 1.00 37.26 N -ATOM 594 CA GLY A 76 16.862 -1.739 11.297 1.00 38.34 C -ATOM 595 C GLY A 76 16.004 -1.346 10.091 1.00 41.87 C -ATOM 596 O GLY A 76 14.792 -1.170 10.186 1.00 38.12 O -ATOM 597 N ILE A 77 16.682 -1.208 8.948 1.00 42.91 N -ATOM 598 CA ILE A 77 16.148 -0.947 7.616 1.00 46.29 C -ATOM 599 C ILE A 77 16.532 -2.097 6.665 1.00 47.11 C -ATOM 600 O ILE A 77 17.509 -2.799 6.917 1.00 45.01 O -ATOM 601 CB ILE A 77 16.698 0.393 7.038 1.00 47.63 C -ATOM 602 CG1 ILE A 77 18.240 0.544 7.146 1.00 52.24 C -ATOM 603 CG2 ILE A 77 15.962 1.581 7.680 1.00 43.77 C -ATOM 604 CD1 ILE A 77 18.802 1.809 6.481 1.00 55.87 C -ATOM 605 N CYS A 78 15.748 -2.283 5.595 1.00 46.92 N -ATOM 606 CA CYS A 78 15.929 -3.364 4.627 1.00 52.55 C -ATOM 607 C CYS A 78 15.562 -2.849 3.227 1.00 56.05 C -ATOM 608 O CYS A 78 14.522 -2.212 3.068 1.00 55.32 O -ATOM 609 CB CYS A 78 15.130 -4.622 5.042 1.00 53.89 C -ATOM 610 SG CYS A 78 15.412 -6.037 3.939 1.00 60.18 S -ATOM 611 N GLU A 79 16.427 -3.142 2.245 1.00 56.49 N -ATOM 612 CA GLU A 79 16.279 -2.757 0.844 1.00 56.07 C -ATOM 613 C GLU A 79 16.157 -4.038 0.006 1.00 55.61 C -ATOM 614 O GLU A 79 17.156 -4.731 -0.194 1.00 51.22 O -ATOM 615 CB GLU A 79 17.498 -1.894 0.449 1.00 56.32 C -ATOM 616 CG GLU A 79 17.516 -1.441 -1.028 1.00 56.97 C -ATOM 617 CD GLU A 79 18.734 -0.591 -1.403 1.00 58.98 C -ATOM 618 OE1 GLU A 79 19.703 -0.553 -0.611 1.00 58.14 O -ATOM 619 OE2 GLU A 79 18.669 0.025 -2.489 1.00 60.13 O -ATOM 620 N ALA A 80 14.932 -4.329 -0.457 1.00 54.99 N -ATOM 621 CA ALA A 80 14.618 -5.501 -1.272 1.00 52.17 C -ATOM 622 C ALA A 80 13.630 -5.091 -2.372 1.00 53.37 C -ATOM 623 O ALA A 80 13.990 -4.228 -3.173 1.00 53.11 O -ATOM 624 CB ALA A 80 14.143 -6.640 -0.360 1.00 52.52 C -ATOM 625 N GLU A 81 12.417 -5.680 -2.402 1.00 51.92 N -ATOM 626 CA GLU A 81 11.333 -5.322 -3.330 1.00 53.77 C -ATOM 627 C GLU A 81 10.877 -3.850 -3.217 1.00 58.65 C -ATOM 628 O GLU A 81 10.362 -3.299 -4.188 1.00 60.87 O -ATOM 629 CB GLU A 81 10.145 -6.313 -3.202 1.00 56.64 C -ATOM 630 CG GLU A 81 9.328 -6.323 -1.880 1.00 55.86 C -ATOM 631 CD GLU A 81 9.822 -7.286 -0.791 1.00 58.52 C -ATOM 632 OE1 GLU A 81 11.051 -7.470 -0.660 1.00 51.59 O -ATOM 633 OE2 GLU A 81 8.951 -7.834 -0.082 1.00 56.50 O -ATOM 634 N SER A 82 11.128 -3.248 -2.047 1.00 55.66 N -ATOM 635 CA SER A 82 10.982 -1.836 -1.721 1.00 55.03 C -ATOM 636 C SER A 82 11.729 -1.554 -0.404 1.00 53.86 C -ATOM 637 O SER A 82 12.214 -2.483 0.248 1.00 53.54 O -ATOM 638 CB SER A 82 9.489 -1.439 -1.706 1.00 57.72 C -ATOM 639 OG SER A 82 8.754 -2.229 -0.796 1.00 63.23 O -ATOM 640 N TRP A 83 11.840 -0.264 -0.053 1.00 51.09 N -ATOM 641 CA TRP A 83 12.462 0.197 1.189 1.00 51.61 C -ATOM 642 C TRP A 83 11.551 -0.032 2.398 1.00 48.80 C -ATOM 643 O TRP A 83 10.360 0.262 2.327 1.00 47.41 O -ATOM 644 CB TRP A 83 12.821 1.679 1.063 1.00 53.44 C -ATOM 645 CG TRP A 83 14.015 1.966 0.216 1.00 52.96 C -ATOM 646 CD1 TRP A 83 14.011 2.129 -1.124 1.00 52.58 C -ATOM 647 CD2 TRP A 83 15.414 2.009 0.621 1.00 52.44 C -ATOM 648 NE1 TRP A 83 15.297 2.351 -1.567 1.00 53.77 N -ATOM 649 CE2 TRP A 83 16.206 2.288 -0.532 1.00 52.94 C -ATOM 650 CE3 TRP A 83 16.099 1.836 1.848 1.00 50.23 C -ATOM 651 CZ2 TRP A 83 17.603 2.420 -0.468 1.00 54.99 C -ATOM 652 CZ3 TRP A 83 17.503 1.944 1.920 1.00 55.41 C -ATOM 653 CH2 TRP A 83 18.253 2.243 0.766 1.00 57.03 C -ATOM 654 N MET A 84 12.149 -0.559 3.474 1.00 46.02 N -ATOM 655 CA MET A 84 11.459 -1.004 4.678 1.00 45.68 C -ATOM 656 C MET A 84 12.174 -0.474 5.921 1.00 42.90 C -ATOM 657 O MET A 84 13.402 -0.485 5.955 1.00 41.02 O -ATOM 658 CB MET A 84 11.412 -2.543 4.694 1.00 47.40 C -ATOM 659 CG MET A 84 10.653 -3.131 3.500 1.00 51.46 C -ATOM 660 SD MET A 84 10.464 -4.928 3.527 1.00 59.43 S -ATOM 661 CE MET A 84 11.549 -5.324 2.136 1.00 54.45 C -ATOM 662 N LEU A 85 11.384 -0.066 6.924 1.00 42.29 N -ATOM 663 CA LEU A 85 11.829 0.313 8.262 1.00 39.57 C -ATOM 664 C LEU A 85 11.170 -0.658 9.248 1.00 37.31 C -ATOM 665 O LEU A 85 9.960 -0.590 9.456 1.00 36.66 O -ATOM 666 CB LEU A 85 11.448 1.786 8.533 1.00 39.74 C -ATOM 667 CG LEU A 85 11.804 2.314 9.942 1.00 42.20 C -ATOM 668 CD1 LEU A 85 13.321 2.402 10.150 1.00 42.30 C -ATOM 669 CD2 LEU A 85 11.138 3.671 10.213 1.00 48.47 C -ATOM 670 N VAL A 86 11.992 -1.549 9.813 1.00 35.78 N -ATOM 671 CA VAL A 86 11.595 -2.619 10.719 1.00 37.59 C -ATOM 672 C VAL A 86 11.784 -2.138 12.171 1.00 34.99 C -ATOM 673 O VAL A 86 12.876 -1.701 12.535 1.00 28.40 O -ATOM 674 CB VAL A 86 12.487 -3.874 10.489 1.00 38.40 C -ATOM 675 CG1 VAL A 86 12.103 -5.068 11.380 1.00 36.85 C -ATOM 676 CG2 VAL A 86 12.480 -4.329 9.014 1.00 34.53 C -ATOM 677 N MET A 87 10.706 -2.217 12.962 1.00 32.52 N -ATOM 678 CA MET A 87 10.630 -1.768 14.354 1.00 33.19 C -ATOM 679 C MET A 87 10.060 -2.897 15.219 1.00 31.19 C -ATOM 680 O MET A 87 9.285 -3.697 14.702 1.00 31.54 O -ATOM 681 CB MET A 87 9.687 -0.545 14.424 1.00 29.43 C -ATOM 682 CG MET A 87 10.161 0.684 13.627 1.00 34.29 C -ATOM 683 SD MET A 87 8.898 1.966 13.403 1.00 33.34 S -ATOM 684 CE MET A 87 7.906 1.213 12.084 1.00 35.98 C -ATOM 685 N GLU A 88 10.385 -2.911 16.528 1.00 29.63 N -ATOM 686 CA GLU A 88 9.716 -3.755 17.533 1.00 35.24 C -ATOM 687 C GLU A 88 8.209 -3.481 17.553 1.00 33.59 C -ATOM 688 O GLU A 88 7.841 -2.321 17.710 1.00 30.73 O -ATOM 689 CB GLU A 88 10.233 -3.455 18.958 1.00 36.20 C -ATOM 690 CG GLU A 88 11.504 -4.204 19.378 1.00 50.96 C -ATOM 691 CD GLU A 88 11.698 -4.178 20.899 1.00 56.80 C -ATOM 692 OE1 GLU A 88 11.406 -3.129 21.514 1.00 54.59 O -ATOM 693 OE2 GLU A 88 12.116 -5.224 21.435 1.00 59.90 O -ATOM 694 N MET A 89 7.385 -4.533 17.429 1.00 30.72 N -ATOM 695 CA MET A 89 5.928 -4.422 17.439 1.00 31.27 C -ATOM 696 C MET A 89 5.379 -3.973 18.807 1.00 34.24 C -ATOM 697 O MET A 89 5.694 -4.586 19.827 1.00 30.24 O -ATOM 698 CB MET A 89 5.316 -5.765 16.988 1.00 34.43 C -ATOM 699 CG MET A 89 3.776 -5.812 16.958 1.00 35.71 C -ATOM 700 SD MET A 89 2.973 -4.602 15.875 1.00 36.41 S -ATOM 701 CE MET A 89 3.197 -5.439 14.287 1.00 33.56 C -ATOM 702 N ALA A 90 4.518 -2.946 18.769 1.00 30.21 N -ATOM 703 CA ALA A 90 3.625 -2.541 19.846 1.00 28.25 C -ATOM 704 C ALA A 90 2.237 -3.070 19.463 1.00 27.99 C -ATOM 705 O ALA A 90 1.552 -2.450 18.648 1.00 31.69 O -ATOM 706 CB ALA A 90 3.666 -1.010 19.970 1.00 31.37 C -ATOM 707 N GLU A 91 1.911 -4.262 19.994 1.00 30.35 N -ATOM 708 CA GLU A 91 0.827 -5.153 19.560 1.00 31.14 C -ATOM 709 C GLU A 91 -0.584 -4.545 19.500 1.00 34.71 C -ATOM 710 O GLU A 91 -1.310 -4.847 18.554 1.00 35.38 O -ATOM 711 CB GLU A 91 0.811 -6.410 20.459 1.00 36.56 C -ATOM 712 CG GLU A 91 2.042 -7.334 20.334 1.00 38.40 C -ATOM 713 CD GLU A 91 2.169 -8.091 19.006 1.00 44.51 C -ATOM 714 OE1 GLU A 91 1.199 -8.106 18.215 1.00 48.99 O -ATOM 715 OE2 GLU A 91 3.253 -8.679 18.807 1.00 48.17 O -ATOM 716 N LEU A 92 -0.953 -3.721 20.496 1.00 29.62 N -ATOM 717 CA LEU A 92 -2.284 -3.111 20.584 1.00 32.55 C -ATOM 718 C LEU A 92 -2.451 -1.863 19.697 1.00 31.35 C -ATOM 719 O LEU A 92 -3.593 -1.475 19.455 1.00 32.60 O -ATOM 720 CB LEU A 92 -2.637 -2.804 22.055 1.00 32.22 C -ATOM 721 CG LEU A 92 -2.738 -4.030 22.988 1.00 35.28 C -ATOM 722 CD1 LEU A 92 -3.186 -3.592 24.394 1.00 34.87 C -ATOM 723 CD2 LEU A 92 -3.653 -5.144 22.444 1.00 39.75 C -ATOM 724 N GLY A 93 -1.344 -1.295 19.189 1.00 28.81 N -ATOM 725 CA GLY A 93 -1.354 -0.250 18.167 1.00 28.17 C -ATOM 726 C GLY A 93 -1.796 1.122 18.711 1.00 27.24 C -ATOM 727 O GLY A 93 -1.700 1.353 19.917 1.00 24.78 O -ATOM 728 N PRO A 94 -2.232 2.046 17.818 1.00 28.61 N -ATOM 729 CA PRO A 94 -2.550 3.457 18.131 1.00 27.62 C -ATOM 730 C PRO A 94 -3.507 3.678 19.313 1.00 30.05 C -ATOM 731 O PRO A 94 -4.558 3.041 19.368 1.00 27.61 O -ATOM 732 CB PRO A 94 -3.132 3.997 16.815 1.00 27.48 C -ATOM 733 CG PRO A 94 -2.448 3.173 15.741 1.00 34.13 C -ATOM 734 CD PRO A 94 -2.346 1.799 16.378 1.00 29.75 C -ATOM 735 N LEU A 95 -3.103 4.569 20.234 1.00 27.29 N -ATOM 736 CA LEU A 95 -3.831 4.943 21.450 1.00 23.96 C -ATOM 737 C LEU A 95 -5.235 5.501 21.163 1.00 28.20 C -ATOM 738 O LEU A 95 -6.164 5.144 21.885 1.00 28.22 O -ATOM 739 CB LEU A 95 -2.972 5.931 22.277 1.00 26.76 C -ATOM 740 CG LEU A 95 -3.573 6.415 23.617 1.00 25.86 C -ATOM 741 CD1 LEU A 95 -3.719 5.263 24.626 1.00 22.23 C -ATOM 742 CD2 LEU A 95 -2.765 7.595 24.200 1.00 25.78 C -ATOM 743 N ASN A 96 -5.372 6.327 20.108 1.00 25.99 N -ATOM 744 CA ASN A 96 -6.655 6.890 19.678 1.00 29.53 C -ATOM 745 C ASN A 96 -7.669 5.801 19.269 1.00 31.34 C -ATOM 746 O ASN A 96 -8.775 5.790 19.802 1.00 29.80 O -ATOM 747 CB ASN A 96 -6.470 7.995 18.605 1.00 24.75 C -ATOM 748 CG ASN A 96 -6.063 7.528 17.199 1.00 32.75 C -ATOM 749 OD1 ASN A 96 -5.267 6.606 17.042 1.00 30.09 O -ATOM 750 ND2 ASN A 96 -6.627 8.159 16.169 1.00 33.60 N -ATOM 751 N LYS A 97 -7.247 4.866 18.398 1.00 29.98 N -ATOM 752 CA LYS A 97 -8.026 3.704 17.974 1.00 33.17 C -ATOM 753 C LYS A 97 -8.393 2.781 19.140 1.00 37.96 C -ATOM 754 O LYS A 97 -9.537 2.337 19.206 1.00 35.66 O -ATOM 755 CB LYS A 97 -7.240 2.889 16.934 1.00 38.44 C -ATOM 756 CG LYS A 97 -7.164 3.493 15.526 1.00 36.83 C -ATOM 757 CD LYS A 97 -6.264 2.661 14.592 1.00 43.60 C -ATOM 758 CE LYS A 97 -6.698 1.199 14.392 1.00 47.81 C -ATOM 759 NZ LYS A 97 -5.720 0.462 13.575 1.00 48.30 N -ATOM 760 N TYR A 98 -7.425 2.518 20.036 1.00 33.60 N -ATOM 761 CA TYR A 98 -7.613 1.648 21.191 1.00 33.44 C -ATOM 762 C TYR A 98 -8.688 2.178 22.150 1.00 35.75 C -ATOM 763 O TYR A 98 -9.555 1.404 22.541 1.00 33.22 O -ATOM 764 CB TYR A 98 -6.274 1.401 21.913 1.00 29.84 C -ATOM 765 CG TYR A 98 -6.373 0.363 23.019 1.00 29.25 C -ATOM 766 CD1 TYR A 98 -6.266 -1.006 22.700 1.00 33.85 C -ATOM 767 CD2 TYR A 98 -6.617 0.753 24.353 1.00 32.75 C -ATOM 768 CE1 TYR A 98 -6.419 -1.981 23.704 1.00 37.72 C -ATOM 769 CE2 TYR A 98 -6.768 -0.222 25.358 1.00 33.04 C -ATOM 770 CZ TYR A 98 -6.675 -1.589 25.033 1.00 37.44 C -ATOM 771 OH TYR A 98 -6.837 -2.532 26.005 1.00 41.90 O -ATOM 772 N LEU A 99 -8.636 3.478 22.479 1.00 32.80 N -ATOM 773 CA LEU A 99 -9.585 4.126 23.385 1.00 33.46 C -ATOM 774 C LEU A 99 -10.984 4.333 22.775 1.00 33.02 C -ATOM 775 O LEU A 99 -11.954 4.307 23.532 1.00 35.94 O -ATOM 776 CB LEU A 99 -9.002 5.460 23.873 1.00 28.58 C -ATOM 777 CG LEU A 99 -7.758 5.332 24.776 1.00 31.97 C -ATOM 778 CD1 LEU A 99 -7.112 6.708 24.976 1.00 28.43 C -ATOM 779 CD2 LEU A 99 -8.066 4.660 26.130 1.00 34.88 C -ATOM 780 N GLN A 100 -11.083 4.481 21.439 1.00 32.68 N -ATOM 781 CA GLN A 100 -12.353 4.451 20.699 1.00 31.23 C -ATOM 782 C GLN A 100 -13.096 3.111 20.856 1.00 41.31 C -ATOM 783 O GLN A 100 -14.318 3.104 20.990 1.00 42.75 O -ATOM 784 CB GLN A 100 -12.115 4.722 19.198 1.00 35.98 C -ATOM 785 CG GLN A 100 -11.820 6.186 18.820 1.00 34.50 C -ATOM 786 CD GLN A 100 -11.230 6.304 17.407 1.00 36.74 C -ATOM 787 OE1 GLN A 100 -11.382 5.409 16.577 1.00 40.38 O -ATOM 788 NE2 GLN A 100 -10.558 7.416 17.111 1.00 33.62 N -ATOM 789 N GLN A 101 -12.326 2.013 20.836 1.00 36.62 N -ATOM 790 CA GLN A 101 -12.803 0.636 20.938 1.00 41.10 C -ATOM 791 C GLN A 101 -12.972 0.154 22.391 1.00 42.41 C -ATOM 792 O GLN A 101 -13.686 -0.824 22.608 1.00 41.81 O -ATOM 793 CB GLN A 101 -11.802 -0.266 20.187 1.00 37.77 C -ATOM 794 CG GLN A 101 -11.758 -0.009 18.666 1.00 45.84 C -ATOM 795 CD GLN A 101 -10.508 -0.606 18.014 1.00 50.90 C -ATOM 796 OE1 GLN A 101 -10.062 -1.690 18.380 1.00 58.62 O -ATOM 797 NE2 GLN A 101 -9.943 0.095 17.029 1.00 57.41 N -ATOM 798 N ASN A 102 -12.306 0.825 23.348 1.00 38.19 N -ATOM 799 CA ASN A 102 -12.247 0.455 24.764 1.00 39.34 C -ATOM 800 C ASN A 102 -12.565 1.702 25.602 1.00 40.94 C -ATOM 801 O ASN A 102 -11.667 2.314 26.182 1.00 41.60 O -ATOM 802 CB ASN A 102 -10.861 -0.151 25.112 1.00 34.03 C -ATOM 803 CG ASN A 102 -10.555 -1.471 24.400 1.00 42.69 C -ATOM 804 OD1 ASN A 102 -10.970 -2.532 24.859 1.00 39.77 O -ATOM 805 ND2 ASN A 102 -9.821 -1.416 23.287 1.00 36.46 N -ATOM 806 N ARG A 103 -13.856 2.066 25.624 1.00 47.40 N -ATOM 807 CA ARG A 103 -14.384 3.259 26.290 1.00 47.65 C -ATOM 808 C ARG A 103 -14.515 3.140 27.821 1.00 46.86 C -ATOM 809 O ARG A 103 -14.772 4.160 28.461 1.00 46.73 O -ATOM 810 CB ARG A 103 -15.732 3.632 25.644 1.00 49.35 C -ATOM 811 CG ARG A 103 -15.604 3.968 24.150 1.00 50.45 C -ATOM 812 CD ARG A 103 -16.883 4.590 23.573 1.00 60.42 C -ATOM 813 NE ARG A 103 -16.808 4.732 22.112 1.00 64.44 N -ATOM 814 CZ ARG A 103 -16.022 5.584 21.429 1.00 61.31 C -ATOM 815 NH1 ARG A 103 -15.225 6.465 22.053 1.00 60.24 N -ATOM 816 NH2 ARG A 103 -16.042 5.558 20.090 1.00 56.87 N -ATOM 817 N HIS A 104 -14.325 1.931 28.379 1.00 50.55 N -ATOM 818 CA HIS A 104 -14.372 1.656 29.820 1.00 53.64 C -ATOM 819 C HIS A 104 -12.976 1.482 30.443 1.00 49.11 C -ATOM 820 O HIS A 104 -12.893 1.058 31.597 1.00 47.27 O -ATOM 821 CB HIS A 104 -15.296 0.456 30.108 1.00 59.97 C -ATOM 822 CG HIS A 104 -16.690 0.615 29.559 1.00 63.36 C -ATOM 823 ND1 HIS A 104 -17.103 0.021 28.361 1.00 67.15 N -ATOM 824 CD2 HIS A 104 -17.737 1.346 30.081 1.00 62.97 C -ATOM 825 CE1 HIS A 104 -18.362 0.411 28.209 1.00 67.61 C -ATOM 826 NE2 HIS A 104 -18.790 1.198 29.196 1.00 68.99 N -ATOM 827 N VAL A 105 -11.910 1.865 29.712 1.00 41.87 N -ATOM 828 CA VAL A 105 -10.565 2.076 30.258 1.00 38.39 C -ATOM 829 C VAL A 105 -10.621 3.182 31.328 1.00 41.56 C -ATOM 830 O VAL A 105 -11.107 4.275 31.038 1.00 43.11 O -ATOM 831 CB VAL A 105 -9.550 2.470 29.141 1.00 36.96 C -ATOM 832 CG1 VAL A 105 -8.196 3.018 29.637 1.00 37.90 C -ATOM 833 CG2 VAL A 105 -9.280 1.272 28.220 1.00 36.17 C -ATOM 834 N LYS A 106 -10.187 2.850 32.552 1.00 38.12 N -ATOM 835 CA LYS A 106 -10.311 3.717 33.723 1.00 38.02 C -ATOM 836 C LYS A 106 -9.453 4.983 33.619 1.00 40.59 C -ATOM 837 O LYS A 106 -8.466 5.011 32.885 1.00 36.59 O -ATOM 838 CB LYS A 106 -9.977 2.914 34.995 1.00 40.61 C -ATOM 839 CG LYS A 106 -11.007 1.811 35.285 1.00 41.31 C -ATOM 840 CD LYS A 106 -10.820 1.169 36.666 1.00 51.65 C -ATOM 841 CE LYS A 106 -11.832 0.044 36.920 1.00 57.83 C -ATOM 842 NZ LYS A 106 -11.696 -0.509 38.278 1.00 64.35 N -ATOM 843 N ASP A 107 -9.859 6.013 34.371 1.00 38.18 N -ATOM 844 CA ASP A 107 -9.211 7.320 34.400 1.00 37.76 C -ATOM 845 C ASP A 107 -7.753 7.254 34.909 1.00 38.19 C -ATOM 846 O ASP A 107 -6.890 7.902 34.320 1.00 31.02 O -ATOM 847 CB ASP A 107 -10.061 8.311 35.210 1.00 41.85 C -ATOM 848 CG ASP A 107 -9.584 9.746 35.052 1.00 48.34 C -ATOM 849 OD1 ASP A 107 -9.759 10.277 33.934 1.00 48.40 O -ATOM 850 OD2 ASP A 107 -9.063 10.276 36.055 1.00 45.79 O -ATOM 851 N LYS A 108 -7.499 6.420 35.936 1.00 40.94 N -ATOM 852 CA LYS A 108 -6.167 6.082 36.452 1.00 40.26 C -ATOM 853 C LYS A 108 -5.239 5.475 35.383 1.00 31.63 C -ATOM 854 O LYS A 108 -4.044 5.767 35.385 1.00 33.09 O -ATOM 855 CB LYS A 108 -6.323 5.139 37.666 1.00 38.65 C -ATOM 856 CG LYS A 108 -4.993 4.690 38.312 1.00 48.43 C -ATOM 857 CD LYS A 108 -5.162 3.864 39.597 1.00 57.26 C -ATOM 858 CE LYS A 108 -5.792 2.483 39.359 1.00 51.01 C -ATOM 859 NZ LYS A 108 -5.798 1.684 40.595 1.00 61.19 N -ATOM 860 N ASN A 109 -5.816 4.656 34.488 1.00 33.34 N -ATOM 861 CA ASN A 109 -5.132 4.040 33.355 1.00 31.46 C -ATOM 862 C ASN A 109 -4.752 5.070 32.277 1.00 33.38 C -ATOM 863 O ASN A 109 -3.652 4.969 31.743 1.00 29.23 O -ATOM 864 CB ASN A 109 -6.023 2.928 32.760 1.00 31.13 C -ATOM 865 CG ASN A 109 -5.294 1.791 32.038 1.00 34.86 C -ATOM 866 OD1 ASN A 109 -5.822 0.685 31.981 1.00 35.16 O -ATOM 867 ND2 ASN A 109 -4.116 2.036 31.464 1.00 29.71 N -ATOM 868 N ILE A 110 -5.623 6.051 31.991 1.00 30.99 N -ATOM 869 CA ILE A 110 -5.316 7.127 31.041 1.00 30.29 C -ATOM 870 C ILE A 110 -4.187 8.036 31.566 1.00 31.98 C -ATOM 871 O ILE A 110 -3.286 8.357 30.794 1.00 29.06 O -ATOM 872 CB ILE A 110 -6.554 8.002 30.691 1.00 29.51 C -ATOM 873 CG1 ILE A 110 -7.672 7.154 30.046 1.00 29.94 C -ATOM 874 CG2 ILE A 110 -6.228 9.195 29.763 1.00 30.65 C -ATOM 875 CD1 ILE A 110 -9.050 7.828 30.087 1.00 36.72 C -ATOM 876 N ILE A 111 -4.230 8.367 32.871 1.00 31.25 N -ATOM 877 CA ILE A 111 -3.198 9.121 33.590 1.00 30.27 C -ATOM 878 C ILE A 111 -1.824 8.416 33.561 1.00 31.35 C -ATOM 879 O ILE A 111 -0.819 9.090 33.337 1.00 33.82 O -ATOM 880 CB ILE A 111 -3.612 9.422 35.063 1.00 32.85 C -ATOM 881 CG1 ILE A 111 -4.839 10.358 35.106 1.00 34.38 C -ATOM 882 CG2 ILE A 111 -2.486 10.019 35.939 1.00 37.61 C -ATOM 883 CD1 ILE A 111 -5.602 10.330 36.432 1.00 43.71 C -ATOM 884 N GLU A 112 -1.818 7.081 33.735 1.00 32.71 N -ATOM 885 CA GLU A 112 -0.640 6.219 33.612 1.00 36.15 C -ATOM 886 C GLU A 112 -0.004 6.284 32.212 1.00 31.14 C -ATOM 887 O GLU A 112 1.208 6.465 32.118 1.00 29.19 O -ATOM 888 CB GLU A 112 -1.023 4.770 33.990 1.00 31.62 C -ATOM 889 CG GLU A 112 0.117 3.731 33.887 1.00 34.90 C -ATOM 890 CD GLU A 112 -0.337 2.307 34.209 1.00 40.03 C -ATOM 891 OE1 GLU A 112 -1.523 1.997 33.958 1.00 44.07 O -ATOM 892 OE2 GLU A 112 0.518 1.533 34.690 1.00 39.80 O -ATOM 893 N LEU A 113 -0.832 6.143 31.163 1.00 25.62 N -ATOM 894 CA LEU A 113 -0.402 6.113 29.764 1.00 29.13 C -ATOM 895 C LEU A 113 0.150 7.458 29.267 1.00 31.85 C -ATOM 896 O LEU A 113 1.187 7.450 28.606 1.00 28.93 O -ATOM 897 CB LEU A 113 -1.556 5.630 28.862 1.00 27.45 C -ATOM 898 CG LEU A 113 -1.967 4.158 29.082 1.00 32.75 C -ATOM 899 CD1 LEU A 113 -3.301 3.872 28.375 1.00 30.51 C -ATOM 900 CD2 LEU A 113 -0.870 3.151 28.695 1.00 27.87 C -ATOM 901 N VAL A 114 -0.506 8.584 29.606 1.00 31.65 N -ATOM 902 CA VAL A 114 -0.003 9.918 29.258 1.00 28.90 C -ATOM 903 C VAL A 114 1.236 10.314 30.090 1.00 32.31 C -ATOM 904 O VAL A 114 2.069 11.052 29.568 1.00 31.58 O -ATOM 905 CB VAL A 114 -1.075 11.043 29.350 1.00 33.98 C -ATOM 906 CG1 VAL A 114 -2.261 10.784 28.402 1.00 30.06 C -ATOM 907 CG2 VAL A 114 -1.565 11.374 30.769 1.00 33.71 C -ATOM 908 N HIS A 115 1.384 9.782 31.322 1.00 35.27 N -ATOM 909 CA HIS A 115 2.604 9.921 32.125 1.00 34.72 C -ATOM 910 C HIS A 115 3.807 9.190 31.501 1.00 30.56 C -ATOM 911 O HIS A 115 4.907 9.738 31.524 1.00 33.48 O -ATOM 912 CB HIS A 115 2.378 9.497 33.592 1.00 36.08 C -ATOM 913 CG HIS A 115 3.610 9.637 34.456 1.00 34.68 C -ATOM 914 ND1 HIS A 115 4.139 8.572 35.191 1.00 36.37 N -ATOM 915 CD2 HIS A 115 4.440 10.731 34.603 1.00 39.06 C -ATOM 916 CE1 HIS A 115 5.266 9.039 35.708 1.00 36.21 C -ATOM 917 NE2 HIS A 115 5.504 10.306 35.374 1.00 39.82 N -ATOM 918 N GLN A 116 3.580 8.002 30.922 1.00 31.05 N -ATOM 919 CA GLN A 116 4.588 7.250 30.171 1.00 30.25 C -ATOM 920 C GLN A 116 5.081 7.988 28.920 1.00 28.70 C -ATOM 921 O GLN A 116 6.287 8.010 28.678 1.00 32.08 O -ATOM 922 CB GLN A 116 4.051 5.852 29.839 1.00 30.99 C -ATOM 923 CG GLN A 116 3.972 4.947 31.083 1.00 34.31 C -ATOM 924 CD GLN A 116 3.143 3.685 30.857 1.00 33.10 C -ATOM 925 OE1 GLN A 116 2.404 3.572 29.882 1.00 31.94 O -ATOM 926 NE2 GLN A 116 3.244 2.733 31.783 1.00 38.74 N -ATOM 927 N VAL A 117 4.156 8.651 28.206 1.00 28.33 N -ATOM 928 CA VAL A 117 4.474 9.543 27.092 1.00 26.44 C -ATOM 929 C VAL A 117 5.252 10.794 27.556 1.00 25.75 C -ATOM 930 O VAL A 117 6.195 11.177 26.872 1.00 26.13 O -ATOM 931 CB VAL A 117 3.198 9.964 26.309 1.00 25.10 C -ATOM 932 CG1 VAL A 117 3.431 11.038 25.224 1.00 23.95 C -ATOM 933 CG2 VAL A 117 2.519 8.744 25.661 1.00 22.62 C -ATOM 934 N SER A 118 4.909 11.375 28.721 1.00 26.07 N -ATOM 935 CA SER A 118 5.632 12.514 29.303 1.00 26.67 C -ATOM 936 C SER A 118 7.072 12.174 29.745 1.00 33.32 C -ATOM 937 O SER A 118 7.934 13.041 29.629 1.00 33.69 O -ATOM 938 CB SER A 118 4.790 13.174 30.417 1.00 30.57 C -ATOM 939 OG SER A 118 4.944 12.562 31.679 1.00 33.88 O -ATOM 940 N MET A 119 7.316 10.926 30.194 1.00 31.89 N -ATOM 941 CA MET A 119 8.650 10.394 30.492 1.00 36.35 C -ATOM 942 C MET A 119 9.480 10.141 29.221 1.00 34.04 C -ATOM 943 O MET A 119 10.684 10.400 29.238 1.00 35.09 O -ATOM 944 CB MET A 119 8.548 9.106 31.338 1.00 33.15 C -ATOM 945 CG MET A 119 8.139 9.358 32.798 1.00 39.53 C -ATOM 946 SD MET A 119 8.218 7.905 33.883 1.00 42.09 S -ATOM 947 CE MET A 119 6.827 6.932 33.255 1.00 40.67 C -ATOM 948 N GLY A 120 8.830 9.678 28.140 1.00 33.24 N -ATOM 949 CA GLY A 120 9.464 9.467 26.839 1.00 31.18 C -ATOM 950 C GLY A 120 9.824 10.801 26.171 1.00 32.97 C -ATOM 951 O GLY A 120 10.891 10.904 25.569 1.00 28.85 O -ATOM 952 N MET A 121 8.965 11.823 26.318 1.00 28.96 N -ATOM 953 CA MET A 121 9.189 13.179 25.821 1.00 33.13 C -ATOM 954 C MET A 121 10.172 13.995 26.674 1.00 33.71 C -ATOM 955 O MET A 121 10.828 14.873 26.118 1.00 30.28 O -ATOM 956 CB MET A 121 7.849 13.919 25.700 1.00 27.82 C -ATOM 957 CG MET A 121 6.934 13.446 24.558 1.00 25.49 C -ATOM 958 SD MET A 121 7.635 13.459 22.880 1.00 28.07 S -ATOM 959 CE MET A 121 8.280 15.147 22.798 1.00 27.35 C -ATOM 960 N LYS A 122 10.292 13.686 27.978 1.00 33.78 N -ATOM 961 CA LYS A 122 11.316 14.244 28.863 1.00 35.28 C -ATOM 962 C LYS A 122 12.722 13.789 28.454 1.00 35.70 C -ATOM 963 O LYS A 122 13.615 14.629 28.381 1.00 39.29 O -ATOM 964 CB LYS A 122 10.984 13.923 30.334 1.00 40.75 C -ATOM 965 CG LYS A 122 12.037 14.405 31.347 1.00 44.52 C -ATOM 966 CD LYS A 122 11.576 14.206 32.793 1.00 45.71 C -ATOM 967 CE LYS A 122 12.603 14.712 33.812 1.00 52.37 C -ATOM 968 NZ LYS A 122 12.043 14.685 35.171 1.00 54.25 N -ATOM 969 N TYR A 123 12.871 12.495 28.122 1.00 36.18 N -ATOM 970 CA TYR A 123 14.081 11.943 27.514 1.00 36.96 C -ATOM 971 C TYR A 123 14.414 12.587 26.155 1.00 37.85 C -ATOM 972 O TYR A 123 15.588 12.841 25.892 1.00 37.82 O -ATOM 973 CB TYR A 123 13.959 10.407 27.412 1.00 34.12 C -ATOM 974 CG TYR A 123 15.036 9.741 26.570 1.00 37.75 C -ATOM 975 CD1 TYR A 123 16.292 9.442 27.133 1.00 38.61 C -ATOM 976 CD2 TYR A 123 14.805 9.484 25.202 1.00 35.60 C -ATOM 977 CE1 TYR A 123 17.313 8.896 26.331 1.00 40.58 C -ATOM 978 CE2 TYR A 123 15.821 8.931 24.401 1.00 37.22 C -ATOM 979 CZ TYR A 123 17.080 8.647 24.964 1.00 42.94 C -ATOM 980 OH TYR A 123 18.076 8.139 24.185 1.00 37.97 O -ATOM 981 N LEU A 124 13.385 12.830 25.327 1.00 33.00 N -ATOM 982 CA LEU A 124 13.517 13.427 23.999 1.00 36.67 C -ATOM 983 C LEU A 124 13.966 14.900 24.064 1.00 36.25 C -ATOM 984 O LEU A 124 14.812 15.300 23.266 1.00 35.59 O -ATOM 985 CB LEU A 124 12.187 13.239 23.229 1.00 38.36 C -ATOM 986 CG LEU A 124 12.351 13.000 21.716 1.00 41.95 C -ATOM 987 CD1 LEU A 124 13.182 11.738 21.409 1.00 38.49 C -ATOM 988 CD2 LEU A 124 10.985 12.947 21.013 1.00 37.94 C -ATOM 989 N GLU A 125 13.449 15.641 25.060 1.00 34.81 N -ATOM 990 CA GLU A 125 13.860 16.996 25.431 1.00 36.08 C -ATOM 991 C GLU A 125 15.319 17.069 25.916 1.00 43.19 C -ATOM 992 O GLU A 125 16.063 17.926 25.440 1.00 41.50 O -ATOM 993 CB GLU A 125 12.854 17.570 26.457 1.00 36.58 C -ATOM 994 CG GLU A 125 13.266 18.902 27.121 1.00 40.16 C -ATOM 995 CD GLU A 125 12.184 19.424 28.060 1.00 47.97 C -ATOM 996 OE1 GLU A 125 12.297 19.166 29.279 1.00 52.65 O -ATOM 997 OE2 GLU A 125 11.243 20.064 27.541 1.00 53.89 O -ATOM 998 N GLU A 126 15.696 16.155 26.829 1.00 38.49 N -ATOM 999 CA GLU A 126 17.054 15.989 27.361 1.00 41.83 C -ATOM 1000 C GLU A 126 18.088 15.633 26.276 1.00 39.73 C -ATOM 1001 O GLU A 126 19.218 16.114 26.346 1.00 48.03 O -ATOM 1002 CB GLU A 126 17.034 14.915 28.469 1.00 44.23 C -ATOM 1003 CG GLU A 126 16.380 15.389 29.787 1.00 53.40 C -ATOM 1004 CD GLU A 126 16.113 14.267 30.801 1.00 48.81 C -ATOM 1005 OE1 GLU A 126 16.300 13.081 30.446 1.00 54.12 O -ATOM 1006 OE2 GLU A 126 15.704 14.621 31.929 1.00 54.70 O -ATOM 1007 N SER A 127 17.669 14.835 25.280 1.00 40.77 N -ATOM 1008 CA SER A 127 18.473 14.442 24.120 1.00 36.52 C -ATOM 1009 C SER A 127 18.557 15.538 23.035 1.00 41.13 C -ATOM 1010 O SER A 127 19.325 15.370 22.088 1.00 40.43 O -ATOM 1011 CB SER A 127 17.892 13.138 23.534 1.00 40.84 C -ATOM 1012 OG SER A 127 18.043 12.064 24.440 1.00 40.47 O -ATOM 1013 N ASN A 128 17.769 16.622 23.174 1.00 36.12 N -ATOM 1014 CA ASN A 128 17.626 17.748 22.238 1.00 39.48 C -ATOM 1015 C ASN A 128 17.153 17.298 20.843 1.00 37.71 C -ATOM 1016 O ASN A 128 17.677 17.753 19.828 1.00 32.46 O -ATOM 1017 CB ASN A 128 18.901 18.633 22.199 1.00 43.77 C -ATOM 1018 CG ASN A 128 19.198 19.337 23.526 1.00 43.44 C -ATOM 1019 OD1 ASN A 128 20.222 19.080 24.152 1.00 51.50 O -ATOM 1020 ND2 ASN A 128 18.313 20.242 23.951 1.00 49.69 N -ATOM 1021 N PHE A 129 16.134 16.430 20.841 1.00 32.86 N -ATOM 1022 CA PHE A 129 15.329 16.087 19.677 1.00 34.46 C -ATOM 1023 C PHE A 129 13.949 16.722 19.839 1.00 31.14 C -ATOM 1024 O PHE A 129 13.389 16.694 20.936 1.00 31.38 O -ATOM 1025 CB PHE A 129 15.182 14.559 19.554 1.00 32.51 C -ATOM 1026 CG PHE A 129 16.380 13.842 18.971 1.00 33.91 C -ATOM 1027 CD1 PHE A 129 16.468 13.603 17.584 1.00 35.61 C -ATOM 1028 CD2 PHE A 129 17.482 13.534 19.793 1.00 40.53 C -ATOM 1029 CE1 PHE A 129 17.601 12.994 17.062 1.00 35.50 C -ATOM 1030 CE2 PHE A 129 18.609 12.935 19.252 1.00 40.25 C -ATOM 1031 CZ PHE A 129 18.663 12.661 17.892 1.00 37.08 C -ATOM 1032 N VAL A 130 13.411 17.230 18.726 1.00 27.66 N -ATOM 1033 CA VAL A 130 12.027 17.669 18.622 1.00 29.29 C -ATOM 1034 C VAL A 130 11.260 16.646 17.775 1.00 27.38 C -ATOM 1035 O VAL A 130 11.776 16.196 16.753 1.00 26.98 O -ATOM 1036 CB VAL A 130 11.920 19.089 18.010 1.00 32.97 C -ATOM 1037 CG1 VAL A 130 12.542 20.106 18.976 1.00 32.45 C -ATOM 1038 CG2 VAL A 130 12.506 19.273 16.598 1.00 30.43 C -ATOM 1039 N HIS A 131 10.068 16.257 18.254 1.00 26.99 N -ATOM 1040 CA HIS A 131 9.248 15.208 17.654 1.00 27.55 C -ATOM 1041 C HIS A 131 8.509 15.702 16.401 1.00 24.42 C -ATOM 1042 O HIS A 131 8.643 15.086 15.347 1.00 25.31 O -ATOM 1043 CB HIS A 131 8.290 14.608 18.700 1.00 24.75 C -ATOM 1044 CG HIS A 131 7.642 13.327 18.239 1.00 28.27 C -ATOM 1045 ND1 HIS A 131 6.544 13.317 17.376 1.00 26.44 N -ATOM 1046 CD2 HIS A 131 7.997 12.025 18.518 1.00 26.51 C -ATOM 1047 CE1 HIS A 131 6.287 12.036 17.158 1.00 23.95 C -ATOM 1048 NE2 HIS A 131 7.121 11.226 17.805 1.00 26.83 N -ATOM 1049 N ARG A 132 7.761 16.808 16.542 1.00 23.76 N -ATOM 1050 CA ARG A 132 7.020 17.494 15.476 1.00 25.31 C -ATOM 1051 C ARG A 132 5.809 16.725 14.899 1.00 27.06 C -ATOM 1052 O ARG A 132 5.282 17.156 13.877 1.00 29.52 O -ATOM 1053 CB ARG A 132 7.961 18.027 14.361 1.00 25.80 C -ATOM 1054 CG ARG A 132 9.153 18.851 14.882 1.00 29.53 C -ATOM 1055 CD ARG A 132 10.073 19.420 13.791 1.00 32.27 C -ATOM 1056 NE ARG A 132 9.353 20.247 12.813 1.00 37.01 N -ATOM 1057 CZ ARG A 132 9.180 19.996 11.505 1.00 37.94 C -ATOM 1058 NH1 ARG A 132 9.702 18.912 10.918 1.00 37.60 N -ATOM 1059 NH2 ARG A 132 8.466 20.858 10.771 1.00 38.92 N -ATOM 1060 N ASP A 133 5.343 15.646 15.550 1.00 25.94 N -ATOM 1061 CA ASP A 133 4.127 14.924 15.151 1.00 30.72 C -ATOM 1062 C ASP A 133 3.556 14.162 16.365 1.00 24.22 C -ATOM 1063 O ASP A 133 3.098 13.028 16.227 1.00 24.59 O -ATOM 1064 CB ASP A 133 4.360 14.026 13.898 1.00 31.46 C -ATOM 1065 CG ASP A 133 3.094 13.627 13.123 1.00 38.38 C -ATOM 1066 OD1 ASP A 133 1.979 14.023 13.529 1.00 35.68 O -ATOM 1067 OD2 ASP A 133 3.261 12.907 12.117 1.00 40.98 O -ATOM 1068 N LEU A 134 3.626 14.780 17.556 1.00 23.52 N -ATOM 1069 CA LEU A 134 3.198 14.167 18.809 1.00 25.02 C -ATOM 1070 C LEU A 134 1.667 14.248 18.943 1.00 24.35 C -ATOM 1071 O LEU A 134 1.128 15.287 19.321 1.00 26.62 O -ATOM 1072 CB LEU A 134 3.966 14.823 19.974 1.00 25.15 C -ATOM 1073 CG LEU A 134 3.680 14.196 21.351 1.00 25.52 C -ATOM 1074 CD1 LEU A 134 4.182 12.740 21.459 1.00 25.45 C -ATOM 1075 CD2 LEU A 134 4.251 15.075 22.462 1.00 27.38 C -ATOM 1076 N ALA A 135 1.009 13.133 18.609 1.00 24.46 N -ATOM 1077 CA ALA A 135 -0.439 12.962 18.613 1.00 22.27 C -ATOM 1078 C ALA A 135 -0.774 11.559 19.133 1.00 21.32 C -ATOM 1079 O ALA A 135 0.099 10.689 19.136 1.00 21.12 O -ATOM 1080 CB ALA A 135 -0.944 13.161 17.175 1.00 21.20 C -ATOM 1081 N ALA A 136 -2.034 11.353 19.554 1.00 20.48 N -ATOM 1082 CA ALA A 136 -2.518 10.069 20.078 1.00 20.12 C -ATOM 1083 C ALA A 136 -2.463 8.902 19.070 1.00 21.54 C -ATOM 1084 O ALA A 136 -2.298 7.762 19.497 1.00 22.89 O -ATOM 1085 CB ALA A 136 -3.930 10.246 20.652 1.00 19.58 C -ATOM 1086 N ARG A 137 -2.525 9.194 17.757 1.00 24.12 N -ATOM 1087 CA ARG A 137 -2.298 8.218 16.683 1.00 26.49 C -ATOM 1088 C ARG A 137 -0.864 7.650 16.650 1.00 27.38 C -ATOM 1089 O ARG A 137 -0.685 6.525 16.187 1.00 23.31 O -ATOM 1090 CB ARG A 137 -2.688 8.834 15.319 1.00 27.68 C -ATOM 1091 CG ARG A 137 -1.819 10.028 14.887 1.00 28.91 C -ATOM 1092 CD ARG A 137 -2.091 10.530 13.467 1.00 36.52 C -ATOM 1093 NE ARG A 137 -1.334 11.763 13.218 1.00 46.97 N -ATOM 1094 CZ ARG A 137 -1.706 12.989 13.621 1.00 44.97 C -ATOM 1095 NH1 ARG A 137 -0.872 14.020 13.455 1.00 43.46 N -ATOM 1096 NH2 ARG A 137 -2.891 13.199 14.208 1.00 49.52 N -ATOM 1097 N ASN A 138 0.113 8.437 17.129 1.00 23.26 N -ATOM 1098 CA ASN A 138 1.544 8.122 17.120 1.00 26.12 C -ATOM 1099 C ASN A 138 2.054 7.693 18.505 1.00 24.72 C -ATOM 1100 O ASN A 138 3.249 7.439 18.638 1.00 28.97 O -ATOM 1101 CB ASN A 138 2.320 9.337 16.557 1.00 26.17 C -ATOM 1102 CG ASN A 138 2.024 9.598 15.075 1.00 30.67 C -ATOM 1103 OD1 ASN A 138 1.666 8.688 14.330 1.00 31.07 O -ATOM 1104 ND2 ASN A 138 2.197 10.839 14.627 1.00 24.78 N -ATOM 1105 N VAL A 139 1.151 7.538 19.486 1.00 24.74 N -ATOM 1106 CA VAL A 139 1.409 6.776 20.703 1.00 22.42 C -ATOM 1107 C VAL A 139 0.853 5.367 20.465 1.00 27.95 C -ATOM 1108 O VAL A 139 -0.325 5.238 20.137 1.00 23.26 O -ATOM 1109 CB VAL A 139 0.695 7.387 21.936 1.00 24.56 C -ATOM 1110 CG1 VAL A 139 0.825 6.532 23.214 1.00 21.86 C -ATOM 1111 CG2 VAL A 139 1.221 8.798 22.219 1.00 23.42 C -ATOM 1112 N LEU A 140 1.713 4.354 20.614 1.00 24.89 N -ATOM 1113 CA LEU A 140 1.381 2.955 20.375 1.00 27.21 C -ATOM 1114 C LEU A 140 1.456 2.183 21.690 1.00 24.62 C -ATOM 1115 O LEU A 140 2.399 2.369 22.457 1.00 27.59 O -ATOM 1116 CB LEU A 140 2.361 2.345 19.356 1.00 26.15 C -ATOM 1117 CG LEU A 140 2.476 3.104 18.020 1.00 33.59 C -ATOM 1118 CD1 LEU A 140 3.431 2.355 17.089 1.00 31.84 C -ATOM 1119 CD2 LEU A 140 1.127 3.350 17.323 1.00 32.07 C -ATOM 1120 N LEU A 141 0.464 1.314 21.908 1.00 25.45 N -ATOM 1121 CA LEU A 141 0.336 0.510 23.113 1.00 27.86 C -ATOM 1122 C LEU A 141 0.974 -0.868 22.905 1.00 27.00 C -ATOM 1123 O LEU A 141 0.624 -1.573 21.959 1.00 26.27 O -ATOM 1124 CB LEU A 141 -1.161 0.395 23.462 1.00 27.76 C -ATOM 1125 CG LEU A 141 -1.814 1.713 23.929 1.00 28.02 C -ATOM 1126 CD1 LEU A 141 -3.313 1.498 24.208 1.00 29.41 C -ATOM 1127 CD2 LEU A 141 -1.092 2.348 25.133 1.00 29.15 C -ATOM 1128 N VAL A 142 1.887 -1.224 23.819 1.00 31.06 N -ATOM 1129 CA VAL A 142 2.473 -2.559 23.946 1.00 31.27 C -ATOM 1130 C VAL A 142 1.509 -3.462 24.740 1.00 30.33 C -ATOM 1131 O VAL A 142 1.238 -4.587 24.322 1.00 29.86 O -ATOM 1132 CB VAL A 142 3.832 -2.505 24.702 1.00 31.20 C -ATOM 1133 CG1 VAL A 142 4.496 -3.884 24.897 1.00 34.31 C -ATOM 1134 CG2 VAL A 142 4.822 -1.553 24.014 1.00 34.98 C -ATOM 1135 N THR A 143 0.983 -2.907 25.842 1.00 30.13 N -ATOM 1136 CA THR A 143 -0.121 -3.426 26.643 1.00 32.18 C -ATOM 1137 C THR A 143 -1.069 -2.249 26.962 1.00 31.97 C -ATOM 1138 O THR A 143 -0.753 -1.099 26.645 1.00 31.37 O -ATOM 1139 CB THR A 143 0.374 -4.074 27.972 1.00 31.91 C -ATOM 1140 OG1 THR A 143 0.717 -3.133 28.973 1.00 31.10 O -ATOM 1141 CG2 THR A 143 1.512 -5.091 27.808 1.00 36.26 C -ATOM 1142 N GLN A 144 -2.202 -2.545 27.624 1.00 33.14 N -ATOM 1143 CA GLN A 144 -3.138 -1.547 28.157 1.00 35.51 C -ATOM 1144 C GLN A 144 -2.484 -0.573 29.168 1.00 28.91 C -ATOM 1145 O GLN A 144 -2.966 0.547 29.304 1.00 34.57 O -ATOM 1146 CB GLN A 144 -4.352 -2.288 28.768 1.00 38.59 C -ATOM 1147 CG GLN A 144 -5.505 -1.369 29.237 1.00 43.19 C -ATOM 1148 CD GLN A 144 -6.681 -2.077 29.922 1.00 44.71 C -ATOM 1149 OE1 GLN A 144 -7.557 -1.412 30.469 1.00 50.72 O -ATOM 1150 NE2 GLN A 144 -6.728 -3.411 29.906 1.00 44.52 N -ATOM 1151 N HIS A 145 -1.394 -1.000 29.826 1.00 29.21 N -ATOM 1152 CA HIS A 145 -0.658 -0.257 30.851 1.00 28.29 C -ATOM 1153 C HIS A 145 0.769 0.117 30.404 1.00 32.18 C -ATOM 1154 O HIS A 145 1.607 0.361 31.273 1.00 33.32 O -ATOM 1155 CB HIS A 145 -0.633 -1.112 32.137 1.00 32.34 C -ATOM 1156 CG HIS A 145 -1.994 -1.418 32.707 1.00 32.00 C -ATOM 1157 ND1 HIS A 145 -2.737 -0.478 33.395 1.00 40.43 N -ATOM 1158 CD2 HIS A 145 -2.758 -2.564 32.706 1.00 37.81 C -ATOM 1159 CE1 HIS A 145 -3.875 -1.065 33.768 1.00 39.80 C -ATOM 1160 NE2 HIS A 145 -3.959 -2.333 33.380 1.00 40.02 N -ATOM 1161 N TYR A 146 1.048 0.159 29.087 1.00 30.64 N -ATOM 1162 CA TYR A 146 2.386 0.452 28.569 1.00 29.58 C -ATOM 1163 C TYR A 146 2.313 1.115 27.186 1.00 25.99 C -ATOM 1164 O TYR A 146 2.095 0.424 26.193 1.00 26.22 O -ATOM 1165 CB TYR A 146 3.251 -0.831 28.594 1.00 34.12 C -ATOM 1166 CG TYR A 146 4.734 -0.712 28.259 1.00 32.68 C -ATOM 1167 CD1 TYR A 146 5.420 0.525 28.274 1.00 34.68 C -ATOM 1168 CD2 TYR A 146 5.453 -1.893 27.977 1.00 40.74 C -ATOM 1169 CE1 TYR A 146 6.800 0.576 28.007 1.00 36.55 C -ATOM 1170 CE2 TYR A 146 6.836 -1.843 27.718 1.00 40.23 C -ATOM 1171 CZ TYR A 146 7.511 -0.609 27.740 1.00 39.74 C -ATOM 1172 OH TYR A 146 8.852 -0.566 27.502 1.00 41.68 O -ATOM 1173 N ALA A 147 2.531 2.440 27.163 1.00 28.54 N -ATOM 1174 CA ALA A 147 2.619 3.275 25.967 1.00 25.82 C -ATOM 1175 C ALA A 147 4.079 3.517 25.546 1.00 27.69 C -ATOM 1176 O ALA A 147 4.955 3.648 26.401 1.00 29.18 O -ATOM 1177 CB ALA A 147 1.944 4.625 26.266 1.00 25.26 C -ATOM 1178 N LYS A 148 4.285 3.630 24.225 1.00 26.47 N -ATOM 1179 CA LYS A 148 5.529 4.041 23.575 1.00 27.81 C -ATOM 1180 C LYS A 148 5.223 5.090 22.500 1.00 28.09 C -ATOM 1181 O LYS A 148 4.201 4.993 21.825 1.00 26.03 O -ATOM 1182 CB LYS A 148 6.210 2.828 22.910 1.00 30.74 C -ATOM 1183 CG LYS A 148 6.914 1.870 23.878 1.00 33.74 C -ATOM 1184 CD LYS A 148 7.471 0.650 23.129 1.00 34.27 C -ATOM 1185 CE LYS A 148 8.281 -0.313 24.007 1.00 38.04 C -ATOM 1186 NZ LYS A 148 9.651 0.174 24.231 1.00 47.00 N -ATOM 1187 N ILE A 149 6.151 6.039 22.317 1.00 27.92 N -ATOM 1188 CA ILE A 149 6.098 7.059 21.270 1.00 27.38 C -ATOM 1189 C ILE A 149 6.737 6.513 19.979 1.00 25.96 C -ATOM 1190 O ILE A 149 7.794 5.884 20.034 1.00 27.55 O -ATOM 1191 CB ILE A 149 6.870 8.333 21.708 1.00 26.81 C -ATOM 1192 CG1 ILE A 149 6.235 8.968 22.965 1.00 25.80 C -ATOM 1193 CG2 ILE A 149 7.031 9.412 20.614 1.00 27.64 C -ATOM 1194 CD1 ILE A 149 7.261 9.721 23.812 1.00 26.71 C -ATOM 1195 N SER A 150 6.082 6.793 18.847 1.00 25.25 N -ATOM 1196 CA SER A 150 6.471 6.361 17.507 1.00 30.90 C -ATOM 1197 C SER A 150 6.398 7.536 16.519 1.00 29.49 C -ATOM 1198 O SER A 150 6.036 8.646 16.909 1.00 25.96 O -ATOM 1199 CB SER A 150 5.554 5.188 17.100 1.00 28.12 C -ATOM 1200 OG SER A 150 4.280 5.626 16.668 1.00 33.18 O -ATOM 1201 N ASP A 151 6.717 7.233 15.248 1.00 31.38 N -ATOM 1202 CA ASP A 151 6.637 8.113 14.080 1.00 31.18 C -ATOM 1203 C ASP A 151 7.608 9.293 14.229 1.00 28.50 C -ATOM 1204 O ASP A 151 7.210 10.370 14.673 1.00 30.34 O -ATOM 1205 CB ASP A 151 5.185 8.567 13.766 1.00 31.82 C -ATOM 1206 CG ASP A 151 4.991 9.206 12.382 1.00 40.60 C -ATOM 1207 OD1 ASP A 151 5.960 9.226 11.590 1.00 43.38 O -ATOM 1208 OD2 ASP A 151 3.839 9.607 12.112 1.00 47.16 O -ATOM 1209 N PHE A 152 8.869 9.045 13.853 1.00 29.73 N -ATOM 1210 CA PHE A 152 9.949 10.029 13.888 1.00 32.92 C -ATOM 1211 C PHE A 152 10.228 10.620 12.489 1.00 31.70 C -ATOM 1212 O PHE A 152 11.348 11.060 12.226 1.00 30.83 O -ATOM 1213 CB PHE A 152 11.183 9.403 14.582 1.00 30.35 C -ATOM 1214 CG PHE A 152 10.978 9.109 16.063 1.00 31.76 C -ATOM 1215 CD1 PHE A 152 11.219 10.112 17.026 1.00 30.36 C -ATOM 1216 CD2 PHE A 152 10.372 7.903 16.479 1.00 34.21 C -ATOM 1217 CE1 PHE A 152 10.902 9.892 18.359 1.00 31.69 C -ATOM 1218 CE2 PHE A 152 10.076 7.696 17.820 1.00 30.87 C -ATOM 1219 CZ PHE A 152 10.336 8.689 18.756 1.00 24.36 C -ATOM 1220 N GLY A 153 9.204 10.616 11.613 1.00 28.27 N -ATOM 1221 CA GLY A 153 9.284 11.029 10.211 1.00 32.46 C -ATOM 1222 C GLY A 153 9.449 12.546 10.022 1.00 37.18 C -ATOM 1223 O GLY A 153 10.035 12.957 9.021 1.00 44.71 O -ATOM 1224 N LEU A 154 8.973 13.368 10.973 1.00 31.82 N -ATOM 1225 CA LEU A 154 9.164 14.823 10.994 1.00 30.50 C -ATOM 1226 C LEU A 154 10.198 15.249 12.052 1.00 26.55 C -ATOM 1227 O LEU A 154 10.467 16.445 12.156 1.00 29.04 O -ATOM 1228 CB LEU A 154 7.803 15.528 11.234 1.00 34.91 C -ATOM 1229 CG LEU A 154 6.790 15.384 10.075 1.00 37.83 C -ATOM 1230 CD1 LEU A 154 5.396 15.911 10.481 1.00 36.18 C -ATOM 1231 CD2 LEU A 154 7.304 16.038 8.772 1.00 43.94 C -ATOM 1232 N SER A 155 10.761 14.296 12.817 1.00 24.16 N -ATOM 1233 CA SER A 155 11.673 14.580 13.924 1.00 27.35 C -ATOM 1234 C SER A 155 13.027 15.127 13.463 1.00 30.00 C -ATOM 1235 O SER A 155 13.529 14.733 12.410 1.00 26.32 O -ATOM 1236 CB SER A 155 11.882 13.322 14.776 1.00 25.20 C -ATOM 1237 OG SER A 155 10.667 12.958 15.387 1.00 34.86 O -ATOM 1238 N LYS A 156 13.581 16.032 14.282 1.00 31.05 N -ATOM 1239 CA LYS A 156 14.840 16.715 14.020 1.00 30.76 C -ATOM 1240 C LYS A 156 15.686 16.716 15.292 1.00 29.72 C -ATOM 1241 O LYS A 156 15.172 17.038 16.363 1.00 31.46 O -ATOM 1242 CB LYS A 156 14.562 18.167 13.564 1.00 27.47 C -ATOM 1243 CG LYS A 156 13.757 18.295 12.261 1.00 30.00 C -ATOM 1244 CD LYS A 156 14.541 17.870 11.015 1.00 33.24 C -ATOM 1245 CE LYS A 156 13.679 17.887 9.749 1.00 34.13 C -ATOM 1246 NZ LYS A 156 14.504 17.665 8.550 1.00 45.84 N -ATOM 1247 N ALA A 157 16.985 16.426 15.130 1.00 35.13 N -ATOM 1248 CA ALA A 157 18.010 16.744 16.117 1.00 32.06 C -ATOM 1249 C ALA A 157 18.283 18.251 16.044 1.00 33.65 C -ATOM 1250 O ALA A 157 18.602 18.749 14.961 1.00 30.23 O -ATOM 1251 CB ALA A 157 19.288 15.952 15.800 1.00 39.19 C -ATOM 1252 N LEU A 158 18.154 18.947 17.182 1.00 30.54 N -ATOM 1253 CA LEU A 158 18.467 20.371 17.282 1.00 34.32 C -ATOM 1254 C LEU A 158 19.980 20.588 17.155 1.00 37.42 C -ATOM 1255 O LEU A 158 20.760 19.796 17.689 1.00 33.29 O -ATOM 1256 CB LEU A 158 17.963 20.948 18.625 1.00 35.74 C -ATOM 1257 CG LEU A 158 16.440 20.842 18.857 1.00 36.80 C -ATOM 1258 CD1 LEU A 158 16.077 21.292 20.285 1.00 44.44 C -ATOM 1259 CD2 LEU A 158 15.634 21.606 17.786 1.00 31.16 C -ATOM 1260 N ARG A 159 20.358 21.677 16.472 1.00 33.26 N -ATOM 1261 CA ARG A 159 21.734 22.167 16.415 1.00 34.78 C -ATOM 1262 C ARG A 159 22.236 22.563 17.811 1.00 34.44 C -ATOM 1263 O ARG A 159 21.441 22.983 18.650 1.00 29.92 O -ATOM 1264 CB ARG A 159 21.793 23.385 15.481 1.00 34.36 C -ATOM 1265 CG ARG A 159 21.679 23.041 13.988 1.00 38.10 C -ATOM 1266 CD ARG A 159 21.492 24.280 13.102 1.00 47.91 C -ATOM 1267 NE ARG A 159 22.446 25.353 13.433 1.00 48.05 N -ATOM 1268 CZ ARG A 159 22.968 26.264 12.597 1.00 53.42 C -ATOM 1269 NH1 ARG A 159 23.750 27.230 13.094 1.00 49.05 N -ATOM 1270 NH2 ARG A 159 22.730 26.229 11.279 1.00 53.82 N -ATOM 1271 N ALA A 160 23.556 22.448 18.020 1.00 32.52 N -ATOM 1272 CA ALA A 160 24.219 22.773 19.286 1.00 32.31 C -ATOM 1273 C ALA A 160 24.067 24.240 19.742 1.00 39.43 C -ATOM 1274 O ALA A 160 24.189 24.494 20.940 1.00 40.78 O -ATOM 1275 CB ALA A 160 25.701 22.384 19.181 1.00 37.42 C -ATOM 1276 N ASP A 161 23.789 25.159 18.799 1.00 32.05 N -ATOM 1277 CA ASP A 161 23.626 26.598 19.033 1.00 39.70 C -ATOM 1278 C ASP A 161 22.149 27.055 19.097 1.00 42.73 C -ATOM 1279 O ASP A 161 21.923 28.188 19.525 1.00 37.81 O -ATOM 1280 CB ASP A 161 24.413 27.467 18.011 1.00 37.06 C -ATOM 1281 CG ASP A 161 24.235 27.142 16.518 1.00 38.55 C -ATOM 1282 OD1 ASP A 161 23.429 26.251 16.170 1.00 34.54 O -ATOM 1283 OD2 ASP A 161 24.909 27.827 15.719 1.00 40.38 O -ATOM 1284 N GLU A 162 21.181 26.212 18.686 1.00 42.42 N -ATOM 1285 CA GLU A 162 19.749 26.546 18.671 1.00 43.47 C -ATOM 1286 C GLU A 162 18.949 25.651 19.631 1.00 42.79 C -ATOM 1287 O GLU A 162 19.212 24.453 19.718 1.00 42.63 O -ATOM 1288 CB GLU A 162 19.163 26.370 17.252 1.00 43.37 C -ATOM 1289 CG GLU A 162 19.734 27.311 16.175 1.00 48.01 C -ATOM 1290 CD GLU A 162 19.036 27.133 14.821 1.00 54.18 C -ATOM 1291 OE1 GLU A 162 19.761 26.973 13.817 1.00 61.82 O -ATOM 1292 OE2 GLU A 162 17.786 27.161 14.793 1.00 51.30 O -ATOM 1293 N ASN A 163 17.920 26.240 20.265 1.00 49.74 N -ATOM 1294 CA ASN A 163 16.881 25.521 21.020 1.00 49.22 C -ATOM 1295 C ASN A 163 15.643 25.206 20.158 1.00 43.46 C -ATOM 1296 O ASN A 163 14.693 24.634 20.690 1.00 40.79 O -ATOM 1297 CB ASN A 163 16.487 26.344 22.270 1.00 50.84 C -ATOM 1298 CG ASN A 163 17.556 26.295 23.363 1.00 63.36 C -ATOM 1299 OD1 ASN A 163 18.378 27.200 23.474 1.00 65.31 O -ATOM 1300 ND2 ASN A 163 17.542 25.235 24.175 1.00 60.40 N -ATOM 1301 N TYR A 164 15.657 25.556 18.863 1.00 44.07 N -ATOM 1302 CA TYR A 164 14.552 25.319 17.939 1.00 37.61 C -ATOM 1303 C TYR A 164 15.086 24.860 16.577 1.00 38.55 C -ATOM 1304 O TYR A 164 16.235 25.128 16.234 1.00 37.59 O -ATOM 1305 CB TYR A 164 13.682 26.595 17.828 1.00 40.12 C -ATOM 1306 CG TYR A 164 14.345 27.785 17.151 1.00 41.96 C -ATOM 1307 CD1 TYR A 164 15.213 28.622 17.885 1.00 45.16 C -ATOM 1308 CD2 TYR A 164 14.116 28.046 15.783 1.00 39.31 C -ATOM 1309 CE1 TYR A 164 15.862 29.699 17.253 1.00 42.74 C -ATOM 1310 CE2 TYR A 164 14.758 29.131 15.156 1.00 48.37 C -ATOM 1311 CZ TYR A 164 15.635 29.954 15.886 1.00 44.56 C -ATOM 1312 OH TYR A 164 16.255 31.001 15.269 1.00 57.86 O -ATOM 1313 N TYR A 165 14.208 24.195 15.819 1.00 29.88 N -ATOM 1314 CA TYR A 165 14.375 23.891 14.407 1.00 28.93 C -ATOM 1315 C TYR A 165 13.522 24.881 13.606 1.00 34.70 C -ATOM 1316 O TYR A 165 12.323 24.987 13.862 1.00 30.52 O -ATOM 1317 CB TYR A 165 13.963 22.426 14.144 1.00 27.39 C -ATOM 1318 CG TYR A 165 13.865 22.068 12.671 1.00 30.41 C -ATOM 1319 CD1 TYR A 165 15.043 21.894 11.917 1.00 37.07 C -ATOM 1320 CD2 TYR A 165 12.606 21.968 12.039 1.00 34.59 C -ATOM 1321 CE1 TYR A 165 14.965 21.639 10.535 1.00 35.73 C -ATOM 1322 CE2 TYR A 165 12.529 21.703 10.658 1.00 36.96 C -ATOM 1323 CZ TYR A 165 13.710 21.549 9.904 1.00 38.68 C -ATOM 1324 OH TYR A 165 13.636 21.310 8.563 1.00 44.17 O -ATOM 1325 N LYS A 166 14.151 25.550 12.630 1.00 32.77 N -ATOM 1326 CA LYS A 166 13.469 26.411 11.673 1.00 36.72 C -ATOM 1327 C LYS A 166 13.143 25.597 10.416 1.00 38.28 C -ATOM 1328 O LYS A 166 14.057 25.246 9.668 1.00 39.41 O -ATOM 1329 CB LYS A 166 14.359 27.633 11.364 1.00 37.53 C -ATOM 1330 CG LYS A 166 13.783 28.641 10.348 1.00 40.63 C -ATOM 1331 CD LYS A 166 12.407 29.219 10.733 1.00 39.42 C -ATOM 1332 CE LYS A 166 11.933 30.327 9.781 1.00 46.14 C -ATOM 1333 NZ LYS A 166 12.750 31.546 9.907 1.00 51.11 N -ATOM 1334 N ALA A 167 11.845 25.346 10.190 1.00 37.69 N -ATOM 1335 CA ALA A 167 11.352 24.827 8.917 1.00 38.54 C -ATOM 1336 C ALA A 167 11.296 25.956 7.875 1.00 49.91 C -ATOM 1337 O ALA A 167 11.033 27.105 8.234 1.00 48.20 O -ATOM 1338 CB ALA A 167 9.974 24.194 9.126 1.00 42.72 C -ATOM 1339 N GLN A 168 11.553 25.601 6.609 1.00 57.14 N -ATOM 1340 CA GLN A 168 11.568 26.535 5.483 1.00 64.72 C -ATOM 1341 C GLN A 168 10.262 26.413 4.697 1.00 67.00 C -ATOM 1342 O GLN A 168 9.446 27.334 4.735 1.00 68.58 O -ATOM 1343 CB GLN A 168 12.808 26.277 4.605 1.00 67.98 C -ATOM 1344 CG GLN A 168 14.125 26.616 5.327 1.00 66.99 C -ATOM 1345 CD GLN A 168 15.338 26.371 4.431 1.00 80.75 C -ATOM 1346 OE1 GLN A 168 15.515 27.046 3.420 1.00 75.40 O -ATOM 1347 NE2 GLN A 168 16.186 25.410 4.804 1.00 81.37 N -ATOM 1348 N THR A 169 10.076 25.263 4.031 1.00 70.95 N -ATOM 1349 CA THR A 169 8.835 24.907 3.359 1.00 74.40 C -ATOM 1350 C THR A 169 7.849 24.332 4.392 1.00 76.10 C -ATOM 1351 O THR A 169 8.148 23.336 5.056 1.00 72.91 O -ATOM 1352 CB THR A 169 9.079 23.857 2.240 1.00 75.02 C -ATOM 1353 OG1 THR A 169 9.678 22.669 2.728 1.00 77.12 O -ATOM 1354 CG2 THR A 169 9.956 24.403 1.104 1.00 73.21 C -ATOM 1355 N HIS A 170 6.678 24.981 4.484 1.00 72.76 N -ATOM 1356 CA HIS A 170 5.498 24.488 5.185 1.00 67.77 C -ATOM 1357 C HIS A 170 4.982 23.243 4.451 1.00 69.49 C -ATOM 1358 O HIS A 170 4.357 23.368 3.397 1.00 75.95 O -ATOM 1359 CB HIS A 170 4.453 25.621 5.261 1.00 69.44 C -ATOM 1360 CG HIS A 170 3.166 25.314 5.992 1.00 72.32 C -ATOM 1361 ND1 HIS A 170 2.182 24.484 5.481 1.00 74.70 N -ATOM 1362 CD2 HIS A 170 2.668 25.772 7.192 1.00 71.31 C -ATOM 1363 CE1 HIS A 170 1.179 24.470 6.362 1.00 73.00 C -ATOM 1364 NE2 HIS A 170 1.409 25.218 7.433 1.00 73.22 N -ATOM 1365 N GLY A 171 5.295 22.070 5.018 1.00 68.28 N -ATOM 1366 CA GLY A 171 4.914 20.771 4.479 1.00 70.15 C -ATOM 1367 C GLY A 171 3.457 20.455 4.834 1.00 67.04 C -ATOM 1368 O GLY A 171 2.685 21.324 5.247 1.00 69.90 O -ATOM 1369 N LYS A 172 3.090 19.177 4.673 1.00 66.53 N -ATOM 1370 CA LYS A 172 1.786 18.656 5.069 1.00 62.72 C -ATOM 1371 C LYS A 172 1.818 18.381 6.584 1.00 59.43 C -ATOM 1372 O LYS A 172 2.318 17.339 7.009 1.00 61.08 O -ATOM 1373 CB LYS A 172 1.473 17.419 4.209 1.00 68.17 C -ATOM 1374 CG LYS A 172 -0.016 17.035 4.236 1.00 71.04 C -ATOM 1375 CD LYS A 172 -0.357 15.832 3.339 1.00 77.49 C -ATOM 1376 CE LYS A 172 -0.367 14.482 4.075 1.00 80.38 C -ATOM 1377 NZ LYS A 172 0.927 14.168 4.706 1.00 74.68 N -ATOM 1378 N TRP A 173 1.374 19.385 7.355 1.00 57.00 N -ATOM 1379 CA TRP A 173 1.568 19.500 8.797 1.00 54.20 C -ATOM 1380 C TRP A 173 0.260 19.244 9.573 1.00 54.84 C -ATOM 1381 O TRP A 173 -0.797 19.691 9.123 1.00 51.27 O -ATOM 1382 CB TRP A 173 2.067 20.929 9.109 1.00 50.01 C -ATOM 1383 CG TRP A 173 3.496 21.265 8.777 1.00 56.14 C -ATOM 1384 CD1 TRP A 173 4.429 20.424 8.270 1.00 57.30 C -ATOM 1385 CD2 TRP A 173 4.193 22.528 9.012 1.00 53.08 C -ATOM 1386 NE1 TRP A 173 5.639 21.075 8.164 1.00 55.52 N -ATOM 1387 CE2 TRP A 173 5.555 22.374 8.616 1.00 54.50 C -ATOM 1388 CE3 TRP A 173 3.822 23.785 9.548 1.00 52.98 C -ATOM 1389 CZ2 TRP A 173 6.493 23.413 8.728 1.00 55.04 C -ATOM 1390 CZ3 TRP A 173 4.756 24.834 9.667 1.00 50.18 C -ATOM 1391 CH2 TRP A 173 6.089 24.653 9.253 1.00 51.67 C -ATOM 1392 N PRO A 174 0.357 18.577 10.749 1.00 48.23 N -ATOM 1393 CA PRO A 174 -0.768 18.420 11.687 1.00 44.50 C -ATOM 1394 C PRO A 174 -1.015 19.708 12.506 1.00 36.84 C -ATOM 1395 O PRO A 174 -0.629 19.783 13.673 1.00 35.84 O -ATOM 1396 CB PRO A 174 -0.319 17.220 12.537 1.00 39.19 C -ATOM 1397 CG PRO A 174 1.188 17.375 12.636 1.00 44.67 C -ATOM 1398 CD PRO A 174 1.560 17.909 11.261 1.00 44.93 C -ATOM 1399 N VAL A 175 -1.644 20.704 11.858 1.00 37.77 N -ATOM 1400 CA VAL A 175 -1.883 22.060 12.368 1.00 37.66 C -ATOM 1401 C VAL A 175 -2.639 22.121 13.714 1.00 33.76 C -ATOM 1402 O VAL A 175 -2.324 22.983 14.530 1.00 35.73 O -ATOM 1403 CB VAL A 175 -2.627 22.922 11.299 1.00 45.41 C -ATOM 1404 CG1 VAL A 175 -3.236 24.255 11.793 1.00 44.02 C -ATOM 1405 CG2 VAL A 175 -1.710 23.198 10.092 1.00 52.87 C -ATOM 1406 N LYS A 176 -3.580 21.187 13.935 1.00 34.55 N -ATOM 1407 CA LYS A 176 -4.366 21.041 15.166 1.00 30.31 C -ATOM 1408 C LYS A 176 -3.574 20.577 16.404 1.00 30.41 C -ATOM 1409 O LYS A 176 -4.090 20.711 17.510 1.00 26.46 O -ATOM 1410 CB LYS A 176 -5.555 20.106 14.876 1.00 34.62 C -ATOM 1411 CG LYS A 176 -6.672 20.818 14.104 1.00 34.37 C -ATOM 1412 CD LYS A 176 -7.731 19.859 13.552 1.00 33.67 C -ATOM 1413 CE LYS A 176 -8.896 20.611 12.898 1.00 40.29 C -ATOM 1414 NZ LYS A 176 -9.850 19.686 12.269 1.00 44.61 N -ATOM 1415 N TRP A 177 -2.346 20.071 16.215 1.00 26.98 N -ATOM 1416 CA TRP A 177 -1.413 19.729 17.289 1.00 27.29 C -ATOM 1417 C TRP A 177 -0.306 20.778 17.445 1.00 28.01 C -ATOM 1418 O TRP A 177 0.453 20.683 18.405 1.00 28.88 O -ATOM 1419 CB TRP A 177 -0.819 18.330 17.031 1.00 25.67 C -ATOM 1420 CG TRP A 177 -1.805 17.213 17.180 1.00 27.10 C -ATOM 1421 CD1 TRP A 177 -1.963 16.466 18.295 1.00 24.32 C -ATOM 1422 CD2 TRP A 177 -2.853 16.784 16.257 1.00 24.18 C -ATOM 1423 NE1 TRP A 177 -3.022 15.601 18.120 1.00 24.01 N -ATOM 1424 CE2 TRP A 177 -3.617 15.758 16.888 1.00 24.69 C -ATOM 1425 CE3 TRP A 177 -3.254 17.168 14.955 1.00 25.60 C -ATOM 1426 CZ2 TRP A 177 -4.719 15.150 16.261 1.00 31.48 C -ATOM 1427 CZ3 TRP A 177 -4.356 16.565 14.317 1.00 33.35 C -ATOM 1428 CH2 TRP A 177 -5.094 15.561 14.971 1.00 30.16 C -ATOM 1429 N TYR A 178 -0.206 21.740 16.514 1.00 25.43 N -ATOM 1430 CA TYR A 178 0.894 22.695 16.460 1.00 29.13 C -ATOM 1431 C TYR A 178 0.623 23.964 17.270 1.00 32.72 C -ATOM 1432 O TYR A 178 -0.467 24.531 17.208 1.00 31.29 O -ATOM 1433 CB TYR A 178 1.244 22.992 14.992 1.00 29.32 C -ATOM 1434 CG TYR A 178 2.140 21.977 14.290 1.00 29.86 C -ATOM 1435 CD1 TYR A 178 2.463 20.721 14.861 1.00 30.72 C -ATOM 1436 CD2 TYR A 178 2.695 22.322 13.043 1.00 35.47 C -ATOM 1437 CE1 TYR A 178 3.347 19.844 14.211 1.00 34.11 C -ATOM 1438 CE2 TYR A 178 3.571 21.437 12.390 1.00 37.29 C -ATOM 1439 CZ TYR A 178 3.903 20.203 12.970 1.00 36.63 C -ATOM 1440 OH TYR A 178 4.769 19.370 12.325 1.00 38.33 O -ATOM 1441 N ALA A 179 1.671 24.391 17.990 1.00 27.68 N -ATOM 1442 CA ALA A 179 1.727 25.614 18.780 1.00 28.32 C -ATOM 1443 C ALA A 179 1.679 26.881 17.897 1.00 32.77 C -ATOM 1444 O ALA A 179 2.000 26.788 16.712 1.00 30.18 O -ATOM 1445 CB ALA A 179 3.021 25.565 19.599 1.00 27.32 C -ATOM 1446 N PRO A 180 1.313 28.048 18.478 1.00 32.93 N -ATOM 1447 CA PRO A 180 1.277 29.333 17.751 1.00 34.32 C -ATOM 1448 C PRO A 180 2.555 29.707 16.981 1.00 32.92 C -ATOM 1449 O PRO A 180 2.446 30.104 15.826 1.00 35.69 O -ATOM 1450 CB PRO A 180 0.942 30.366 18.836 1.00 35.21 C -ATOM 1451 CG PRO A 180 0.156 29.580 19.868 1.00 34.23 C -ATOM 1452 CD PRO A 180 0.823 28.215 19.846 1.00 35.59 C -ATOM 1453 N GLU A 181 3.733 29.525 17.600 1.00 31.30 N -ATOM 1454 CA GLU A 181 5.038 29.815 17.003 1.00 33.05 C -ATOM 1455 C GLU A 181 5.445 28.861 15.863 1.00 32.57 C -ATOM 1456 O GLU A 181 6.287 29.240 15.052 1.00 32.67 O -ATOM 1457 CB GLU A 181 6.125 29.892 18.099 1.00 30.17 C -ATOM 1458 CG GLU A 181 6.603 28.558 18.721 1.00 34.90 C -ATOM 1459 CD GLU A 181 5.641 27.867 19.693 1.00 33.56 C -ATOM 1460 OE1 GLU A 181 4.601 28.461 20.057 1.00 26.05 O -ATOM 1461 OE2 GLU A 181 5.999 26.750 20.123 1.00 33.11 O -ATOM 1462 N CYS A 182 4.845 27.661 15.808 1.00 32.07 N -ATOM 1463 CA CYS A 182 5.024 26.700 14.718 1.00 30.16 C -ATOM 1464 C CYS A 182 4.278 27.148 13.457 1.00 32.00 C -ATOM 1465 O CYS A 182 4.796 26.966 12.359 1.00 34.80 O -ATOM 1466 CB CYS A 182 4.521 25.300 15.093 1.00 31.19 C -ATOM 1467 SG CYS A 182 5.445 24.675 16.506 1.00 32.47 S -ATOM 1468 N ILE A 183 3.079 27.721 13.641 1.00 36.91 N -ATOM 1469 CA ILE A 183 2.229 28.214 12.562 1.00 35.29 C -ATOM 1470 C ILE A 183 2.679 29.610 12.080 1.00 36.17 C -ATOM 1471 O ILE A 183 2.701 29.842 10.872 1.00 41.50 O -ATOM 1472 CB ILE A 183 0.736 28.261 13.015 1.00 40.16 C -ATOM 1473 CG1 ILE A 183 0.223 26.878 13.495 1.00 39.71 C -ATOM 1474 CG2 ILE A 183 -0.230 28.858 11.967 1.00 41.11 C -ATOM 1475 CD1 ILE A 183 0.358 25.737 12.475 1.00 38.47 C -ATOM 1476 N ASN A 184 3.038 30.498 13.025 1.00 34.70 N -ATOM 1477 CA ASN A 184 3.347 31.908 12.767 1.00 37.07 C -ATOM 1478 C ASN A 184 4.811 32.155 12.366 1.00 40.95 C -ATOM 1479 O ASN A 184 5.040 33.056 11.560 1.00 42.00 O -ATOM 1480 CB ASN A 184 2.992 32.762 14.012 1.00 35.16 C -ATOM 1481 CG ASN A 184 1.498 32.785 14.367 1.00 41.14 C -ATOM 1482 OD1 ASN A 184 0.636 32.565 13.518 1.00 38.22 O -ATOM 1483 ND2 ASN A 184 1.183 33.070 15.632 1.00 37.72 N -ATOM 1484 N TYR A 185 5.768 31.396 12.933 1.00 37.83 N -ATOM 1485 CA TYR A 185 7.209 31.642 12.757 1.00 35.86 C -ATOM 1486 C TYR A 185 7.988 30.428 12.225 1.00 39.58 C -ATOM 1487 O TYR A 185 9.173 30.587 11.934 1.00 31.00 O -ATOM 1488 CB TYR A 185 7.823 32.141 14.088 1.00 33.46 C -ATOM 1489 CG TYR A 185 7.222 33.427 14.630 1.00 40.57 C -ATOM 1490 CD1 TYR A 185 7.413 34.642 13.938 1.00 41.37 C -ATOM 1491 CD2 TYR A 185 6.467 33.417 15.821 1.00 35.95 C -ATOM 1492 CE1 TYR A 185 6.844 35.834 14.427 1.00 41.52 C -ATOM 1493 CE2 TYR A 185 5.893 34.607 16.307 1.00 39.30 C -ATOM 1494 CZ TYR A 185 6.080 35.816 15.610 1.00 48.43 C -ATOM 1495 OH TYR A 185 5.522 36.967 16.085 1.00 42.17 O -ATOM 1496 N TYR A 186 7.344 29.251 12.110 1.00 34.28 N -ATOM 1497 CA TYR A 186 7.935 27.976 11.666 1.00 36.02 C -ATOM 1498 C TYR A 186 9.042 27.454 12.611 1.00 30.23 C -ATOM 1499 O TYR A 186 9.934 26.735 12.162 1.00 33.41 O -ATOM 1500 CB TYR A 186 8.387 28.040 10.180 1.00 45.38 C -ATOM 1501 CG TYR A 186 7.340 28.312 9.103 1.00 45.77 C -ATOM 1502 CD1 TYR A 186 5.961 28.437 9.390 1.00 47.82 C -ATOM 1503 CD2 TYR A 186 7.770 28.425 7.763 1.00 52.75 C -ATOM 1504 CE1 TYR A 186 5.035 28.687 8.360 1.00 54.27 C -ATOM 1505 CE2 TYR A 186 6.845 28.672 6.731 1.00 62.48 C -ATOM 1506 CZ TYR A 186 5.477 28.812 7.031 1.00 60.32 C -ATOM 1507 OH TYR A 186 4.577 29.064 6.037 1.00 64.22 O -ATOM 1508 N LYS A 187 8.955 27.820 13.903 1.00 29.41 N -ATOM 1509 CA LYS A 187 9.918 27.467 14.944 1.00 34.14 C -ATOM 1510 C LYS A 187 9.385 26.289 15.768 1.00 34.06 C -ATOM 1511 O LYS A 187 8.283 26.374 16.309 1.00 32.31 O -ATOM 1512 CB LYS A 187 10.163 28.688 15.850 1.00 36.69 C -ATOM 1513 CG LYS A 187 10.893 29.841 15.135 1.00 38.94 C -ATOM 1514 CD LYS A 187 11.086 31.090 16.009 1.00 44.08 C -ATOM 1515 CE LYS A 187 11.995 30.873 17.229 1.00 48.30 C -ATOM 1516 NZ LYS A 187 12.158 32.113 18.005 1.00 53.16 N -ATOM 1517 N PHE A 188 10.195 25.226 15.854 1.00 30.70 N -ATOM 1518 CA PHE A 188 9.863 23.958 16.497 1.00 29.69 C -ATOM 1519 C PHE A 188 10.887 23.654 17.591 1.00 33.31 C -ATOM 1520 O PHE A 188 11.994 23.234 17.267 1.00 31.06 O -ATOM 1521 CB PHE A 188 9.876 22.845 15.429 1.00 27.45 C -ATOM 1522 CG PHE A 188 8.757 22.934 14.417 1.00 34.17 C -ATOM 1523 CD1 PHE A 188 7.498 22.385 14.722 1.00 32.15 C -ATOM 1524 CD2 PHE A 188 8.908 23.702 13.243 1.00 33.40 C -ATOM 1525 CE1 PHE A 188 6.443 22.552 13.842 1.00 30.57 C -ATOM 1526 CE2 PHE A 188 7.835 23.865 12.379 1.00 29.87 C -ATOM 1527 CZ PHE A 188 6.608 23.285 12.674 1.00 34.03 C -ATOM 1528 N SER A 189 10.498 23.854 18.857 1.00 31.20 N -ATOM 1529 CA SER A 189 11.297 23.537 20.045 1.00 33.11 C -ATOM 1530 C SER A 189 10.687 22.346 20.806 1.00 30.90 C -ATOM 1531 O SER A 189 9.671 21.796 20.382 1.00 25.77 O -ATOM 1532 CB SER A 189 11.412 24.811 20.910 1.00 32.68 C -ATOM 1533 OG SER A 189 10.191 25.160 21.534 1.00 32.49 O -ATOM 1534 N SER A 190 11.310 21.952 21.929 1.00 28.53 N -ATOM 1535 CA SER A 190 10.756 20.937 22.834 1.00 27.65 C -ATOM 1536 C SER A 190 9.469 21.415 23.532 1.00 31.20 C -ATOM 1537 O SER A 190 8.593 20.594 23.790 1.00 28.70 O -ATOM 1538 CB SER A 190 11.814 20.509 23.864 1.00 34.52 C -ATOM 1539 OG SER A 190 12.814 19.739 23.229 1.00 36.11 O -ATOM 1540 N LYS A 191 9.350 22.736 23.755 1.00 29.15 N -ATOM 1541 CA LYS A 191 8.135 23.388 24.239 1.00 29.75 C -ATOM 1542 C LYS A 191 7.005 23.447 23.197 1.00 24.71 C -ATOM 1543 O LYS A 191 5.844 23.513 23.594 1.00 24.05 O -ATOM 1544 CB LYS A 191 8.479 24.784 24.779 1.00 34.52 C -ATOM 1545 CG LYS A 191 9.257 24.723 26.101 1.00 39.38 C -ATOM 1546 CD LYS A 191 9.377 26.100 26.748 1.00 45.19 C -ATOM 1547 CE LYS A 191 10.184 26.095 28.049 1.00 45.12 C -ATOM 1548 NZ LYS A 191 10.127 27.413 28.705 1.00 51.13 N -ATOM 1549 N SER A 192 7.329 23.368 21.894 1.00 27.33 N -ATOM 1550 CA SER A 192 6.331 23.170 20.840 1.00 27.84 C -ATOM 1551 C SER A 192 5.691 21.775 20.953 1.00 26.48 C -ATOM 1552 O SER A 192 4.469 21.670 20.882 1.00 24.07 O -ATOM 1553 CB SER A 192 6.961 23.352 19.454 1.00 29.26 C -ATOM 1554 OG SER A 192 7.554 24.624 19.318 1.00 37.91 O -ATOM 1555 N ASP A 193 6.512 20.744 21.219 1.00 23.64 N -ATOM 1556 CA ASP A 193 6.035 19.398 21.549 1.00 26.83 C -ATOM 1557 C ASP A 193 5.242 19.327 22.867 1.00 28.65 C -ATOM 1558 O ASP A 193 4.378 18.461 22.961 1.00 27.04 O -ATOM 1559 CB ASP A 193 7.136 18.321 21.543 1.00 30.47 C -ATOM 1560 CG ASP A 193 7.964 18.219 20.269 1.00 31.03 C -ATOM 1561 OD1 ASP A 193 7.376 18.330 19.171 1.00 28.80 O -ATOM 1562 OD2 ASP A 193 9.170 17.925 20.411 1.00 27.65 O -ATOM 1563 N VAL A 194 5.492 20.228 23.840 1.00 25.07 N -ATOM 1564 CA VAL A 194 4.673 20.343 25.056 1.00 24.93 C -ATOM 1565 C VAL A 194 3.231 20.792 24.750 1.00 25.97 C -ATOM 1566 O VAL A 194 2.313 20.226 25.339 1.00 25.05 O -ATOM 1567 CB VAL A 194 5.295 21.261 26.151 1.00 25.98 C -ATOM 1568 CG1 VAL A 194 4.334 21.651 27.294 1.00 27.73 C -ATOM 1569 CG2 VAL A 194 6.554 20.620 26.753 1.00 24.87 C -ATOM 1570 N TRP A 195 3.047 21.728 23.798 1.00 24.94 N -ATOM 1571 CA TRP A 195 1.728 22.102 23.276 1.00 24.59 C -ATOM 1572 C TRP A 195 1.000 20.903 22.645 1.00 22.69 C -ATOM 1573 O TRP A 195 -0.168 20.679 22.961 1.00 24.08 O -ATOM 1574 CB TRP A 195 1.855 23.271 22.277 1.00 22.18 C -ATOM 1575 CG TRP A 195 0.572 23.788 21.693 1.00 27.12 C -ATOM 1576 CD1 TRP A 195 -0.206 23.137 20.797 1.00 26.55 C -ATOM 1577 CD2 TRP A 195 -0.122 25.037 21.981 1.00 26.56 C -ATOM 1578 NE1 TRP A 195 -1.355 23.855 20.567 1.00 25.24 N -ATOM 1579 CE2 TRP A 195 -1.361 25.035 21.273 1.00 27.77 C -ATOM 1580 CE3 TRP A 195 0.160 26.176 22.770 1.00 29.30 C -ATOM 1581 CZ2 TRP A 195 -2.288 26.082 21.373 1.00 29.07 C -ATOM 1582 CZ3 TRP A 195 -0.759 27.242 22.863 1.00 31.32 C -ATOM 1583 CH2 TRP A 195 -1.987 27.194 22.176 1.00 25.61 C -ATOM 1584 N SER A 196 1.721 20.155 21.790 1.00 22.03 N -ATOM 1585 CA SER A 196 1.241 18.948 21.114 1.00 23.26 C -ATOM 1586 C SER A 196 0.858 17.836 22.105 1.00 22.37 C -ATOM 1587 O SER A 196 -0.100 17.112 21.847 1.00 21.72 O -ATOM 1588 CB SER A 196 2.326 18.432 20.150 1.00 25.56 C -ATOM 1589 OG SER A 196 2.781 19.436 19.269 1.00 30.63 O -ATOM 1590 N PHE A 197 1.581 17.765 23.239 1.00 22.74 N -ATOM 1591 CA PHE A 197 1.299 16.882 24.364 1.00 23.47 C -ATOM 1592 C PHE A 197 0.015 17.255 25.128 1.00 23.70 C -ATOM 1593 O PHE A 197 -0.664 16.353 25.610 1.00 24.76 O -ATOM 1594 CB PHE A 197 2.527 16.780 25.293 1.00 22.00 C -ATOM 1595 CG PHE A 197 2.326 15.888 26.501 1.00 24.72 C -ATOM 1596 CD1 PHE A 197 2.274 14.489 26.333 1.00 25.20 C -ATOM 1597 CD2 PHE A 197 2.007 16.446 27.756 1.00 26.47 C -ATOM 1598 CE1 PHE A 197 1.937 13.678 27.405 1.00 27.66 C -ATOM 1599 CE2 PHE A 197 1.685 15.614 28.818 1.00 28.72 C -ATOM 1600 CZ PHE A 197 1.640 14.239 28.638 1.00 28.62 C -ATOM 1601 N GLY A 198 -0.318 18.555 25.204 1.00 23.41 N -ATOM 1602 CA GLY A 198 -1.567 19.043 25.794 1.00 24.63 C -ATOM 1603 C GLY A 198 -2.776 18.630 24.941 1.00 22.66 C -ATOM 1604 O GLY A 198 -3.822 18.294 25.496 1.00 24.55 O -ATOM 1605 N VAL A 199 -2.620 18.622 23.603 1.00 22.10 N -ATOM 1606 CA VAL A 199 -3.626 18.139 22.655 1.00 22.49 C -ATOM 1607 C VAL A 199 -3.751 16.600 22.707 1.00 21.99 C -ATOM 1608 O VAL A 199 -4.874 16.105 22.691 1.00 25.20 O -ATOM 1609 CB VAL A 199 -3.334 18.601 21.197 1.00 19.27 C -ATOM 1610 CG1 VAL A 199 -4.366 18.098 20.167 1.00 20.82 C -ATOM 1611 CG2 VAL A 199 -3.251 20.136 21.100 1.00 20.36 C -ATOM 1612 N LEU A 200 -2.617 15.889 22.851 1.00 20.09 N -ATOM 1613 CA LEU A 200 -2.529 14.439 23.068 1.00 21.27 C -ATOM 1614 C LEU A 200 -3.223 13.987 24.363 1.00 22.80 C -ATOM 1615 O LEU A 200 -3.918 12.973 24.341 1.00 19.75 O -ATOM 1616 CB LEU A 200 -1.042 14.028 23.027 1.00 22.72 C -ATOM 1617 CG LEU A 200 -0.710 12.518 23.018 1.00 26.02 C -ATOM 1618 CD1 LEU A 200 0.736 12.354 22.530 1.00 26.93 C -ATOM 1619 CD2 LEU A 200 -0.886 11.821 24.388 1.00 22.42 C -ATOM 1620 N MET A 201 -3.046 14.757 25.454 1.00 21.45 N -ATOM 1621 CA MET A 201 -3.764 14.580 26.717 1.00 23.65 C -ATOM 1622 C MET A 201 -5.277 14.710 26.514 1.00 23.17 C -ATOM 1623 O MET A 201 -6.001 13.805 26.920 1.00 26.63 O -ATOM 1624 CB MET A 201 -3.289 15.589 27.783 1.00 25.08 C -ATOM 1625 CG MET A 201 -2.004 15.204 28.521 1.00 30.54 C -ATOM 1626 SD MET A 201 -1.582 16.363 29.855 1.00 42.30 S -ATOM 1627 CE MET A 201 -2.793 15.876 31.116 1.00 42.72 C -ATOM 1628 N TRP A 202 -5.717 15.792 25.844 1.00 24.16 N -ATOM 1629 CA TRP A 202 -7.123 16.021 25.515 1.00 25.29 C -ATOM 1630 C TRP A 202 -7.747 14.860 24.719 1.00 24.53 C -ATOM 1631 O TRP A 202 -8.831 14.426 25.096 1.00 23.87 O -ATOM 1632 CB TRP A 202 -7.314 17.387 24.825 1.00 25.37 C -ATOM 1633 CG TRP A 202 -8.743 17.762 24.564 1.00 26.86 C -ATOM 1634 CD1 TRP A 202 -9.517 18.508 25.384 1.00 23.71 C -ATOM 1635 CD2 TRP A 202 -9.625 17.302 23.494 1.00 22.96 C -ATOM 1636 NE1 TRP A 202 -10.803 18.555 24.890 1.00 23.14 N -ATOM 1637 CE2 TRP A 202 -10.936 17.812 23.736 1.00 25.37 C -ATOM 1638 CE3 TRP A 202 -9.458 16.476 22.357 1.00 22.70 C -ATOM 1639 CZ2 TRP A 202 -12.025 17.512 22.900 1.00 29.19 C -ATOM 1640 CZ3 TRP A 202 -10.550 16.131 21.541 1.00 30.87 C -ATOM 1641 CH2 TRP A 202 -11.830 16.647 21.808 1.00 27.28 C -ATOM 1642 N GLU A 203 -7.038 14.349 23.694 1.00 23.32 N -ATOM 1643 CA GLU A 203 -7.420 13.168 22.910 1.00 21.77 C -ATOM 1644 C GLU A 203 -7.602 11.908 23.768 1.00 25.15 C -ATOM 1645 O GLU A 203 -8.606 11.220 23.603 1.00 29.14 O -ATOM 1646 CB GLU A 203 -6.371 12.873 21.821 1.00 26.55 C -ATOM 1647 CG GLU A 203 -6.338 13.873 20.660 1.00 27.67 C -ATOM 1648 CD GLU A 203 -5.236 13.495 19.676 1.00 26.76 C -ATOM 1649 OE1 GLU A 203 -4.055 13.775 19.975 1.00 25.71 O -ATOM 1650 OE2 GLU A 203 -5.584 12.890 18.642 1.00 30.62 O -ATOM 1651 N ALA A 204 -6.638 11.644 24.666 1.00 23.76 N -ATOM 1652 CA ALA A 204 -6.613 10.482 25.553 1.00 25.13 C -ATOM 1653 C ALA A 204 -7.773 10.470 26.564 1.00 25.13 C -ATOM 1654 O ALA A 204 -8.440 9.445 26.696 1.00 27.63 O -ATOM 1655 CB ALA A 204 -5.246 10.408 26.250 1.00 22.85 C -ATOM 1656 N PHE A 205 -8.037 11.616 27.214 1.00 25.78 N -ATOM 1657 CA PHE A 205 -9.182 11.792 28.111 1.00 28.99 C -ATOM 1658 C PHE A 205 -10.541 11.898 27.385 1.00 30.73 C -ATOM 1659 O PHE A 205 -11.563 11.642 28.018 1.00 33.35 O -ATOM 1660 CB PHE A 205 -8.941 12.974 29.073 1.00 28.14 C -ATOM 1661 CG PHE A 205 -7.917 12.714 30.169 1.00 28.35 C -ATOM 1662 CD1 PHE A 205 -8.229 11.876 31.261 1.00 32.53 C -ATOM 1663 CD2 PHE A 205 -6.604 13.214 30.056 1.00 27.62 C -ATOM 1664 CE1 PHE A 205 -7.258 11.589 32.213 1.00 34.38 C -ATOM 1665 CE2 PHE A 205 -5.648 12.917 31.013 1.00 31.51 C -ATOM 1666 CZ PHE A 205 -5.976 12.107 32.088 1.00 35.85 C -ATOM 1667 N SER A 206 -10.543 12.224 26.079 1.00 27.10 N -ATOM 1668 CA SER A 206 -11.733 12.217 25.216 1.00 27.84 C -ATOM 1669 C SER A 206 -11.967 10.855 24.528 1.00 29.47 C -ATOM 1670 O SER A 206 -12.897 10.743 23.729 1.00 31.16 O -ATOM 1671 CB SER A 206 -11.626 13.328 24.157 1.00 26.19 C -ATOM 1672 OG SER A 206 -11.617 14.604 24.751 1.00 24.09 O -ATOM 1673 N TYR A 207 -11.128 9.851 24.843 1.00 28.56 N -ATOM 1674 CA TYR A 207 -11.162 8.473 24.345 1.00 32.70 C -ATOM 1675 C TYR A 207 -10.989 8.368 22.820 1.00 31.39 C -ATOM 1676 O TYR A 207 -11.769 7.696 22.144 1.00 30.06 O -ATOM 1677 CB TYR A 207 -12.394 7.709 24.880 1.00 30.96 C -ATOM 1678 CG TYR A 207 -12.345 7.450 26.371 1.00 34.33 C -ATOM 1679 CD1 TYR A 207 -11.907 6.200 26.857 1.00 36.92 C -ATOM 1680 CD2 TYR A 207 -12.731 8.458 27.278 1.00 36.95 C -ATOM 1681 CE1 TYR A 207 -11.879 5.955 28.242 1.00 37.95 C -ATOM 1682 CE2 TYR A 207 -12.691 8.218 28.662 1.00 40.57 C -ATOM 1683 CZ TYR A 207 -12.279 6.961 29.144 1.00 40.86 C -ATOM 1684 OH TYR A 207 -12.276 6.728 30.487 1.00 41.22 O -ATOM 1685 N GLY A 208 -9.946 9.044 22.318 1.00 32.34 N -ATOM 1686 CA GLY A 208 -9.550 9.025 20.918 1.00 32.39 C -ATOM 1687 C GLY A 208 -10.438 9.898 20.025 1.00 28.58 C -ATOM 1688 O GLY A 208 -10.413 9.704 18.811 1.00 35.94 O -ATOM 1689 N GLN A 209 -11.199 10.859 20.582 1.00 30.92 N -ATOM 1690 CA GLN A 209 -11.902 11.875 19.793 1.00 34.52 C -ATOM 1691 C GLN A 209 -10.882 12.843 19.169 1.00 36.64 C -ATOM 1692 O GLN A 209 -9.868 13.154 19.797 1.00 31.72 O -ATOM 1693 CB GLN A 209 -12.899 12.631 20.692 1.00 34.54 C -ATOM 1694 CG GLN A 209 -13.899 13.518 19.917 0.50 36.75 C -ATOM 1695 CD GLN A 209 -14.875 14.266 20.829 0.50 40.14 C -ATOM 1696 OE1 GLN A 209 -15.032 15.477 20.707 0.50 37.92 O -ATOM 1697 NE2 GLN A 209 -15.548 13.555 21.736 0.50 40.41 N -ATOM 1698 N LYS A 210 -11.177 13.298 17.943 1.00 36.12 N -ATOM 1699 CA LYS A 210 -10.363 14.264 17.209 1.00 33.48 C -ATOM 1700 C LYS A 210 -10.479 15.673 17.833 1.00 35.55 C -ATOM 1701 O LYS A 210 -11.599 16.099 18.128 1.00 32.30 O -ATOM 1702 CB LYS A 210 -10.842 14.288 15.748 1.00 33.92 C -ATOM 1703 CG LYS A 210 -10.491 13.006 14.978 1.00 45.74 C -ATOM 1704 CD LYS A 210 -10.960 13.054 13.519 0.50 46.60 C -ATOM 1705 CE LYS A 210 -10.598 11.777 12.749 0.50 49.79 C -ATOM 1706 NZ LYS A 210 -11.132 11.810 11.377 0.50 58.18 N -ATOM 1707 N PRO A 211 -9.334 16.366 18.035 1.00 30.94 N -ATOM 1708 CA PRO A 211 -9.324 17.729 18.592 1.00 30.49 C -ATOM 1709 C PRO A 211 -9.850 18.759 17.580 1.00 26.62 C -ATOM 1710 O PRO A 211 -9.556 18.639 16.390 1.00 29.26 O -ATOM 1711 CB PRO A 211 -7.843 17.944 18.933 1.00 31.61 C -ATOM 1712 CG PRO A 211 -7.086 17.149 17.883 1.00 28.71 C -ATOM 1713 CD PRO A 211 -7.982 15.935 17.663 1.00 27.98 C -ATOM 1714 N TYR A 212 -10.624 19.740 18.073 1.00 26.95 N -ATOM 1715 CA TYR A 212 -11.217 20.843 17.304 1.00 30.89 C -ATOM 1716 C TYR A 212 -12.125 20.335 16.164 1.00 33.71 C -ATOM 1717 O TYR A 212 -11.917 20.701 15.005 1.00 36.60 O -ATOM 1718 CB TYR A 212 -10.120 21.791 16.763 1.00 30.80 C -ATOM 1719 CG TYR A 212 -9.092 22.281 17.765 1.00 27.82 C -ATOM 1720 CD1 TYR A 212 -9.357 23.407 18.570 1.00 25.79 C -ATOM 1721 CD2 TYR A 212 -7.853 21.617 17.875 1.00 29.16 C -ATOM 1722 CE1 TYR A 212 -8.383 23.870 19.478 1.00 32.66 C -ATOM 1723 CE2 TYR A 212 -6.894 22.063 18.799 1.00 22.85 C -ATOM 1724 CZ TYR A 212 -7.152 23.195 19.591 1.00 26.31 C -ATOM 1725 OH TYR A 212 -6.203 23.635 20.464 1.00 26.78 O -ATOM 1726 N ARG A 213 -13.077 19.446 16.499 1.00 30.78 N -ATOM 1727 CA ARG A 213 -13.938 18.778 15.520 1.00 38.45 C -ATOM 1728 C ARG A 213 -14.843 19.768 14.763 1.00 32.33 C -ATOM 1729 O ARG A 213 -15.400 20.684 15.369 1.00 33.98 O -ATOM 1730 CB ARG A 213 -14.733 17.636 16.192 1.00 40.84 C -ATOM 1731 CG ARG A 213 -15.923 18.070 17.067 1.00 44.04 C -ATOM 1732 CD ARG A 213 -16.603 16.881 17.749 1.00 41.82 C -ATOM 1733 NE ARG A 213 -17.840 17.294 18.425 1.00 42.68 N -ATOM 1734 CZ ARG A 213 -18.566 16.533 19.259 1.00 46.24 C -ATOM 1735 NH1 ARG A 213 -19.672 17.043 19.814 1.00 45.20 N -ATOM 1736 NH2 ARG A 213 -18.205 15.274 19.547 1.00 44.29 N -ATOM 1737 N GLY A 214 -14.943 19.558 13.443 1.00 36.03 N -ATOM 1738 CA GLY A 214 -15.725 20.380 12.520 1.00 43.19 C -ATOM 1739 C GLY A 214 -15.028 21.696 12.132 1.00 47.24 C -ATOM 1740 O GLY A 214 -15.530 22.382 11.244 1.00 45.40 O -ATOM 1741 N MET A 215 -13.894 22.051 12.764 1.00 39.88 N -ATOM 1742 CA MET A 215 -13.157 23.287 12.509 1.00 39.20 C -ATOM 1743 C MET A 215 -12.047 23.055 11.480 1.00 42.52 C -ATOM 1744 O MET A 215 -11.401 22.007 11.509 1.00 42.23 O -ATOM 1745 CB MET A 215 -12.532 23.812 13.817 1.00 40.50 C -ATOM 1746 CG MET A 215 -13.537 24.013 14.962 1.00 32.91 C -ATOM 1747 SD MET A 215 -12.825 24.669 16.493 1.00 41.69 S -ATOM 1748 CE MET A 215 -12.320 26.309 15.918 1.00 40.34 C -ATOM 1749 N LYS A 216 -11.796 24.072 10.642 1.00 47.28 N -ATOM 1750 CA LYS A 216 -10.590 24.153 9.818 1.00 52.80 C -ATOM 1751 C LYS A 216 -9.419 24.689 10.664 1.00 47.44 C -ATOM 1752 O LYS A 216 -9.657 25.399 11.639 1.00 46.47 O -ATOM 1753 CB LYS A 216 -10.891 25.029 8.576 1.00 51.24 C -ATOM 1754 CG LYS A 216 -9.744 25.151 7.547 1.00 59.18 C -ATOM 1755 CD LYS A 216 -9.337 23.814 6.890 1.00 64.26 C -ATOM 1756 CE LYS A 216 -7.844 23.739 6.544 1.00 62.16 C -ATOM 1757 NZ LYS A 216 -7.482 22.408 6.025 1.00 60.96 N -ATOM 1758 N GLY A 217 -8.174 24.365 10.270 1.00 52.39 N -ATOM 1759 CA GLY A 217 -6.938 24.819 10.927 1.00 44.91 C -ATOM 1760 C GLY A 217 -6.805 26.356 11.001 1.00 47.12 C -ATOM 1761 O GLY A 217 -6.179 26.865 11.929 1.00 49.06 O -ATOM 1762 N SER A 218 -7.443 27.080 10.063 1.00 49.40 N -ATOM 1763 CA SER A 218 -7.637 28.533 10.053 1.00 47.04 C -ATOM 1764 C SER A 218 -8.460 29.030 11.257 1.00 49.41 C -ATOM 1765 O SER A 218 -8.042 29.970 11.933 1.00 48.96 O -ATOM 1766 CB SER A 218 -8.314 28.910 8.714 1.00 50.90 C -ATOM 1767 OG SER A 218 -8.648 30.281 8.629 1.00 60.00 O -ATOM 1768 N GLU A 219 -9.609 28.378 11.497 1.00 47.56 N -ATOM 1769 CA GLU A 219 -10.529 28.664 12.598 1.00 44.79 C -ATOM 1770 C GLU A 219 -9.951 28.276 13.967 1.00 41.15 C -ATOM 1771 O GLU A 219 -10.281 28.930 14.954 1.00 41.60 O -ATOM 1772 CB GLU A 219 -11.864 27.937 12.354 1.00 48.87 C -ATOM 1773 CG GLU A 219 -12.547 28.339 11.031 1.00 50.79 C -ATOM 1774 CD GLU A 219 -13.828 27.549 10.775 1.00 54.80 C -ATOM 1775 OE1 GLU A 219 -13.765 26.306 10.893 1.00 55.22 O -ATOM 1776 OE2 GLU A 219 -14.843 28.200 10.445 1.00 59.31 O -ATOM 1777 N VAL A 220 -9.087 27.246 13.998 1.00 43.77 N -ATOM 1778 CA VAL A 220 -8.336 26.829 15.180 1.00 39.69 C -ATOM 1779 C VAL A 220 -7.284 27.877 15.576 1.00 42.84 C -ATOM 1780 O VAL A 220 -7.206 28.210 16.755 1.00 37.60 O -ATOM 1781 CB VAL A 220 -7.663 25.443 14.971 1.00 40.70 C -ATOM 1782 CG1 VAL A 220 -6.665 25.024 16.070 1.00 37.18 C -ATOM 1783 CG2 VAL A 220 -8.742 24.363 14.827 1.00 41.45 C -ATOM 1784 N THR A 221 -6.554 28.430 14.591 1.00 44.86 N -ATOM 1785 CA THR A 221 -5.604 29.528 14.801 1.00 43.62 C -ATOM 1786 C THR A 221 -6.294 30.805 15.325 1.00 40.66 C -ATOM 1787 O THR A 221 -5.773 31.415 16.256 1.00 37.04 O -ATOM 1788 CB THR A 221 -4.825 29.879 13.504 1.00 47.20 C -ATOM 1789 OG1 THR A 221 -4.120 28.734 13.066 1.00 47.48 O -ATOM 1790 CG2 THR A 221 -3.806 31.028 13.636 1.00 48.50 C -ATOM 1791 N ALA A 222 -7.473 31.136 14.767 1.00 45.90 N -ATOM 1792 CA ALA A 222 -8.321 32.244 15.207 1.00 39.77 C -ATOM 1793 C ALA A 222 -8.868 32.061 16.635 1.00 42.50 C -ATOM 1794 O ALA A 222 -8.854 33.024 17.396 1.00 42.24 O -ATOM 1795 CB ALA A 222 -9.466 32.440 14.202 1.00 49.52 C -ATOM 1796 N MET A 223 -9.305 30.836 16.978 1.00 47.74 N -ATOM 1797 CA MET A 223 -9.778 30.436 18.308 1.00 36.66 C -ATOM 1798 C MET A 223 -8.689 30.579 19.388 1.00 40.45 C -ATOM 1799 O MET A 223 -8.945 31.187 20.425 1.00 35.81 O -ATOM 1800 CB MET A 223 -10.351 29.000 18.230 1.00 44.00 C -ATOM 1801 CG MET A 223 -10.734 28.350 19.571 1.00 41.94 C -ATOM 1802 SD MET A 223 -11.171 26.599 19.468 1.00 42.51 S -ATOM 1803 CE MET A 223 -11.067 26.176 21.223 1.00 43.88 C -ATOM 1804 N LEU A 224 -7.493 30.033 19.120 1.00 37.48 N -ATOM 1805 CA LEU A 224 -6.344 30.085 20.027 1.00 37.88 C -ATOM 1806 C LEU A 224 -5.807 31.511 20.238 1.00 38.68 C -ATOM 1807 O LEU A 224 -5.336 31.816 21.334 1.00 37.54 O -ATOM 1808 CB LEU A 224 -5.233 29.152 19.506 1.00 37.02 C -ATOM 1809 CG LEU A 224 -5.619 27.657 19.509 1.00 35.89 C -ATOM 1810 CD1 LEU A 224 -4.598 26.848 18.694 1.00 33.81 C -ATOM 1811 CD2 LEU A 224 -5.815 27.104 20.932 1.00 28.48 C -ATOM 1812 N GLU A 225 -5.928 32.357 19.201 1.00 38.54 N -ATOM 1813 CA GLU A 225 -5.549 33.767 19.217 1.00 43.21 C -ATOM 1814 C GLU A 225 -6.547 34.656 19.993 1.00 44.26 C -ATOM 1815 O GLU A 225 -6.109 35.645 20.578 1.00 46.93 O -ATOM 1816 CB GLU A 225 -5.307 34.213 17.763 1.00 46.86 C -ATOM 1817 CG GLU A 225 -4.755 35.640 17.595 1.00 49.87 C -ATOM 1818 CD GLU A 225 -4.416 35.952 16.137 1.00 55.11 C -ATOM 1819 OE1 GLU A 225 -3.654 35.158 15.541 1.00 55.17 O -ATOM 1820 OE2 GLU A 225 -4.920 36.984 15.644 1.00 62.07 O -ATOM 1821 N LYS A 226 -7.837 34.261 20.062 1.00 41.14 N -ATOM 1822 CA LYS A 226 -8.831 34.847 20.980 1.00 42.87 C -ATOM 1823 C LYS A 226 -8.550 34.533 22.464 1.00 48.74 C -ATOM 1824 O LYS A 226 -9.072 35.239 23.326 1.00 52.69 O -ATOM 1825 CB LYS A 226 -10.257 34.353 20.644 1.00 46.02 C -ATOM 1826 CG LYS A 226 -10.881 34.922 19.364 1.00 47.04 C -ATOM 1827 CD LYS A 226 -12.293 34.351 19.148 1.00 57.41 C -ATOM 1828 CE LYS A 226 -12.898 34.661 17.776 1.00 60.50 C -ATOM 1829 NZ LYS A 226 -12.260 33.854 16.722 1.00 60.44 N -ATOM 1830 N GLY A 227 -7.763 33.478 22.732 1.00 41.12 N -ATOM 1831 CA GLY A 227 -7.465 32.986 24.074 1.00 39.51 C -ATOM 1832 C GLY A 227 -8.349 31.790 24.454 1.00 36.06 C -ATOM 1833 O GLY A 227 -8.172 31.251 25.546 1.00 39.02 O -ATOM 1834 N GLU A 228 -9.267 31.351 23.571 1.00 33.68 N -ATOM 1835 CA GLU A 228 -10.094 30.160 23.762 1.00 37.64 C -ATOM 1836 C GLU A 228 -9.256 28.876 23.654 1.00 41.12 C -ATOM 1837 O GLU A 228 -8.356 28.790 22.817 1.00 37.21 O -ATOM 1838 CB GLU A 228 -11.220 30.116 22.714 1.00 44.53 C -ATOM 1839 CG GLU A 228 -12.200 31.304 22.746 1.00 53.25 C -ATOM 1840 CD GLU A 228 -13.285 31.205 21.666 1.00 57.26 C -ATOM 1841 OE1 GLU A 228 -13.632 30.067 21.279 1.00 55.17 O -ATOM 1842 OE2 GLU A 228 -13.758 32.282 21.244 1.00 64.47 O -ATOM 1843 N ARG A 229 -9.609 27.894 24.490 1.00 40.24 N -ATOM 1844 CA ARG A 229 -9.058 26.543 24.481 1.00 35.95 C -ATOM 1845 C ARG A 229 -10.210 25.533 24.504 1.00 43.68 C -ATOM 1846 O ARG A 229 -11.319 25.879 24.917 1.00 39.70 O -ATOM 1847 CB ARG A 229 -8.148 26.343 25.710 1.00 34.70 C -ATOM 1848 CG ARG A 229 -6.931 27.278 25.789 1.00 36.29 C -ATOM 1849 CD ARG A 229 -5.900 27.047 24.677 1.00 32.40 C -ATOM 1850 NE ARG A 229 -4.760 27.967 24.780 1.00 36.59 N -ATOM 1851 CZ ARG A 229 -4.657 29.200 24.264 1.00 36.16 C -ATOM 1852 NH1 ARG A 229 -5.640 29.750 23.542 1.00 34.53 N -ATOM 1853 NH2 ARG A 229 -3.538 29.897 24.486 1.00 37.96 N -ATOM 1854 N MET A 230 -9.915 24.291 24.079 1.00 36.75 N -ATOM 1855 CA MET A 230 -10.843 23.158 24.146 1.00 36.52 C -ATOM 1856 C MET A 230 -11.285 22.879 25.588 1.00 29.29 C -ATOM 1857 O MET A 230 -10.463 22.973 26.500 1.00 35.72 O -ATOM 1858 CB MET A 230 -10.201 21.889 23.555 1.00 35.34 C -ATOM 1859 CG MET A 230 -9.882 21.985 22.058 1.00 33.17 C -ATOM 1860 SD MET A 230 -9.371 20.417 21.303 1.00 32.35 S -ATOM 1861 CE MET A 230 -7.740 20.201 22.061 1.00 21.99 C -ATOM 1862 N GLY A 231 -12.574 22.545 25.751 1.00 41.81 N -ATOM 1863 CA GLY A 231 -13.208 22.281 27.040 1.00 39.05 C -ATOM 1864 C GLY A 231 -12.679 20.992 27.682 1.00 39.30 C -ATOM 1865 O GLY A 231 -12.055 20.159 27.025 1.00 43.88 O -ATOM 1866 N CYS A 232 -12.964 20.836 28.982 1.00 41.64 N -ATOM 1867 CA CYS A 232 -12.625 19.667 29.791 1.00 40.34 C -ATOM 1868 C CYS A 232 -13.399 18.430 29.281 1.00 40.49 C -ATOM 1869 O CYS A 232 -14.630 18.480 29.304 1.00 41.61 O -ATOM 1870 CB CYS A 232 -12.960 19.966 31.268 1.00 41.97 C -ATOM 1871 SG CYS A 232 -12.401 18.642 32.376 1.00 46.04 S -ATOM 1872 N PRO A 233 -12.702 17.356 28.827 1.00 34.29 N -ATOM 1873 CA PRO A 233 -13.362 16.074 28.495 1.00 35.32 C -ATOM 1874 C PRO A 233 -14.170 15.490 29.668 1.00 37.02 C -ATOM 1875 O PRO A 233 -13.795 15.693 30.823 1.00 40.50 O -ATOM 1876 CB PRO A 233 -12.202 15.145 28.095 1.00 32.23 C -ATOM 1877 CG PRO A 233 -11.066 16.074 27.707 1.00 32.57 C -ATOM 1878 CD PRO A 233 -11.252 17.260 28.640 1.00 33.67 C -ATOM 1879 N ALA A 234 -15.278 14.800 29.354 1.00 43.52 N -ATOM 1880 CA ALA A 234 -16.165 14.182 30.341 1.00 42.59 C -ATOM 1881 C ALA A 234 -15.433 13.149 31.217 1.00 41.81 C -ATOM 1882 O ALA A 234 -14.858 12.199 30.685 1.00 42.08 O -ATOM 1883 CB ALA A 234 -17.359 13.545 29.616 1.00 39.05 C -ATOM 1884 N GLY A 235 -15.450 13.379 32.539 1.00 40.49 N -ATOM 1885 CA GLY A 235 -14.795 12.529 33.533 1.00 43.75 C -ATOM 1886 C GLY A 235 -13.292 12.823 33.701 1.00 41.45 C -ATOM 1887 O GLY A 235 -12.669 12.180 34.544 1.00 41.79 O -ATOM 1888 N CYS A 236 -12.711 13.775 32.943 1.00 41.33 N -ATOM 1889 CA CYS A 236 -11.323 14.223 33.089 1.00 39.10 C -ATOM 1890 C CYS A 236 -11.189 15.023 34.404 1.00 41.44 C -ATOM 1891 O CYS A 236 -11.938 15.988 34.569 1.00 44.83 O -ATOM 1892 CB CYS A 236 -10.899 15.096 31.891 1.00 38.45 C -ATOM 1893 SG CYS A 236 -9.172 15.653 32.005 1.00 38.79 S -ATOM 1894 N PRO A 237 -10.262 14.631 35.311 1.00 43.81 N -ATOM 1895 CA PRO A 237 -9.984 15.394 36.538 1.00 40.68 C -ATOM 1896 C PRO A 237 -9.551 16.839 36.281 1.00 48.13 C -ATOM 1897 O PRO A 237 -8.882 17.118 35.284 1.00 43.78 O -ATOM 1898 CB PRO A 237 -8.850 14.623 37.229 1.00 44.65 C -ATOM 1899 CG PRO A 237 -8.931 13.225 36.665 1.00 45.76 C -ATOM 1900 CD PRO A 237 -9.410 13.448 35.239 1.00 43.90 C -ATOM 1901 N ARG A 238 -9.931 17.706 37.227 1.00 53.53 N -ATOM 1902 CA ARG A 238 -9.572 19.118 37.328 1.00 51.04 C -ATOM 1903 C ARG A 238 -8.066 19.364 37.138 1.00 47.54 C -ATOM 1904 O ARG A 238 -7.696 20.171 36.292 1.00 44.94 O -ATOM 1905 CB ARG A 238 -10.066 19.589 38.708 1.00 57.67 C -ATOM 1906 CG ARG A 238 -9.964 21.093 39.012 1.00 61.31 C -ATOM 1907 CD ARG A 238 -10.188 21.392 40.507 1.00 69.45 C -ATOM 1908 NE ARG A 238 -11.339 20.659 41.069 1.00 73.56 N -ATOM 1909 CZ ARG A 238 -12.624 20.721 40.676 1.00 74.55 C -ATOM 1910 NH1 ARG A 238 -13.040 21.609 39.763 1.00 74.24 N -ATOM 1911 NH2 ARG A 238 -13.509 19.872 41.213 1.00 74.69 N -ATOM 1912 N GLU A 239 -7.247 18.608 37.886 1.00 46.67 N -ATOM 1913 CA GLU A 239 -5.786 18.644 37.898 1.00 49.32 C -ATOM 1914 C GLU A 239 -5.146 18.306 36.536 1.00 48.84 C -ATOM 1915 O GLU A 239 -4.116 18.891 36.200 1.00 44.71 O -ATOM 1916 CB GLU A 239 -5.247 17.691 38.994 1.00 51.24 C -ATOM 1917 CG GLU A 239 -5.686 17.999 40.450 1.00 60.48 C -ATOM 1918 CD GLU A 239 -7.136 17.652 40.823 1.00 60.85 C -ATOM 1919 OE1 GLU A 239 -7.745 16.806 40.129 1.00 58.15 O -ATOM 1920 OE2 GLU A 239 -7.621 18.250 41.807 1.00 67.41 O -ATOM 1921 N MET A 240 -5.773 17.392 35.775 1.00 43.32 N -ATOM 1922 CA MET A 240 -5.347 17.004 34.430 1.00 43.15 C -ATOM 1923 C MET A 240 -5.738 18.030 33.363 1.00 40.10 C -ATOM 1924 O MET A 240 -4.945 18.250 32.450 1.00 34.17 O -ATOM 1925 CB MET A 240 -5.875 15.599 34.087 1.00 42.29 C -ATOM 1926 CG MET A 240 -5.342 14.481 34.998 1.00 35.51 C -ATOM 1927 SD MET A 240 -3.569 14.113 34.847 1.00 40.58 S -ATOM 1928 CE MET A 240 -2.805 15.323 35.969 1.00 46.93 C -ATOM 1929 N TYR A 241 -6.910 18.670 33.507 1.00 41.24 N -ATOM 1930 CA TYR A 241 -7.348 19.743 32.615 1.00 41.96 C -ATOM 1931 C TYR A 241 -6.564 21.055 32.819 1.00 42.46 C -ATOM 1932 O TYR A 241 -6.299 21.746 31.836 1.00 38.12 O -ATOM 1933 CB TYR A 241 -8.870 19.939 32.729 1.00 40.64 C -ATOM 1934 CG TYR A 241 -9.419 20.985 31.775 1.00 39.33 C -ATOM 1935 CD1 TYR A 241 -9.267 20.805 30.386 1.00 37.24 C -ATOM 1936 CD2 TYR A 241 -10.034 22.156 32.266 1.00 46.54 C -ATOM 1937 CE1 TYR A 241 -9.715 21.790 29.490 1.00 39.30 C -ATOM 1938 CE2 TYR A 241 -10.499 23.136 31.368 1.00 44.21 C -ATOM 1939 CZ TYR A 241 -10.336 22.955 29.980 1.00 43.82 C -ATOM 1940 OH TYR A 241 -10.762 23.922 29.120 1.00 45.72 O -ATOM 1941 N ASP A 242 -6.158 21.347 34.067 1.00 43.23 N -ATOM 1942 CA ASP A 242 -5.231 22.435 34.402 1.00 46.31 C -ATOM 1943 C ASP A 242 -3.846 22.246 33.759 1.00 44.27 C -ATOM 1944 O ASP A 242 -3.262 23.235 33.319 1.00 43.96 O -ATOM 1945 CB ASP A 242 -5.080 22.685 35.924 1.00 45.86 C -ATOM 1946 CG ASP A 242 -6.386 22.957 36.682 1.00 54.76 C -ATOM 1947 OD1 ASP A 242 -7.366 23.395 36.038 1.00 56.77 O -ATOM 1948 OD2 ASP A 242 -6.360 22.785 37.921 1.00 57.91 O -ATOM 1949 N LEU A 243 -3.371 20.989 33.671 1.00 36.70 N -ATOM 1950 CA LEU A 243 -2.121 20.632 32.999 1.00 39.13 C -ATOM 1951 C LEU A 243 -2.199 20.766 31.463 1.00 34.92 C -ATOM 1952 O LEU A 243 -1.204 21.187 30.877 1.00 37.46 O -ATOM 1953 CB LEU A 243 -1.646 19.238 33.472 1.00 41.99 C -ATOM 1954 CG LEU A 243 -0.284 18.755 32.905 1.00 42.82 C -ATOM 1955 CD1 LEU A 243 0.874 19.731 33.209 1.00 45.96 C -ATOM 1956 CD2 LEU A 243 0.036 17.322 33.378 1.00 44.65 C -ATOM 1957 N MET A 244 -3.364 20.479 30.842 1.00 36.22 N -ATOM 1958 CA MET A 244 -3.610 20.736 29.412 1.00 34.12 C -ATOM 1959 C MET A 244 -3.522 22.228 29.061 1.00 33.99 C -ATOM 1960 O MET A 244 -2.883 22.569 28.071 1.00 34.36 O -ATOM 1961 CB MET A 244 -4.992 20.230 28.956 1.00 32.67 C -ATOM 1962 CG MET A 244 -5.200 18.719 28.982 1.00 29.97 C -ATOM 1963 SD MET A 244 -6.901 18.286 28.534 1.00 34.95 S -ATOM 1964 CE MET A 244 -7.027 16.676 29.337 1.00 32.49 C -ATOM 1965 N ASN A 245 -4.152 23.087 29.881 1.00 38.52 N -ATOM 1966 CA ASN A 245 -4.130 24.544 29.720 1.00 38.74 C -ATOM 1967 C ASN A 245 -2.747 25.149 29.990 1.00 37.08 C -ATOM 1968 O ASN A 245 -2.392 26.114 29.316 1.00 37.88 O -ATOM 1969 CB ASN A 245 -5.210 25.174 30.623 1.00 39.92 C -ATOM 1970 CG ASN A 245 -6.600 25.081 29.994 1.00 41.83 C -ATOM 1971 OD1 ASN A 245 -6.920 25.845 29.086 1.00 52.54 O -ATOM 1972 ND2 ASN A 245 -7.426 24.152 30.468 1.00 42.11 N -ATOM 1973 N LEU A 246 -1.973 24.557 30.914 1.00 34.96 N -ATOM 1974 CA LEU A 246 -0.580 24.929 31.157 1.00 36.21 C -ATOM 1975 C LEU A 246 0.327 24.563 29.964 1.00 39.81 C -ATOM 1976 O LEU A 246 1.185 25.364 29.601 1.00 39.73 O -ATOM 1977 CB LEU A 246 -0.108 24.294 32.482 1.00 42.99 C -ATOM 1978 CG LEU A 246 1.256 24.803 32.993 1.00 47.66 C -ATOM 1979 CD1 LEU A 246 1.224 26.302 33.364 1.00 50.10 C -ATOM 1980 CD2 LEU A 246 1.789 23.912 34.134 1.00 52.94 C -ATOM 1981 N CYS A 247 0.072 23.402 29.334 1.00 36.33 N -ATOM 1982 CA CYS A 247 0.700 22.975 28.081 1.00 30.03 C -ATOM 1983 C CYS A 247 0.358 23.911 26.903 1.00 30.35 C -ATOM 1984 O CYS A 247 1.223 24.145 26.060 1.00 28.86 O -ATOM 1985 CB CYS A 247 0.323 21.524 27.720 1.00 29.09 C -ATOM 1986 SG CYS A 247 1.141 20.336 28.818 1.00 32.63 S -ATOM 1987 N TRP A 248 -0.871 24.459 26.897 1.00 28.49 N -ATOM 1988 CA TRP A 248 -1.367 25.400 25.895 1.00 28.47 C -ATOM 1989 C TRP A 248 -1.152 26.879 26.274 1.00 34.57 C -ATOM 1990 O TRP A 248 -1.954 27.722 25.866 1.00 32.38 O -ATOM 1991 CB TRP A 248 -2.852 25.132 25.590 1.00 28.85 C -ATOM 1992 CG TRP A 248 -3.265 23.763 25.160 1.00 31.36 C -ATOM 1993 CD1 TRP A 248 -2.578 22.942 24.333 1.00 25.69 C -ATOM 1994 CD2 TRP A 248 -4.523 23.086 25.451 1.00 29.00 C -ATOM 1995 NE1 TRP A 248 -3.319 21.802 24.108 1.00 26.61 N -ATOM 1996 CE2 TRP A 248 -4.527 21.831 24.775 1.00 29.37 C -ATOM 1997 CE3 TRP A 248 -5.666 23.405 26.224 1.00 31.18 C -ATOM 1998 CZ2 TRP A 248 -5.609 20.938 24.863 1.00 24.89 C -ATOM 1999 CZ3 TRP A 248 -6.754 22.516 26.323 1.00 32.86 C -ATOM 2000 CH2 TRP A 248 -6.726 21.284 25.644 1.00 31.02 C -ATOM 2001 N THR A 249 -0.070 27.206 27.001 1.00 35.03 N -ATOM 2002 CA THR A 249 0.342 28.600 27.202 1.00 32.11 C -ATOM 2003 C THR A 249 0.852 29.177 25.866 1.00 36.55 C -ATOM 2004 O THR A 249 1.727 28.565 25.254 1.00 34.93 O -ATOM 2005 CB THR A 249 1.470 28.734 28.256 1.00 36.22 C -ATOM 2006 OG1 THR A 249 1.036 28.198 29.489 1.00 39.51 O -ATOM 2007 CG2 THR A 249 1.914 30.180 28.538 1.00 39.62 C -ATOM 2008 N TYR A 250 0.258 30.297 25.414 1.00 36.63 N -ATOM 2009 CA TYR A 250 0.530 30.907 24.104 1.00 42.76 C -ATOM 2010 C TYR A 250 2.003 31.315 23.924 1.00 43.53 C -ATOM 2011 O TYR A 250 2.590 31.017 22.884 1.00 42.70 O -ATOM 2012 CB TYR A 250 -0.435 32.091 23.873 1.00 42.82 C -ATOM 2013 CG TYR A 250 -0.430 32.673 22.467 1.00 40.80 C -ATOM 2014 CD1 TYR A 250 -1.397 32.263 21.523 1.00 38.28 C -ATOM 2015 CD2 TYR A 250 0.546 33.622 22.093 1.00 43.93 C -ATOM 2016 CE1 TYR A 250 -1.368 32.774 20.210 1.00 36.17 C -ATOM 2017 CE2 TYR A 250 0.583 34.123 20.780 1.00 36.06 C -ATOM 2018 CZ TYR A 250 -0.368 33.694 19.835 1.00 40.46 C -ATOM 2019 OH TYR A 250 -0.308 34.169 18.558 1.00 40.36 O -ATOM 2020 N ASP A 251 2.564 31.951 24.965 1.00 45.09 N -ATOM 2021 CA ASP A 251 3.961 32.373 25.045 1.00 46.46 C -ATOM 2022 C ASP A 251 4.840 31.168 25.405 1.00 40.32 C -ATOM 2023 O ASP A 251 4.622 30.549 26.445 1.00 48.51 O -ATOM 2024 CB ASP A 251 4.188 33.525 26.056 1.00 48.68 C -ATOM 2025 CG ASP A 251 3.214 34.706 25.940 1.00 54.86 C -ATOM 2026 OD1 ASP A 251 2.649 34.908 24.842 1.00 51.87 O -ATOM 2027 OD2 ASP A 251 3.100 35.429 26.953 1.00 57.65 O -ATOM 2028 N VAL A 252 5.822 30.873 24.539 1.00 43.74 N -ATOM 2029 CA VAL A 252 6.774 29.763 24.674 1.00 42.02 C -ATOM 2030 C VAL A 252 7.629 29.857 25.948 1.00 47.93 C -ATOM 2031 O VAL A 252 7.892 28.839 26.582 1.00 42.97 O -ATOM 2032 CB VAL A 252 7.751 29.730 23.466 1.00 47.59 C -ATOM 2033 CG1 VAL A 252 8.834 28.631 23.534 1.00 44.24 C -ATOM 2034 CG2 VAL A 252 6.974 29.578 22.159 1.00 45.52 C -ATOM 2035 N GLU A 253 8.022 31.087 26.300 1.00 49.20 N -ATOM 2036 CA GLU A 253 8.851 31.442 27.446 1.00 49.74 C -ATOM 2037 C GLU A 253 8.213 31.022 28.784 1.00 46.05 C -ATOM 2038 O GLU A 253 8.922 30.520 29.655 1.00 51.31 O -ATOM 2039 CB GLU A 253 9.138 32.965 27.428 1.00 54.59 C -ATOM 2040 CG GLU A 253 9.898 33.513 26.191 1.00 61.03 C -ATOM 2041 CD GLU A 253 9.122 33.545 24.865 1.00 62.28 C -ATOM 2042 OE1 GLU A 253 7.873 33.599 24.912 1.00 64.33 O -ATOM 2043 OE2 GLU A 253 9.800 33.498 23.815 1.00 66.88 O -ATOM 2044 N ASN A 254 6.886 31.205 28.888 1.00 46.82 N -ATOM 2045 CA ASN A 254 6.077 30.922 30.077 1.00 46.47 C -ATOM 2046 C ASN A 254 5.436 29.523 30.051 1.00 47.66 C -ATOM 2047 O ASN A 254 4.946 29.085 31.091 1.00 48.43 O -ATOM 2048 CB ASN A 254 5.003 32.024 30.208 1.00 47.75 C -ATOM 2049 CG ASN A 254 5.615 33.404 30.468 1.00 54.58 C -ATOM 2050 OD1 ASN A 254 6.315 33.596 31.460 1.00 51.92 O -ATOM 2051 ND2 ASN A 254 5.357 34.369 29.583 1.00 50.11 N -ATOM 2052 N ARG A 255 5.466 28.831 28.899 1.00 47.05 N -ATOM 2053 CA ARG A 255 5.060 27.430 28.764 1.00 38.86 C -ATOM 2054 C ARG A 255 6.116 26.529 29.443 1.00 43.28 C -ATOM 2055 O ARG A 255 7.305 26.800 29.273 1.00 42.71 O -ATOM 2056 CB ARG A 255 4.955 27.117 27.256 1.00 37.58 C -ATOM 2057 CG ARG A 255 4.179 25.831 26.909 1.00 35.57 C -ATOM 2058 CD ARG A 255 4.236 25.507 25.412 1.00 30.15 C -ATOM 2059 NE ARG A 255 3.656 26.578 24.590 1.00 32.13 N -ATOM 2060 CZ ARG A 255 3.993 26.869 23.322 1.00 33.42 C -ATOM 2061 NH1 ARG A 255 4.860 26.112 22.641 1.00 27.87 N -ATOM 2062 NH2 ARG A 255 3.471 27.949 22.730 1.00 28.25 N -ATOM 2063 N PRO A 256 5.700 25.499 30.213 1.00 40.32 N -ATOM 2064 CA PRO A 256 6.652 24.570 30.853 1.00 40.49 C -ATOM 2065 C PRO A 256 7.395 23.680 29.839 1.00 37.42 C -ATOM 2066 O PRO A 256 6.911 23.485 28.724 1.00 37.66 O -ATOM 2067 CB PRO A 256 5.751 23.728 31.769 1.00 45.43 C -ATOM 2068 CG PRO A 256 4.422 23.684 31.039 1.00 42.90 C -ATOM 2069 CD PRO A 256 4.317 25.093 30.468 1.00 39.09 C -ATOM 2070 N GLY A 257 8.544 23.137 30.267 1.00 37.12 N -ATOM 2071 CA GLY A 257 9.229 22.045 29.576 1.00 39.81 C -ATOM 2072 C GLY A 257 8.668 20.703 30.075 1.00 38.88 C -ATOM 2073 O GLY A 257 7.854 20.654 31.002 1.00 39.58 O -ATOM 2074 N PHE A 258 9.128 19.599 29.467 1.00 32.84 N -ATOM 2075 CA PHE A 258 8.743 18.237 29.839 1.00 35.29 C -ATOM 2076 C PHE A 258 9.199 17.763 31.222 1.00 42.49 C -ATOM 2077 O PHE A 258 8.543 16.879 31.765 1.00 42.05 O -ATOM 2078 CB PHE A 258 9.136 17.216 28.760 1.00 35.05 C -ATOM 2079 CG PHE A 258 8.165 17.157 27.608 1.00 30.56 C -ATOM 2080 CD1 PHE A 258 6.872 16.630 27.814 1.00 30.26 C -ATOM 2081 CD2 PHE A 258 8.501 17.713 26.360 1.00 29.20 C -ATOM 2082 CE1 PHE A 258 5.960 16.614 26.771 1.00 27.59 C -ATOM 2083 CE2 PHE A 258 7.574 17.675 25.330 1.00 29.09 C -ATOM 2084 CZ PHE A 258 6.316 17.120 25.529 1.00 28.34 C -ATOM 2085 N ALA A 259 10.262 18.358 31.789 1.00 44.38 N -ATOM 2086 CA ALA A 259 10.685 18.097 33.166 1.00 46.52 C -ATOM 2087 C ALA A 259 9.628 18.522 34.203 1.00 43.50 C -ATOM 2088 O ALA A 259 9.343 17.747 35.117 1.00 49.06 O -ATOM 2089 CB ALA A 259 12.042 18.764 33.431 1.00 49.52 C -ATOM 2090 N ALA A 260 9.038 19.714 34.005 1.00 41.04 N -ATOM 2091 CA ALA A 260 7.951 20.258 34.819 1.00 44.92 C -ATOM 2092 C ALA A 260 6.612 19.531 34.610 1.00 46.78 C -ATOM 2093 O ALA A 260 5.935 19.245 35.598 1.00 50.06 O -ATOM 2094 CB ALA A 260 7.811 21.760 34.530 1.00 42.03 C -ATOM 2095 N VAL A 261 6.265 19.230 33.343 1.00 47.77 N -ATOM 2096 CA VAL A 261 5.036 18.518 32.975 1.00 39.80 C -ATOM 2097 C VAL A 261 5.017 17.068 33.493 1.00 40.47 C -ATOM 2098 O VAL A 261 4.005 16.670 34.067 1.00 46.14 O -ATOM 2099 CB VAL A 261 4.784 18.532 31.438 1.00 38.25 C -ATOM 2100 CG1 VAL A 261 3.686 17.572 30.931 1.00 40.67 C -ATOM 2101 CG2 VAL A 261 4.462 19.954 30.949 1.00 34.90 C -ATOM 2102 N GLU A 262 6.136 16.336 33.330 1.00 39.72 N -ATOM 2103 CA GLU A 262 6.311 14.967 33.822 1.00 43.85 C -ATOM 2104 C GLU A 262 6.187 14.868 35.344 1.00 49.16 C -ATOM 2105 O GLU A 262 5.525 13.945 35.804 1.00 42.76 O -ATOM 2106 CB GLU A 262 7.625 14.354 33.275 1.00 41.71 C -ATOM 2107 CG GLU A 262 7.956 12.885 33.654 1.00 42.93 C -ATOM 2108 CD GLU A 262 8.501 12.652 35.071 1.00 51.16 C -ATOM 2109 OE1 GLU A 262 9.370 13.442 35.501 1.00 55.21 O -ATOM 2110 OE2 GLU A 262 8.046 11.681 35.714 1.00 43.83 O -ATOM 2111 N LEU A 263 6.794 15.810 36.088 1.00 48.95 N -ATOM 2112 CA LEU A 263 6.769 15.824 37.552 1.00 48.04 C -ATOM 2113 C LEU A 263 5.359 16.050 38.127 1.00 47.72 C -ATOM 2114 O LEU A 263 4.987 15.348 39.064 1.00 50.18 O -ATOM 2115 CB LEU A 263 7.787 16.855 38.083 1.00 51.46 C -ATOM 2116 CG LEU A 263 7.990 16.838 39.618 1.00 55.60 C -ATOM 2117 CD1 LEU A 263 8.533 15.484 40.123 1.00 54.77 C -ATOM 2118 CD2 LEU A 263 8.866 18.020 40.075 1.00 59.46 C -ATOM 2119 N ARG A 264 4.590 16.985 37.541 1.00 46.15 N -ATOM 2120 CA ARG A 264 3.189 17.236 37.901 1.00 50.57 C -ATOM 2121 C ARG A 264 2.276 16.027 37.630 1.00 49.54 C -ATOM 2122 O ARG A 264 1.389 15.738 38.433 1.00 52.63 O -ATOM 2123 CB ARG A 264 2.705 18.516 37.184 1.00 51.58 C -ATOM 2124 CG ARG A 264 1.202 18.828 37.357 1.00 58.41 C -ATOM 2125 CD ARG A 264 0.853 20.311 37.167 1.00 64.61 C -ATOM 2126 NE ARG A 264 1.325 21.114 38.306 1.00 73.35 N -ATOM 2127 CZ ARG A 264 1.376 22.454 38.367 1.00 71.56 C -ATOM 2128 NH1 ARG A 264 0.968 23.215 37.342 1.00 71.53 N -ATOM 2129 NH2 ARG A 264 1.839 23.042 39.477 1.00 72.73 N -ATOM 2130 N LEU A 265 2.539 15.344 36.510 1.00 47.28 N -ATOM 2131 CA LEU A 265 1.808 14.176 36.039 1.00 44.67 C -ATOM 2132 C LEU A 265 2.171 12.901 36.832 1.00 47.34 C -ATOM 2133 O LEU A 265 1.287 12.083 37.075 1.00 45.72 O -ATOM 2134 CB LEU A 265 2.084 14.101 34.521 1.00 42.32 C -ATOM 2135 CG LEU A 265 1.130 13.278 33.642 1.00 43.30 C -ATOM 2136 CD1 LEU A 265 -0.354 13.524 33.952 1.00 46.70 C -ATOM 2137 CD2 LEU A 265 1.429 13.583 32.162 1.00 41.82 C -ATOM 2138 N ARG A 266 3.435 12.807 37.290 1.00 42.15 N -ATOM 2139 CA ARG A 266 3.967 11.782 38.192 1.00 47.39 C -ATOM 2140 C ARG A 266 3.319 11.860 39.582 1.00 48.25 C -ATOM 2141 O ARG A 266 2.822 10.846 40.070 1.00 50.19 O -ATOM 2142 CB ARG A 266 5.504 11.938 38.315 1.00 46.69 C -ATOM 2143 CG ARG A 266 6.215 10.804 39.078 1.00 54.48 C -ATOM 2144 CD ARG A 266 7.564 11.206 39.688 1.00 57.58 C -ATOM 2145 NE ARG A 266 8.499 11.763 38.702 1.00 58.26 N -ATOM 2146 CZ ARG A 266 9.752 12.160 38.977 1.00 64.91 C -ATOM 2147 NH1 ARG A 266 10.256 12.077 40.217 1.00 65.16 N -ATOM 2148 NH2 ARG A 266 10.509 12.656 37.994 1.00 63.56 N -ATOM 2149 N ASN A 267 3.360 13.061 40.187 1.00 46.77 N -ATOM 2150 CA ASN A 267 2.840 13.339 41.527 1.00 51.69 C -ATOM 2151 C ASN A 267 1.327 13.108 41.611 1.00 51.78 C -ATOM 2152 O ASN A 267 0.891 12.491 42.579 1.00 56.54 O -ATOM 2153 CB ASN A 267 3.202 14.780 41.960 1.00 51.12 C -ATOM 2154 CG ASN A 267 4.694 15.020 42.233 1.00 53.43 C -ATOM 2155 OD1 ASN A 267 5.496 14.091 42.304 1.00 56.01 O -ATOM 2156 ND2 ASN A 267 5.071 16.290 42.399 1.00 55.01 N -ATOM 2157 N TYR A 268 0.571 13.543 40.584 1.00 48.53 N -ATOM 2158 CA TYR A 268 -0.871 13.311 40.513 1.00 47.30 C -ATOM 2159 C TYR A 268 -1.236 11.830 40.322 1.00 49.27 C -ATOM 2160 O TYR A 268 -2.199 11.379 40.938 1.00 49.10 O -ATOM 2161 CB TYR A 268 -1.535 14.190 39.437 1.00 49.13 C -ATOM 2162 CG TYR A 268 -3.052 14.121 39.507 1.00 50.77 C -ATOM 2163 CD1 TYR A 268 -3.711 14.695 40.614 1.00 51.60 C -ATOM 2164 CD2 TYR A 268 -3.798 13.420 38.536 1.00 41.80 C -ATOM 2165 CE1 TYR A 268 -5.102 14.555 40.761 1.00 49.56 C -ATOM 2166 CE2 TYR A 268 -5.196 13.306 38.670 1.00 48.50 C -ATOM 2167 CZ TYR A 268 -5.844 13.863 39.788 1.00 50.72 C -ATOM 2168 OH TYR A 268 -7.192 13.731 39.935 1.00 53.23 O -ATOM 2169 N TYR A 269 -0.448 11.093 39.518 1.00 40.94 N -ATOM 2170 CA TYR A 269 -0.605 9.648 39.346 1.00 46.01 C -ATOM 2171 C TYR A 269 -0.414 8.870 40.662 1.00 48.18 C -ATOM 2172 O TYR A 269 -1.164 7.929 40.904 1.00 49.18 O -ATOM 2173 CB TYR A 269 0.328 9.137 38.226 1.00 43.03 C -ATOM 2174 CG TYR A 269 0.260 7.638 37.974 1.00 47.44 C -ATOM 2175 CD1 TYR A 269 -0.979 7.017 37.697 1.00 45.11 C -ATOM 2176 CD2 TYR A 269 1.428 6.854 38.066 1.00 47.84 C -ATOM 2177 CE1 TYR A 269 -1.053 5.620 37.551 1.00 41.55 C -ATOM 2178 CE2 TYR A 269 1.355 5.458 37.903 1.00 45.95 C -ATOM 2179 CZ TYR A 269 0.115 4.840 37.656 1.00 45.30 C -ATOM 2180 OH TYR A 269 0.051 3.485 37.525 1.00 51.42 O -ATOM 2181 N TYR A 270 0.535 9.312 41.505 1.00 49.52 N -ATOM 2182 CA TYR A 270 0.783 8.745 42.831 1.00 53.84 C -ATOM 2183 C TYR A 270 -0.323 9.073 43.848 1.00 55.33 C -ATOM 2184 O TYR A 270 -0.595 8.222 44.691 1.00 58.37 O -ATOM 2185 CB TYR A 270 2.172 9.175 43.344 1.00 48.29 C -ATOM 2186 CG TYR A 270 3.390 8.731 42.538 1.00 49.11 C -ATOM 2187 CD1 TYR A 270 3.318 7.723 41.546 1.00 49.52 C -ATOM 2188 CD2 TYR A 270 4.634 9.338 42.810 1.00 54.53 C -ATOM 2189 CE1 TYR A 270 4.470 7.342 40.832 1.00 47.80 C -ATOM 2190 CE2 TYR A 270 5.789 8.946 42.107 1.00 53.75 C -ATOM 2191 CZ TYR A 270 5.707 7.953 41.113 1.00 52.27 C -ATOM 2192 OH TYR A 270 6.823 7.590 40.417 1.00 54.96 O -ATOM 2193 N ASP A 271 -0.976 10.246 43.730 1.00 53.78 N -ATOM 2194 CA ASP A 271 -2.188 10.601 44.487 1.00 57.47 C -ATOM 2195 C ASP A 271 -3.387 9.708 44.134 1.00 64.08 C -ATOM 2196 O ASP A 271 -4.067 9.238 45.044 1.00 68.44 O -ATOM 2197 CB ASP A 271 -2.593 12.089 44.360 1.00 59.54 C -ATOM 2198 CG ASP A 271 -1.512 13.081 44.794 1.00 66.16 C -ATOM 2199 OD1 ASP A 271 -1.348 14.097 44.083 1.00 66.45 O -ATOM 2200 OD2 ASP A 271 -0.934 12.858 45.880 1.00 73.42 O -ATOM 2201 N VAL A 272 -3.604 9.463 42.831 1.00 58.51 N -ATOM 2202 CA VAL A 272 -4.674 8.604 42.319 1.00 58.12 C -ATOM 2203 C VAL A 272 -4.443 7.106 42.634 1.00 56.33 C -ATOM 2204 O VAL A 272 -5.420 6.397 42.869 1.00 64.02 O -ATOM 2205 CB VAL A 272 -4.885 8.827 40.791 1.00 53.71 C -ATOM 2206 CG1 VAL A 272 -5.835 7.826 40.106 1.00 54.31 C -ATOM 2207 CG2 VAL A 272 -5.408 10.250 40.521 1.00 52.70 C -ATOM 2208 N VAL A 273 -3.172 6.669 42.697 1.00 55.40 N -ATOM 2209 CA VAL A 273 -2.766 5.341 43.169 1.00 62.00 C -ATOM 2210 C VAL A 273 -2.949 5.178 44.695 1.00 65.39 C -ATOM 2211 O VAL A 273 -3.396 4.114 45.124 1.00 67.99 O -ATOM 2212 CB VAL A 273 -1.296 5.021 42.752 1.00 60.18 C -ATOM 2213 CG1 VAL A 273 -0.570 3.925 43.563 1.00 60.06 C -ATOM 2214 CG2 VAL A 273 -1.225 4.667 41.254 1.00 52.94 C -ATOM 2215 N ASN A 274 -2.640 6.233 45.474 1.00 63.59 N -ATOM 2216 CA ASN A 274 -2.838 6.296 46.928 1.00 67.38 C -ATOM 2217 C ASN A 274 -4.331 6.272 47.321 1.00 74.80 C -ATOM 2218 O ASN A 274 -4.657 5.707 48.365 1.00 78.59 O -ATOM 2219 CB ASN A 274 -2.072 7.524 47.485 1.00 70.22 C -ATOM 2220 CG ASN A 274 -2.124 7.716 49.007 1.00 71.92 C -ATOM 2221 OD1 ASN A 274 -2.345 8.827 49.483 1.00 73.56 O -ATOM 2222 ND2 ASN A 274 -1.901 6.651 49.782 1.00 68.31 N -ATOM 2223 N GLU A 275 -5.206 6.815 46.455 1.00 73.68 N -ATOM 2224 CA GLU A 275 -6.656 6.641 46.520 1.00 74.38 C -ATOM 2225 C GLU A 275 -6.996 5.179 46.166 1.00 74.35 C -ATOM 2226 O GLU A 275 -6.735 4.750 45.041 1.00 75.17 O -ATOM 2227 CB GLU A 275 -7.344 7.644 45.554 1.00 76.33 C -ATOM 2228 CG GLU A 275 -8.419 8.527 46.218 1.00 84.05 C -ATOM 2229 CD GLU A 275 -7.826 9.584 47.153 1.00 91.11 C -ATOM 2230 OE1 GLU A 275 -7.973 9.412 48.383 1.00 90.14 O -ATOM 2231 OE2 GLU A 275 -7.243 10.550 46.616 1.00 92.85 O -ATOM 2232 N GLY A 276 -7.538 4.439 47.145 1.00 78.67 N -ATOM 2233 CA GLY A 276 -7.751 2.997 47.056 1.00 71.09 C -ATOM 2234 C GLY A 276 -6.924 2.332 48.161 1.00 79.46 C -ATOM 2235 O GLY A 276 -6.949 2.783 49.306 1.00 75.10 O -HETATM 2236 N NME A 277A -6.231 1.235 47.815 1.00 0.00 N -HETATM 2237 C NME A 277A -5.404 0.459 48.731 1.00 0.00 C -TER 2237 NME A 277 -HETATM 2238 O HOH A 278 3.771 22.280 18.266 1.00 26.26 O -HETATM 2239 O HOH A 279 -4.342 11.541 16.574 1.00 27.14 O -HETATM 2240 O HOH A 280 -14.241 15.886 24.711 1.00 36.27 O -HETATM 2241 O HOH A 281 -7.753 11.235 18.614 1.00 33.67 O -HETATM 2242 O HOH A 282 -13.224 18.358 19.370 1.00 33.74 O -HETATM 2243 O HOH A 283 -3.688 23.119 18.996 1.00 26.49 O -HETATM 2244 O HOH A 284 14.221 22.727 22.795 1.00 35.16 O -HETATM 2245 O HOH A 285 4.825 17.643 18.128 1.00 31.80 O -HETATM 2246 O HOH A 286 13.932 3.707 22.438 1.00 41.29 O -HETATM 2247 O HOH A 287 -11.641 16.739 39.655 1.00 50.13 O -HETATM 2248 O HOH A 288 11.054 17.340 22.503 1.00 29.64 O -HETATM 2249 O HOH A 289 7.677 12.968 13.669 1.00 30.61 O -HETATM 2250 O HOH A 290 -8.588 0.292 32.878 1.00 38.29 O -HETATM 2251 O HOH A 291 -14.440 11.641 27.830 1.00 37.67 O -HETATM 2252 O HOH A 292 -13.257 17.426 12.025 1.00 55.75 O -HETATM 2253 O HOH A 293 -3.173 -5.469 27.825 1.00 41.45 O -HETATM 2254 O HOH A 294 8.588 20.568 17.988 1.00 34.59 O -HETATM 2255 O HOH A 295 10.670 22.134 32.637 1.00 50.68 O -HETATM 2256 O HOH A 296 -5.289 0.407 18.180 1.00 33.74 O -HETATM 2257 O HOH A 297 -12.554 5.873 36.283 1.00 49.92 O -HETATM 2258 O HOH A 298 -7.650 25.355 34.006 1.00 53.81 O -HETATM 2259 O HOH A 299 9.466 26.978 19.223 1.00 42.17 O -HETATM 2260 O HOH A 300 -14.339 18.870 25.394 1.00 43.95 O -HETATM 2261 O HOH A 301 -4.368 27.730 28.067 1.00 40.17 O -HETATM 2262 O HOH A 302 2.402 -11.397 18.330 1.00 43.26 O -HETATM 2263 O HOH A 303 -7.009 24.012 23.200 1.00 30.34 O -HETATM 2264 O HOH A 304 3.553 5.166 13.908 1.00 38.69 O -HETATM 2265 O HOH A 305 5.735 20.471 17.251 1.00 33.77 O -HETATM 2266 O HOH A 306 16.419 6.607 28.853 1.00 50.30 O -HETATM 2267 O HOH A 307 4.046 3.284 34.734 1.00 46.15 O -HETATM 2268 O HOH A 308 -3.839 32.883 24.320 1.00 43.15 O -HETATM 2269 O HOH A 309 17.937 16.060 12.200 1.00 39.82 O -HETATM 2270 O HOH A 310 6.500 4.503 13.233 1.00 38.46 O -HETATM 2271 O HOH A 311 -9.890 5.555 37.766 1.00 48.33 O -HETATM 2272 O HOH A 312 0.644 4.963 14.194 1.00 34.79 O -HETATM 2273 O HOH A 313 20.063 5.412 27.266 1.00 56.67 O -HETATM 2274 O HOH A 314 5.533 25.709 1.745 1.00 71.53 O -HETATM 2275 O HOH A 315 -10.577 17.447 13.967 1.00 37.10 O -HETATM 2276 O HOH A 316 -3.226 24.710 16.588 1.00 33.18 O -HETATM 2277 O HOH A 317 -13.457 -1.043 27.530 1.00 50.68 O -HETATM 2278 O HOH A 318 -1.256 -9.443 17.704 1.00 47.59 O -HETATM 2279 O HOH A 319 21.440 19.179 14.269 1.00 43.63 O -HETATM 2280 O HOH A 320 5.491 6.228 10.894 1.00 50.94 O -HETATM 2281 O HOH A 321 19.720 -11.660 13.056 1.00 57.45 O -HETATM 2282 O HOH A 322 -15.692 6.858 27.265 1.00 45.85 O -HETATM 2283 O HOH A 323 -10.580 -1.587 30.467 1.00 49.38 O -HETATM 2284 O HOH A 324 -3.621 2.161 35.822 1.00 44.11 O -HETATM 2285 O HOH A 325 -15.604 13.843 26.319 1.00 44.09 O -HETATM 2286 O HOH A 326 12.319 24.305 24.363 1.00 38.61 O -HETATM 2287 O HOH A 327 18.186 23.363 14.990 1.00 34.90 O -HETATM 2288 O HOH A 328 21.546 13.546 21.792 1.00 48.24 O -HETATM 2289 O HOH A 329 2.625 -3.851 31.045 1.00 50.73 O -HETATM 2290 O HOH A 330 2.896 5.950 34.570 1.00 40.62 O -HETATM 2291 O HOH A 331 -16.031 0.433 24.137 1.00 48.65 O -HETATM 2292 O HOH A 332 -2.366 1.959 38.422 1.00 51.93 O -HETATM 2293 O HOH A 333 18.114 29.287 20.836 1.00 52.02 O -HETATM 2294 O HOH A 334 -5.865 9.443 12.794 1.00 43.95 O -HETATM 2295 O HOH A 335 -0.451 21.426 6.200 1.00 60.27 O -HETATM 2296 O HOH A 336 17.284 25.261 12.514 1.00 42.49 O -HETATM 2297 O HOH A 337 24.964 22.573 23.010 1.00 46.20 O -HETATM 2298 O HOH A 338 9.840 -0.896 21.194 1.00 43.67 O -HETATM 2299 O HOH A 339 -11.950 11.306 30.837 1.00 42.31 O -HETATM 2300 O HOH A 340 18.911 -4.903 2.495 1.00 65.51 O -HETATM 2301 O HOH A 341 22.435 -12.109 7.770 1.00 54.29 O -HETATM 2302 O HOH A 342 17.334 19.189 9.026 1.00 51.83 O -HETATM 2303 O HOH A 343 12.716 11.908 8.747 1.00 47.22 O -HETATM 2304 O HOH A 344 12.340 10.172 31.606 1.00 45.96 O -HETATM 2305 O HOH A 345 -1.933 33.037 16.425 1.00 45.59 O -HETATM 2306 O HOH A 346 -0.622 -0.788 35.921 1.00 51.00 O -HETATM 2307 O HOH A 347 3.832 32.776 18.637 1.00 39.55 O -HETATM 2308 O HOH Z 348 -4.681 25.016 22.558 22.25 22.25 O -TER 2308 HOH Z 348 -HETATM 2309 O HOH Z 349 14.319 6.016 23.058 20.97 20.97 O -TER 2309 HOH Z 349 -HETATM 2310 O HOH Z 350 7.819 26.016 22.058 18.40 18.40 O -TER 2310 HOH Z 350 -HETATM 2311 O HOH Z 351 8.319 25.516 7.058 16.21 16.21 O -TER 2311 HOH Z 351 -HETATM 2312 O HOH Z 352 8.819 6.016 14.058 16.04 16.04 O -TER 2312 HOH Z 352 -HETATM 2313 O HOH Z 353 -12.181 19.516 12.558 15.57 15.57 O -TER 2313 HOH Z 353 -HETATM 2314 O HOH Z 354 8.819 -11.484 4.058 14.60 14.60 O -TER 2314 HOH Z 354 -HETATM 2315 O HOH Z 355 -0.181 -6.984 9.558 14.48 14.48 O -TER 2315 HOH Z 355 -HETATM 2316 O HOH Z 356 14.819 19.016 21.558 14.24 14.24 O -TER 2316 HOH Z 356 -HETATM 2317 O HOH Z 357 0.819 -0.984 11.558 13.27 13.27 O -TER 2317 HOH Z 357 -HETATM 2318 O HOH Z 358 -0.181 22.016 35.058 13.27 13.27 O -TER 2318 HOH Z 358 -HETATM 2319 O HOH Z 359 1.819 22.016 31.058 13.22 13.22 O -TER 2319 HOH Z 359 -HETATM 2320 O HOH Z 360 1.319 -3.984 2.058 13.21 13.21 O -TER 2320 HOH Z 360 -HETATM 2321 O HOH Z 361 -15.681 7.516 24.558 13.20 13.20 O -TER 2321 HOH Z 361 -HETATM 2322 O HOH Z 362 -4.181 26.016 14.058 13.17 13.17 O -TER 2322 HOH Z 362 -HETATM 2323 O HOH Z 363 1.319 11.016 12.058 13.02 13.02 O -TER 2323 HOH Z 363 -HETATM 2324 O HOH Z 364 5.319 6.516 25.558 12.85 12.85 O -TER 2324 HOH Z 364 -HETATM 2325 O HOH Z 365 11.819 7.516 30.558 12.76 12.76 O -TER 2325 HOH Z 365 -HETATM 2326 O HOH Z 366 11.819 28.516 19.058 12.73 12.73 O -TER 2326 HOH Z 366 -HETATM 2327 O HOH Z 367 3.819 -4.984 22.058 12.67 12.67 O -TER 2327 HOH Z 367 -HETATM 2328 O HOH Z 368 -8.181 8.016 38.058 12.61 12.61 O -TER 2328 HOH Z 368 -HETATM 2329 O HOH Z 369 9.319 10.016 -2.942 12.58 12.58 O -TER 2329 HOH Z 369 -HETATM 2330 O HOH Z 370 18.319 1.016 10.558 12.51 12.51 O -TER 2330 HOH Z 370 -HETATM 2331 O HOH Z 371 11.319 -6.484 17.058 12.41 12.41 O -TER 2331 HOH Z 371 -HETATM 2332 O HOH Z 372 2.319 18.016 16.558 12.38 12.38 O -TER 2332 HOH Z 372 -HETATM 2333 O HOH Z 373 5.319 5.516 35.558 12.36 12.36 O -TER 2333 HOH Z 373 -HETATM 2334 O HOH Z 374 14.819 -7.984 6.058 12.21 12.21 O -TER 2334 HOH Z 374 -HETATM 2335 O HOH Z 375 7.319 -0.984 20.058 12.18 12.18 O -TER 2335 HOH Z 375 -HETATM 2336 O HOH Z 376 -2.181 -3.984 30.058 12.06 12.06 O -TER 2336 HOH Z 376 -HETATM 2337 O HOH Z 377 -3.681 8.516 38.058 12.02 12.02 O -TER 2337 HOH Z 377 -HETATM 2338 O HOH Z 378 6.319 19.016 10.058 12.00 12.00 O -TER 2338 HOH Z 378 -HETATM 2339 O HOH Z 379 6.319 12.016 11.058 11.83 11.83 O -TER 2339 HOH Z 379 -HETATM 2340 O HOH Z 380 -0.681 30.516 15.058 11.82 11.82 O -TER 2340 HOH Z 380 -HETATM 2341 O HOH Z 381 17.819 19.016 12.058 11.72 11.72 O -TER 2341 HOH Z 381 -HETATM 2342 O HOH Z 382 -0.681 7.516 13.058 11.67 11.67 O -TER 2342 HOH Z 382 -HETATM 2343 O HOH Z 383 -16.181 16.516 27.058 11.65 11.65 O -TER 2343 HOH Z 383 -HETATM 2344 O HOH Z 384 12.319 13.516 18.058 11.64 11.64 O -TER 2344 HOH Z 384 -HETATM 2345 O HOH Z 385 -4.181 19.016 12.058 11.63 11.63 O -TER 2345 HOH Z 385 -HETATM 2346 O HOH Z 386 19.319 -3.984 5.058 11.59 11.59 O -TER 2346 HOH Z 386 -HETATM 2347 O HOH Z 387 -7.181 13.016 16.058 11.50 11.50 O -TER 2347 HOH Z 387 -HETATM 2348 O HOH Z 388 14.319 4.016 2.558 11.40 11.40 O -TER 2348 HOH Z 388 -HETATM 2349 O HOH Z 389 -5.181 12.016 13.558 11.36 11.36 O -TER 2349 HOH Z 389 -HETATM 2350 O HOH Z 390 -2.181 31.016 26.558 11.35 11.35 O -TER 2350 HOH Z 390 -HETATM 2351 O HOH Z 391 4.819 14.016 26.558 11.31 11.31 O -TER 2351 HOH Z 391 -HETATM 2352 O HOH Z 392 -1.181 3.516 1.058 11.29 11.29 O -TER 2352 HOH Z 392 -HETATM 2353 O HOH Z 393 -6.681 9.016 22.558 11.25 11.25 O -TER 2353 HOH Z 393 -HETATM 2354 O HOH Z 394 15.819 2.516 27.558 11.12 11.12 O -TER 2354 HOH Z 394 -HETATM 2355 O HOH Z 395 -16.181 14.016 18.058 11.07 11.07 O -TER 2355 HOH Z 395 -HETATM 2356 O HOH Z 396 4.319 -10.984 13.058 11.04 11.04 O -TER 2356 HOH Z 396 -HETATM 2357 O HOH Z 397 -5.181 1.516 11.058 11.03 11.03 O -TER 2357 HOH Z 397 -HETATM 2358 O HOH Z 398 1.819 26.016 10.058 11.00 11.00 O -TER 2358 HOH Z 398 -HETATM 2359 O HOH Z 399 0.819 33.016 27.058 10.92 10.92 O -TER 2359 HOH Z 399 -HETATM 2360 O HOH Z 400 -3.181 31.016 18.058 10.81 10.81 O -TER 2360 HOH Z 400 -HETATM 2361 O HOH Z 401 8.319 -4.984 1.058 10.69 10.69 O -TER 2361 HOH Z 401 -HETATM 2362 O HOH Z 402 12.819 -15.484 8.058 10.69 10.69 O -TER 2362 HOH Z 402 -HETATM 2363 O HOH Z 403 4.819 -10.984 19.558 10.67 10.67 O -TER 2363 HOH Z 403 -HETATM 2364 O HOH Z 404 -13.181 20.516 23.558 10.63 10.63 O -TER 2364 HOH Z 404 -HETATM 2365 O HOH Z 405 -10.181 35.516 16.058 10.60 10.60 O -TER 2365 HOH Z 405 -HETATM 2366 O HOH Z 406 14.319 3.516 18.058 10.58 10.58 O -TER 2366 HOH Z 406 -HETATM 2367 O HOH Z 407 -6.681 2.516 36.058 10.54 10.54 O -TER 2367 HOH Z 407 -HETATM 2368 O HOH Z 408 5.819 2.516 33.058 10.51 10.51 O -TER 2368 HOH Z 408 -HETATM 2369 O HOH Z 409 -8.681 6.016 15.558 10.50 10.50 O -TER 2369 HOH Z 409 -HETATM 2370 O HOH Z 410 -5.681 3.516 42.558 10.47 10.47 O -TER 2370 HOH Z 410 -HETATM 2371 O HOH Z 411 2.819 7.016 12.058 10.47 10.47 O -TER 2371 HOH Z 411 -HETATM 2372 O HOH Z 412 10.819 29.016 26.558 10.44 10.44 O -TER 2372 HOH Z 412 -HETATM 2373 O HOH Z 413 9.819 9.516 7.558 10.44 10.44 O -TER 2373 HOH Z 413 -HETATM 2374 O HOH Z 414 11.319 -14.484 12.058 10.37 10.37 O -TER 2374 HOH Z 414 -HETATM 2375 O HOH Z 415 -12.181 31.016 16.058 10.36 10.36 O -TER 2375 HOH Z 415 -HETATM 2376 O HOH Z 416 18.319 -15.484 20.058 10.35 10.35 O -TER 2376 HOH Z 416 -HETATM 2377 O HOH Z 417 -7.681 17.016 14.558 10.25 10.25 O -TER 2377 HOH Z 417 -HETATM 2378 O HOH Z 418 6.319 33.016 22.558 10.22 10.22 O -TER 2378 HOH Z 418 -HETATM 2379 O HOH Z 419 17.319 28.016 12.058 10.21 10.21 O -TER 2379 HOH Z 419 -HETATM 2380 O HOH Z 420 12.319 0.516 24.558 10.16 10.16 O -TER 2380 HOH Z 420 -HETATM 2381 O HOH Z 421 -4.681 -4.484 11.058 10.12 10.12 O -TER 2381 HOH Z 421 -HETATM 2382 O HOH Z 422 -11.181 2.516 16.558 10.08 10.08 O -TER 2382 HOH Z 422 -HETATM 2383 O HOH Z 423 -14.181 8.016 20.058 10.06 10.06 O -TER 2383 HOH Z 423 -HETATM 2384 O HOH Z 424 16.319 21.516 7.558 9.99 9.99 O -TER 2384 HOH Z 424 -HETATM 2385 O HOH Z 425 -12.181 20.516 20.558 9.95 9.95 O -TER 2385 HOH Z 425 -HETATM 2386 O HOH Z 426 8.319 12.016 0.058 9.89 9.89 O -TER 2386 HOH Z 426 -HETATM 2387 O HOH Z 427 16.819 20.516 14.058 9.87 9.87 O -TER 2387 HOH Z 427 -HETATM 2388 O HOH Z 428 -13.181 15.516 14.058 9.84 9.84 O -TER 2388 HOH Z 428 -HETATM 2389 O HOH Z 429 14.319 -1.484 -1.942 9.75 9.75 O -TER 2389 HOH Z 429 -HETATM 2390 O HOH Z 430 9.319 24.516 32.558 9.69 9.69 O -TER 2390 HOH Z 430 -HETATM 2391 O HOH Z 431 -4.681 1.016 27.058 9.62 9.62 O -TER 2391 HOH Z 431 -HETATM 2392 O HOH Z 432 -7.181 -0.984 16.558 9.57 9.57 O -TER 2392 HOH Z 432 -HETATM 2393 O HOH Z 433 -6.681 21.016 40.058 9.56 9.56 O -TER 2393 HOH Z 433 -HETATM 2394 O HOH Z 434 14.319 12.016 32.058 9.55 9.55 O -TER 2394 HOH Z 434 -HETATM 2395 O HOH Z 435 17.819 12.016 27.558 9.51 9.51 O -TER 2395 HOH Z 435 -HETATM 2396 O HOH Z 436 2.819 35.016 17.058 9.48 9.48 O -TER 2396 HOH Z 436 -HETATM 2397 O HOH Z 437 4.819 -8.484 2.558 9.43 9.43 O -TER 2397 HOH Z 437 -HETATM 2398 O HOH Z 438 0.819 6.516 -4.442 9.36 9.36 O -TER 2398 HOH Z 438 -HETATM 2399 O HOH Z 439 2.319 29.016 32.058 9.36 9.36 O -TER 2399 HOH Z 439 -HETATM 2400 O HOH Z 440 6.819 4.016 -5.942 9.31 9.31 O -TER 2400 HOH Z 440 -HETATM 2401 O HOH Z 441 13.819 17.016 31.058 9.28 9.28 O -TER 2401 HOH Z 441 -HETATM 2402 O HOH Z 442 -0.681 35.516 16.058 10.66 9.20 O -TER 2402 HOH Z 442 -HETATM 2403 O HOH Z 443 -7.681 22.016 9.058 9.19 9.19 O -TER 2403 HOH Z 443 -HETATM 2404 O HOH Z 444 -1.181 -6.484 26.058 9.16 9.16 O -TER 2404 HOH Z 444 -HETATM 2405 O HOH Z 445 -10.681 18.016 42.058 9.15 9.15 O -TER 2405 HOH Z 445 -HETATM 2406 O HOH Z 446 14.819 25.016 24.558 9.12 9.12 O -TER 2406 HOH Z 446 -HETATM 2407 O HOH Z 447 16.819 9.016 -2.942 9.12 9.12 O -TER 2407 HOH Z 447 -HETATM 2408 O HOH Z 448 -3.681 3.016 8.058 9.11 9.11 O -TER 2408 HOH Z 448 -HETATM 2409 O HOH Z 449 -3.181 2.016 41.558 9.10 9.10 O -TER 2409 HOH Z 449 -HETATM 2410 O HOH Z 450 -9.681 22.016 35.558 9.09 9.09 O -TER 2410 HOH Z 450 -HETATM 2411 O HOH Z 451 14.319 -12.484 16.558 9.09 9.09 O -TER 2411 HOH Z 451 -HETATM 2412 O HOH Z 452 20.319 7.516 25.558 9.06 9.06 O -TER 2412 HOH Z 452 -HETATM 2413 O HOH Z 453 10.819 5.516 -8.942 9.04 9.04 O -TER 2413 HOH Z 453 -HETATM 2414 O HOH Z 454 -1.681 -11.984 6.558 9.01 9.01 O -TER 2414 HOH Z 454 -HETATM 2415 O HOH Z 455 11.819 32.016 12.558 8.97 8.97 O -TER 2415 HOH Z 455 -HETATM 2416 O HOH Z 456 -12.681 6.516 33.558 8.94 8.94 O -TER 2416 HOH Z 456 -HETATM 2417 O HOH Z 457 21.319 1.016 1.058 8.94 8.94 O -TER 2417 HOH Z 457 -HETATM 2418 O HOH Z 458 12.319 14.516 9.558 8.88 8.88 O -TER 2418 HOH Z 458 -HETATM 2419 O HOH Z 459 -11.181 9.016 32.058 8.86 8.86 O -TER 2419 HOH Z 459 -HETATM 2420 O HOH Z 460 20.319 -3.984 13.558 8.85 8.85 O -TER 2420 HOH Z 460 -HETATM 2421 O HOH Z 461 -11.181 -2.484 27.558 8.83 8.83 O -TER 2421 HOH Z 461 -HETATM 2422 O HOH Z 462 -9.181 10.016 16.058 8.78 8.78 O -TER 2422 HOH Z 462 -HETATM 2423 O HOH Z 463 19.319 9.016 1.058 8.73 8.73 O -TER 2423 HOH Z 463 -HETATM 2424 O HOH Z 464 -1.681 17.516 37.558 8.70 8.70 O -TER 2424 HOH Z 464 -HETATM 2425 O HOH Z 465 8.319 9.016 37.058 8.68 8.68 O -TER 2425 HOH Z 465 -HETATM 2426 O HOH Z 466 22.319 7.516 14.058 8.67 8.67 O -TER 2426 HOH Z 466 -HETATM 2427 O HOH Z 467 -6.181 -1.484 11.558 8.66 8.66 O -TER 2427 HOH Z 467 -HETATM 2428 O HOH Z 468 7.819 27.016 1.058 8.65 8.65 O -TER 2428 HOH Z 468 -HETATM 2429 O HOH Z 469 13.819 2.516 -4.442 8.60 8.60 O -TER 2429 HOH Z 469 -HETATM 2430 O HOH Z 470 -4.681 25.516 34.058 8.58 8.58 O -TER 2430 HOH Z 470 -HETATM 2431 O HOH Z 471 18.819 10.516 22.058 8.55 8.55 O -TER 2431 HOH Z 471 -HETATM 2432 O HOH Z 472 14.819 -17.484 14.058 8.55 8.55 O -TER 2432 HOH Z 472 -HETATM 2433 O HOH Z 473 -3.681 8.516 11.558 8.54 8.54 O -TER 2433 HOH Z 473 -HETATM 2434 O HOH Z 474 6.819 33.016 19.058 8.53 8.53 O -TER 2434 HOH Z 474 -HETATM 2435 O HOH Z 475 10.819 15.516 37.558 8.52 8.52 O -TER 2435 HOH Z 475 -HETATM 2436 O HOH Z 476 -14.681 -1.984 25.058 8.51 8.51 O -TER 2436 HOH Z 476 -HETATM 2437 O HOH Z 477 -11.681 24.016 39.058 8.51 8.51 O -TER 2437 HOH Z 477 -HETATM 2438 O HOH Z 478 -6.181 25.516 8.058 8.48 8.48 O -TER 2438 HOH Z 478 -HETATM 2439 O HOH Z 479 -4.681 9.516 48.058 8.48 8.48 O -TER 2439 HOH Z 479 -HETATM 2440 O HOH Z 480 3.819 6.016 8.558 8.47 8.47 O -TER 2440 HOH Z 480 -HETATM 2441 O HOH Z 481 0.319 -8.984 1.058 8.45 8.45 O -TER 2441 HOH Z 481 -HETATM 2442 O HOH Z 482 4.319 8.516 38.558 8.38 8.38 O -TER 2442 HOH Z 482 -HETATM 2443 O HOH Z 483 4.319 0.516 0.058 8.31 8.31 O -TER 2443 HOH Z 483 -HETATM 2444 O HOH Z 484 19.819 25.516 11.058 8.29 8.29 O -TER 2444 HOH Z 484 -HETATM 2445 O HOH Z 485 10.819 17.016 9.058 8.61 8.29 O -TER 2445 HOH Z 485 -HETATM 2446 O HOH Z 486 11.819 22.516 26.558 8.12 8.12 O -TER 2446 HOH Z 486 -HETATM 2447 O HOH Z 487 2.319 33.516 29.058 8.09 8.09 O -TER 2447 HOH Z 487 -HETATM 2448 O HOH Z 488 -1.681 24.016 7.058 8.09 8.09 O -TER 2448 HOH Z 488 -HETATM 2449 O HOH Z 489 11.819 12.016 35.558 8.04 8.04 O -TER 2449 HOH Z 489 -HETATM 2450 O HOH Z 490 -6.181 -4.984 27.558 8.14 8.04 O -TER 2450 HOH Z 490 -HETATM 2451 O HOH Z 491 -3.681 3.016 48.058 8.03 8.03 O -TER 2451 HOH Z 491 -HETATM 2452 O HOH Z 492 8.319 8.516 3.558 7.96 7.96 O -TER 2452 HOH Z 492 -HETATM 2453 O HOH Z 493 7.819 -2.984 25.058 7.95 7.95 O -TER 2453 HOH Z 493 -HETATM 2454 O HOH Z 494 -14.681 16.016 33.558 7.95 7.95 O -TER 2454 HOH Z 494 -HETATM 2455 O HOH Z 495 3.319 -10.484 2.558 7.93 7.93 O -TER 2455 HOH Z 495 -HETATM 2456 O HOH Z 496 6.819 31.516 9.558 7.91 7.91 O -TER 2456 HOH Z 496 -HETATM 2457 O HOH Z 497 -7.181 -1.484 19.558 7.90 7.90 O -TER 2457 HOH Z 497 -HETATM 2458 O HOH Z 498 -13.181 31.016 18.558 7.87 7.87 O -TER 2458 HOH Z 498 -HETATM 2459 O HOH Z 499 4.319 31.516 21.058 7.84 7.84 O -TER 2459 HOH Z 499 -HETATM 2460 O HOH Z 500 17.819 1.516 22.058 7.82 7.82 O -TER 2460 HOH Z 500 -HETATM 2461 O HOH Z 501 -9.181 18.016 30.558 7.82 7.82 O -TER 2461 HOH Z 501 -HETATM 2462 O HOH Z 502 18.819 11.516 12.558 7.82 7.82 O -TER 2462 HOH Z 502 -HETATM 2463 O HOH Z 503 18.819 22.016 21.558 7.79 7.79 O -TER 2463 HOH Z 503 -HETATM 2464 O HOH Z 504 6.819 9.516 8.558 7.77 7.77 O -TER 2464 HOH Z 504 -HETATM 2465 O HOH Z 505 20.319 17.016 19.058 7.76 7.76 O -TER 2465 HOH Z 505 -HETATM 2466 O HOH Z 506 -12.181 28.516 25.558 7.74 7.74 O -TER 2466 HOH Z 506 -HETATM 2467 O HOH Z 507 0.319 -6.484 16.058 7.73 7.73 O -TER 2467 HOH Z 507 -HETATM 2468 O HOH Z 508 -5.181 2.016 45.058 7.73 7.73 O -TER 2468 HOH Z 508 -HETATM 2469 O HOH Z 509 -1.681 18.516 6.558 7.72 7.72 O -TER 2469 HOH Z 509 -HETATM 2470 O HOH Z 510 5.819 -7.484 20.058 7.70 7.70 O -TER 2470 HOH Z 510 -HETATM 2471 O HOH Z 511 20.819 -9.984 9.058 7.69 7.69 O -TER 2471 HOH Z 511 -HETATM 2472 O HOH Z 512 -13.681 12.016 17.058 7.67 7.67 O -TER 2472 HOH Z 512 -HETATM 2473 O HOH Z 513 -0.181 2.016 40.058 7.65 7.65 O -TER 2473 HOH Z 513 -HETATM 2474 O HOH Z 514 14.819 -5.484 19.558 7.60 7.60 O -TER 2474 HOH Z 514 -HETATM 2475 O HOH Z 515 11.819 14.016 1.058 7.57 7.57 O -TER 2475 HOH Z 515 -HETATM 2476 O HOH Z 516 3.319 0.516 34.058 7.57 7.57 O -TER 2476 HOH Z 516 -HETATM 2477 O HOH Z 517 -13.681 23.516 30.058 7.54 7.54 O -TER 2477 HOH Z 517 -HETATM 2478 O HOH Z 518 13.319 23.516 6.558 7.54 7.54 O -TER 2478 HOH Z 518 -HETATM 2479 O HOH Z 519 -11.681 8.016 38.058 7.53 7.53 O -TER 2479 HOH Z 519 -HETATM 2480 O HOH Z 520 -2.181 29.016 29.558 7.52 7.52 O -TER 2480 HOH Z 520 -HETATM 2481 O HOH Z 521 -14.181 22.016 17.558 7.52 7.52 O -TER 2481 HOH Z 521 -HETATM 2482 O HOH Z 522 -14.181 24.016 9.058 7.47 7.47 O -TER 2482 HOH Z 522 -HETATM 2483 O HOH Z 523 9.319 30.516 18.558 7.47 7.47 O -TER 2483 HOH Z 523 -HETATM 2484 O HOH Z 524 20.819 -13.984 14.558 7.47 7.47 O -TER 2484 HOH Z 524 -HETATM 2485 O HOH Z 525 7.819 17.016 43.058 7.46 7.46 O -TER 2485 HOH Z 525 -HETATM 2486 O HOH Z 526 4.819 27.016 33.058 7.46 7.46 O -TER 2486 HOH Z 526 -HETATM 2487 O HOH Z 527 16.819 16.516 9.558 7.44 7.44 O -TER 2487 HOH Z 527 -HETATM 2488 O HOH Z 528 -14.681 27.016 13.558 7.44 7.44 O -TER 2488 HOH Z 528 -HETATM 2489 O HOH Z 529 8.819 7.016 6.058 7.44 7.44 O -TER 2489 HOH Z 529 -HETATM 2490 O HOH Z 530 8.819 11.016 42.558 7.43 7.43 O -TER 2490 HOH Z 530 -HETATM 2491 O HOH Z 531 -3.181 -6.484 13.558 7.38 7.38 O -TER 2491 HOH Z 531 -HETATM 2492 O HOH Z 532 -2.181 4.516 -1.442 7.38 7.38 O -TER 2492 HOH Z 532 -HETATM 2493 O HOH Z 533 0.319 16.016 42.558 7.37 7.37 O -TER 2493 HOH Z 533 -HETATM 2494 O HOH Z 534 -6.181 11.016 44.058 7.37 7.37 O -TER 2494 HOH Z 534 -HETATM 2495 O HOH Z 535 14.819 5.516 -3.942 9.32 7.37 O -TER 2495 HOH Z 535 -HETATM 2496 O HOH Z 536 4.819 -13.484 8.558 9.27 7.35 O -TER 2496 HOH Z 536 -HETATM 2497 O HOH Z 537 16.319 -2.484 22.058 7.34 7.34 O -TER 2497 HOH Z 537 -HETATM 2498 O HOH Z 538 25.319 24.016 16.058 7.34 7.34 O -TER 2498 HOH Z 538 -HETATM 2499 O HOH Z 539 14.319 13.516 -2.442 7.33 7.33 O -TER 2499 HOH Z 539 -HETATM 2500 O HOH Z 540 20.319 27.516 21.558 7.29 7.29 O -TER 2500 HOH Z 540 -HETATM 2501 O HOH Z 541 18.819 8.016 29.058 7.28 7.28 O -TER 2501 HOH Z 541 -HETATM 2502 O HOH Z 542 6.319 27.516 3.558 9.29 7.27 O -TER 2502 HOH Z 542 -HETATM 2503 O HOH Z 543 20.319 4.516 21.058 7.25 7.25 O -TER 2503 HOH Z 543 -HETATM 2504 O HOH Z 544 -4.181 -0.984 5.558 7.23 7.23 O -TER 2504 HOH Z 544 -HETATM 2505 O HOH Z 545 -17.181 15.016 23.558 7.21 7.21 O -TER 2505 HOH Z 545 -HETATM 2506 O HOH Z 546 10.319 -2.484 24.058 7.21 7.21 O -TER 2506 HOH Z 546 -HETATM 2507 O HOH Z 547 10.819 -16.484 19.558 7.20 7.20 O -TER 2507 HOH Z 547 -HETATM 2508 O HOH Z 548 -1.681 -10.484 15.058 7.17 7.17 O -TER 2508 HOH Z 548 -HETATM 2509 O HOH Z 549 -17.681 4.016 28.058 7.16 7.16 O -TER 2509 HOH Z 549 -HETATM 2510 O HOH Z 550 5.819 19.516 38.558 7.15 7.15 O -TER 2510 HOH Z 550 -HETATM 2511 O HOH Z 551 -6.181 22.016 11.058 7.14 7.14 O -TER 2511 HOH Z 551 -HETATM 2512 O HOH Z 552 15.319 9.016 30.058 7.12 7.12 O -TER 2512 HOH Z 552 -HETATM 2513 O HOH Z 553 -11.681 11.016 37.058 7.11 7.11 O -TER 2513 HOH Z 553 -HETATM 2514 O HOH Z 554 -5.681 -3.484 20.558 7.10 7.10 O -TER 2514 HOH Z 554 -HETATM 2515 O HOH Z 555 19.819 30.016 18.558 7.09 7.09 O -TER 2515 HOH Z 555 -HETATM 2516 O HOH Z 556 -8.181 36.016 17.558 7.07 7.07 O -TER 2516 HOH Z 556 -HETATM 2517 O HOH Z 557 20.319 -8.984 12.558 7.07 7.07 O -TER 2517 HOH Z 557 -HETATM 2518 O HOH Z 558 1.319 14.516 45.058 7.05 7.05 O -TER 2518 HOH Z 558 -HETATM 2519 O HOH Z 559 0.819 14.516 11.058 7.05 7.05 O -TER 2519 HOH Z 559 -HETATM 2520 O HOH Z 560 20.819 16.516 12.558 7.04 7.04 O -TER 2520 HOH Z 560 -HETATM 2521 O HOH Z 561 -0.681 6.016 7.558 7.04 7.04 O -TER 2521 HOH Z 561 -HETATM 2522 O HOH Z 562 -13.681 18.516 38.558 7.03 7.03 O -TER 2522 HOH Z 562 -HETATM 2523 O HOH Z 563 2.819 15.016 2.558 6.98 6.98 O -TER 2523 HOH Z 563 -HETATM 2524 O HOH Z 564 -3.181 29.516 10.558 6.98 6.98 O -TER 2524 HOH Z 564 -HETATM 2525 O HOH Z 565 21.819 -14.984 7.558 6.97 6.97 O -TER 2525 HOH Z 565 -HETATM 2526 O HOH Z 566 -6.181 -4.984 25.058 6.96 6.96 O -TER 2526 HOH Z 566 -HETATM 2527 O HOH Z 567 23.819 20.516 14.058 6.95 6.95 O -TER 2527 HOH Z 567 -HETATM 2528 O HOH Z 568 21.819 29.016 14.558 6.95 6.95 O -TER 2528 HOH Z 568 -HETATM 2529 O HOH Z 569 6.819 35.516 27.058 6.95 6.95 O -TER 2529 HOH Z 569 -HETATM 2530 O HOH Z 570 7.819 28.516 31.558 6.89 6.89 O -TER 2530 HOH Z 570 -HETATM 2531 O HOH Z 571 7.819 -1.484 -4.942 6.88 6.88 O -TER 2531 HOH Z 571 -HETATM 2532 O HOH Z 572 -15.181 18.016 22.058 6.86 6.86 O -TER 2532 HOH Z 572 -HETATM 2533 O HOH Z 573 21.319 16.516 24.058 6.86 6.86 O -TER 2533 HOH Z 573 -HETATM 2534 O HOH Z 574 5.819 -1.984 -1.442 6.86 6.86 O -TER 2534 HOH Z 574 -HETATM 2535 O HOH Z 575 15.819 -12.484 1.058 6.83 6.83 O -TER 2535 HOH Z 575 -HETATM 2536 O HOH Z 576 8.819 1.016 30.558 6.82 6.82 O -TER 2536 HOH Z 576 -HETATM 2537 O HOH Z 577 20.819 -1.984 1.558 6.81 6.81 O -TER 2537 HOH Z 577 -HETATM 2538 O HOH Z 578 13.819 33.016 16.058 6.80 6.80 O -TER 2538 HOH Z 578 -HETATM 2539 O HOH Z 579 16.819 24.016 10.058 6.80 6.80 O -TER 2539 HOH Z 579 -HETATM 2540 O HOH Z 580 7.819 20.516 6.558 6.78 6.78 O -TER 2540 HOH Z 580 -HETATM 2541 O HOH Z 581 -15.681 20.516 27.558 6.78 6.78 O -TER 2541 HOH Z 581 -HETATM 2542 O HOH Z 582 11.319 -0.984 -9.442 6.75 6.75 O -TER 2542 HOH Z 582 -HETATM 2543 O HOH Z 583 2.819 2.016 37.058 6.74 6.74 O -TER 2543 HOH Z 583 -HETATM 2544 O HOH Z 584 -5.681 34.016 14.058 7.79 6.73 O -TER 2544 HOH Z 584 -HETATM 2545 O HOH Z 585 -14.681 6.016 17.558 6.73 6.73 O -TER 2545 HOH Z 585 -HETATM 2546 O HOH Z 586 8.319 -11.984 19.058 6.72 6.72 O -TER 2546 HOH Z 586 -HETATM 2547 O HOH Z 587 -11.181 -0.984 33.058 6.71 6.71 O -TER 2547 HOH Z 587 -HETATM 2548 O HOH Z 588 -0.681 10.516 47.558 6.70 6.70 O -TER 2548 HOH Z 588 -HETATM 2549 O HOH Z 589 -8.681 3.016 38.058 9.83 6.70 O -TER 2549 HOH Z 589 -HETATM 2550 O HOH Z 590 19.319 -14.984 12.558 6.69 6.69 O -TER 2550 HOH Z 590 -HETATM 2551 O HOH Z 591 -9.681 15.016 41.058 6.68 6.68 O -TER 2551 HOH Z 591 -HETATM 2552 O HOH Z 592 -4.681 -5.984 4.558 6.68 6.68 O -TER 2552 HOH Z 592 -HETATM 2553 O HOH Z 593 19.319 5.016 7.558 6.68 6.68 O -TER 2553 HOH Z 593 -HETATM 2554 O HOH Z 594 2.319 -1.984 33.058 6.68 6.68 O -TER 2554 HOH Z 594 -HETATM 2555 O HOH Z 595 -5.181 35.016 23.058 6.68 6.68 O -TER 2555 HOH Z 595 -HETATM 2556 O HOH Z 596 -14.181 4.516 31.558 6.64 6.64 O -TER 2556 HOH Z 596 -HETATM 2557 O HOH Z 597 4.319 6.516 -2.442 6.63 6.63 O -TER 2557 HOH Z 597 -HETATM 2558 O HOH Z 598 21.319 24.516 21.558 6.63 6.63 O -TER 2558 HOH Z 598 -HETATM 2559 O HOH Z 599 0.319 15.516 7.058 6.61 6.61 O -TER 2559 HOH Z 599 -HETATM 2560 O HOH Z 600 13.319 29.516 7.058 6.60 6.60 O -TER 2560 HOH Z 600 -HETATM 2561 O HOH Z 601 21.319 4.016 1.558 6.59 6.59 O -TER 2561 HOH Z 601 -HETATM 2562 O HOH Z 602 22.319 17.516 16.558 6.56 6.56 O -TER 2562 HOH Z 602 -HETATM 2563 O HOH Z 603 6.819 -13.984 4.558 6.54 6.54 O -TER 2563 HOH Z 603 -HETATM 2564 O HOH Z 604 -0.181 -12.484 17.058 6.54 6.54 O -TER 2564 HOH Z 604 -HETATM 2565 O HOH Z 605 18.819 19.016 27.058 6.53 6.53 O -TER 2565 HOH Z 605 -HETATM 2566 O HOH Z 606 19.819 -15.984 5.558 6.53 6.53 O -TER 2566 HOH Z 606 -HETATM 2567 O HOH Z 607 15.819 24.516 7.558 6.70 6.52 O -TER 2567 HOH Z 607 -HETATM 2568 O HOH Z 608 -3.181 -0.484 37.058 6.52 6.52 O -TER 2568 HOH Z 608 -HETATM 2569 O HOH Z 609 9.819 19.516 37.558 6.51 6.51 O -TER 2569 HOH Z 609 -HETATM 2570 O HOH Z 610 14.819 13.016 10.558 8.84 6.51 O -TER 2570 HOH Z 610 -HETATM 2571 O HOH Z 611 1.819 6.016 44.058 6.48 6.48 O -TER 2571 HOH Z 611 -HETATM 2572 O HOH Z 612 11.819 -15.484 5.558 7.16 6.48 O -TER 2572 HOH Z 612 -HETATM 2573 O HOH Z 613 10.819 -17.484 11.558 6.48 6.48 O -TER 2573 HOH Z 613 -HETATM 2574 O HOH Z 614 18.319 -10.484 15.058 6.47 6.47 O -TER 2574 HOH Z 614 -HETATM 2575 O HOH Z 615 18.319 3.016 19.058 6.46 6.46 O -TER 2575 HOH Z 615 -HETATM 2576 O HOH Z 616 20.819 20.516 20.558 6.46 6.46 O -TER 2576 HOH Z 616 -HETATM 2577 O HOH Z 617 -12.681 23.516 19.558 7.28 6.46 O -TER 2577 HOH Z 617 -HETATM 2578 O HOH Z 618 -2.681 -7.484 19.058 6.45 6.45 O -TER 2578 HOH Z 618 -HETATM 2579 O HOH Z 619 -15.181 6.516 30.058 6.44 6.44 O -TER 2579 HOH Z 619 -HETATM 2580 O HOH Z 620 12.319 6.016 -12.442 6.42 6.42 O -TER 2580 HOH Z 620 -HETATM 2581 O HOH Z 621 15.319 31.516 9.058 6.41 6.41 O -TER 2581 HOH Z 621 -HETATM 2582 O HOH Z 622 -12.681 25.516 27.558 6.40 6.40 O -TER 2582 HOH Z 622 -HETATM 2583 O HOH Z 623 -9.681 29.016 27.058 6.40 6.40 O -TER 2583 HOH Z 623 -HETATM 2584 O HOH Z 624 16.819 2.016 -3.942 6.40 6.40 O -TER 2584 HOH Z 624 -HETATM 2585 O HOH Z 625 23.319 4.016 10.558 6.40 6.40 O -TER 2585 HOH Z 625 -HETATM 2586 O HOH Z 626 4.319 -13.484 18.058 6.40 6.40 O -TER 2586 HOH Z 626 -HETATM 2587 O HOH Z 627 0.319 -10.484 20.058 6.39 6.39 O -TER 2587 HOH Z 627 -HETATM 2588 O HOH Z 628 22.819 6.016 17.558 6.38 6.38 O -TER 2588 HOH Z 628 -HETATM 2589 O HOH Z 629 -16.681 1.516 21.558 6.37 6.37 O -TER 2589 HOH Z 629 -HETATM 2590 O HOH Z 630 0.819 1.516 -0.442 6.35 6.35 O -TER 2590 HOH Z 630 -HETATM 2591 O HOH Z 631 -6.681 -1.984 33.058 6.34 6.34 O -TER 2591 HOH Z 631 -HETATM 2592 O HOH Z 632 -9.181 24.016 38.558 6.34 6.34 O -TER 2592 HOH Z 632 -HETATM 2593 O HOH Z 633 -19.681 19.516 18.558 6.33 6.33 O -TER 2593 HOH Z 633 -HETATM 2594 O HOH Z 634 -7.681 6.016 49.558 6.33 6.33 O -TER 2594 HOH Z 634 -HETATM 2595 O HOH Z 635 -14.181 2.016 18.058 6.33 6.33 O -TER 2595 HOH Z 635 -HETATM 2596 O HOH Z 636 -4.681 -0.484 16.058 6.33 6.33 O -TER 2596 HOH Z 636 -HETATM 2597 O HOH Z 637 -10.681 31.516 11.058 6.33 6.33 O -TER 2597 HOH Z 637 -HETATM 2598 O HOH Z 638 18.319 -0.484 15.058 6.33 6.33 O -TER 2598 HOH Z 638 -HETATM 2599 O HOH Z 639 6.819 -13.984 17.058 6.33 6.33 O -TER 2599 HOH Z 639 -HETATM 2600 O HOH Z 640 1.819 28.516 6.558 6.30 6.30 O -TER 2600 HOH Z 640 -HETATM 2601 O HOH Z 641 4.319 31.516 9.058 6.29 6.29 O -TER 2601 HOH Z 641 -HETATM 2602 O HOH Z 642 24.319 28.516 10.558 6.29 6.29 O -TER 2602 HOH Z 642 -HETATM 2603 O HOH Z 643 10.819 31.016 24.558 6.28 6.28 O -TER 2603 HOH Z 643 -HETATM 2604 O HOH Z 644 -9.681 1.516 14.558 6.27 6.27 O -TER 2604 HOH Z 644 -HETATM 2605 O HOH Z 645 1.319 11.016 45.558 6.27 6.27 O -TER 2605 HOH Z 645 -HETATM 2606 O HOH Z 646 11.819 2.516 -12.442 6.27 6.27 O -TER 2606 HOH Z 646 -HETATM 2607 O HOH Z 647 2.319 -13.484 3.558 6.26 6.26 O -TER 2607 HOH Z 647 -HETATM 2608 O HOH Z 648 16.319 -18.984 16.058 6.25 6.25 O -TER 2608 HOH Z 648 -HETATM 2609 O HOH Z 649 -3.181 15.516 12.058 6.24 6.24 O -TER 2609 HOH Z 649 -HETATM 2610 O HOH Z 650 13.819 27.516 21.058 6.22 6.22 O -TER 2610 HOH Z 650 -HETATM 2611 O HOH Z 651 2.319 19.516 40.558 6.20 6.20 O -TER 2611 HOH Z 651 -HETATM 2612 O HOH Z 652 17.819 4.016 28.558 6.19 6.19 O -TER 2612 HOH Z 652 -HETATM 2613 O HOH Z 653 12.819 13.016 39.558 6.19 6.19 O -TER 2613 HOH Z 653 -HETATM 2614 O HOH Z 654 15.819 -18.484 23.058 6.17 6.17 O -TER 2614 HOH Z 654 -HETATM 2615 O HOH Z 655 21.319 13.516 15.058 6.15 6.15 O -TER 2615 HOH Z 655 -HETATM 2616 O HOH Z 656 18.819 -10.984 1.558 6.13 6.13 O -TER 2616 HOH Z 656 -HETATM 2617 O HOH Z 657 -6.681 32.516 12.058 6.12 6.12 O -TER 2617 HOH Z 657 -HETATM 2618 O HOH Z 658 18.319 10.516 5.058 6.10 6.10 O -TER 2618 HOH Z 658 -HETATM 2619 O HOH Z 659 7.819 -15.984 10.558 6.10 6.10 O -TER 2619 HOH Z 659 -HETATM 2620 O HOH Z 660 1.319 26.016 37.058 6.09 6.09 O -TER 2620 HOH Z 660 -HETATM 2621 O HOH Z 661 0.319 0.516 38.058 6.09 6.09 O -TER 2621 HOH Z 661 -HETATM 2622 O HOH Z 662 20.819 2.016 -1.442 6.08 6.08 O -TER 2622 HOH Z 662 -HETATM 2623 O HOH Z 663 -15.681 9.516 29.558 6.08 6.08 O -TER 2623 HOH Z 663 -HETATM 2624 O HOH Z 664 1.319 23.016 3.058 6.08 6.08 O -TER 2624 HOH Z 664 -HETATM 2625 O HOH Z 665 5.319 -3.484 30.558 6.08 6.08 O -TER 2625 HOH Z 665 -HETATM 2626 O HOH Z 666 15.819 -17.484 7.058 6.08 6.08 O -TER 2626 HOH Z 666 -HETATM 2627 O HOH Z 667 -15.181 12.016 24.058 6.05 6.05 O -TER 2627 HOH Z 667 -HETATM 2628 O HOH Z 668 2.819 18.016 42.058 6.04 6.04 O -TER 2628 HOH Z 668 -HETATM 2629 O HOH Z 669 -18.681 1.516 25.058 6.03 6.03 O -TER 2629 HOH Z 669 -HETATM 2630 O HOH Z 670 6.319 22.016 1.558 6.03 6.03 O -TER 2630 HOH Z 670 -HETATM 2631 O HOH Z 671 -12.181 10.016 16.558 6.03 6.03 O -TER 2631 HOH Z 671 -HETATM 2632 O HOH Z 672 -16.181 25.016 12.558 6.02 6.02 O -TER 2632 HOH Z 672 -HETATM 2633 O HOH Z 673 12.819 21.516 31.058 6.02 6.02 O -TER 2633 HOH Z 673 -HETATM 2634 O HOH Z 674 2.319 4.516 41.058 6.02 6.02 O -TER 2634 HOH Z 674 -HETATM 2635 O HOH Z 675 -0.181 -6.484 1.058 6.01 6.01 O -TER 2635 HOH Z 675 -HETATM 2636 O HOH Z 676 -16.681 23.016 14.058 6.01 6.01 O -TER 2636 HOH Z 676 -HETATM 2637 O HOH Z 677 -15.681 20.516 39.558 6.00 6.00 O -TER 2637 HOH Z 677 -HETATM 2638 O HOH Z 678 -16.181 9.516 27.058 5.98 5.98 O -TER 2638 HOH Z 678 -HETATM 2639 O HOH Z 679 9.319 33.016 31.058 5.98 5.98 O -TER 2639 HOH Z 679 -HETATM 2640 O HOH Z 680 -8.181 5.516 42.558 5.98 5.98 O -TER 2640 HOH Z 680 -HETATM 2641 O HOH Z 681 12.319 -9.984 -0.942 5.96 5.96 O -TER 2641 HOH Z 681 -HETATM 2642 O HOH Z 682 -0.681 -6.984 28.558 5.96 5.96 O -TER 2642 HOH Z 682 -HETATM 2643 O HOH Z 683 16.819 -3.984 -3.442 5.96 5.96 O -TER 2643 HOH Z 683 -HETATM 2644 O HOH Z 684 -9.681 26.516 29.058 5.94 5.94 O -TER 2644 HOH Z 684 -HETATM 2645 O HOH Z 685 -2.181 33.516 13.058 6.87 5.93 O -TER 2645 HOH Z 685 -HETATM 2646 O HOH Z 686 -16.181 17.516 31.558 5.93 5.93 O -TER 2646 HOH Z 686 -HETATM 2647 O HOH Z 687 14.319 -9.984 22.058 5.92 5.92 O -TER 2647 HOH Z 687 -HETATM 2648 O HOH Z 688 21.319 -13.484 3.058 5.92 5.92 O -TER 2648 HOH Z 688 -HETATM 2649 O HOH Z 689 -5.181 31.516 26.558 5.92 5.92 O -TER 2649 HOH Z 689 -HETATM 2650 O HOH Z 690 11.819 8.516 -8.942 5.92 5.92 O -TER 2650 HOH Z 690 -HETATM 2651 O HOH Z 691 5.319 18.016 6.058 5.91 5.91 O -TER 2651 HOH Z 691 -HETATM 2652 O HOH Z 692 14.319 31.016 19.558 5.91 5.91 O -TER 2652 HOH Z 692 -HETATM 2653 O HOH Z 693 -10.181 17.016 11.058 5.91 5.91 O -TER 2653 HOH Z 693 -HETATM 2654 O HOH Z 694 11.319 19.516 8.558 7.42 5.90 O -TER 2654 HOH Z 694 -HETATM 2655 O HOH Z 695 -16.181 17.016 13.058 5.90 5.90 O -TER 2655 HOH Z 695 -HETATM 2656 O HOH Z 696 -15.681 21.516 25.058 5.89 5.89 O -TER 2656 HOH Z 696 -HETATM 2657 O HOH Z 697 17.819 -7.484 0.558 5.88 5.88 O -TER 2657 HOH Z 697 -HETATM 2658 O HOH Z 698 18.319 -6.984 13.558 5.88 5.88 O -TER 2658 HOH Z 698 -HETATM 2659 O HOH Z 699 2.819 14.516 6.558 5.87 5.87 O -TER 2659 HOH Z 699 -HETATM 2660 O HOH Z 700 2.319 25.516 2.558 5.87 5.87 O -TER 2660 HOH Z 700 -HETATM 2661 O HOH Z 701 -17.181 3.016 19.558 5.86 5.86 O -TER 2661 HOH Z 701 -HETATM 2662 O HOH Z 702 -12.181 34.516 14.058 5.86 5.86 O -TER 2662 HOH Z 702 -HETATM 2663 O HOH Z 703 15.319 10.016 -7.942 5.83 5.83 O -TER 2663 HOH Z 703 -HETATM 2664 O HOH Z 704 14.819 31.016 12.058 5.82 5.82 O -TER 2664 HOH Z 704 -HETATM 2665 O HOH Z 705 -1.181 4.016 49.058 5.81 5.81 O -TER 2665 HOH Z 705 -HETATM 2666 O HOH Z 706 22.319 11.016 20.058 5.80 5.80 O -TER 2666 HOH Z 706 -HETATM 2667 O HOH Z 707 -4.181 15.016 44.058 5.80 5.80 O -TER 2667 HOH Z 707 -HETATM 2668 O HOH Z 708 7.819 20.516 3.558 5.79 5.79 O -TER 2668 HOH Z 708 -HETATM 2669 O HOH Z 709 -9.681 14.016 10.558 5.79 5.79 O -TER 2669 HOH Z 709 -HETATM 2670 O HOH Z 710 -11.681 28.016 7.558 5.79 5.79 O -TER 2670 HOH Z 710 -HETATM 2671 O HOH Z 711 21.819 24.016 9.558 5.79 5.79 O -TER 2671 HOH Z 711 -HETATM 2672 O HOH Z 712 10.819 27.516 2.058 5.79 5.79 O -TER 2672 HOH Z 712 -HETATM 2673 O HOH Z 713 8.319 -5.984 20.058 5.77 5.77 O -TER 2673 HOH Z 713 -HETATM 2674 O HOH Z 714 5.819 35.516 24.058 5.77 5.77 O -TER 2674 HOH Z 714 -HETATM 2675 O HOH Z 715 14.819 19.516 6.558 5.77 5.77 O -TER 2675 HOH Z 715 -HETATM 2676 O HOH Z 716 21.319 -6.984 10.558 5.77 5.77 O -TER 2676 HOH Z 716 -HETATM 2677 O HOH Z 717 18.319 -21.984 25.058 5.77 5.77 O -TER 2677 HOH Z 717 -HETATM 2678 O HOH Z 718 -13.681 27.516 23.058 5.77 5.77 O -TER 2678 HOH Z 718 -HETATM 2679 O HOH Z 719 -3.181 21.016 8.058 5.77 5.77 O -TER 2679 HOH Z 719 -HETATM 2680 O HOH Z 720 20.819 6.516 0.558 5.75 5.75 O -TER 2680 HOH Z 720 -HETATM 2681 O HOH Z 721 21.819 29.516 17.058 5.75 5.75 O -TER 2681 HOH Z 721 -HETATM 2682 O HOH Z 722 -13.681 3.016 33.558 5.75 5.75 O -TER 2682 HOH Z 722 -HETATM 2683 O HOH Z 723 7.319 -3.984 -2.942 5.75 5.75 O -TER 2683 HOH Z 723 -HETATM 2684 O HOH Z 724 16.819 -0.984 27.058 5.73 5.73 O -TER 2684 HOH Z 724 -HETATM 2685 O HOH Z 725 -7.681 15.016 42.558 5.71 5.71 O -TER 2685 HOH Z 725 -HETATM 2686 O HOH Z 726 25.819 -17.484 19.558 5.70 5.70 O -TER 2686 HOH Z 726 -HETATM 2687 O HOH Z 727 -10.681 33.516 25.058 5.69 5.69 O -TER 2687 HOH Z 727 -HETATM 2688 O HOH Z 728 9.319 31.016 8.558 5.68 5.68 O -TER 2688 HOH Z 728 -HETATM 2689 O HOH Z 729 -9.681 -1.484 35.058 5.68 5.68 O -TER 2689 HOH Z 729 -HETATM 2690 O HOH Z 730 20.319 -16.984 -0.942 5.67 5.67 O -TER 2690 HOH Z 730 -HETATM 2691 O HOH Z 731 -8.681 3.516 12.558 5.67 5.67 O -TER 2691 HOH Z 731 -HETATM 2692 O HOH Z 732 8.319 13.016 42.558 6.60 5.67 O -TER 2692 HOH Z 732 -HETATM 2693 O HOH Z 733 4.319 12.516 44.558 5.67 5.67 O -TER 2693 HOH Z 733 -HETATM 2694 O HOH Z 734 -2.181 -0.984 0.058 5.67 5.67 O -TER 2694 HOH Z 734 -HETATM 2695 O HOH Z 735 16.819 3.516 -9.942 5.67 5.67 O -TER 2695 HOH Z 735 -HETATM 2696 O HOH Z 736 -5.181 -9.984 11.558 5.64 5.64 O -TER 2696 HOH Z 736 -HETATM 2697 O HOH Z 737 -9.181 -2.984 21.058 5.64 5.64 O -TER 2697 HOH Z 737 -HETATM 2698 O HOH Z 738 -8.181 19.016 10.058 5.60 5.60 O -TER 2698 HOH Z 738 -HETATM 2699 O HOH Z 739 0.819 32.016 10.558 5.59 5.59 O -TER 2699 HOH Z 739 -HETATM 2700 O HOH Z 740 22.319 -19.484 23.558 5.58 5.58 O -TER 2700 HOH Z 740 -HETATM 2701 O HOH Z 741 -2.181 -11.484 9.058 5.58 5.58 O -TER 2701 HOH Z 741 -HETATM 2702 O HOH Z 742 11.319 21.016 35.558 5.56 5.56 O -TER 2702 HOH Z 742 -HETATM 2703 O HOH Z 743 20.819 30.016 21.558 5.56 5.56 O -TER 2703 HOH Z 743 -HETATM 2704 O HOH Z 744 -8.681 9.016 13.058 5.55 5.55 O -TER 2704 HOH Z 744 -HETATM 2705 O HOH Z 745 17.819 32.516 17.058 5.55 5.55 O -TER 2705 HOH Z 745 -HETATM 2706 O HOH Z 746 6.319 8.016 -4.442 5.54 5.54 O -TER 2706 HOH Z 746 -HETATM 2707 O HOH Z 747 21.819 3.516 7.058 5.53 5.53 O -TER 2707 HOH Z 747 -HETATM 2708 O HOH Z 748 -7.181 -6.984 11.058 5.52 5.52 O -TER 2708 HOH Z 748 -HETATM 2709 O HOH Z 749 -9.681 21.516 4.558 5.51 5.51 O -TER 2709 HOH Z 749 -HETATM 2710 O HOH Z 750 11.319 8.016 33.558 5.51 5.51 O -TER 2710 HOH Z 750 -HETATM 2711 O HOH Z 751 18.319 -16.984 10.058 5.50 5.50 O -TER 2711 HOH Z 751 -HETATM 2712 O HOH Z 752 -0.181 -13.984 5.058 5.50 5.50 O -TER 2712 HOH Z 752 -HETATM 2713 O HOH Z 753 21.319 14.016 17.558 5.49 5.49 O -TER 2713 HOH Z 753 -HETATM 2714 O HOH Z 754 20.319 -20.984 18.558 5.48 5.48 O -TER 2714 HOH Z 754 -HETATM 2715 O HOH Z 755 26.319 -17.484 14.558 5.47 5.47 O -TER 2715 HOH Z 755 -HETATM 2716 O HOH Z 756 -15.681 10.516 22.058 6.03 5.47 O -TER 2716 HOH Z 756 -HETATM 2717 O HOH Z 757 8.819 12.016 6.558 5.46 5.46 O -TER 2717 HOH Z 757 -HETATM 2718 O HOH Z 758 -13.181 8.516 36.058 5.46 5.46 O -TER 2718 HOH Z 758 -HETATM 2719 O HOH Z 759 10.319 21.016 0.558 5.46 5.46 O -TER 2719 HOH Z 759 -HETATM 2720 O HOH Z 760 0.319 3.016 -5.942 5.45 5.45 O -TER 2720 HOH Z 760 -HETATM 2721 O HOH Z 761 21.319 -17.484 3.558 5.45 5.45 O -TER 2721 HOH Z 761 -HETATM 2722 O HOH Z 762 1.819 10.016 0.058 5.45 5.45 O -TER 2722 HOH Z 762 -HETATM 2723 O HOH Z 763 4.319 36.016 12.558 5.45 5.45 O -TER 2723 HOH Z 763 -HETATM 2724 O HOH Z 764 -13.181 35.016 22.558 5.42 5.42 O -TER 2724 HOH Z 764 -HETATM 2725 O HOH Z 765 13.819 0.016 28.058 5.41 5.41 O -TER 2725 HOH Z 765 -HETATM 2726 O HOH Z 766 11.819 23.016 4.558 6.90 5.40 O -TER 2726 HOH Z 766 -HETATM 2727 O HOH Z 767 -20.181 15.016 21.558 5.40 5.40 O -TER 2727 HOH Z 767 -HETATM 2728 O HOH Z 768 -12.181 4.016 38.558 5.40 5.40 O -TER 2728 HOH Z 768 -HETATM 2729 O HOH Z 769 24.319 -5.484 9.058 5.40 5.40 O -TER 2729 HOH Z 769 -HETATM 2730 O HOH Z 770 18.819 30.016 14.058 5.39 5.39 O -TER 2730 HOH Z 770 -HETATM 2731 O HOH Z 771 12.319 -1.484 -4.942 5.39 5.39 O -TER 2731 HOH Z 771 -HETATM 2732 O HOH Z 772 5.819 39.016 14.058 5.38 5.38 O -TER 2732 HOH Z 772 -HETATM 2733 O HOH Z 773 14.819 16.516 34.058 5.38 5.38 O -TER 2733 HOH Z 773 -HETATM 2734 O HOH Z 774 7.319 24.516 -0.442 5.37 5.37 O -TER 2734 HOH Z 774 -HETATM 2735 O HOH Z 775 12.819 1.016 -5.442 5.36 5.36 O -TER 2735 HOH Z 775 -HETATM 2736 O HOH Z 776 20.819 28.516 11.558 5.35 5.35 O -TER 2736 HOH Z 776 -HETATM 2737 O HOH Z 777 20.819 6.016 23.058 5.35 5.35 O -TER 2737 HOH Z 777 -HETATM 2738 O HOH Z 778 -12.681 -3.484 22.558 5.35 5.35 O -TER 2738 HOH Z 778 -HETATM 2739 O HOH Z 779 14.319 13.516 3.558 5.34 5.34 O -TER 2739 HOH Z 779 -HETATM 2740 O HOH Z 780 -11.181 1.516 40.058 5.32 5.32 O -TER 2740 HOH Z 780 -HETATM 2741 O HOH Z 781 -9.181 -1.484 38.058 5.32 5.32 O -TER 2741 HOH Z 781 -HETATM 2742 O HOH Z 782 12.319 -13.984 3.558 5.31 5.31 O -TER 2742 HOH Z 782 -HETATM 2743 O HOH Z 783 12.319 -12.484 21.058 5.31 5.31 O -TER 2743 HOH Z 783 -HETATM 2744 O HOH Z 784 -1.681 -3.484 35.558 5.31 5.31 O -TER 2744 HOH Z 784 -HETATM 2745 O HOH Z 785 -9.181 -4.484 31.058 5.30 5.30 O -TER 2745 HOH Z 785 -HETATM 2746 O HOH Z 786 11.319 -17.984 18.058 5.87 5.30 O -TER 2746 HOH Z 786 -HETATM 2747 O HOH Z 787 -1.681 35.016 24.058 5.30 5.30 O -TER 2747 HOH Z 787 -HETATM 2748 O HOH Z 788 -3.181 5.016 1.558 5.30 5.30 O -TER 2748 HOH Z 788 -HETATM 2749 O HOH Z 789 -7.681 27.016 6.058 5.30 5.30 O -TER 2749 HOH Z 789 -HETATM 2750 O HOH Z 790 23.319 -14.484 17.558 5.29 5.29 O -TER 2750 HOH Z 790 -HETATM 2751 O HOH Z 791 12.319 13.516 6.558 5.29 5.29 O -TER 2751 HOH Z 791 -HETATM 2752 O HOH Z 792 -2.681 21.016 37.558 5.29 5.29 O -TER 2752 HOH Z 792 -HETATM 2753 O HOH Z 793 -5.681 8.016 50.058 5.28 5.28 O -TER 2753 HOH Z 793 -HETATM 2754 O HOH Z 794 4.819 0.016 31.558 5.28 5.28 O -TER 2754 HOH Z 794 -HETATM 2755 O HOH Z 795 3.819 -5.984 1.058 5.27 5.27 O -TER 2755 HOH Z 795 -HETATM 2756 O HOH Z 796 6.819 -3.984 22.558 5.26 5.26 O -TER 2756 HOH Z 796 -HETATM 2757 O HOH Z 797 10.819 30.016 6.558 5.26 5.26 O -TER 2757 HOH Z 797 -HETATM 2758 O HOH Z 798 1.819 -15.484 11.058 5.24 5.24 O -TER 2758 HOH Z 798 -HETATM 2759 O HOH Z 799 -0.681 -6.984 23.558 5.24 5.24 O -TER 2759 HOH Z 799 -HETATM 2760 O HOH Z 800 -14.181 14.516 36.058 5.23 5.23 O -TER 2760 HOH Z 800 -HETATM 2761 O HOH Z 801 -13.681 11.516 12.558 5.22 5.22 O -TER 2761 HOH Z 801 -HETATM 2762 O HOH Z 802 -9.681 26.016 31.558 5.26 5.22 O -TER 2762 HOH Z 802 -HETATM 2763 O HOH Z 803 21.319 12.516 24.558 5.21 5.21 O -TER 2763 HOH Z 803 -HETATM 2764 O HOH Z 804 9.319 -17.484 9.058 5.21 5.21 O -TER 2764 HOH Z 804 -HETATM 2765 O HOH Z 805 9.819 33.516 11.558 5.20 5.20 O -TER 2765 HOH Z 805 -HETATM 2766 O HOH Z 806 13.819 -3.484 23.558 5.20 5.20 O -TER 2766 HOH Z 806 -HETATM 2767 O HOH Z 807 -13.181 17.516 42.558 5.19 5.19 O -TER 2767 HOH Z 807 -HETATM 2768 O HOH Z 808 19.319 -8.484 2.558 5.49 5.18 O -TER 2768 HOH Z 808 -HETATM 2769 O HOH Z 809 1.819 10.016 2.558 5.18 5.18 O -TER 2769 HOH Z 809 -HETATM 2770 O HOH Z 810 6.819 -9.484 1.058 5.17 5.17 O -TER 2770 HOH Z 810 -HETATM 2771 O HOH Z 811 26.819 25.516 19.558 5.17 5.17 O -TER 2771 HOH Z 811 -HETATM 2772 O HOH Z 812 10.319 10.016 35.558 5.16 5.16 O -TER 2772 HOH Z 812 -HETATM 2773 O HOH Z 813 -4.181 -4.484 18.058 5.15 5.15 O -TER 2773 HOH Z 813 -HETATM 2774 O HOH Z 814 25.319 -1.984 8.058 5.15 5.15 O -TER 2774 HOH Z 814 -HETATM 2775 O HOH Z 815 25.319 21.516 16.058 5.14 5.14 O -TER 2775 HOH Z 815 -HETATM 2776 O HOH Z 816 4.819 17.516 3.058 5.14 5.14 O -TER 2776 HOH Z 816 -HETATM 2777 O HOH Z 817 19.819 -3.984 -0.942 5.12 5.12 O -TER 2777 HOH Z 817 -HETATM 2778 O HOH Z 818 -12.181 14.516 11.058 5.12 5.12 O -TER 2778 HOH Z 818 -HETATM 2779 O HOH Z 819 -3.181 6.016 8.558 5.12 5.12 O -TER 2779 HOH Z 819 -HETATM 2780 O HOH Z 820 15.819 27.516 8.058 5.48 5.11 O -TER 2780 HOH Z 820 -HETATM 2781 O HOH Z 821 -14.181 27.516 20.058 5.10 5.10 O -TER 2781 HOH Z 821 -HETATM 2782 O HOH Z 822 13.319 17.016 36.058 5.08 5.08 O -TER 2782 HOH Z 822 -HETATM 2783 O HOH Z 823 -2.181 25.016 35.558 5.08 5.08 O -TER 2783 HOH Z 823 -HETATM 2784 O HOH Z 824 -13.681 0.016 34.558 5.07 5.07 O -TER 2784 HOH Z 824 -HETATM 2785 O HOH Z 825 -9.181 20.516 7.058 5.07 5.07 O -TER 2785 HOH Z 825 -HETATM 2786 O HOH Z 826 -8.681 23.016 3.558 5.32 5.07 O -TER 2786 HOH Z 826 -HETATM 2787 O HOH Z 827 2.319 15.016 9.058 5.06 5.06 O -TER 2787 HOH Z 827 -HETATM 2788 O HOH Z 828 12.819 -8.484 -2.942 5.05 5.05 O -TER 2788 HOH Z 828 -HETATM 2789 O HOH Z 829 -2.181 17.516 40.558 5.05 5.05 O -TER 2789 HOH Z 829 -HETATM 2790 O HOH Z 830 9.819 34.016 16.058 5.04 5.04 O -TER 2790 HOH Z 830 -HETATM 2791 O HOH Z 831 15.319 3.016 -12.442 5.02 5.02 O -TER 2791 HOH Z 831 -HETATM 2792 O HOH Z 832 23.319 19.516 19.058 5.01 5.01 O -TER 2792 HOH Z 832 -HETATM 2793 O HOH Z 833 20.319 5.516 10.058 5.01 5.01 O -TER 2793 HOH Z 833 -HETATM 2794 O HOH Z 834 21.319 5.016 5.058 4.99 4.99 O -TER 2794 HOH Z 834 -HETATM 2795 O HOH Z 835 -12.681 31.016 13.558 4.98 4.98 O -TER 2795 HOH Z 835 -HETATM 2796 O HOH Z 836 14.819 -7.984 15.558 4.98 4.98 O -TER 2796 HOH Z 836 -HETATM 2797 O HOH Z 837 7.319 34.516 10.558 4.97 4.97 O -TER 2797 HOH Z 837 -HETATM 2798 O HOH Z 838 16.819 -0.484 19.058 4.97 4.97 O -TER 2798 HOH Z 838 -HETATM 2799 O HOH Z 839 -13.681 25.016 23.058 4.96 4.96 O -TER 2799 HOH Z 839 -HETATM 2800 O HOH Z 840 5.819 10.016 3.558 4.96 4.96 O -TER 2800 HOH Z 840 -HETATM 2801 O HOH Z 841 9.319 9.016 -7.442 4.95 4.95 O -TER 2801 HOH Z 841 -HETATM 2802 O HOH Z 842 9.819 5.016 34.558 4.94 4.94 O -TER 2802 HOH Z 842 -HETATM 2803 O HOH Z 843 17.319 11.516 -3.442 4.94 4.94 O -TER 2803 HOH Z 843 -HETATM 2804 O HOH Z 844 13.319 13.516 37.558 5.61 4.94 O -TER 2804 HOH Z 844 -HETATM 2805 O HOH Z 845 -13.181 -2.484 30.058 4.93 4.93 O -TER 2805 HOH Z 845 -HETATM 2806 O HOH Z 846 -3.181 11.516 47.558 4.92 4.92 O -TER 2806 HOH Z 846 -HETATM 2807 O HOH Z 847 13.319 25.516 1.558 4.91 4.91 O -TER 2807 HOH Z 847 -HETATM 2808 O HOH Z 848 7.819 2.516 4.558 6.21 4.91 O -TER 2808 HOH Z 848 -HETATM 2809 O HOH Z 849 16.319 -7.484 20.558 4.90 4.90 O -TER 2809 HOH Z 849 -HETATM 2810 O HOH Z 850 6.819 0.016 -6.942 4.89 4.89 O -TER 2810 HOH Z 850 -HETATM 2811 O HOH Z 851 4.819 -5.484 28.058 4.89 4.89 O -TER 2811 HOH Z 851 -HETATM 2812 O HOH Z 852 12.319 26.516 26.058 4.88 4.88 O -TER 2812 HOH Z 852 -HETATM 2813 O HOH Z 853 17.319 -16.484 23.058 4.88 4.88 O -TER 2813 HOH Z 853 -HETATM 2814 O HOH Z 854 10.819 -7.984 22.058 4.88 4.88 O -TER 2814 HOH Z 854 -HETATM 2815 O HOH Z 855 -7.181 37.516 22.558 4.88 4.88 O -TER 2815 HOH Z 855 -HETATM 2816 O HOH Z 856 -18.181 6.016 26.058 4.87 4.87 O -TER 2816 HOH Z 856 -HETATM 2817 O HOH Z 857 14.819 5.016 31.058 4.87 4.87 O -TER 2817 HOH Z 857 -HETATM 2818 O HOH Z 858 17.319 7.516 -7.442 4.86 4.86 O -TER 2818 HOH Z 858 -HETATM 2819 O HOH Z 859 24.319 1.516 8.558 4.85 4.85 O -TER 2819 HOH Z 859 -HETATM 2820 O HOH Z 860 8.319 35.016 29.558 4.85 4.85 O -TER 2820 HOH Z 860 -HETATM 2821 O HOH Z 861 10.819 2.016 32.558 4.84 4.84 O -TER 2821 HOH Z 861 -HETATM 2822 O HOH Z 862 -17.681 -1.484 25.558 4.83 4.83 O -TER 2822 HOH Z 862 -HETATM 2823 O HOH Z 863 -3.681 -6.984 3.058 4.97 4.83 O -TER 2823 HOH Z 863 -HETATM 2824 O HOH Z 864 12.819 -3.984 -5.942 4.81 4.81 O -TER 2824 HOH Z 864 -HETATM 2825 O HOH Z 865 -5.681 8.016 10.058 4.80 4.80 O -TER 2825 HOH Z 865 -HETATM 2826 O HOH Z 866 15.319 -16.984 2.558 4.79 4.79 O -TER 2826 HOH Z 866 -HETATM 2827 O HOH Z 867 -12.681 17.516 37.058 6.47 4.79 O -TER 2827 HOH Z 867 -HETATM 2828 O HOH Z 868 2.819 21.016 2.058 4.78 4.78 O -TER 2828 HOH Z 868 -HETATM 2829 O HOH Z 869 16.319 18.516 29.058 4.78 4.78 O -TER 2829 HOH Z 869 -HETATM 2830 O HOH Z 870 21.319 18.016 26.558 4.78 4.78 O -TER 2830 HOH Z 870 -HETATM 2831 O HOH Z 871 -8.181 9.516 43.058 4.78 4.78 O -TER 2831 HOH Z 871 -HETATM 2832 O HOH Z 872 -4.681 4.016 50.558 4.78 4.78 O -TER 2832 HOH Z 872 -HETATM 2833 O HOH Z 873 1.819 36.516 22.558 4.76 4.76 O -TER 2833 HOH Z 873 -HETATM 2834 O HOH Z 874 -9.681 20.016 43.558 4.76 4.76 O -TER 2834 HOH Z 874 -HETATM 2835 O HOH Z 875 0.819 12.016 6.558 4.76 4.76 O -TER 2835 HOH Z 875 -HETATM 2836 O HOH Z 876 -0.181 20.516 3.058 4.75 4.75 O -TER 2836 HOH Z 876 -HETATM 2837 O HOH Z 877 16.819 13.016 4.558 4.75 4.75 O -TER 2837 HOH Z 877 -HETATM 2838 O HOH Z 878 10.319 -1.984 -6.942 4.75 4.75 O -TER 2838 HOH Z 878 -HETATM 2839 O HOH Z 879 -8.681 32.516 10.558 5.57 4.72 O -TER 2839 HOH Z 879 -HETATM 2840 O HOH Z 880 -5.681 -4.484 32.558 4.96 4.71 O -TER 2840 HOH Z 880 -HETATM 2841 O HOH Z 881 3.819 21.516 36.558 4.68 4.68 O -TER 2841 HOH Z 881 -HETATM 2842 O HOH Z 882 24.819 20.016 21.058 4.96 4.67 O -TER 2842 HOH Z 882 -HETATM 2843 O HOH Z 883 12.819 -18.984 13.558 4.67 4.67 O -TER 2843 HOH Z 883 -HETATM 2844 O HOH Z 884 17.319 5.516 -13.442 4.67 4.67 O -TER 2844 HOH Z 884 -HETATM 2845 O HOH Z 885 21.819 -17.484 20.058 4.67 4.67 O -TER 2845 HOH Z 885 -HETATM 2846 O HOH Z 886 -15.681 34.016 19.558 4.66 4.66 O -TER 2846 HOH Z 886 -HETATM 2847 O HOH Z 887 11.819 33.516 8.058 4.66 4.66 O -TER 2847 HOH Z 887 -HETATM 2848 O HOH Z 888 13.319 17.016 6.058 4.65 4.65 O -TER 2848 HOH Z 888 -HETATM 2849 O HOH Z 889 -0.181 11.516 0.058 4.65 4.65 O -TER 2849 HOH Z 889 -HETATM 2850 O HOH Z 890 -6.181 -5.484 8.058 4.65 4.65 O -TER 2850 HOH Z 890 -HETATM 2851 O HOH Z 891 2.819 -6.984 25.058 4.65 4.65 O -TER 2851 HOH Z 891 -HETATM 2852 O HOH Z 892 15.819 -2.984 19.058 4.64 4.64 O -TER 2852 HOH Z 892 -HETATM 2853 O HOH Z 893 3.819 23.516 0.558 4.64 4.64 O -TER 2853 HOH Z 893 -HETATM 2854 O HOH Z 894 18.319 -2.484 16.558 4.63 4.63 O -TER 2854 HOH Z 894 -HETATM 2855 O HOH Z 895 24.819 25.516 23.558 4.63 4.63 O -TER 2855 HOH Z 895 -HETATM 2856 O HOH Z 896 -4.681 5.016 4.058 4.63 4.63 O -TER 2856 HOH Z 896 -HETATM 2857 O HOH Z 897 -15.681 -2.984 28.558 4.63 4.63 O -TER 2857 HOH Z 897 -HETATM 2858 O HOH Z 898 20.319 1.016 14.058 6.71 4.62 O -TER 2858 HOH Z 898 -HETATM 2859 O HOH Z 899 0.319 -5.484 31.058 4.62 4.62 O -TER 2859 HOH Z 899 -HETATM 2860 O HOH Z 900 -4.681 22.516 5.558 4.62 4.62 O -TER 2860 HOH Z 900 -HETATM 2861 O HOH Z 901 -6.681 -0.984 40.558 4.61 4.61 O -TER 2861 HOH Z 901 -HETATM 2862 O HOH Z 902 -13.681 -2.484 38.558 4.61 4.61 O -TER 2862 HOH Z 902 -HETATM 2863 O HOH Z 903 3.819 0.516 -4.442 4.61 4.61 O -TER 2863 HOH Z 903 -HETATM 2864 O HOH Z 904 -17.681 15.016 33.058 4.61 4.61 O -TER 2864 HOH Z 904 -HETATM 2865 O HOH Z 905 11.819 29.516 29.058 4.60 4.60 O -TER 2865 HOH Z 905 -HETATM 2866 O HOH Z 906 8.319 -16.484 13.058 4.60 4.60 O -TER 2866 HOH Z 906 -HETATM 2867 O HOH Z 907 21.819 -6.984 6.058 4.59 4.59 O -TER 2867 HOH Z 907 -HETATM 2868 O HOH Z 908 3.819 11.016 9.558 4.59 4.59 O -TER 2868 HOH Z 908 -HETATM 2869 O HOH Z 909 -14.681 -1.984 20.058 4.58 4.58 O -TER 2869 HOH Z 909 -HETATM 2870 O HOH Z 910 11.319 24.516 30.558 4.58 4.58 O -TER 2870 HOH Z 910 -HETATM 2871 O HOH Z 911 -0.181 9.516 -4.942 4.58 4.58 O -TER 2871 HOH Z 911 -HETATM 2872 O HOH Z 912 13.319 22.016 33.558 4.58 4.58 O -TER 2872 HOH Z 912 -HETATM 2873 O HOH Z 913 -10.181 5.516 46.058 4.57 4.57 O -TER 2873 HOH Z 913 -HETATM 2874 O HOH Z 914 -1.181 -11.984 12.558 4.56 4.56 O -TER 2874 HOH Z 914 -HETATM 2875 O HOH Z 915 -7.681 28.516 28.558 4.60 4.56 O -TER 2875 HOH Z 915 -HETATM 2876 O HOH Z 916 -5.181 -1.984 7.558 5.30 4.56 O -TER 2876 HOH Z 916 -HETATM 2877 O HOH Z 917 -3.681 0.016 40.058 4.57 4.55 O -TER 2877 HOH Z 917 -HETATM 2878 O HOH Z 918 19.819 9.516 7.058 4.55 4.55 O -TER 2878 HOH Z 918 -HETATM 2879 O HOH Z 919 18.319 -18.484 13.558 4.55 4.55 O -TER 2879 HOH Z 919 -HETATM 2880 O HOH Z 920 27.819 22.516 22.558 4.54 4.54 O -TER 2880 HOH Z 920 -HETATM 2881 O HOH Z 921 -11.181 13.516 39.058 4.53 4.53 O -TER 2881 HOH Z 921 -HETATM 2882 O HOH Z 922 -11.681 21.516 8.058 4.53 4.53 O -TER 2882 HOH Z 922 -HETATM 2883 O HOH Z 923 9.319 -9.484 19.558 4.53 4.53 O -TER 2883 HOH Z 923 -HETATM 2884 O HOH Z 924 -18.681 13.016 21.058 4.53 4.53 O -TER 2884 HOH Z 924 -HETATM 2885 O HOH Z 925 2.819 21.516 41.558 4.53 4.53 O -TER 2885 HOH Z 925 -HETATM 2886 O HOH Z 926 19.319 17.016 29.558 4.52 4.52 O -TER 2886 HOH Z 926 -HETATM 2887 O HOH Z 927 13.819 -18.484 16.558 4.52 4.52 O -TER 2887 HOH Z 927 -HETATM 2888 O HOH Z 928 16.319 -8.984 -0.942 4.48 4.48 O -TER 2888 HOH Z 928 -HETATM 2889 O HOH Z 929 -10.181 9.516 10.058 4.47 4.47 O -TER 2889 HOH Z 929 -HETATM 2890 O HOH Z 930 0.319 5.516 46.558 4.47 4.47 O -TER 2890 HOH Z 930 -HETATM 2891 O HOH Z 931 16.319 29.516 23.558 4.46 4.46 O -TER 2891 HOH Z 931 -HETATM 2892 O HOH Z 932 -4.181 -0.484 1.058 4.62 4.46 O -TER 2892 HOH Z 932 -HETATM 2893 O HOH Z 933 -9.681 30.516 6.058 4.46 4.46 O -TER 2893 HOH Z 933 -HETATM 2894 O HOH Z 934 -10.681 37.516 21.558 4.46 4.46 O -TER 2894 HOH Z 934 -HETATM 2895 O HOH Z 935 6.819 12.516 8.058 4.43 4.43 O -TER 2895 HOH Z 935 -HETATM 2896 O HOH Z 936 18.319 -20.484 2.058 4.43 4.43 O -TER 2896 HOH Z 936 -HETATM 2897 O HOH Z 937 19.319 10.016 -1.442 4.42 4.42 O -TER 2897 HOH Z 937 -HETATM 2898 O HOH Z 938 16.319 20.516 26.558 4.42 4.42 O -TER 2898 HOH Z 938 -HETATM 2899 O HOH Z 939 23.819 11.016 12.558 4.41 4.41 O -TER 2899 HOH Z 939 -HETATM 2900 O HOH Z 940 18.819 -17.484 26.058 4.41 4.41 O -TER 2900 HOH Z 940 -HETATM 2901 O HOH Z 941 1.819 34.516 11.558 4.40 4.40 O -TER 2901 HOH Z 941 -HETATM 2902 O HOH Z 942 -2.681 27.516 10.558 5.11 4.37 O -TER 2902 HOH Z 942 -HETATM 2903 O HOH Z 943 22.819 8.016 20.058 4.36 4.36 O -TER 2903 HOH Z 943 -HETATM 2904 O HOH Z 944 -2.181 7.016 52.558 4.36 4.36 O -TER 2904 HOH Z 944 -HETATM 2905 O HOH Z 945 6.819 3.516 35.558 5.29 4.35 O -TER 2905 HOH Z 945 -HETATM 2906 O HOH Z 946 -8.681 -4.484 24.558 5.05 4.35 O -TER 2906 HOH Z 946 -HETATM 2907 O HOH Z 947 -16.681 4.016 31.058 4.35 4.35 O -TER 2907 HOH Z 947 -HETATM 2908 O HOH Z 948 5.319 31.516 33.558 4.35 4.35 O -TER 2908 HOH Z 948 -HETATM 2909 O HOH Z 949 -4.181 -10.984 4.058 4.34 4.34 O -TER 2909 HOH Z 949 -HETATM 2910 O HOH Z 950 18.319 25.016 3.058 4.33 4.33 O -TER 2910 HOH Z 950 -HETATM 2911 O HOH Z 951 25.319 -1.984 13.058 4.33 4.33 O -TER 2911 HOH Z 951 -HETATM 2912 O HOH Z 952 0.819 25.516 39.058 4.33 4.33 O -TER 2912 HOH Z 952 -HETATM 2913 O HOH Z 953 0.319 1.516 -4.442 4.36 4.31 O -TER 2913 HOH Z 953 -HETATM 2914 O HOH Z 954 14.319 -20.484 9.558 4.30 4.30 O -TER 2914 HOH Z 954 -HETATM 2915 O HOH Z 955 -18.181 19.516 14.558 4.29 4.29 O -TER 2915 HOH Z 955 -HETATM 2916 O HOH Z 956 -5.181 -5.984 30.058 4.29 4.29 O -TER 2916 HOH Z 956 -HETATM 2917 O HOH Z 957 22.819 -1.484 14.558 4.29 4.29 O -TER 2917 HOH Z 957 -HETATM 2918 O HOH Z 958 22.319 4.016 26.058 4.28 4.28 O -TER 2918 HOH Z 958 -HETATM 2919 O HOH Z 959 -1.681 6.016 -4.942 4.28 4.28 O -TER 2919 HOH Z 959 -HETATM 2920 O HOH Z 960 25.319 1.516 13.558 4.28 4.28 O -TER 2920 HOH Z 960 -HETATM 2921 O HOH Z 961 21.819 16.516 21.558 4.28 4.28 O -TER 2921 HOH Z 961 -HETATM 2922 O HOH Z 962 0.319 8.516 6.058 4.27 4.27 O -TER 2922 HOH Z 962 -HETATM 2923 O HOH Z 963 12.319 -18.984 20.558 4.25 4.25 O -TER 2923 HOH Z 963 -HETATM 2924 O HOH Z 964 -5.681 -5.984 13.058 4.38 4.25 O -TER 2924 HOH Z 964 -HETATM 2925 O HOH Z 965 -7.681 26.016 37.058 4.24 4.24 O -TER 2925 HOH Z 965 -HETATM 2926 O HOH Z 966 -3.681 7.516 2.058 4.24 4.24 O -TER 2926 HOH Z 966 -HETATM 2927 O HOH Z 967 -17.681 17.016 29.558 4.24 4.24 O -TER 2927 HOH Z 967 -HETATM 2928 O HOH Z 968 17.319 32.016 20.058 4.24 4.24 O -TER 2928 HOH Z 968 -HETATM 2929 O HOH Z 969 26.319 -15.984 16.058 4.39 4.24 O -TER 2929 HOH Z 969 -HETATM 2930 O HOH Z 970 -6.681 12.016 49.058 4.23 4.23 O -TER 2930 HOH Z 970 -HETATM 2931 O HOH Z 971 -2.181 27.016 33.058 4.23 4.23 O -TER 2931 HOH Z 971 -HETATM 2932 O HOH Z 972 -2.681 37.016 13.558 4.23 4.23 O -TER 2932 HOH Z 972 -HETATM 2933 O HOH Z 973 -5.681 17.016 43.558 4.23 4.23 O -TER 2933 HOH Z 973 -HETATM 2934 O HOH Z 974 -5.681 13.016 46.558 4.21 4.21 O -TER 2934 HOH Z 974 -HETATM 2935 O HOH Z 975 -17.681 11.016 32.058 4.21 4.21 O -TER 2935 HOH Z 975 -HETATM 2936 O HOH Z 976 18.819 0.516 27.558 4.20 4.20 O -TER 2936 HOH Z 976 -HETATM 2937 O HOH Z 977 6.319 37.016 30.058 4.31 4.20 O -TER 2937 HOH Z 977 -HETATM 2938 O HOH Z 978 19.319 -0.484 24.558 4.19 4.19 O -TER 2938 HOH Z 978 -HETATM 2939 O HOH Z 979 -1.681 32.016 11.058 4.18 4.18 O -TER 2939 HOH Z 979 -HETATM 2940 O HOH Z 980 21.819 21.016 11.558 4.18 4.18 O -TER 2940 HOH Z 980 -HETATM 2941 O HOH Z 981 2.319 -0.984 36.058 4.17 4.17 O -TER 2941 HOH Z 981 -HETATM 2942 O HOH Z 982 20.819 1.516 17.558 4.17 4.17 O -TER 2942 HOH Z 982 -HETATM 2943 O HOH Z 983 1.319 13.016 2.058 4.17 4.17 O -TER 2943 HOH Z 983 -HETATM 2944 O HOH Z 984 -5.181 1.516 5.558 4.17 4.17 O -TER 2944 HOH Z 984 -HETATM 2945 O HOH Z 985 18.819 12.016 10.058 4.17 4.17 O -TER 2945 HOH Z 985 -HETATM 2946 O HOH Z 986 -7.681 35.516 15.058 4.28 4.16 O -TER 2946 HOH Z 986 -HETATM 2947 O HOH Z 987 12.319 27.016 30.558 4.16 4.16 O -TER 2947 HOH Z 987 -HETATM 2948 O HOH Z 988 6.319 12.016 1.558 4.60 4.16 O -TER 2948 HOH Z 988 -HETATM 2949 O HOH Z 989 -16.181 -2.484 23.058 4.16 4.16 O -TER 2949 HOH Z 989 -HETATM 2950 O HOH Z 990 0.819 17.516 40.558 4.16 4.16 O -TER 2950 HOH Z 990 -HETATM 2951 O HOH Z 991 -6.681 27.516 32.058 4.15 4.15 O -TER 2951 HOH Z 991 -HETATM 2952 O HOH Z 992 22.819 -11.984 4.558 4.14 4.14 O -TER 2952 HOH Z 992 -HETATM 2953 O HOH Z 993 9.819 8.516 40.058 4.14 4.14 O -TER 2953 HOH Z 993 -HETATM 2954 O HOH Z 994 26.319 -21.484 17.058 4.14 4.14 O -TER 2954 HOH Z 994 -HETATM 2955 O HOH Z 995 24.319 14.016 21.558 4.14 4.14 O -TER 2955 HOH Z 995 -HETATM 2956 O HOH Z 996 -5.181 31.016 10.558 4.13 4.13 O -TER 2956 HOH Z 996 -HETATM 2957 O HOH Z 997 21.819 -16.984 13.558 4.12 4.12 O -TER 2957 HOH Z 997 -HETATM 2958 O HOH Z 998 10.819 15.516 3.558 4.11 4.11 O -TER 2958 HOH Z 998 -HETATM 2959 O HOH Z 999 -13.681 2.516 37.058 4.11 4.11 O -TER 2959 HOH Z 999 -HETATM 2960 O HOH Z1000 20.319 13.516 27.058 4.10 4.10 O -TER 2960 HOH Z1000 -HETATM 2961 O HOH Z1001 18.819 22.516 25.558 4.10 4.10 O -TER 2961 HOH Z1001 -HETATM 2962 O HOH Z1002 -7.681 0.016 45.558 4.10 4.10 O -TER 2962 HOH Z1002 -HETATM 2963 O HOH Z1003 23.819 -1.484 3.058 4.10 4.10 O -TER 2963 HOH Z1003 -HETATM 2964 O HOH Z1004 15.319 14.016 35.058 4.09 4.09 O -TER 2964 HOH Z1004 -HETATM 2965 O HOH Z1005 20.319 -22.484 24.558 4.32 4.08 O -TER 2965 HOH Z1005 -HETATM 2966 O HOH Z1006 -16.181 25.516 9.558 4.08 4.08 O -TER 2966 HOH Z1006 -HETATM 2967 O HOH Z1007 -13.681 26.516 8.058 4.07 4.07 O -TER 2967 HOH Z1007 -HETATM 2968 O HOH Z1008 -2.681 16.016 5.558 4.07 4.07 O -TER 2968 HOH Z1008 -HETATM 2969 O HOH Z1009 12.319 34.516 16.558 4.80 4.07 O -TER 2969 HOH Z1009 -HETATM 2970 O HOH Z1010 8.819 15.016 0.058 4.06 4.06 O -TER 2970 HOH Z1010 -HETATM 2971 O HOH Z1011 19.319 13.016 30.558 4.06 4.06 O -TER 2971 HOH Z1011 -HETATM 2972 O HOH Z1012 2.819 36.016 14.558 4.06 4.06 O -TER 2972 HOH Z1012 -HETATM 2973 O HOH Z1013 15.819 -21.984 19.558 4.05 4.05 O -TER 2973 HOH Z1013 -HETATM 2974 O HOH Z1014 24.319 23.516 11.558 4.05 4.05 O -TER 2974 HOH Z1014 -HETATM 2975 O HOH Z1015 13.819 29.516 3.558 4.05 4.05 O -TER 2975 HOH Z1015 -HETATM 2976 O HOH Z1016 14.319 14.016 0.058 4.05 4.05 O -TER 2976 HOH Z1016 -HETATM 2977 O HOH Z1017 -18.681 13.516 26.558 4.04 4.04 O -TER 2977 HOH Z1017 -HETATM 2978 O HOH Z1018 -1.181 2.516 46.558 4.04 4.04 O -TER 2978 HOH Z1018 -HETATM 2979 O HOH Z1019 21.819 -11.984 11.058 4.03 4.03 O -TER 2979 HOH Z1019 -HETATM 2980 O HOH Z1020 -9.681 6.016 48.558 4.04 4.02 O -TER 2980 HOH Z1020 -HETATM 2981 O HOH Z1021 22.819 24.516 23.558 4.00 4.00 O -TER 2981 HOH Z1021 -HETATM 2982 O HOH Z1022 20.819 2.516 28.558 4.00 4.00 O -TER 2982 HOH Z1022 -HETATM 2983 O HOH Z1023 20.319 10.016 25.558 3.99 3.99 O -TER 2983 HOH Z1023 -HETATM 2984 O HOH Z1024 21.319 2.016 23.058 3.99 3.99 O -TER 2984 HOH Z1024 -HETATM 2985 O HOH Z1025 9.819 31.516 21.558 4.84 3.98 O -TER 2985 HOH Z1025 -HETATM 2986 O HOH Z1026 -2.681 -6.984 17.058 5.65 3.98 O -TER 2986 HOH Z1026 -HETATM 2987 O HOH Z1027 25.319 -11.984 7.558 3.98 3.98 O -TER 2987 HOH Z1027 -HETATM 2988 O HOH Z1028 -4.181 21.516 39.558 4.85 3.97 O -TER 2988 HOH Z1028 -HETATM 2989 O HOH Z1029 9.819 -4.984 -6.442 3.97 3.97 O -TER 2989 HOH Z1029 -HETATM 2990 O HOH Z1030 19.819 25.516 26.058 3.96 3.96 O -TER 2990 HOH Z1030 -HETATM 2991 O HOH Z1031 7.319 25.016 34.558 3.96 3.96 O -TER 2991 HOH Z1031 -HETATM 2992 O HOH Z1032 22.319 16.016 14.558 3.96 3.96 O -TER 2992 HOH Z1032 -HETATM 2993 O HOH Z1033 5.319 6.516 44.058 3.96 3.96 O -TER 2993 HOH Z1033 -HETATM 2994 O HOH Z1034 9.819 33.516 18.558 4.81 3.96 O -TER 2994 HOH Z1034 -HETATM 2995 O HOH Z1035 5.819 3.016 -13.442 3.95 3.95 O -TER 2995 HOH Z1035 -HETATM 2996 O HOH Z1036 -13.181 37.516 19.058 3.95 3.95 O -TER 2996 HOH Z1036 -HETATM 2997 O HOH Z1037 18.319 -16.984 -0.942 4.18 3.95 O -TER 2997 HOH Z1037 -HETATM 2998 O HOH Z1038 -4.681 38.016 20.058 3.95 3.95 O -TER 2998 HOH Z1038 -HETATM 2999 O HOH Z1039 22.319 21.016 23.558 3.95 3.95 O -TER 2999 HOH Z1039 -HETATM 3000 O HOH Z1040 9.319 14.516 6.558 3.95 3.95 O -TER 3000 HOH Z1040 -HETATM 3001 O HOH Z1041 16.819 -11.484 20.558 3.93 3.93 O -TER 3001 HOH Z1041 -HETATM 3002 O HOH Z1042 0.319 30.016 9.058 3.93 3.93 O -TER 3002 HOH Z1042 -HETATM 3003 O HOH Z1043 1.319 37.516 25.558 3.93 3.93 O -TER 3003 HOH Z1043 -HETATM 3004 O HOH Z1044 -16.181 31.016 20.058 3.92 3.92 O -TER 3004 HOH Z1044 -HETATM 3005 O HOH Z1045 25.819 25.516 14.058 3.92 3.92 O -TER 3005 HOH Z1045 -HETATM 3006 O HOH Z1046 7.819 21.016 38.058 3.92 3.92 O -TER 3006 HOH Z1046 -HETATM 3007 O HOH Z1047 2.819 36.516 29.558 3.91 3.91 O -TER 3007 HOH Z1047 -HETATM 3008 O HOH Z1048 4.819 -15.484 5.558 3.91 3.91 O -TER 3008 HOH Z1048 -HETATM 3009 O HOH Z1049 20.319 -19.984 14.058 3.91 3.91 O -TER 3009 HOH Z1049 -HETATM 3010 O HOH Z1050 25.819 -0.984 10.558 3.91 3.91 O -TER 3010 HOH Z1050 -HETATM 3011 O HOH Z1051 -12.681 13.516 37.058 5.11 3.90 O -TER 3011 HOH Z1051 -HETATM 3012 O HOH Z1052 8.319 -0.984 -8.942 3.90 3.90 O -TER 3012 HOH Z1052 -HETATM 3013 O HOH Z1053 16.319 2.516 -6.942 3.90 3.90 O -TER 3013 HOH Z1053 -HETATM 3014 O HOH Z1054 3.819 9.016 -0.942 6.57 3.89 O -TER 3014 HOH Z1054 -HETATM 3015 O HOH Z1055 -3.681 -7.484 25.558 3.89 3.89 O -TER 3015 HOH Z1055 -HETATM 3016 O HOH Z1056 16.819 17.516 6.558 3.89 3.89 O -TER 3016 HOH Z1056 -HETATM 3017 O HOH Z1057 -15.681 21.516 30.058 3.89 3.89 O -TER 3017 HOH Z1057 -HETATM 3018 O HOH Z1058 -2.681 36.016 20.558 4.50 3.88 O -TER 3018 HOH Z1058 -HETATM 3019 O HOH Z1059 -13.181 -3.984 26.558 3.88 3.88 O -TER 3019 HOH Z1059 -HETATM 3020 O HOH Z1060 -11.681 30.516 8.558 3.87 3.87 O -TER 3020 HOH Z1060 -HETATM 3021 O HOH Z1061 9.319 -14.984 4.558 3.87 3.87 O -TER 3021 HOH Z1061 -HETATM 3022 O HOH Z1062 -0.181 -14.484 12.558 3.87 3.87 O -TER 3022 HOH Z1062 -HETATM 3023 O HOH Z1063 -7.181 21.016 42.558 4.26 3.87 O -TER 3023 HOH Z1063 -HETATM 3024 O HOH Z1064 -0.681 23.516 4.058 3.97 3.87 O -TER 3024 HOH Z1064 -HETATM 3025 O HOH Z1065 24.319 7.016 12.058 3.86 3.86 O -TER 3025 HOH Z1065 -HETATM 3026 O HOH Z1066 0.319 -3.484 34.058 3.85 3.85 O -TER 3026 HOH Z1066 -HETATM 3027 O HOH Z1067 -3.681 -12.984 2.058 3.85 3.85 O -TER 3027 HOH Z1067 -HETATM 3028 O HOH Z1068 16.819 7.516 -4.942 3.85 3.85 O -TER 3028 HOH Z1068 -HETATM 3029 O HOH Z1069 22.819 6.016 27.558 3.84 3.84 O -TER 3029 HOH Z1069 -HETATM 3030 O HOH Z1070 24.319 29.516 20.558 3.84 3.84 O -TER 3030 HOH Z1070 -HETATM 3031 O HOH Z1071 18.319 -9.984 18.558 3.84 3.84 O -TER 3031 HOH Z1071 -HETATM 3032 O HOH Z1072 7.319 5.516 -8.942 3.83 3.83 O -TER 3032 HOH Z1072 -HETATM 3033 O HOH Z1073 -5.681 -4.484 5.558 3.95 3.83 O -TER 3033 HOH Z1073 -HETATM 3034 O HOH Z1074 -17.181 21.016 17.558 3.82 3.82 O -TER 3034 HOH Z1074 -HETATM 3035 O HOH Z1075 10.319 12.516 -4.942 3.82 3.82 O -TER 3035 HOH Z1075 -HETATM 3036 O HOH Z1076 -0.681 -13.484 9.058 3.82 3.82 O -TER 3036 HOH Z1076 -HETATM 3037 O HOH Z1077 5.819 3.516 -8.442 3.82 3.82 O -TER 3037 HOH Z1077 -HETATM 3038 O HOH Z1078 0.319 -13.984 -0.942 3.81 3.81 O -TER 3038 HOH Z1078 -HETATM 3039 O HOH Z1079 2.819 -10.484 21.558 3.81 3.81 O -TER 3039 HOH Z1079 -HETATM 3040 O HOH Z1080 18.819 30.016 23.558 3.80 3.80 O -TER 3040 HOH Z1080 -HETATM 3041 O HOH Z1081 22.819 -9.484 7.058 3.80 3.80 O -TER 3041 HOH Z1081 -HETATM 3042 O HOH Z1082 -21.181 2.516 30.058 3.80 3.80 O -TER 3042 HOH Z1082 -HETATM 3043 O HOH Z1083 -14.681 31.016 10.058 3.80 3.80 O -TER 3043 HOH Z1083 -HETATM 3044 O HOH Z1084 0.319 -2.984 -0.942 3.79 3.79 O -TER 3044 HOH Z1084 -HETATM 3045 O HOH Z1085 11.819 4.516 32.558 3.79 3.79 O -TER 3045 HOH Z1085 -HETATM 3046 O HOH Z1086 -4.681 -3.984 2.558 3.79 3.79 O -TER 3046 HOH Z1086 -HETATM 3047 O HOH Z1087 -7.681 23.516 40.558 4.17 3.79 O -TER 3047 HOH Z1087 -HETATM 3048 O HOH Z1088 3.319 35.516 19.058 6.16 3.78 O -TER 3048 HOH Z1088 -HETATM 3049 O HOH Z1089 -8.681 28.016 34.058 3.78 3.78 O -TER 3049 HOH Z1089 -HETATM 3050 O HOH Z1090 22.819 3.016 17.558 4.00 3.78 O -TER 3050 HOH Z1090 -HETATM 3051 O HOH Z1091 1.819 -14.984 1.058 3.78 3.78 O -TER 3051 HOH Z1091 -HETATM 3052 O HOH Z1092 23.819 -5.484 6.058 3.77 3.77 O -TER 3052 HOH Z1092 -HETATM 3053 O HOH Z1093 10.319 -10.484 -0.942 4.22 3.77 O -TER 3053 HOH Z1093 -HETATM 3054 O HOH Z1094 -1.181 16.516 9.058 3.77 3.77 O -TER 3054 HOH Z1094 -HETATM 3055 O HOH Z1095 8.819 30.016 4.058 3.77 3.77 O -TER 3055 HOH Z1095 -HETATM 3056 O HOH Z1096 11.319 0.016 -11.942 3.76 3.76 O -TER 3056 HOH Z1096 -HETATM 3057 O HOH Z1097 -10.681 25.016 34.558 3.75 3.75 O -TER 3057 HOH Z1097 -HETATM 3058 O HOH Z1098 -7.681 11.516 11.558 3.75 3.75 O -TER 3058 HOH Z1098 -HETATM 3059 O HOH Z1099 -7.681 38.016 19.558 3.86 3.75 O -TER 3059 HOH Z1099 -HETATM 3060 O HOH Z1100 12.319 2.516 13.058 3.75 3.75 O -TER 3060 HOH Z1100 -HETATM 3061 O HOH Z1101 12.319 -9.984 22.058 3.75 3.75 O -TER 3061 HOH Z1101 -HETATM 3062 O HOH Z1102 12.319 35.016 24.558 3.75 3.75 O -TER 3062 HOH Z1102 -HETATM 3063 O HOH Z1103 16.319 -2.984 26.058 3.74 3.74 O -TER 3063 HOH Z1103 -HETATM 3064 O HOH Z1104 -9.181 25.516 4.058 3.74 3.74 O -TER 3064 HOH Z1104 -HETATM 3065 O HOH Z1105 16.819 12.016 33.058 3.73 3.73 O -TER 3065 HOH Z1105 -HETATM 3066 O HOH Z1106 -17.181 17.016 22.058 4.21 3.73 O -TER 3066 HOH Z1106 -HETATM 3067 O HOH Z1107 -7.681 0.516 51.058 3.73 3.73 O -TER 3067 HOH Z1107 -HETATM 3068 O HOH Z1108 -5.181 35.016 25.558 3.72 3.72 O -TER 3068 HOH Z1108 -HETATM 3069 O HOH Z1109 18.319 22.016 9.558 3.82 3.72 O -TER 3069 HOH Z1109 -HETATM 3070 O HOH Z1110 -11.681 9.016 12.058 3.72 3.72 O -TER 3070 HOH Z1110 -HETATM 3071 O HOH Z1111 26.819 24.516 22.058 3.88 3.71 O -TER 3071 HOH Z1111 -HETATM 3072 O HOH Z1112 26.319 30.016 17.058 3.71 3.71 O -TER 3072 HOH Z1112 -HETATM 3073 O HOH Z1113 -0.181 18.016 1.058 3.71 3.71 O -TER 3073 HOH Z1113 -HETATM 3074 O HOH Z1114 26.819 25.516 17.058 4.46 3.70 O -TER 3074 HOH Z1114 -HETATM 3075 O HOH Z1115 11.819 -11.984 0.558 3.69 3.69 O -TER 3075 HOH Z1115 -HETATM 3076 O HOH Z1116 20.319 19.016 9.058 3.69 3.69 O -TER 3076 HOH Z1116 -HETATM 3077 O HOH Z1117 -21.181 19.516 20.058 3.69 3.69 O -TER 3077 HOH Z1117 -HETATM 3078 O HOH Z1118 6.319 19.016 42.058 3.68 3.68 O -TER 3078 HOH Z1118 -HETATM 3079 O HOH Z1119 16.819 23.016 23.058 13.10 3.68 O -TER 3079 HOH Z1119 -HETATM 3080 O HOH Z1120 -9.181 3.016 44.058 3.68 3.68 O -TER 3080 HOH Z1120 -HETATM 3081 O HOH Z1121 -2.681 16.516 43.558 4.26 3.67 O -TER 3081 HOH Z1121 -HETATM 3082 O HOH Z1122 -4.181 28.516 31.058 3.67 3.67 O -TER 3082 HOH Z1122 -HETATM 3083 O HOH Z1123 21.819 -16.484 1.058 3.67 3.67 O -TER 3083 HOH Z1123 -HETATM 3084 O HOH Z1124 8.819 31.016 32.558 3.67 3.67 O -TER 3084 HOH Z1124 -HETATM 3085 O HOH Z1125 -2.181 10.016 2.058 3.66 3.66 O -TER 3085 HOH Z1125 -HETATM 3086 O HOH Z1126 7.819 35.516 22.558 3.66 3.66 O -TER 3086 HOH Z1126 -HETATM 3087 O HOH Z1127 -19.181 15.016 16.558 3.66 3.66 O -TER 3087 HOH Z1127 -HETATM 3088 O HOH Z1128 -12.681 0.016 15.558 3.66 3.66 O -TER 3088 HOH Z1128 -HETATM 3089 O HOH Z1129 9.819 27.016 31.558 3.66 3.66 O -TER 3089 HOH Z1129 -HETATM 3090 O HOH Z1130 5.819 1.016 -9.942 3.66 3.66 O -TER 3090 HOH Z1130 -HETATM 3091 O HOH Z1131 22.819 28.016 9.058 3.65 3.65 O -TER 3091 HOH Z1131 -HETATM 3092 O HOH Z1132 -12.181 25.016 5.558 3.65 3.65 O -TER 3092 HOH Z1132 -HETATM 3093 O HOH Z1133 -9.181 -2.984 32.558 4.55 3.64 O -TER 3093 HOH Z1133 -HETATM 3094 O HOH Z1134 7.819 5.016 -13.442 3.64 3.64 O -TER 3094 HOH Z1134 -HETATM 3095 O HOH Z1135 2.319 28.016 4.058 3.63 3.63 O -TER 3095 HOH Z1135 -HETATM 3096 O HOH Z1136 -3.681 -9.484 2.558 3.63 3.63 O -TER 3096 HOH Z1136 -HETATM 3097 O HOH Z1137 21.819 -9.484 4.058 3.63 3.63 O -TER 3097 HOH Z1137 -HETATM 3098 O HOH Z1138 26.819 28.016 13.558 3.63 3.63 O -TER 3098 HOH Z1138 -HETATM 3099 O HOH Z1139 -0.181 35.516 26.058 3.63 3.63 O -TER 3099 HOH Z1139 -HETATM 3100 O HOH Z1140 -2.181 -7.984 21.558 3.62 3.62 O -TER 3100 HOH Z1140 -HETATM 3101 O HOH Z1141 -9.181 -3.984 27.058 3.67 3.62 O -TER 3101 HOH Z1141 -HETATM 3102 O HOH Z1142 4.319 9.516 46.058 3.61 3.61 O -TER 3102 HOH Z1142 -HETATM 3103 O HOH Z1143 11.819 32.016 29.058 3.61 3.61 O -TER 3103 HOH Z1143 -HETATM 3104 O HOH Z1144 5.319 -16.484 9.558 3.64 3.61 O -TER 3104 HOH Z1144 -HETATM 3105 O HOH Z1145 -12.681 -2.984 18.058 3.61 3.61 O -TER 3105 HOH Z1145 -HETATM 3106 O HOH Z1146 -12.681 26.016 30.558 3.61 3.61 O -TER 3106 HOH Z1146 -HETATM 3107 O HOH Z1147 -15.681 26.516 16.058 3.60 3.60 O -TER 3107 HOH Z1147 -HETATM 3108 O HOH Z1148 8.819 -9.484 -2.942 3.59 3.59 O -TER 3108 HOH Z1148 -HETATM 3109 O HOH Z1149 -9.681 11.516 45.058 3.59 3.59 O -TER 3109 HOH Z1149 -HETATM 3110 O HOH Z1150 22.319 -20.984 16.058 3.58 3.58 O -TER 3110 HOH Z1150 -HETATM 3111 O HOH Z1151 3.819 5.016 -5.942 3.58 3.58 O -TER 3111 HOH Z1151 -HETATM 3112 O HOH Z1152 1.319 8.516 47.058 4.07 3.58 O -TER 3112 HOH Z1152 -HETATM 3113 O HOH Z1153 -18.181 -1.984 30.558 3.57 3.57 O -TER 3113 HOH Z1153 -HETATM 3114 O HOH Z1154 10.819 5.016 -11.442 4.02 3.57 O -TER 3114 HOH Z1154 -HETATM 3115 O HOH Z1155 11.319 -1.484 29.058 3.57 3.57 O -TER 3115 HOH Z1155 -HETATM 3116 O HOH Z1156 18.819 12.516 1.058 3.57 3.57 O -TER 3116 HOH Z1156 -HETATM 3117 O HOH Z1157 -12.681 21.016 36.558 3.57 3.57 O -TER 3117 HOH Z1157 -HETATM 3118 O HOH Z1158 13.819 -6.484 23.558 3.57 3.57 O -TER 3118 HOH Z1158 -HETATM 3119 O HOH Z1159 -15.681 17.516 10.558 3.56 3.56 O -TER 3119 HOH Z1159 -HETATM 3120 O HOH Z1160 -6.681 0.016 35.058 5.49 3.55 O -TER 3120 HOH Z1160 -HETATM 3121 O HOH Z1161 24.819 30.016 13.558 3.55 3.55 O -TER 3121 HOH Z1161 -HETATM 3122 O HOH Z1162 -14.681 33.016 24.058 3.54 3.54 O -TER 3122 HOH Z1162 -HETATM 3123 O HOH Z1163 -5.681 39.016 17.558 3.54 3.54 O -TER 3123 HOH Z1163 -HETATM 3124 O HOH Z1164 10.819 -5.484 24.058 3.54 3.54 O -TER 3124 HOH Z1164 -HETATM 3125 O HOH Z1165 5.819 -12.484 2.558 3.54 3.54 O -TER 3125 HOH Z1165 -HETATM 3126 O HOH Z1166 -6.181 2.016 52.058 3.54 3.54 O -TER 3126 HOH Z1166 -HETATM 3127 O HOH Z1167 -6.181 -10.984 7.558 3.53 3.53 O -TER 3127 HOH Z1167 -HETATM 3128 O HOH Z1168 17.819 -21.984 18.058 3.53 3.53 O -TER 3128 HOH Z1168 -HETATM 3129 O HOH Z1169 9.819 -3.484 27.058 3.53 3.53 O -TER 3129 HOH Z1169 -HETATM 3130 O HOH Z1170 -10.681 8.516 49.058 3.59 3.51 O -TER 3130 HOH Z1170 -HETATM 3131 O HOH Z1171 21.819 -10.984 15.058 3.50 3.50 O -TER 3131 HOH Z1171 -HETATM 3132 O HOH Z1172 -12.181 23.516 42.058 3.50 3.50 O -TER 3132 HOH Z1172 -HETATM 3133 O HOH Z1173 17.819 10.516 30.058 4.10 3.50 O -TER 3133 HOH Z1173 -HETATM 3134 O HOH Z1174 26.319 -3.984 10.558 3.50 3.50 O -TER 3134 HOH Z1174 -HETATM 3135 O HOH Z1175 4.319 2.016 -6.442 3.50 3.50 O -TER 3135 HOH Z1175 -HETATM 3136 O HOH Z1176 16.319 -0.484 -3.942 3.49 3.49 O -TER 3136 HOH Z1176 -HETATM 3137 O HOH Z1177 24.319 4.016 5.058 3.48 3.48 O -TER 3137 HOH Z1177 -HETATM 3138 O HOH Z1178 16.319 -20.984 23.558 3.48 3.48 O -TER 3138 HOH Z1178 -HETATM 3139 O HOH Z1179 -7.681 5.016 9.058 3.48 3.48 O -TER 3139 HOH Z1179 -HETATM 3140 O HOH Z1180 23.819 19.516 16.558 4.39 3.47 O -TER 3140 HOH Z1180 -HETATM 3141 O HOH Z1181 9.819 -18.984 15.558 3.47 3.47 O -TER 3141 HOH Z1181 -HETATM 3142 O HOH Z1182 27.819 -20.484 16.058 3.62 3.47 O -TER 3142 HOH Z1182 -HETATM 3143 O HOH Z1183 15.319 15.016 7.558 3.47 3.47 O -TER 3143 HOH Z1183 -HETATM 3144 O HOH Z1184 4.319 37.516 25.058 3.46 3.46 O -TER 3144 HOH Z1184 -HETATM 3145 O HOH Z1185 11.319 16.516 41.558 3.46 3.46 O -TER 3145 HOH Z1185 -HETATM 3146 O HOH Z1186 -4.181 24.516 38.558 3.46 3.46 O -TER 3146 HOH Z1186 -HETATM 3147 O HOH Z1187 -8.181 36.016 26.058 3.45 3.45 O -TER 3147 HOH Z1187 -HETATM 3148 O HOH Z1188 -10.681 31.516 27.058 3.45 3.45 O -TER 3148 HOH Z1188 -HETATM 3149 O HOH Z1189 6.319 -7.984 -1.442 3.45 3.45 O -TER 3149 HOH Z1189 -HETATM 3150 O HOH Z1190 24.319 9.516 16.058 3.44 3.44 O -TER 3150 HOH Z1190 -HETATM 3151 O HOH Z1191 18.319 16.016 32.558 3.44 3.44 O -TER 3151 HOH Z1191 -HETATM 3152 O HOH Z1192 -1.681 2.016 -2.442 3.44 3.44 O -TER 3152 HOH Z1192 -HETATM 3153 O HOH Z1193 -2.681 -14.484 4.058 3.44 3.44 O -TER 3153 HOH Z1193 -HETATM 3154 O HOH Z1194 0.319 37.016 19.058 3.44 3.44 O -TER 3154 HOH Z1194 -HETATM 3155 O HOH Z1195 -1.681 7.016 10.558 4.23 3.44 O -TER 3155 HOH Z1195 -HETATM 3156 O HOH Z1196 17.319 14.516 1.058 3.44 3.44 O -TER 3156 HOH Z1196 -HETATM 3157 O HOH Z1197 1.819 31.516 31.558 3.44 3.44 O -TER 3157 HOH Z1197 -HETATM 3158 O HOH Z1198 19.319 -2.484 -3.942 3.43 3.43 O -TER 3158 HOH Z1198 -HETATM 3159 O HOH Z1199 -19.181 3.516 21.058 3.43 3.43 O -TER 3159 HOH Z1199 -HETATM 3160 O HOH Z1200 -5.181 28.516 8.058 3.43 3.43 O -TER 3160 HOH Z1200 -HETATM 3161 O HOH Z1201 2.319 -14.484 16.058 4.33 3.43 O -TER 3161 HOH Z1201 -HETATM 3162 O HOH Z1202 -18.181 7.516 22.558 3.43 3.43 O -TER 3162 HOH Z1202 -HETATM 3163 O HOH Z1203 -2.181 9.016 5.058 3.42 3.42 O -TER 3163 HOH Z1203 -HETATM 3164 O HOH Z1204 12.319 14.516 -4.442 3.42 3.42 O -TER 3164 HOH Z1204 -HETATM 3165 O HOH Z1205 -8.681 11.516 41.058 3.63 3.41 O -TER 3165 HOH Z1205 -HETATM 3166 O HOH Z1206 2.819 25.516 40.558 3.41 3.41 O -TER 3166 HOH Z1206 -HETATM 3167 O HOH Z1207 -3.681 6.516 -0.942 3.41 3.41 O -TER 3167 HOH Z1207 -HETATM 3168 O HOH Z1208 -15.181 30.516 24.058 3.40 3.40 O -TER 3168 HOH Z1208 -HETATM 3169 O HOH Z1209 14.319 21.516 28.558 3.40 3.40 O -TER 3169 HOH Z1209 -HETATM 3170 O HOH Z1210 -3.181 38.516 17.558 3.38 3.38 O -TER 3170 HOH Z1210 -HETATM 3171 O HOH Z1211 20.819 -17.484 22.058 3.99 3.38 O -TER 3171 HOH Z1211 -HETATM 3172 O HOH Z1212 17.819 -6.984 -1.942 3.38 3.38 O -TER 3172 HOH Z1212 -HETATM 3173 O HOH Z1213 21.319 -0.484 -3.442 3.38 3.38 O -TER 3173 HOH Z1213 -HETATM 3174 O HOH Z1214 8.819 -0.484 -12.442 3.36 3.36 O -TER 3174 HOH Z1214 -HETATM 3175 O HOH Z1215 -1.181 16.016 46.558 3.36 3.36 O -TER 3175 HOH Z1215 -HETATM 3176 O HOH Z1216 -16.181 20.516 9.058 3.36 3.36 O -TER 3176 HOH Z1216 -HETATM 3177 O HOH Z1217 15.319 -6.984 -3.942 3.35 3.35 O -TER 3177 HOH Z1217 -HETATM 3178 O HOH Z1218 7.319 7.016 -6.942 3.35 3.35 O -TER 3178 HOH Z1218 -HETATM 3179 O HOH Z1219 -4.181 6.516 6.058 3.36 3.34 O -TER 3179 HOH Z1219 -HETATM 3180 O HOH Z1220 -14.181 25.016 25.558 3.86 3.33 O -TER 3180 HOH Z1220 -HETATM 3181 O HOH Z1221 3.319 34.016 32.558 3.33 3.33 O -TER 3181 HOH Z1221 -HETATM 3182 O HOH Z1222 -2.181 -11.984 -0.442 3.33 3.33 O -TER 3182 HOH Z1222 -HETATM 3183 O HOH Z1223 11.319 29.516 3.558 3.40 3.33 O -TER 3183 HOH Z1223 -HETATM 3184 O HOH Z1224 -18.181 21.016 10.558 3.33 3.33 O -TER 3184 HOH Z1224 -HETATM 3185 O HOH Z1225 5.819 11.016 -1.942 3.32 3.32 O -TER 3185 HOH Z1225 -HETATM 3186 O HOH Z1226 22.319 -14.484 10.058 3.32 3.32 O -TER 3186 HOH Z1226 -HETATM 3187 O HOH Z1227 7.319 39.016 15.558 3.59 3.32 O -TER 3187 HOH Z1227 -HETATM 3188 O HOH Z1228 -3.181 -9.984 11.058 3.81 3.31 O -TER 3188 HOH Z1228 -HETATM 3189 O HOH Z1229 18.319 4.016 -3.942 3.31 3.31 O -TER 3189 HOH Z1229 -HETATM 3190 O HOH Z1230 25.319 3.516 12.058 3.31 3.31 O -TER 3190 HOH Z1230 -HETATM 3191 O HOH Z1231 -8.181 -3.984 18.058 3.31 3.31 O -TER 3191 HOH Z1231 -HETATM 3192 O HOH Z1232 10.819 -14.484 21.058 3.30 3.30 O -TER 3192 HOH Z1232 -HETATM 3193 O HOH Z1233 -3.681 11.016 11.058 3.30 3.30 O -TER 3193 HOH Z1233 -HETATM 3194 O HOH Z1234 -13.681 12.016 10.058 3.30 3.30 O -TER 3194 HOH Z1234 -HETATM 3195 O HOH Z1235 8.319 7.016 43.058 3.29 3.29 O -TER 3195 HOH Z1235 -HETATM 3196 O HOH Z1236 9.819 36.516 24.558 3.29 3.29 O -TER 3196 HOH Z1236 -HETATM 3197 O HOH Z1237 0.819 13.516 48.058 3.29 3.29 O -TER 3197 HOH Z1237 -HETATM 3198 O HOH Z1238 5.819 1.016 -12.442 3.29 3.29 O -TER 3198 HOH Z1238 -HETATM 3199 O HOH Z1239 11.319 14.516 41.558 3.44 3.29 O -TER 3199 HOH Z1239 -HETATM 3200 O HOH Z1240 -15.181 29.516 13.058 3.74 3.28 O -TER 3200 HOH Z1240 -HETATM 3201 O HOH Z1241 -13.681 28.516 17.558 3.73 3.28 O -TER 3201 HOH Z1241 -HETATM 3202 O HOH Z1242 -13.681 21.016 9.558 3.28 3.28 O -TER 3202 HOH Z1242 -HETATM 3203 O HOH Z1243 -15.681 22.516 39.058 3.84 3.27 O -TER 3203 HOH Z1243 -HETATM 3204 O HOH Z1244 -3.181 10.016 -0.942 3.27 3.27 O -TER 3204 HOH Z1244 -HETATM 3205 O HOH Z1245 23.819 -18.484 13.558 3.27 3.27 O -TER 3205 HOH Z1245 -HETATM 3206 O HOH Z1246 6.319 31.516 5.558 3.27 3.27 O -TER 3206 HOH Z1246 -HETATM 3207 O HOH Z1247 -4.681 2.016 1.058 3.27 3.27 O -TER 3207 HOH Z1247 -HETATM 3208 O HOH Z1248 -3.681 19.016 9.558 3.27 3.27 O -TER 3208 HOH Z1248 -HETATM 3209 O HOH Z1249 -17.181 0.516 33.058 3.26 3.26 O -TER 3209 HOH Z1249 -HETATM 3210 O HOH Z1250 15.819 29.516 5.058 3.26 3.26 O -TER 3210 HOH Z1250 -HETATM 3211 O HOH Z1251 15.319 -0.484 -7.442 3.27 3.26 O -TER 3211 HOH Z1251 -HETATM 3212 O HOH Z1252 24.319 10.016 18.558 3.25 3.25 O -TER 3212 HOH Z1252 -HETATM 3213 O HOH Z1253 4.819 37.516 28.058 3.24 3.24 O -TER 3213 HOH Z1253 -HETATM 3214 O HOH Z1254 15.319 9.516 -10.942 3.24 3.24 O -TER 3214 HOH Z1254 -HETATM 3215 O HOH Z1255 -14.681 33.016 15.558 3.24 3.24 O -TER 3215 HOH Z1255 -HETATM 3216 O HOH Z1256 -9.181 0.516 49.058 3.24 3.24 O -TER 3216 HOH Z1256 -HETATM 3217 O HOH Z1257 21.819 -4.984 2.058 3.24 3.24 O -TER 3217 HOH Z1257 -HETATM 3218 O HOH Z1258 3.319 25.016 37.058 3.24 3.24 O -TER 3218 HOH Z1258 -HETATM 3219 O HOH Z1259 -18.181 17.016 15.058 3.23 3.23 O -TER 3219 HOH Z1259 -HETATM 3220 O HOH Z1260 -0.681 29.016 32.058 3.22 3.22 O -TER 3220 HOH Z1260 -HETATM 3221 O HOH Z1261 -2.681 20.016 4.558 3.22 3.22 O -TER 3221 HOH Z1261 -HETATM 3222 O HOH Z1262 22.819 -19.984 19.558 3.22 3.22 O -TER 3222 HOH Z1262 -HETATM 3223 O HOH Z1263 -13.681 3.516 16.058 3.22 3.22 O -TER 3223 HOH Z1263 -HETATM 3224 O HOH Z1264 24.319 5.516 15.058 3.22 3.22 O -TER 3224 HOH Z1264 -HETATM 3225 O HOH Z1265 15.319 13.516 -5.942 3.22 3.22 O -TER 3225 HOH Z1265 -HETATM 3226 O HOH Z1266 -10.181 6.016 11.558 3.20 3.20 O -TER 3226 HOH Z1266 -HETATM 3227 O HOH Z1267 -9.681 3.516 49.558 3.27 3.19 O -TER 3227 HOH Z1267 -HETATM 3228 O HOH Z1268 24.319 1.016 2.558 3.19 3.19 O -TER 3228 HOH Z1268 -HETATM 3229 O HOH Z1269 25.319 -2.484 5.558 3.19 3.19 O -TER 3229 HOH Z1269 -HETATM 3230 O HOH Z1270 -13.181 23.016 33.558 3.19 3.19 O -TER 3230 HOH Z1270 -HETATM 3231 O HOH Z1271 4.819 28.516 1.058 3.18 3.18 O -TER 3231 HOH Z1271 -HETATM 3232 O HOH Z1272 3.319 16.516 45.058 3.17 3.17 O -TER 3232 HOH Z1272 -HETATM 3233 O HOH Z1273 16.319 -19.484 11.558 3.17 3.17 O -TER 3233 HOH Z1273 -HETATM 3234 O HOH Z1274 16.819 -19.484 1.058 3.19 3.17 O -TER 3234 HOH Z1274 -HETATM 3235 O HOH Z1275 19.319 16.516 9.558 3.16 3.16 O -TER 3235 HOH Z1275 -HETATM 3236 O HOH Z1276 -6.681 20.016 7.058 3.16 3.16 O -TER 3236 HOH Z1276 -HETATM 3237 O HOH Z1277 -16.181 23.516 16.558 4.00 3.16 O -TER 3237 HOH Z1277 -HETATM 3238 O HOH Z1278 18.319 10.516 3.058 3.65 3.16 O -TER 3238 HOH Z1278 -HETATM 3239 O HOH Z1279 -12.681 7.016 14.558 3.16 3.16 O -TER 3239 HOH Z1279 -HETATM 3240 O HOH Z1280 20.319 -18.484 27.058 3.56 3.15 O -TER 3240 HOH Z1280 -HETATM 3241 O HOH Z1281 -1.181 22.516 40.058 3.15 3.15 O -TER 3241 HOH Z1281 -HETATM 3242 O HOH Z1282 -14.181 -1.484 32.558 3.15 3.15 O -TER 3242 HOH Z1282 -HETATM 3243 O HOH Z1283 -9.181 12.016 48.558 3.14 3.14 O -TER 3243 HOH Z1283 -HETATM 3244 O HOH Z1284 16.319 -13.484 23.058 3.14 3.14 O -TER 3244 HOH Z1284 -HETATM 3245 O HOH Z1285 -3.181 11.516 50.558 3.13 3.13 O -TER 3245 HOH Z1285 -HETATM 3246 O HOH Z1286 23.319 27.516 22.558 3.12 3.12 O -TER 3246 HOH Z1286 -HETATM 3247 O HOH Z1287 16.819 17.516 32.558 3.39 3.12 O -TER 3247 HOH Z1287 -HETATM 3248 O HOH Z1288 -16.181 19.016 41.058 3.66 3.12 O -TER 3248 HOH Z1288 -HETATM 3249 O HOH Z1289 -5.181 26.016 36.558 3.12 3.12 O -TER 3249 HOH Z1289 -HETATM 3250 O HOH Z1290 -3.181 14.516 47.058 3.40 3.12 O -TER 3250 HOH Z1290 -HETATM 3251 O HOH Z1291 -4.681 23.516 8.058 3.12 3.12 O -TER 3251 HOH Z1291 -HETATM 3252 O HOH Z1292 -13.681 1.016 39.558 3.47 3.11 O -TER 3252 HOH Z1292 -HETATM 3253 O HOH Z1293 -1.681 14.016 1.058 3.11 3.11 O -TER 3253 HOH Z1293 -HETATM 3254 O HOH Z1294 -9.681 28.516 6.058 3.51 3.11 O -TER 3254 HOH Z1294 -HETATM 3255 O HOH Z1295 11.319 -7.484 -5.942 3.11 3.11 O -TER 3255 HOH Z1295 -HETATM 3256 O HOH Z1296 13.319 34.016 11.058 3.11 3.11 O -TER 3256 HOH Z1296 -HETATM 3257 O HOH Z1297 -16.181 -0.984 21.058 3.43 3.10 O -TER 3257 HOH Z1297 -HETATM 3258 O HOH Z1298 7.319 36.516 18.558 3.10 3.10 O -TER 3258 HOH Z1298 -HETATM 3259 O HOH Z1299 8.319 -15.984 19.058 3.10 3.10 O -TER 3259 HOH Z1299 -HETATM 3260 O HOH Z1300 3.319 -6.984 30.558 3.10 3.10 O -TER 3260 HOH Z1300 -HETATM 3261 O HOH Z1301 -14.681 17.016 40.558 3.09 3.09 O -TER 3261 HOH Z1301 -HETATM 3262 O HOH Z1302 14.319 -20.484 22.058 3.09 3.09 O -TER 3262 HOH Z1302 -HETATM 3263 O HOH Z1303 17.819 5.016 -7.942 3.08 3.08 O -TER 3263 HOH Z1303 -HETATM 3264 O HOH Z1304 -8.681 8.516 51.058 3.08 3.08 O -TER 3264 HOH Z1304 -HETATM 3265 O HOH Z1305 -6.181 0.016 9.058 3.08 3.08 O -TER 3265 HOH Z1305 -HETATM 3266 O HOH Z1306 22.819 9.516 8.558 3.07 3.07 O -TER 3266 HOH Z1306 -HETATM 3267 O HOH Z1307 -8.181 33.516 27.558 3.07 3.07 O -TER 3267 HOH Z1307 -HETATM 3268 O HOH Z1308 6.319 12.516 4.558 3.06 3.06 O -TER 3268 HOH Z1308 -HETATM 3269 O HOH Z1309 19.319 -12.984 21.558 3.06 3.06 O -TER 3269 HOH Z1309 -HETATM 3270 O HOH Z1310 11.819 35.016 28.558 3.06 3.06 O -TER 3270 HOH Z1310 -HETATM 3271 O HOH Z1311 0.819 8.516 50.058 3.05 3.05 O -TER 3271 HOH Z1311 -HETATM 3272 O HOH Z1312 -10.181 -2.984 15.558 3.05 3.05 O -TER 3272 HOH Z1312 -HETATM 3273 O HOH Z1313 -5.181 -1.484 3.558 3.71 3.05 O -TER 3273 HOH Z1313 -HETATM 3274 O HOH Z1314 10.819 12.016 -7.942 3.04 3.04 O -TER 3274 HOH Z1314 -HETATM 3275 O HOH Z1315 11.819 15.516 -1.442 3.04 3.04 O -TER 3275 HOH Z1315 -HETATM 3276 O HOH Z1316 14.819 20.016 34.058 3.03 3.03 O -TER 3276 HOH Z1316 -HETATM 3277 O HOH Z1317 20.319 -12.484 1.558 4.64 3.03 O -TER 3277 HOH Z1317 -HETATM 3278 O HOH Z1318 19.819 -22.984 20.558 3.03 3.03 O -TER 3278 HOH Z1318 -HETATM 3279 O HOH Z1319 -21.681 16.516 21.558 3.18 3.03 O -TER 3279 HOH Z1319 -HETATM 3280 O HOH Z1320 -17.181 18.016 25.058 3.03 3.03 O -TER 3280 HOH Z1320 -HETATM 3281 O HOH Z1321 17.819 28.016 5.558 3.02 3.02 O -TER 3281 HOH Z1321 -HETATM 3282 O HOH Z1322 -11.181 37.516 17.558 3.02 3.02 O -TER 3282 HOH Z1322 -HETATM 3283 O HOH Z1323 7.319 15.516 2.558 3.02 3.02 O -TER 3283 HOH Z1323 -HETATM 3284 O HOH Z1324 22.319 1.016 25.558 3.01 3.01 O -TER 3284 HOH Z1324 -HETATM 3285 O HOH Z1325 12.819 33.016 23.558 3.01 3.01 O -TER 3285 HOH Z1325 -HETATM 3286 O HOH Z1326 3.819 -16.984 12.558 3.01 3.01 O -TER 3286 HOH Z1326 -HETATM 3287 O HOH Z1327 -17.681 28.016 11.058 3.01 3.01 O -TER 3287 HOH Z1327 -HETATM 3288 O HOH Z1328 23.819 -14.984 14.558 3.00 3.00 O -TER 3288 HOH Z1328 -HETATM 3289 O HOH Z1329 -15.181 20.516 19.558 3.50 3.00 O -TER 3289 HOH Z1329 -HETATM 3290 O HOH Z1330 2.819 -10.984 -0.442 3.00 3.00 O -TER 3290 HOH Z1330 -HETATM 3291 O HOH Z1331 23.819 12.016 15.058 2.99 2.99 O -TER 3291 HOH Z1331 -HETATM 3292 O HOH Z1332 -10.681 7.516 44.058 2.99 2.99 O -TER 3292 HOH Z1332 -HETATM 3293 O HOH Z1333 17.319 -14.484 -0.942 2.99 2.99 O -TER 3293 HOH Z1333 -HETATM 3294 O HOH Z1334 4.819 34.516 9.058 2.99 2.99 O -TER 3294 HOH Z1334 -HETATM 3295 O HOH Z1335 19.819 7.516 -3.442 3.08 2.98 O -TER 3295 HOH Z1335 -HETATM 3296 O HOH Z1336 22.819 -14.484 5.558 3.71 2.98 O -TER 3296 HOH Z1336 -HETATM 3297 O HOH Z1337 6.819 -6.984 -4.442 2.98 2.98 O -TER 3297 HOH Z1337 -HETATM 3298 O HOH Z1338 -6.681 38.016 13.558 2.97 2.97 O -TER 3298 HOH Z1338 -HETATM 3299 O HOH Z1339 0.319 26.516 4.058 2.97 2.97 O -TER 3299 HOH Z1339 -HETATM 3300 O HOH Z1340 16.819 14.016 -2.942 2.97 2.97 O -TER 3300 HOH Z1340 -HETATM 3301 O HOH Z1341 -12.181 -2.984 36.558 2.97 2.97 O -TER 3301 HOH Z1341 -HETATM 3302 O HOH Z1342 8.819 37.016 12.058 2.97 2.97 O -TER 3302 HOH Z1342 -HETATM 3303 O HOH Z1343 18.819 0.516 -5.442 2.97 2.97 O -TER 3303 HOH Z1343 -HETATM 3304 O HOH Z1344 -3.181 -4.984 -0.442 2.96 2.96 O -TER 3304 HOH Z1344 -HETATM 3305 O HOH Z1345 -8.181 3.016 41.058 2.95 2.95 O -TER 3305 HOH Z1345 -HETATM 3306 O HOH Z1346 12.319 10.016 38.558 2.95 2.95 O -TER 3306 HOH Z1346 -HETATM 3307 O HOH Z1347 8.819 -2.484 30.058 2.95 2.95 O -TER 3307 HOH Z1347 -HETATM 3308 O HOH Z1348 13.819 32.516 14.058 3.49 2.94 O -TER 3308 HOH Z1348 -HETATM 3309 O HOH Z1349 27.819 28.516 16.558 2.94 2.94 O -TER 3309 HOH Z1349 -HETATM 3310 O HOH Z1350 6.819 11.516 44.058 3.96 2.94 O -TER 3310 HOH Z1350 -HETATM 3311 O HOH Z1351 -15.181 10.516 18.558 2.94 2.94 O -TER 3311 HOH Z1351 -HETATM 3312 O HOH Z1352 16.819 28.016 26.058 2.94 2.94 O -TER 3312 HOH Z1352 -HETATM 3313 O HOH Z1353 13.819 -2.484 26.058 2.93 2.93 O -TER 3313 HOH Z1353 -HETATM 3314 O HOH Z1354 -10.681 4.016 14.058 3.49 2.93 O -TER 3314 HOH Z1354 -HETATM 3315 O HOH Z1355 9.819 3.516 -14.942 2.93 2.93 O -TER 3315 HOH Z1355 -HETATM 3316 O HOH Z1356 -14.181 14.516 16.558 6.10 2.93 O -TER 3316 HOH Z1356 -HETATM 3317 O HOH Z1357 -16.181 29.016 8.058 2.93 2.93 O -TER 3317 HOH Z1357 -HETATM 3318 O HOH Z1358 10.819 35.016 21.558 2.93 2.93 O -TER 3318 HOH Z1358 -HETATM 3319 O HOH Z1359 -3.181 14.016 3.058 2.92 2.92 O -TER 3319 HOH Z1359 -HETATM 3320 O HOH Z1360 -12.681 15.016 42.058 2.92 2.92 O -TER 3320 HOH Z1360 -HETATM 3321 O HOH Z1361 -15.681 34.516 21.558 3.11 2.92 O -TER 3321 HOH Z1361 -HETATM 3322 O HOH Z1362 13.819 -13.984 1.558 3.02 2.92 O -TER 3322 HOH Z1362 -HETATM 3323 O HOH Z1363 1.819 16.516 0.558 2.91 2.91 O -TER 3323 HOH Z1363 -HETATM 3324 O HOH Z1364 12.819 8.516 -11.442 2.91 2.91 O -TER 3324 HOH Z1364 -HETATM 3325 O HOH Z1365 -8.181 -0.984 13.058 2.91 2.91 O -TER 3325 HOH Z1365 -HETATM 3326 O HOH Z1366 10.819 24.016 35.058 2.90 2.90 O -TER 3326 HOH Z1366 -HETATM 3327 O HOH Z1367 6.319 15.016 45.058 2.90 2.90 O -TER 3327 HOH Z1367 -HETATM 3328 O HOH Z1368 23.819 1.016 15.058 3.80 2.90 O -TER 3328 HOH Z1368 -HETATM 3329 O HOH Z1369 4.819 36.016 32.558 2.90 2.90 O -TER 3329 HOH Z1369 -HETATM 3330 O HOH Z1370 20.819 28.016 25.058 2.90 2.90 O -TER 3330 HOH Z1370 -HETATM 3331 O HOH Z1371 1.819 3.016 45.558 2.89 2.89 O -TER 3331 HOH Z1371 -HETATM 3332 O HOH Z1372 1.319 -13.984 19.058 2.89 2.89 O -TER 3332 HOH Z1372 -HETATM 3333 O HOH Z1373 -3.681 9.516 52.058 2.89 2.89 O -TER 3333 HOH Z1373 -HETATM 3334 O HOH Z1374 13.819 -17.484 4.558 2.88 2.88 O -TER 3334 HOH Z1374 -HETATM 3335 O HOH Z1375 17.319 8.516 -12.442 2.88 2.88 O -TER 3335 HOH Z1375 -HETATM 3336 O HOH Z1376 -4.181 39.516 14.558 2.88 2.88 O -TER 3336 HOH Z1376 -HETATM 3337 O HOH Z1377 -0.681 -16.484 1.558 2.88 2.88 O -TER 3337 HOH Z1377 -HETATM 3338 O HOH Z1378 18.819 13.516 14.058 3.90 2.88 O -TER 3338 HOH Z1378 -HETATM 3339 O HOH Z1379 17.319 -22.984 21.558 2.87 2.87 O -TER 3339 HOH Z1379 -HETATM 3340 O HOH Z1380 22.819 31.016 19.558 3.15 2.86 O -TER 3340 HOH Z1380 -HETATM 3341 O HOH Z1381 14.319 9.016 33.558 2.86 2.86 O -TER 3341 HOH Z1381 -HETATM 3342 O HOH Z1382 13.819 28.016 1.058 2.86 2.86 O -TER 3342 HOH Z1382 -HETATM 3343 O HOH Z1383 25.819 25.516 11.058 2.86 2.86 O -TER 3343 HOH Z1383 -HETATM 3344 O HOH Z1384 8.819 37.016 16.558 2.85 2.85 O -TER 3344 HOH Z1384 -HETATM 3345 O HOH Z1385 -2.681 9.516 -3.942 2.85 2.85 O -TER 3345 HOH Z1385 -HETATM 3346 O HOH Z1386 -6.181 17.016 11.058 2.89 2.85 O -TER 3346 HOH Z1386 -HETATM 3347 O HOH Z1387 -14.681 -0.984 37.558 2.85 2.85 O -TER 3347 HOH Z1387 -HETATM 3348 O HOH Z1388 8.819 -17.984 6.558 2.92 2.85 O -TER 3348 HOH Z1388 -HETATM 3349 O HOH Z1389 -21.181 2.516 28.058 2.86 2.85 O -TER 3349 HOH Z1389 -HETATM 3350 O HOH Z1390 0.319 -11.984 -1.442 2.84 2.84 O -TER 3350 HOH Z1390 -HETATM 3351 O HOH Z1391 -7.681 -9.484 8.058 2.92 2.84 O -TER 3351 HOH Z1391 -HETATM 3352 O HOH Z1392 5.819 5.016 42.558 2.84 2.84 O -TER 3352 HOH Z1392 -HETATM 3353 O HOH Z1393 -3.181 -10.984 19.558 2.84 2.84 O -TER 3353 HOH Z1393 -HETATM 3354 O HOH Z1394 -2.681 -14.984 0.058 2.84 2.84 O -TER 3354 HOH Z1394 -HETATM 3355 O HOH Z1395 -12.181 20.516 44.058 2.83 2.83 O -TER 3355 HOH Z1395 -HETATM 3356 O HOH Z1396 17.319 -18.984 26.058 3.20 2.83 O -TER 3356 HOH Z1396 -HETATM 3357 O HOH Z1397 12.819 33.016 20.558 2.83 2.83 O -TER 3357 HOH Z1397 -HETATM 3358 O HOH Z1398 -13.181 16.516 9.058 2.83 2.83 O -TER 3358 HOH Z1398 -HETATM 3359 O HOH Z1399 24.319 10.016 10.558 2.83 2.83 O -TER 3359 HOH Z1399 -HETATM 3360 O HOH Z1400 7.819 1.016 -14.942 2.83 2.83 O -TER 3360 HOH Z1400 -HETATM 3361 O HOH Z1401 -18.181 7.516 29.058 2.82 2.82 O -TER 3361 HOH Z1401 -HETATM 3362 O HOH Z1402 26.319 27.516 21.058 2.82 2.82 O -TER 3362 HOH Z1402 -HETATM 3363 O HOH Z1403 7.819 13.516 -3.442 2.82 2.82 O -TER 3363 HOH Z1403 -HETATM 3364 O HOH Z1404 -2.181 1.016 0.558 2.92 2.82 O -TER 3364 HOH Z1404 -HETATM 3365 O HOH Z1405 -2.681 18.016 2.058 2.82 2.82 O -TER 3365 HOH Z1405 -HETATM 3366 O HOH Z1406 -7.181 10.516 51.058 2.82 2.82 O -TER 3366 HOH Z1406 -HETATM 3367 O HOH Z1407 8.319 21.516 0.058 3.23 2.81 O -TER 3367 HOH Z1407 -HETATM 3368 O HOH Z1408 2.319 2.516 39.558 2.83 2.81 O -TER 3368 HOH Z1408 -HETATM 3369 O HOH Z1409 -10.681 34.516 12.058 2.81 2.81 O -TER 3369 HOH Z1409 -HETATM 3370 O HOH Z1410 19.319 15.016 31.058 3.42 2.81 O -TER 3370 HOH Z1410 -HETATM 3371 O HOH Z1411 27.819 -17.984 19.058 2.93 2.81 O -TER 3371 HOH Z1411 -HETATM 3372 O HOH Z1412 -3.681 -8.484 28.058 2.81 2.81 O -TER 3372 HOH Z1412 -HETATM 3373 O HOH Z1413 8.319 35.016 33.058 2.80 2.80 O -TER 3373 HOH Z1413 -HETATM 3374 O HOH Z1414 -11.181 -5.484 24.558 2.84 2.80 O -TER 3374 HOH Z1414 -HETATM 3375 O HOH Z1415 -4.181 36.016 12.558 3.09 2.80 O -TER 3375 HOH Z1415 -HETATM 3376 O HOH Z1416 15.819 2.016 30.558 2.80 2.80 O -TER 3376 HOH Z1416 -HETATM 3377 O HOH Z1417 8.319 6.016 36.558 2.80 2.80 O -TER 3377 HOH Z1417 -HETATM 3378 O HOH Z1418 13.319 10.516 -8.942 3.26 2.80 O -TER 3378 HOH Z1418 -HETATM 3379 O HOH Z1419 -5.181 12.516 43.058 3.92 2.80 O -TER 3379 HOH Z1419 -HETATM 3380 O HOH Z1420 -11.181 10.016 47.058 2.79 2.79 O -TER 3380 HOH Z1420 -HETATM 3381 O HOH Z1421 -6.681 -4.484 15.558 2.79 2.79 O -TER 3381 HOH Z1421 -HETATM 3382 O HOH Z1422 4.819 4.516 -11.442 2.79 2.79 O -TER 3382 HOH Z1422 -HETATM 3383 O HOH Z1423 27.319 -20.484 18.558 2.91 2.79 O -TER 3383 HOH Z1423 -HETATM 3384 O HOH Z1424 2.819 12.016 4.558 2.77 2.77 O -TER 3384 HOH Z1424 -HETATM 3385 O HOH Z1425 -4.181 6.516 51.558 2.91 2.77 O -TER 3385 HOH Z1425 -HETATM 3386 O HOH Z1426 -5.681 -3.984 35.058 2.77 2.77 O -TER 3386 HOH Z1426 -HETATM 3387 O HOH Z1427 19.319 -20.484 0.058 2.78 2.77 O -TER 3387 HOH Z1427 -HETATM 3388 O HOH Z1428 22.819 -14.984 19.558 3.64 2.77 O -TER 3388 HOH Z1428 -HETATM 3389 O HOH Z1429 -17.181 8.516 20.058 2.77 2.77 O -TER 3389 HOH Z1429 -HETATM 3390 O HOH Z1430 -0.681 10.516 51.058 2.77 2.77 O -TER 3390 HOH Z1430 -HETATM 3391 O HOH Z1431 16.319 25.516 1.058 2.77 2.77 O -TER 3391 HOH Z1431 -HETATM 3392 O HOH Z1432 13.819 -12.984 23.058 2.76 2.76 O -TER 3392 HOH Z1432 -HETATM 3393 O HOH Z1433 -3.681 -10.984 17.058 2.76 2.76 O -TER 3393 HOH Z1433 -HETATM 3394 O HOH Z1434 -2.681 -5.484 34.058 2.76 2.76 O -TER 3394 HOH Z1434 -HETATM 3395 O HOH Z1435 18.319 28.016 3.058 2.76 2.76 O -TER 3395 HOH Z1435 -HETATM 3396 O HOH Z1436 -1.681 3.016 -5.442 2.79 2.76 O -TER 3396 HOH Z1436 -HETATM 3397 O HOH Z1437 -9.681 23.016 43.058 2.76 2.76 O -TER 3397 HOH Z1437 -HETATM 3398 O HOH Z1438 2.819 31.016 7.058 2.76 2.76 O -TER 3398 HOH Z1438 -HETATM 3399 O HOH Z1439 -8.681 17.516 44.558 2.75 2.75 O -TER 3399 HOH Z1439 -HETATM 3400 O HOH Z1440 -18.681 5.016 19.058 2.75 2.75 O -TER 3400 HOH Z1440 -HETATM 3401 O HOH Z1441 -5.681 -0.484 42.558 2.96 2.75 O -TER 3401 HOH Z1441 -HETATM 3402 O HOH Z1442 19.319 12.516 -1.442 2.74 2.74 O -TER 3402 HOH Z1442 -HETATM 3403 O HOH Z1443 5.819 -16.484 15.058 2.74 2.74 O -TER 3403 HOH Z1443 -HETATM 3404 O HOH Z1444 1.319 29.016 35.058 2.74 2.74 O -TER 3404 HOH Z1444 -HETATM 3405 O HOH Z1445 -18.181 23.516 10.558 2.74 2.74 O -TER 3405 HOH Z1445 -HETATM 3406 O HOH Z1446 19.319 6.016 -10.942 2.74 2.74 O -TER 3406 HOH Z1446 -HETATM 3407 O HOH Z1447 -2.681 1.016 44.558 3.21 2.73 O -TER 3407 HOH Z1447 -HETATM 3408 O HOH Z1448 24.319 22.516 26.058 2.73 2.73 O -TER 3408 HOH Z1448 -HETATM 3409 O HOH Z1449 3.319 38.516 17.558 2.73 2.73 O -TER 3409 HOH Z1449 -HETATM 3410 O HOH Z1450 -15.181 20.016 34.058 2.73 2.73 O -TER 3410 HOH Z1450 -HETATM 3411 O HOH Z1451 15.319 -8.484 23.058 2.73 2.73 O -TER 3411 HOH Z1451 -HETATM 3412 O HOH Z1452 18.819 8.516 -9.942 2.73 2.73 O -TER 3412 HOH Z1452 -HETATM 3413 O HOH Z1453 2.319 -14.984 7.058 2.74 2.72 O -TER 3413 HOH Z1453 -HETATM 3414 O HOH Z1454 -8.681 7.516 9.558 2.71 2.71 O -TER 3414 HOH Z1454 -HETATM 3415 O HOH Z1455 -16.181 29.016 22.058 2.71 2.71 O -TER 3415 HOH Z1455 -HETATM 3416 O HOH Z1456 17.819 -21.484 15.558 2.70 2.70 O -TER 3416 HOH Z1456 -HETATM 3417 O HOH Z1457 21.819 15.516 27.558 2.70 2.70 O -TER 3417 HOH Z1457 -HETATM 3418 O HOH Z1458 9.319 8.516 42.058 3.49 2.70 O -TER 3418 HOH Z1458 -HETATM 3419 O HOH Z1459 21.319 21.016 26.058 2.70 2.70 O -TER 3419 HOH Z1459 -HETATM 3420 O HOH Z1460 21.319 -9.484 18.058 2.69 2.69 O -TER 3420 HOH Z1460 -HETATM 3421 O HOH Z1461 -4.181 -1.484 46.558 2.69 2.69 O -TER 3421 HOH Z1461 -HETATM 3422 O HOH Z1462 -10.681 37.016 25.058 2.69 2.69 O -TER 3422 HOH Z1462 -HETATM 3423 O HOH Z1463 -19.181 -2.484 27.558 2.69 2.69 O -TER 3423 HOH Z1463 -HETATM 3424 O HOH Z1464 15.819 -16.484 0.058 2.68 2.68 O -TER 3424 HOH Z1464 -HETATM 3425 O HOH Z1465 22.319 -19.484 25.558 2.76 2.68 O -TER 3425 HOH Z1465 -HETATM 3426 O HOH Z1466 -10.681 -4.484 19.058 2.67 2.67 O -TER 3426 HOH Z1466 -HETATM 3427 O HOH Z1467 20.819 -16.484 10.058 2.90 2.67 O -TER 3427 HOH Z1467 -HETATM 3428 O HOH Z1468 -5.681 -7.484 21.558 2.67 2.67 O -TER 3428 HOH Z1468 -HETATM 3429 O HOH Z1469 12.319 0.016 31.558 2.67 2.67 O -TER 3429 HOH Z1469 -HETATM 3430 O HOH Z1470 -13.681 36.516 15.558 2.66 2.66 O -TER 3430 HOH Z1470 -HETATM 3431 O HOH Z1471 18.819 -19.484 4.058 2.67 2.66 O -TER 3431 HOH Z1471 -HETATM 3432 O HOH Z1472 -14.681 22.516 42.558 2.66 2.66 O -TER 3432 HOH Z1472 -HETATM 3433 O HOH Z1473 4.819 18.516 40.058 4.02 2.65 O -TER 3433 HOH Z1473 -HETATM 3434 O HOH Z1474 10.819 20.516 40.558 2.64 2.64 O -TER 3434 HOH Z1474 -HETATM 3435 O HOH Z1475 -11.181 -4.484 30.058 2.75 2.64 O -TER 3435 HOH Z1475 -HETATM 3436 O HOH Z1476 21.819 -2.484 -1.442 2.64 2.64 O -TER 3436 HOH Z1476 -HETATM 3437 O HOH Z1477 22.319 -6.484 14.558 2.64 2.64 O -TER 3437 HOH Z1477 -HETATM 3438 O HOH Z1478 15.319 -2.984 -5.442 2.64 2.64 O -TER 3438 HOH Z1478 -HETATM 3439 O HOH Z1479 28.819 23.016 19.558 2.64 2.64 O -TER 3439 HOH Z1479 -HETATM 3440 O HOH Z1480 -17.681 13.016 24.058 3.14 2.64 O -TER 3440 HOH Z1480 -HETATM 3441 O HOH Z1481 16.319 29.516 2.058 2.63 2.63 O -TER 3441 HOH Z1481 -HETATM 3442 O HOH Z1482 25.819 -20.484 14.558 2.63 2.63 O -TER 3442 HOH Z1482 -HETATM 3443 O HOH Z1483 6.819 8.516 45.058 2.63 2.63 O -TER 3443 HOH Z1483 -HETATM 3444 O HOH Z1484 23.819 -7.484 12.558 2.63 2.63 O -TER 3444 HOH Z1484 -HETATM 3445 O HOH Z1485 -15.681 24.016 28.058 2.62 2.62 O -TER 3445 HOH Z1485 -HETATM 3446 O HOH Z1486 18.819 6.016 30.558 2.62 2.62 O -TER 3446 HOH Z1486 -HETATM 3447 O HOH Z1487 -11.681 -2.984 39.558 2.62 2.62 O -TER 3447 HOH Z1487 -HETATM 3448 O HOH Z1488 13.319 -20.984 19.058 2.62 2.62 O -TER 3448 HOH Z1488 -HETATM 3449 O HOH Z1489 17.319 29.516 10.058 2.62 2.62 O -TER 3449 HOH Z1489 -HETATM 3450 O HOH Z1490 -21.181 14.516 19.558 2.74 2.61 O -TER 3450 HOH Z1490 -HETATM 3451 O HOH Z1491 24.319 3.516 2.558 2.61 2.61 O -TER 3451 HOH Z1491 -HETATM 3452 O HOH Z1492 13.819 -17.984 7.558 3.16 2.60 O -TER 3452 HOH Z1492 -HETATM 3453 O HOH Z1493 4.319 29.516 34.058 2.60 2.60 O -TER 3453 HOH Z1493 -HETATM 3454 O HOH Z1494 12.319 24.516 -0.942 2.60 2.60 O -TER 3454 HOH Z1494 -HETATM 3455 O HOH Z1495 -0.681 -2.984 38.058 2.59 2.59 O -TER 3455 HOH Z1495 -HETATM 3456 O HOH Z1496 12.819 11.516 41.558 2.59 2.59 O -TER 3456 HOH Z1496 -HETATM 3457 O HOH Z1497 3.819 36.016 22.558 2.92 2.58 O -TER 3457 HOH Z1497 -HETATM 3458 O HOH Z1498 14.819 23.016 3.558 2.57 2.57 O -TER 3458 HOH Z1498 -HETATM 3459 O HOH Z1499 -1.681 12.516 6.058 2.57 2.57 O -TER 3459 HOH Z1499 -HETATM 3460 O HOH Z1500 26.319 0.516 6.058 2.57 2.57 O -TER 3460 HOH Z1500 -HETATM 3461 O HOH Z1501 8.819 10.516 -5.942 3.84 2.57 O -TER 3461 HOH Z1501 -HETATM 3462 O HOH Z1502 10.319 1.016 -14.442 2.57 2.57 O -TER 3462 HOH Z1502 -HETATM 3463 O HOH Z1503 21.319 8.016 5.558 2.56 2.56 O -TER 3463 HOH Z1503 -HETATM 3464 O HOH Z1504 -20.181 -1.484 30.058 2.56 2.56 O -TER 3464 HOH Z1504 -HETATM 3465 O HOH Z1505 -7.181 21.016 3.558 2.55 2.55 O -TER 3465 HOH Z1505 -HETATM 3466 O HOH Z1506 7.819 24.016 37.058 2.55 2.55 O -TER 3466 HOH Z1506 -HETATM 3467 O HOH Z1507 14.319 2.016 32.558 2.55 2.55 O -TER 3467 HOH Z1507 -HETATM 3468 O HOH Z1508 7.319 6.016 -10.942 2.84 2.54 O -TER 3468 HOH Z1508 -HETATM 3469 O HOH Z1509 -2.681 0.516 50.558 2.54 2.54 O -TER 3469 HOH Z1509 -HETATM 3470 O HOH Z1510 11.319 30.516 31.558 2.54 2.54 O -TER 3470 HOH Z1510 -HETATM 3471 O HOH Z1511 22.819 4.516 19.558 2.79 2.54 O -TER 3471 HOH Z1511 -HETATM 3472 O HOH Z1512 25.319 20.016 24.558 2.54 2.54 O -TER 3472 HOH Z1512 -HETATM 3473 O HOH Z1513 -6.181 -10.484 5.558 2.60 2.53 O -TER 3473 HOH Z1513 -HETATM 3474 O HOH Z1514 19.819 -5.984 0.058 3.32 2.53 O -TER 3474 HOH Z1514 -HETATM 3475 O HOH Z1515 14.819 28.016 24.558 2.75 2.53 O -TER 3475 HOH Z1515 -HETATM 3476 O HOH Z1516 17.819 -17.484 5.558 2.53 2.53 O -TER 3476 HOH Z1516 -HETATM 3477 O HOH Z1517 12.819 22.516 1.558 2.52 2.52 O -TER 3477 HOH Z1517 -HETATM 3478 O HOH Z1518 -19.181 11.016 29.058 2.52 2.52 O -TER 3478 HOH Z1518 -HETATM 3479 O HOH Z1519 16.819 -19.484 9.058 2.51 2.51 O -TER 3479 HOH Z1519 -HETATM 3480 O HOH Z1520 28.319 -17.984 15.558 2.61 2.51 O -TER 3480 HOH Z1520 -HETATM 3481 O HOH Z1521 -20.181 1.016 32.058 2.50 2.50 O -TER 3481 HOH Z1521 -HETATM 3482 O HOH Z1522 25.319 -4.984 14.558 2.50 2.50 O -TER 3482 HOH Z1522 -HETATM 3483 O HOH Z1523 7.319 32.516 34.058 2.50 2.50 O -TER 3483 HOH Z1523 -HETATM 3484 O HOH Z1524 -4.681 37.516 22.558 2.50 2.50 O -TER 3484 HOH Z1524 -HETATM 3485 O HOH Z1525 12.819 -16.984 24.058 2.50 2.50 O -TER 3485 HOH Z1525 -HETATM 3486 O HOH Z1526 2.819 -5.484 33.558 2.63 2.50 O -TER 3486 HOH Z1526 -HETATM 3487 O HOH Z1527 5.819 -6.984 25.058 2.49 2.49 O -TER 3487 HOH Z1527 -HETATM 3488 O HOH Z1528 -19.681 4.016 30.558 2.50 2.49 O -TER 3488 HOH Z1528 -HETATM 3489 O HOH Z1529 18.319 19.516 6.058 2.49 2.49 O -TER 3489 HOH Z1529 -HETATM 3490 O HOH Z1530 7.319 -5.484 26.558 2.48 2.48 O -TER 3490 HOH Z1530 -HETATM 3491 O HOH Z1531 5.319 -0.984 -3.942 2.52 2.48 O -TER 3491 HOH Z1531 -HETATM 3492 O HOH Z1532 1.819 8.016 -3.442 3.20 2.47 O -TER 3492 HOH Z1532 -HETATM 3493 O HOH Z1533 -19.181 15.516 31.058 2.82 2.47 O -TER 3493 HOH Z1533 -HETATM 3494 O HOH Z1534 -20.181 5.016 23.558 2.47 2.47 O -TER 3494 HOH Z1534 -HETATM 3495 O HOH Z1535 -15.181 5.016 35.558 2.47 2.47 O -TER 3495 HOH Z1535 -HETATM 3496 O HOH Z1536 1.819 38.016 27.558 2.59 2.47 O -TER 3496 HOH Z1536 -HETATM 3497 O HOH Z1537 27.319 20.516 21.558 2.58 2.47 O -TER 3497 HOH Z1537 -HETATM 3498 O HOH Z1538 17.819 32.516 13.058 2.47 2.47 O -TER 3498 HOH Z1538 -HETATM 3499 O HOH Z1539 23.319 -10.984 17.058 2.47 2.47 O -TER 3499 HOH Z1539 -HETATM 3500 O HOH Z1540 1.819 -8.484 28.058 2.47 2.47 O -TER 3500 HOH Z1540 -HETATM 3501 O HOH Z1541 -1.181 32.016 29.558 2.46 2.46 O -TER 3501 HOH Z1541 -HETATM 3502 O HOH Z1542 19.819 -20.984 27.058 2.46 2.46 O -TER 3502 HOH Z1542 -HETATM 3503 O HOH Z1543 -5.181 19.516 43.058 3.06 2.46 O -TER 3503 HOH Z1543 -HETATM 3504 O HOH Z1544 14.319 0.016 -12.942 2.46 2.46 O -TER 3504 HOH Z1544 -HETATM 3505 O HOH Z1545 0.819 1.016 44.058 2.46 2.46 O -TER 3505 HOH Z1545 -HETATM 3506 O HOH Z1546 16.319 -0.984 -10.442 2.46 2.46 O -TER 3506 HOH Z1546 -HETATM 3507 O HOH Z1547 6.319 -17.984 6.558 2.45 2.45 O -TER 3507 HOH Z1547 -HETATM 3508 O HOH Z1548 4.319 25.516 -0.942 2.54 2.45 O -TER 3508 HOH Z1548 -HETATM 3509 O HOH Z1549 -11.181 12.516 8.558 2.45 2.45 O -TER 3509 HOH Z1549 -HETATM 3510 O HOH Z1550 -15.181 11.016 36.558 2.91 2.45 O -TER 3510 HOH Z1550 -HETATM 3511 O HOH Z1551 -7.681 4.016 52.058 2.45 2.45 O -TER 3511 HOH Z1551 -HETATM 3512 O HOH Z1552 24.819 31.016 16.058 2.44 2.44 O -TER 3512 HOH Z1552 -HETATM 3513 O HOH Z1553 17.319 11.516 -5.942 2.44 2.44 O -TER 3513 HOH Z1553 -HETATM 3514 O HOH Z1554 13.319 -2.484 -8.942 2.43 2.43 O -TER 3514 HOH Z1554 -HETATM 3515 O HOH Z1555 -6.681 30.516 6.058 2.42 2.42 O -TER 3515 HOH Z1555 -HETATM 3516 O HOH Z1556 -14.681 6.016 38.558 2.42 2.42 O -TER 3516 HOH Z1556 -HETATM 3517 O HOH Z1557 -17.681 11.516 34.558 2.42 2.42 O -TER 3517 HOH Z1557 -HETATM 3518 O HOH Z1558 15.819 33.016 17.558 2.87 2.41 O -TER 3518 HOH Z1558 -HETATM 3519 O HOH Z1559 28.319 22.516 17.058 2.41 2.41 O -TER 3519 HOH Z1559 -HETATM 3520 O HOH Z1560 22.319 -9.984 20.558 2.40 2.40 O -TER 3520 HOH Z1560 -HETATM 3521 O HOH Z1561 27.319 22.516 24.558 2.51 2.40 O -TER 3521 HOH Z1561 -HETATM 3522 O HOH Z1562 4.819 3.516 38.058 2.66 2.40 O -TER 3522 HOH Z1562 -HETATM 3523 O HOH Z1563 9.819 25.516 -1.942 2.38 2.38 O -TER 3523 HOH Z1563 -HETATM 3524 O HOH Z1564 -20.681 13.516 29.058 2.38 2.38 O -TER 3524 HOH Z1564 -HETATM 3525 O HOH Z1565 -17.181 14.016 35.558 2.37 2.37 O -TER 3525 HOH Z1565 -HETATM 3526 O HOH Z1566 5.819 38.516 18.558 2.37 2.37 O -TER 3526 HOH Z1566 -HETATM 3527 O HOH Z1567 4.819 30.516 3.558 2.37 2.37 O -TER 3527 HOH Z1567 -HETATM 3528 O HOH Z1568 23.319 11.516 23.058 2.37 2.37 O -TER 3528 HOH Z1568 -HETATM 3529 O HOH Z1569 12.319 14.016 -6.942 2.37 2.37 O -TER 3529 HOH Z1569 -HETATM 3530 O HOH Z1570 21.319 -19.984 2.058 2.37 2.37 O -TER 3530 HOH Z1570 -HETATM 3531 O HOH Z1571 -9.681 21.016 9.558 2.79 2.37 O -TER 3531 HOH Z1571 -HETATM 3532 O HOH Z1572 -21.181 0.516 26.558 2.36 2.36 O -TER 3532 HOH Z1572 -HETATM 3533 O HOH Z1573 21.319 8.016 -1.442 3.11 2.36 O -TER 3533 HOH Z1573 -HETATM 3534 O HOH Z1574 18.819 13.016 7.058 2.56 2.36 O -TER 3534 HOH Z1574 -HETATM 3535 O HOH Z1575 -5.181 -0.984 51.558 2.36 2.36 O -TER 3535 HOH Z1575 -HETATM 3536 O HOH Z1576 -15.181 36.516 17.558 2.35 2.35 O -TER 3536 HOH Z1576 -HETATM 3537 O HOH Z1577 -7.181 -1.984 47.058 2.35 2.35 O -TER 3537 HOH Z1577 -HETATM 3538 O HOH Z1578 5.319 0.516 35.558 2.35 2.35 O -TER 3538 HOH Z1578 -HETATM 3539 O HOH Z1579 -18.681 19.016 12.058 2.35 2.35 O -TER 3539 HOH Z1579 -HETATM 3540 O HOH Z1580 -21.181 16.516 17.058 2.34 2.34 O -TER 3540 HOH Z1580 -HETATM 3541 O HOH Z1581 20.819 4.516 -1.942 2.34 2.34 O -TER 3541 HOH Z1581 -HETATM 3542 O HOH Z1582 22.819 -12.484 21.558 2.34 2.34 O -TER 3542 HOH Z1582 -HETATM 3543 O HOH Z1583 -18.681 19.516 21.058 2.33 2.33 O -TER 3543 HOH Z1583 -HETATM 3544 O HOH Z1584 -7.681 -6.984 6.558 2.33 2.33 O -TER 3544 HOH Z1584 -HETATM 3545 O HOH Z1585 4.819 25.516 35.058 3.08 2.32 O -TER 3545 HOH Z1585 -HETATM 3546 O HOH Z1586 -7.181 -5.484 22.558 2.74 2.32 O -TER 3546 HOH Z1586 -HETATM 3547 O HOH Z1587 -7.181 3.016 10.558 2.32 2.32 O -TER 3547 HOH Z1587 -HETATM 3548 O HOH Z1588 -3.681 -1.984 49.558 2.32 2.32 O -TER 3548 HOH Z1588 -HETATM 3549 O HOH Z1589 -6.681 32.516 7.558 2.32 2.31 O -TER 3549 HOH Z1589 -HETATM 3550 O HOH Z1590 -18.681 -0.484 23.058 2.40 2.31 O -TER 3550 HOH Z1590 -HETATM 3551 O HOH Z1591 8.819 -8.484 -5.442 2.31 2.31 O -TER 3551 HOH Z1591 -HETATM 3552 O HOH Z1592 -21.681 0.516 29.558 2.31 2.30 O -TER 3552 HOH Z1592 -HETATM 3553 O HOH Z1593 -7.681 38.516 16.058 2.37 2.30 O -TER 3553 HOH Z1593 -HETATM 3554 O HOH Z1594 16.819 6.516 32.058 2.30 2.30 O -TER 3554 HOH Z1594 -HETATM 3555 O HOH Z1595 7.819 -8.984 22.558 2.33 2.29 O -TER 3555 HOH Z1595 -HETATM 3556 O HOH Z1596 14.819 -10.984 -1.442 2.29 2.29 O -TER 3556 HOH Z1596 -HETATM 3557 O HOH Z1597 -6.181 2.016 3.058 2.28 2.28 O -TER 3557 HOH Z1597 -HETATM 3558 O HOH Z1598 9.319 15.516 -2.442 2.53 2.28 O -TER 3558 HOH Z1598 -HETATM 3559 O HOH Z1599 24.819 -13.984 8.058 2.30 2.28 O -TER 3559 HOH Z1599 -HETATM 3560 O HOH Z1600 -1.681 13.516 10.558 2.40 2.28 O -TER 3560 HOH Z1600 -HETATM 3561 O HOH Z1601 12.319 -20.484 9.558 2.33 2.28 O -TER 3561 HOH Z1601 -HETATM 3562 O HOH Z1602 21.819 9.016 22.558 2.28 2.28 O -TER 3562 HOH Z1602 -HETATM 3563 O HOH Z1603 9.319 20.516 42.058 2.41 2.27 O -TER 3563 HOH Z1603 -HETATM 3564 O HOH Z1604 2.819 -12.984 21.058 2.26 2.26 O -TER 3564 HOH Z1604 -HETATM 3565 O HOH Z1605 -15.681 9.516 32.058 2.26 2.26 O -TER 3565 HOH Z1605 -HETATM 3566 O HOH Z1606 23.819 -3.484 3.558 2.64 2.26 O -TER 3566 HOH Z1606 -HETATM 3567 O HOH Z1607 21.319 5.016 30.058 2.26 2.26 O -TER 3567 HOH Z1607 -HETATM 3568 O HOH Z1608 -13.181 37.016 21.058 2.57 2.25 O -TER 3568 HOH Z1608 -HETATM 3569 O HOH Z1609 -11.181 5.516 40.558 2.25 2.25 O -TER 3569 HOH Z1609 -HETATM 3570 O HOH Z1610 18.819 25.516 6.558 2.41 2.25 O -TER 3570 HOH Z1610 -HETATM 3571 O HOH Z1611 0.819 -9.484 23.058 2.25 2.25 O -TER 3571 HOH Z1611 -HETATM 3572 O HOH Z1612 -15.181 15.016 11.558 2.25 2.25 O -TER 3572 HOH Z1612 -HETATM 3573 O HOH Z1613 5.319 18.016 45.058 2.24 2.24 O -TER 3573 HOH Z1613 -HETATM 3574 O HOH Z1614 -6.181 25.016 4.058 2.25 2.24 O -TER 3574 HOH Z1614 -HETATM 3575 O HOH Z1615 -3.681 6.516 -3.442 2.57 2.24 O -TER 3575 HOH Z1615 -HETATM 3576 O HOH Z1616 26.319 30.016 19.058 2.23 2.23 O -TER 3576 HOH Z1616 -HETATM 3577 O HOH Z1617 10.319 35.516 14.058 2.23 2.23 O -TER 3577 HOH Z1617 -HETATM 3578 O HOH Z1618 0.819 5.016 -5.942 2.92 2.23 O -TER 3578 HOH Z1618 -HETATM 3579 O HOH Z1619 -15.181 -0.484 18.058 2.32 2.22 O -TER 3579 HOH Z1619 -HETATM 3580 O HOH Z1620 21.819 -21.984 22.058 2.22 2.22 O -TER 3580 HOH Z1620 -HETATM 3581 O HOH Z1621 9.819 18.016 6.058 2.20 2.20 O -TER 3581 HOH Z1621 -HETATM 3582 O HOH Z1622 9.819 2.516 35.058 2.20 2.20 O -TER 3582 HOH Z1622 -HETATM 3583 O HOH Z1623 11.319 27.016 -0.442 2.20 2.20 O -TER 3583 HOH Z1623 -HETATM 3584 O HOH Z1624 3.319 -8.484 0.058 2.20 2.20 O -TER 3584 HOH Z1624 -HETATM 3585 O HOH Z1625 22.319 12.016 9.058 2.19 2.19 O -TER 3585 HOH Z1625 -HETATM 3586 O HOH Z1626 4.819 23.516 40.058 2.19 2.19 O -TER 3586 HOH Z1626 -HETATM 3587 O HOH Z1627 23.819 -21.984 18.058 2.20 2.19 O -TER 3587 HOH Z1627 -HETATM 3588 O HOH Z1628 17.319 22.516 4.558 2.18 2.18 O -TER 3588 HOH Z1628 -HETATM 3589 O HOH Z1629 -16.681 4.516 17.558 2.18 2.18 O -TER 3589 HOH Z1629 -HETATM 3590 O HOH Z1630 1.319 6.016 49.558 2.18 2.18 O -TER 3590 HOH Z1630 -HETATM 3591 O HOH Z1631 9.819 36.516 28.058 2.23 2.17 O -TER 3591 HOH Z1631 -HETATM 3592 O HOH Z1632 -15.181 32.516 18.058 2.62 2.16 O -TER 3592 HOH Z1632 -HETATM 3593 O HOH Z1633 7.319 3.516 -14.942 2.39 2.16 O -TER 3593 HOH Z1633 -HETATM 3594 O HOH Z1634 14.319 7.516 -14.442 2.15 2.15 O -TER 3594 HOH Z1634 -HETATM 3595 O HOH Z1635 24.319 13.016 18.058 2.15 2.15 O -TER 3595 HOH Z1635 -HETATM 3596 O HOH Z1636 -1.681 0.016 48.558 2.17 2.15 O -TER 3596 HOH Z1636 -HETATM 3597 O HOH Z1637 -1.181 28.016 35.558 2.15 2.15 O -TER 3597 HOH Z1637 -HETATM 3598 O HOH Z1638 3.819 7.016 45.558 2.15 2.15 O -TER 3598 HOH Z1638 -HETATM 3599 O HOH Z1639 12.319 16.516 39.558 2.46 2.15 O -TER 3599 HOH Z1639 -HETATM 3600 O HOH Z1640 22.319 -10.484 13.058 2.92 2.14 O -TER 3600 HOH Z1640 -HETATM 3601 O HOH Z1641 -3.181 -2.484 36.558 4.00 2.14 O -TER 3601 HOH Z1641 -HETATM 3602 O HOH Z1642 13.319 34.016 26.558 2.14 2.14 O -TER 3602 HOH Z1642 -HETATM 3603 O HOH Z1643 1.319 -16.484 13.558 2.14 2.14 O -TER 3603 HOH Z1643 -HETATM 3604 O HOH Z1644 7.819 -17.984 17.558 2.45 2.14 O -TER 3604 HOH Z1644 -HETATM 3605 O HOH Z1645 28.319 20.516 18.558 2.24 2.13 O -TER 3605 HOH Z1645 -HETATM 3606 O HOH Z1646 -7.681 -5.984 31.058 2.58 2.12 O -TER 3606 HOH Z1646 -HETATM 3607 O HOH Z1647 20.819 8.016 28.058 3.27 2.12 O -TER 3607 HOH Z1647 -HETATM 3608 O HOH Z1648 12.319 24.516 33.058 2.11 2.11 O -TER 3608 HOH Z1648 -HETATM 3609 O HOH Z1649 24.319 7.516 9.558 2.37 2.10 O -TER 3609 HOH Z1649 -HETATM 3610 O HOH Z1650 1.319 12.016 -1.942 2.10 2.10 O -TER 3610 HOH Z1650 -HETATM 3611 O HOH Z1651 21.819 8.516 2.558 2.10 2.10 O -TER 3611 HOH Z1651 -HETATM 3612 O HOH Z1652 11.319 20.016 3.558 2.13 2.10 O -TER 3612 HOH Z1652 -HETATM 3613 O HOH Z1653 -9.681 32.516 7.058 2.36 2.09 O -TER 3613 HOH Z1653 -HETATM 3614 O HOH Z1654 22.819 18.516 11.558 2.09 2.09 O -TER 3614 HOH Z1654 -HETATM 3615 O HOH Z1655 -16.681 23.016 8.558 2.44 2.09 O -TER 3615 HOH Z1655 -HETATM 3616 O HOH Z1656 -4.681 -11.984 8.558 2.85 2.09 O -TER 3616 HOH Z1656 -HETATM 3617 O HOH Z1657 -11.181 3.016 46.558 2.08 2.08 O -TER 3617 HOH Z1657 -HETATM 3618 O HOH Z1658 7.819 -10.984 -0.942 2.08 2.08 O -TER 3618 HOH Z1658 -HETATM 3619 O HOH Z1659 17.819 1.016 -10.442 2.08 2.08 O -TER 3619 HOH Z1659 -HETATM 3620 O HOH Z1660 15.319 -16.484 24.558 2.23 2.08 O -TER 3620 HOH Z1660 -HETATM 3621 O HOH Z1661 9.319 6.016 40.058 2.34 2.08 O -TER 3621 HOH Z1661 -HETATM 3622 O HOH Z1662 -1.681 12.016 -2.942 2.08 2.08 O -TER 3622 HOH Z1662 -HETATM 3623 O HOH Z1663 -7.181 -9.484 10.558 2.39 2.08 O -TER 3623 HOH Z1663 -HETATM 3624 O HOH Z1664 -10.181 -0.984 40.558 2.07 2.07 O -TER 3624 HOH Z1664 -HETATM 3625 O HOH Z1665 -13.681 31.016 26.058 2.07 2.07 O -TER 3625 HOH Z1665 -HETATM 3626 O HOH Z1666 -2.181 33.016 26.558 3.59 2.06 O -TER 3626 HOH Z1666 -HETATM 3627 O HOH Z1667 10.819 22.516 -1.942 2.06 2.06 O -TER 3627 HOH Z1667 -HETATM 3628 O HOH Z1668 3.319 -12.984 0.058 2.85 2.06 O -TER 3628 HOH Z1668 -HETATM 3629 O HOH Z1669 4.819 -3.984 33.058 2.05 2.05 O -TER 3629 HOH Z1669 -HETATM 3630 O HOH Z1670 -17.181 19.516 30.058 2.35 2.05 O -TER 3630 HOH Z1670 -HETATM 3631 O HOH Z1671 -0.181 35.516 13.558 2.05 2.05 O -TER 3631 HOH Z1671 -HETATM 3632 O HOH Z1672 3.819 -3.484 0.058 2.16 2.05 O -TER 3632 HOH Z1672 -HETATM 3633 O HOH Z1673 13.819 33.516 8.058 2.51 2.05 O -TER 3633 HOH Z1673 -HETATM 3634 O HOH Z1674 0.319 -7.484 -1.942 2.04 2.04 O -TER 3634 HOH Z1674 -HETATM 3635 O HOH Z1675 11.319 19.016 42.058 2.28 2.04 O -TER 3635 HOH Z1675 -HETATM 3636 O HOH Z1676 4.319 -8.484 22.058 2.04 2.04 O -TER 3636 HOH Z1676 -HETATM 3637 O HOH Z1677 21.319 -18.984 -0.442 2.14 2.02 O -TER 3637 HOH Z1677 -HETATM 3638 O HOH Z1678 -0.181 37.016 22.058 2.29 2.02 O -TER 3638 HOH Z1678 -HETATM 3639 O HOH Z1679 -4.181 -2.984 0.058 2.86 2.02 O -TER 3639 HOH Z1679 -HETATM 3640 O HOH Z1680 21.819 14.516 24.558 2.85 2.02 O -TER 3640 HOH Z1680 -HETATM 3641 O HOH Z1681 19.819 -9.984 21.558 2.01 2.01 O -TER 3641 HOH Z1681 -HETATM 3642 O HOH Z1682 13.319 5.016 -13.942 2.26 2.01 O -TER 3642 HOH Z1682 -HETATM 3643 O HOH Z1683 -9.181 38.016 24.058 2.55 2.01 O -TER 3643 HOH Z1683 -HETATM 3644 O HOH Z1684 -16.681 30.516 10.558 2.67 2.01 O -TER 3644 HOH Z1684 -HETATM 3645 O HOH Z1685 24.319 -10.484 9.558 2.00 2.00 O -TER 3645 HOH Z1685 -HETATM 3646 O HOH Z1686 22.319 3.516 24.058 3.03 2.00 O -TER 3646 HOH Z1686 -HETATM 3647 O HOH Z1687 7.319 -4.484 -5.442 2.00 2.00 O -TER 3647 HOH Z1687 -HETATM 3648 O HOH Z1688 -0.681 0.516 42.058 2.01 2.00 O -TER 3648 HOH Z1688 -HETATM 3649 O HOH Z1689 13.819 -20.984 11.558 2.03 1.99 O -TER 3649 HOH Z1689 -HETATM 3650 O HOH Z1690 -0.181 7.016 52.058 2.08 1.98 O -TER 3650 HOH Z1690 -HETATM 3651 O HOH Z1691 22.819 -4.484 16.058 1.98 1.98 O -TER 3651 HOH Z1691 -HETATM 3652 O HOH Z1692 18.819 32.016 22.058 2.06 1.97 O -TER 3652 HOH Z1692 -HETATM 3653 O HOH Z1693 -19.681 16.016 27.558 1.97 1.97 O -TER 3653 HOH Z1693 -HETATM 3654 O HOH Z1694 23.319 18.516 24.558 1.96 1.96 O -TER 3654 HOH Z1694 -HETATM 3655 O HOH Z1695 -7.681 -3.984 12.058 1.96 1.96 O -TER 3655 HOH Z1695 -HETATM 3656 O HOH Z1696 -7.681 14.016 12.558 3.15 1.96 O -TER 3656 HOH Z1696 -HETATM 3657 O HOH Z1697 -7.681 -1.484 50.058 1.96 1.96 O -TER 3657 HOH Z1697 -HETATM 3658 O HOH Z1698 -0.681 -15.984 3.558 2.54 1.94 O -TER 3658 HOH Z1698 -HETATM 3659 O HOH Z1699 -19.681 13.016 18.058 1.94 1.94 O -TER 3659 HOH Z1699 -HETATM 3660 O HOH Z1700 -7.681 0.016 39.058 3.84 1.93 O -TER 3660 HOH Z1700 -HETATM 3661 O HOH Z1701 11.319 -16.484 22.558 2.41 1.92 O -TER 3661 HOH Z1701 -HETATM 3662 O HOH Z1702 -22.681 17.016 19.058 1.91 1.91 O -TER 3662 HOH Z1702 -HETATM 3663 O HOH Z1703 17.819 -4.984 21.558 1.91 1.91 O -TER 3663 HOH Z1703 -HETATM 3664 O HOH Z1704 -3.181 31.016 32.558 1.91 1.91 O -TER 3664 HOH Z1704 -HETATM 3665 O HOH Z1705 13.819 -6.484 -5.942 2.02 1.90 O -TER 3665 HOH Z1705 -HETATM 3666 O HOH Z1706 -14.681 20.516 44.058 1.90 1.90 O -TER 3666 HOH Z1706 -HETATM 3667 O HOH Z1707 11.319 -16.984 2.058 1.90 1.90 O -TER 3667 HOH Z1707 -HETATM 3668 O HOH Z1708 -5.681 35.016 10.058 1.90 1.90 O -TER 3668 HOH Z1708 -HETATM 3669 O HOH Z1709 -11.181 29.516 30.058 1.89 1.89 O -TER 3669 HOH Z1709 -HETATM 3670 O HOH Z1710 20.819 -16.984 25.058 2.41 1.88 O -TER 3670 HOH Z1710 -HETATM 3671 O HOH Z1711 3.319 18.516 1.058 1.88 1.88 O -TER 3671 HOH Z1711 -HETATM 3672 O HOH Z1712 -20.181 12.016 31.558 1.88 1.88 O -TER 3672 HOH Z1712 -HETATM 3673 O HOH Z1713 -1.181 26.516 8.058 2.86 1.87 O -TER 3673 HOH Z1713 -HETATM 3674 O HOH Z1714 -14.181 24.516 40.558 1.87 1.87 O -TER 3674 HOH Z1714 -HETATM 3675 O HOH Z1715 2.819 2.516 43.058 1.87 1.86 O -TER 3675 HOH Z1715 -HETATM 3676 O HOH Z1716 13.319 17.016 1.558 1.86 1.86 O -TER 3676 HOH Z1716 -HETATM 3677 O HOH Z1717 21.319 -14.484 -0.442 1.87 1.86 O -TER 3677 HOH Z1717 -HETATM 3678 O HOH Z1718 -10.181 10.516 50.558 1.85 1.85 O -TER 3678 HOH Z1718 -HETATM 3679 O HOH Z1719 14.819 -0.484 30.558 1.84 1.84 O -TER 3679 HOH Z1719 -HETATM 3680 O HOH Z1720 0.819 24.516 42.058 1.84 1.84 O -TER 3680 HOH Z1720 -HETATM 3681 O HOH Z1721 10.319 16.516 43.558 1.92 1.84 O -TER 3681 HOH Z1721 -HETATM 3682 O HOH Z1722 24.319 26.016 8.558 1.84 1.84 O -TER 3682 HOH Z1722 -HETATM 3683 O HOH Z1723 26.319 -5.984 12.058 1.83 1.83 O -TER 3683 HOH Z1723 -HETATM 3684 O HOH Z1724 -16.181 -2.484 30.558 2.68 1.82 O -TER 3684 HOH Z1724 -HETATM 3685 O HOH Z1725 -11.681 7.516 46.558 2.11 1.82 O -TER 3685 HOH Z1725 -HETATM 3686 O HOH Z1726 25.319 -3.984 8.058 2.96 1.82 O -TER 3686 HOH Z1726 -HETATM 3687 O HOH Z1727 5.819 36.516 11.058 2.04 1.82 O -TER 3687 HOH Z1727 -HETATM 3688 O HOH Z1728 -10.181 0.516 46.558 1.82 1.82 O -TER 3688 HOH Z1728 -HETATM 3689 O HOH Z1729 -8.181 -7.484 26.058 1.82 1.82 O -TER 3689 HOH Z1729 -HETATM 3690 O HOH Z1730 8.819 34.516 7.558 1.81 1.81 O -TER 3690 HOH Z1730 -HETATM 3691 O HOH Z1731 -11.181 10.016 43.558 1.81 1.81 O -TER 3691 HOH Z1731 -HETATM 3692 O HOH Z1732 -16.681 -4.984 25.058 1.81 1.81 O -TER 3692 HOH Z1732 -HETATM 3693 O HOH Z1733 -6.181 -7.484 4.558 2.35 1.80 O -TER 3693 HOH Z1733 -HETATM 3694 O HOH Z1734 -1.681 38.016 15.558 2.06 1.79 O -TER 3694 HOH Z1734 -HETATM 3695 O HOH Z1735 -0.181 31.016 6.058 1.78 1.78 O -TER 3695 HOH Z1735 -HETATM 3696 O HOH Z1736 -16.681 27.016 24.558 1.78 1.78 O -TER 3696 HOH Z1736 -HETATM 3697 O HOH Z1737 18.819 21.516 29.058 1.78 1.78 O -TER 3697 HOH Z1737 -HETATM 3698 O HOH Z1738 6.319 -2.984 -7.942 1.82 1.77 O -TER 3698 HOH Z1738 -HETATM 3699 O HOH Z1739 -11.681 23.016 4.058 1.77 1.77 O -TER 3699 HOH Z1739 -HETATM 3700 O HOH Z1740 -3.181 -13.484 14.058 1.77 1.77 O -TER 3700 HOH Z1740 -HETATM 3701 O HOH Z1741 24.319 16.016 19.058 1.76 1.76 O -TER 3701 HOH Z1741 -HETATM 3702 O HOH Z1742 -0.681 22.516 0.558 1.76 1.76 O -TER 3702 HOH Z1742 -HETATM 3703 O HOH Z1743 2.819 11.016 49.058 1.76 1.76 O -TER 3703 HOH Z1743 -HETATM 3704 O HOH Z1744 -0.181 -4.984 -0.942 2.72 1.75 O -TER 3704 HOH Z1744 -HETATM 3705 O HOH Z1745 18.819 30.516 16.558 3.41 1.75 O -TER 3705 HOH Z1745 -HETATM 3706 O HOH Z1746 19.819 -9.484 -0.942 1.75 1.75 O -TER 3706 HOH Z1746 -HETATM 3707 O HOH Z1747 -2.681 -6.984 30.558 2.04 1.75 O -TER 3707 HOH Z1747 -HETATM 3708 O HOH Z1748 18.319 1.516 31.058 1.75 1.75 O -TER 3708 HOH Z1748 -HETATM 3709 O HOH Z1749 -8.181 31.016 28.558 2.68 1.75 O -TER 3709 HOH Z1749 -HETATM 3710 O HOH Z1750 3.819 13.016 0.058 1.75 1.75 O -TER 3710 HOH Z1750 -HETATM 3711 O HOH Z1751 -19.181 3.516 26.058 2.75 1.75 O -TER 3711 HOH Z1751 -HETATM 3712 O HOH Z1752 3.319 39.016 15.058 1.75 1.75 O -TER 3712 HOH Z1752 -HETATM 3713 O HOH Z1753 -16.681 25.516 22.558 1.74 1.74 O -TER 3713 HOH Z1753 -HETATM 3714 O HOH Z1754 -10.681 14.516 44.558 1.74 1.74 O -TER 3714 HOH Z1754 -HETATM 3715 O HOH Z1755 18.319 -1.984 29.058 1.74 1.74 O -TER 3715 HOH Z1755 -HETATM 3716 O HOH Z1756 17.819 -3.484 24.058 1.72 1.72 O -TER 3716 HOH Z1756 -HETATM 3717 O HOH Z1757 6.319 -19.484 12.558 1.72 1.72 O -TER 3717 HOH Z1757 -HETATM 3718 O HOH Z1758 -1.681 24.516 38.558 2.03 1.71 O -TER 3718 HOH Z1758 -HETATM 3719 O HOH Z1759 20.319 -6.984 17.058 1.71 1.71 O -TER 3719 HOH Z1759 -HETATM 3720 O HOH Z1760 -4.681 30.516 28.558 2.99 1.71 O -TER 3720 HOH Z1760 -HETATM 3721 O HOH Z1761 8.819 -12.984 1.058 1.71 1.71 O -TER 3721 HOH Z1761 -HETATM 3722 O HOH Z1762 -4.681 14.016 50.058 1.70 1.70 O -TER 3722 HOH Z1762 -HETATM 3723 O HOH Z1763 3.819 13.516 48.058 1.69 1.69 O -TER 3723 HOH Z1763 -HETATM 3724 O HOH Z1764 -4.681 17.516 46.558 1.69 1.69 O -TER 3724 HOH Z1764 -HETATM 3725 O HOH Z1765 19.819 31.516 10.558 1.69 1.69 O -TER 3725 HOH Z1765 -HETATM 3726 O HOH Z1766 26.319 18.516 19.558 1.69 1.69 O -TER 3726 HOH Z1766 -HETATM 3727 O HOH Z1767 -14.181 9.516 39.058 1.69 1.69 O -TER 3727 HOH Z1767 -HETATM 3728 O HOH Z1768 23.319 -17.484 5.558 1.68 1.68 O -TER 3728 HOH Z1768 -HETATM 3729 O HOH Z1769 -19.181 6.516 21.058 2.54 1.68 O -TER 3729 HOH Z1769 -HETATM 3730 O HOH Z1770 -2.681 37.516 25.058 1.68 1.68 O -TER 3730 HOH Z1770 -HETATM 3731 O HOH Z1771 -16.681 32.016 22.558 2.15 1.68 O -TER 3731 HOH Z1771 -HETATM 3732 O HOH Z1772 -6.181 -6.984 1.058 1.68 1.68 O -TER 3732 HOH Z1772 -HETATM 3733 O HOH Z1773 -1.181 4.016 51.558 1.67 1.67 O -TER 3733 HOH Z1773 -HETATM 3734 O HOH Z1774 11.319 36.516 18.558 1.67 1.67 O -TER 3734 HOH Z1774 -HETATM 3735 O HOH Z1775 22.819 11.516 27.558 1.67 1.67 O -TER 3735 HOH Z1775 -HETATM 3736 O HOH Z1776 -14.681 36.516 25.058 1.67 1.67 O -TER 3736 HOH Z1776 -HETATM 3737 O HOH Z1777 -19.181 1.016 19.058 1.67 1.67 O -TER 3737 HOH Z1777 -HETATM 3738 O HOH Z1778 7.319 39.016 27.058 1.67 1.67 O -TER 3738 HOH Z1778 -HETATM 3739 O HOH Z1779 -19.181 19.516 16.558 2.38 1.66 O -TER 3739 HOH Z1779 -HETATM 3740 O HOH Z1780 11.819 -12.484 -3.442 1.66 1.66 O -TER 3740 HOH Z1780 -HETATM 3741 O HOH Z1781 -4.181 29.016 35.058 1.66 1.66 O -TER 3741 HOH Z1781 -HETATM 3742 O HOH Z1782 -12.181 10.016 9.558 2.50 1.65 O -TER 3742 HOH Z1782 -HETATM 3743 O HOH Z1783 14.319 6.016 34.558 1.65 1.65 O -TER 3743 HOH Z1783 -HETATM 3744 O HOH Z1784 7.319 -1.484 33.558 1.65 1.65 O -TER 3744 HOH Z1784 -HETATM 3745 O HOH Z1785 19.819 -19.984 11.058 1.65 1.65 O -TER 3745 HOH Z1785 -HETATM 3746 O HOH Z1786 -7.181 7.516 53.058 1.65 1.65 O -TER 3746 HOH Z1786 -HETATM 3747 O HOH Z1787 21.819 12.016 5.558 1.65 1.65 O -TER 3747 HOH Z1787 -HETATM 3748 O HOH Z1788 -14.181 28.516 28.558 1.65 1.65 O -TER 3748 HOH Z1788 -HETATM 3749 O HOH Z1789 2.319 9.016 9.558 2.47 1.64 O -TER 3749 HOH Z1789 -HETATM 3750 O HOH Z1790 28.319 23.516 13.558 1.64 1.64 O -TER 3750 HOH Z1790 -HETATM 3751 O HOH Z1791 -18.681 26.016 14.058 1.64 1.64 O -TER 3751 HOH Z1791 -HETATM 3752 O HOH Z1792 -12.181 -2.484 16.058 3.06 1.64 O -TER 3752 HOH Z1792 -HETATM 3753 O HOH Z1793 -17.181 18.016 35.058 1.63 1.63 O -TER 3753 HOH Z1793 -HETATM 3754 O HOH Z1794 12.819 22.516 38.558 1.63 1.63 O -TER 3754 HOH Z1794 -HETATM 3755 O HOH Z1795 26.819 8.016 14.058 1.63 1.63 O -TER 3755 HOH Z1795 -HETATM 3756 O HOH Z1796 -12.181 34.516 28.058 1.63 1.63 O -TER 3756 HOH Z1796 -HETATM 3757 O HOH Z1797 -2.181 36.016 10.058 1.63 1.63 O -TER 3757 HOH Z1797 -HETATM 3758 O HOH Z1798 1.819 0.016 -2.942 1.62 1.62 O -TER 3758 HOH Z1798 -HETATM 3759 O HOH Z1799 9.819 12.016 45.558 1.62 1.62 O -TER 3759 HOH Z1799 -HETATM 3760 O HOH Z1800 -14.681 3.516 41.058 1.62 1.62 O -TER 3760 HOH Z1800 -HETATM 3761 O HOH Z1801 -4.681 -7.484 -0.942 1.62 1.62 O -TER 3761 HOH Z1801 -HETATM 3762 O HOH Z1802 24.319 -11.484 19.558 1.98 1.62 O -TER 3762 HOH Z1802 -HETATM 3763 O HOH Z1803 -17.181 6.516 33.058 1.62 1.62 O -TER 3763 HOH Z1803 -HETATM 3764 O HOH Z1804 7.319 39.016 12.558 1.75 1.62 O -TER 3764 HOH Z1804 -HETATM 3765 O HOH Z1805 14.819 17.016 -3.442 1.62 1.62 O -TER 3765 HOH Z1805 -HETATM 3766 O HOH Z1806 -11.681 17.516 45.558 1.62 1.62 O -TER 3766 HOH Z1806 -HETATM 3767 O HOH Z1807 -11.681 3.016 42.558 1.61 1.61 O -TER 3767 HOH Z1807 -HETATM 3768 O HOH Z1808 19.819 -3.984 19.058 1.61 1.61 O -TER 3768 HOH Z1808 -HETATM 3769 O HOH Z1809 20.319 11.016 -4.442 1.61 1.61 O -TER 3769 HOH Z1809 -HETATM 3770 O HOH Z1810 -1.181 33.516 8.058 1.61 1.61 O -TER 3770 HOH Z1810 -HETATM 3771 O HOH Z1811 20.819 -0.484 20.558 1.61 1.61 O -TER 3771 HOH Z1811 -HETATM 3772 O HOH Z1812 24.819 -1.984 0.058 1.61 1.61 O -TER 3772 HOH Z1812 -HETATM 3773 O HOH Z1813 -10.181 25.516 41.058 1.61 1.61 O -TER 3773 HOH Z1813 -HETATM 3774 O HOH Z1814 14.819 19.516 3.558 1.60 1.60 O -TER 3774 HOH Z1814 -HETATM 3775 O HOH Z1815 -19.681 22.516 18.558 1.60 1.60 O -TER 3775 HOH Z1815 -HETATM 3776 O HOH Z1816 22.319 -5.484 -2.442 1.60 1.60 O -TER 3776 HOH Z1816 -HETATM 3777 O HOH Z1817 15.319 30.516 22.058 1.91 1.60 O -TER 3777 HOH Z1817 -HETATM 3778 O HOH Z1818 -7.681 6.516 6.058 1.60 1.60 O -TER 3778 HOH Z1818 -HETATM 3779 O HOH Z1819 20.319 8.016 -6.442 1.60 1.60 O -TER 3779 HOH Z1819 -HETATM 3780 O HOH Z1820 3.819 -16.984 2.558 1.60 1.60 O -TER 3780 HOH Z1820 -HETATM 3781 O HOH Z1821 2.819 27.016 0.558 1.60 1.60 O -TER 3781 HOH Z1821 -HETATM 3782 O HOH Z1822 13.319 25.016 28.558 1.60 1.60 O -TER 3782 HOH Z1822 -HETATM 3783 O HOH Z1823 -17.681 1.516 16.558 1.60 1.60 O -TER 3783 HOH Z1823 -HETATM 3784 O HOH Z1824 -16.181 25.016 31.558 1.60 1.60 O -TER 3784 HOH Z1824 -HETATM 3785 O HOH Z1825 2.319 38.016 11.058 1.59 1.59 O -TER 3785 HOH Z1825 -HETATM 3786 O HOH Z1826 20.319 18.516 11.558 2.22 1.59 O -TER 3786 HOH Z1826 -HETATM 3787 O HOH Z1827 10.819 33.016 5.058 1.59 1.59 O -TER 3787 HOH Z1827 -HETATM 3788 O HOH Z1828 -12.181 26.516 37.058 1.59 1.59 O -TER 3788 HOH Z1828 -HETATM 3789 O HOH Z1829 2.319 28.516 39.058 1.59 1.59 O -TER 3789 HOH Z1829 -HETATM 3790 O HOH Z1830 -8.681 -2.984 8.058 1.59 1.59 O -TER 3790 HOH Z1830 -HETATM 3791 O HOH Z1831 14.319 20.016 31.558 3.62 1.59 O -TER 3791 HOH Z1831 -HETATM 3792 O HOH Z1832 24.319 -7.484 3.558 1.68 1.59 O -TER 3792 HOH Z1832 -HETATM 3793 O HOH Z1833 -4.181 -8.984 23.558 1.59 1.59 O -TER 3793 HOH Z1833 -HETATM 3794 O HOH Z1834 -17.181 26.516 20.058 1.59 1.59 O -TER 3794 HOH Z1834 -HETATM 3795 O HOH Z1835 -12.181 10.016 40.558 1.58 1.58 O -TER 3795 HOH Z1835 -HETATM 3796 O HOH Z1836 12.319 31.016 26.558 1.94 1.58 O -TER 3796 HOH Z1836 -HETATM 3797 O HOH Z1837 19.819 2.516 -7.442 1.58 1.58 O -TER 3797 HOH Z1837 -HETATM 3798 O HOH Z1838 15.319 14.516 39.558 1.58 1.58 O -TER 3798 HOH Z1838 -HETATM 3799 O HOH Z1839 -16.681 25.016 6.058 1.58 1.58 O -TER 3799 HOH Z1839 -HETATM 3800 O HOH Z1840 -11.181 6.016 51.558 1.58 1.58 O -TER 3800 HOH Z1840 -HETATM 3801 O HOH Z1841 23.319 30.016 11.558 1.58 1.58 O -TER 3801 HOH Z1841 -HETATM 3802 O HOH Z1842 -6.181 9.016 7.058 1.58 1.58 O -TER 3802 HOH Z1842 -HETATM 3803 O HOH Z1843 25.319 -19.484 20.058 2.24 1.58 O -TER 3803 HOH Z1843 -HETATM 3804 O HOH Z1844 -19.681 10.016 25.058 1.57 1.57 O -TER 3804 HOH Z1844 -HETATM 3805 O HOH Z1845 -0.181 35.516 31.558 1.57 1.57 O -TER 3805 HOH Z1845 -HETATM 3806 O HOH Z1846 26.319 5.016 9.058 1.57 1.57 O -TER 3806 HOH Z1846 -HETATM 3807 O HOH Z1847 4.319 -0.484 38.558 1.57 1.57 O -TER 3807 HOH Z1847 -HETATM 3808 O HOH Z1848 12.319 4.016 36.558 1.57 1.57 O -TER 3808 HOH Z1848 -HETATM 3809 O HOH Z1849 23.819 -17.484 10.558 1.57 1.57 O -TER 3809 HOH Z1849 -HETATM 3810 O HOH Z1850 6.819 39.016 24.558 1.57 1.57 O -TER 3810 HOH Z1850 -HETATM 3811 O HOH Z1851 -5.681 23.516 43.558 1.57 1.57 O -TER 3811 HOH Z1851 -HETATM 3812 O HOH Z1852 -1.681 -8.484 14.058 2.59 1.57 O -TER 3812 HOH Z1852 -HETATM 3813 O HOH Z1853 -1.681 -11.984 22.558 1.56 1.56 O -TER 3813 HOH Z1853 -HETATM 3814 O HOH Z1854 -21.181 13.516 24.058 1.56 1.56 O -TER 3814 HOH Z1854 -HETATM 3815 O HOH Z1855 -5.181 3.516 -1.942 1.56 1.56 O -TER 3815 HOH Z1855 -HETATM 3816 O HOH Z1856 7.319 -16.984 3.558 1.56 1.56 O -TER 3816 HOH Z1856 -HETATM 3817 O HOH Z1857 -12.681 -6.484 21.058 1.56 1.56 O -TER 3817 HOH Z1857 -HETATM 3818 O HOH Z1858 12.819 2.516 -15.942 1.55 1.55 O -TER 3818 HOH Z1858 -HETATM 3819 O HOH Z1859 0.319 16.516 44.558 2.73 1.55 O -TER 3819 HOH Z1859 -HETATM 3820 O HOH Z1860 12.319 -5.484 27.058 1.55 1.55 O -TER 3820 HOH Z1860 -HETATM 3821 O HOH Z1861 -15.681 33.516 12.558 1.55 1.55 O -TER 3821 HOH Z1861 -HETATM 3822 O HOH Z1862 -8.181 -1.484 5.558 1.55 1.55 O -TER 3822 HOH Z1862 -HETATM 3823 O HOH Z1863 -13.181 30.016 5.058 1.55 1.55 O -TER 3823 HOH Z1863 -HETATM 3824 O HOH Z1864 9.819 -11.984 23.558 1.55 1.55 O -TER 3824 HOH Z1864 -HETATM 3825 O HOH Z1865 -8.181 41.016 18.558 1.55 1.55 O -TER 3825 HOH Z1865 -HETATM 3826 O HOH Z1866 6.819 -7.984 29.058 1.54 1.54 O -TER 3826 HOH Z1866 -HETATM 3827 O HOH Z1867 -1.681 -16.484 6.558 1.54 1.54 O -TER 3827 HOH Z1867 -HETATM 3828 O HOH Z1868 24.319 7.016 6.558 1.54 1.54 O -TER 3828 HOH Z1868 -HETATM 3829 O HOH Z1869 19.319 -4.984 -5.942 1.54 1.54 O -TER 3829 HOH Z1869 -HETATM 3830 O HOH Z1870 11.319 33.016 34.058 1.54 1.54 O -TER 3830 HOH Z1870 -HETATM 3831 O HOH Z1871 -2.181 16.516 0.058 1.54 1.54 O -TER 3831 HOH Z1871 -HETATM 3832 O HOH Z1872 21.319 -24.484 18.058 1.54 1.54 O -TER 3832 HOH Z1872 -HETATM 3833 O HOH Z1873 17.819 14.516 34.058 2.54 1.54 O -TER 3833 HOH Z1873 -HETATM 3834 O HOH Z1874 5.319 3.516 45.558 1.54 1.54 O -TER 3834 HOH Z1874 -HETATM 3835 O HOH Z1875 23.819 6.016 -0.442 1.54 1.54 O -TER 3835 HOH Z1875 -HETATM 3836 O HOH Z1876 25.819 -15.484 18.558 1.60 1.53 O -TER 3836 HOH Z1876 -HETATM 3837 O HOH Z1877 -8.681 -4.984 35.558 1.53 1.53 O -TER 3837 HOH Z1877 -HETATM 3838 O HOH Z1878 10.319 7.016 -14.442 1.53 1.53 O -TER 3838 HOH Z1878 -HETATM 3839 O HOH Z1879 6.819 30.516 0.558 1.53 1.53 O -TER 3839 HOH Z1879 -HETATM 3840 O HOH Z1880 -10.181 38.016 14.058 1.57 1.53 O -TER 3840 HOH Z1880 -HETATM 3841 O HOH Z1881 19.319 -13.484 24.558 1.53 1.53 O -TER 3841 HOH Z1881 -HETATM 3842 O HOH Z1882 16.819 16.516 37.058 1.53 1.53 O -TER 3842 HOH Z1882 -HETATM 3843 O HOH Z1883 13.819 -1.984 -11.442 2.21 1.53 O -TER 3843 HOH Z1883 -HETATM 3844 O HOH Z1884 11.819 7.016 36.558 1.53 1.53 O -TER 3844 HOH Z1884 -HETATM 3845 O HOH Z1885 24.819 14.516 13.558 1.53 1.53 O -TER 3845 HOH Z1885 -HETATM 3846 O HOH Z1886 1.819 34.016 7.058 1.53 1.53 O -TER 3846 HOH Z1886 -HETATM 3847 O HOH Z1887 5.319 12.016 -5.442 1.52 1.52 O -TER 3847 HOH Z1887 -HETATM 3848 O HOH Z1888 0.319 -6.484 36.058 1.52 1.52 O -TER 3848 HOH Z1888 -HETATM 3849 O HOH Z1889 2.319 33.016 9.558 2.72 1.52 O -TER 3849 HOH Z1889 -HETATM 3850 O HOH Z1890 4.819 21.516 -1.942 1.52 1.52 O -TER 3850 HOH Z1890 -HETATM 3851 O HOH Z1891 -0.681 -17.484 10.558 1.52 1.52 O -TER 3851 HOH Z1891 -HETATM 3852 O HOH Z1892 20.319 28.016 8.558 1.52 1.52 O -TER 3852 HOH Z1892 -HETATM 3853 O HOH Z1893 8.819 38.016 20.558 1.52 1.52 O -TER 3853 HOH Z1893 -HETATM 3854 O HOH Z1894 -0.181 29.516 3.058 1.52 1.52 O -TER 3854 HOH Z1894 -HETATM 3855 O HOH Z1895 21.819 19.516 30.058 1.52 1.52 O -TER 3855 HOH Z1895 -HETATM 3856 O HOH Z1896 -1.181 -9.984 25.558 1.52 1.52 O -TER 3856 HOH Z1896 -HETATM 3857 O HOH Z1897 22.319 32.516 14.558 1.51 1.51 O -TER 3857 HOH Z1897 -HETATM 3858 O HOH Z1898 5.319 -15.984 20.058 1.51 1.51 O -TER 3858 HOH Z1898 -HETATM 3859 O HOH Z1899 -18.681 2.516 33.558 1.51 1.51 O -TER 3859 HOH Z1899 -HETATM 3860 O HOH Z1900 29.319 27.016 22.058 1.51 1.51 O -TER 3860 HOH Z1900 -HETATM 3861 O HOH Z1901 -19.681 26.016 11.558 1.51 1.51 O -TER 3861 HOH Z1901 -HETATM 3862 O HOH Z1902 23.819 27.516 25.558 1.51 1.51 O -TER 3862 HOH Z1902 -HETATM 3863 O HOH Z1903 2.819 0.016 -8.942 1.51 1.51 O -TER 3863 HOH Z1903 -HETATM 3864 O HOH Z1904 8.319 18.016 0.058 1.51 1.51 O -TER 3864 HOH Z1904 -HETATM 3865 O HOH Z1905 24.319 -12.984 2.058 1.51 1.51 O -TER 3865 HOH Z1905 -HETATM 3866 O HOH Z1906 9.319 28.516 35.058 1.51 1.51 O -TER 3866 HOH Z1906 -HETATM 3867 O HOH Z1907 23.319 -0.984 18.058 1.51 1.51 O -TER 3867 HOH Z1907 -HETATM 3868 O HOH Z1908 -0.181 25.016 0.058 1.50 1.50 O -TER 3868 HOH Z1908 -HETATM 3869 O HOH Z1909 -18.681 -4.484 32.058 1.50 1.50 O -TER 3869 HOH Z1909 -HETATM 3870 O HOH Z1910 28.319 0.016 9.058 1.50 1.50 O -TER 3870 HOH Z1910 -HETATM 3871 O HOH Z1911 -19.681 24.016 16.058 1.50 1.50 O -TER 3871 HOH Z1911 -HETATM 3872 O HOH Z1912 2.319 -17.484 4.558 1.50 1.50 O -TER 3872 HOH Z1912 -HETATM 3873 O HOH Z1913 25.319 -11.984 14.058 1.50 1.50 O -TER 3873 HOH Z1913 -HETATM 3874 O HOH Z1914 -13.181 5.016 44.558 1.50 1.50 O -TER 3874 HOH Z1914 -END diff --git a/atm/syk/scripts/analyze.sh b/atm/syk/scripts/analyze.sh deleted file mode 100755 index 4901cd1..0000000 --- a/atm/syk/scripts/analyze.sh +++ /dev/null @@ -1,40 +0,0 @@ -#!/bin/bash - -#usage: -# -# analyze.sh [ discard_low ] [ discard_high ] -# - - -many=1000000 - -if [ $# -eq 0 ] -then - discard_samples_low=0 - discard_samples_high=$many -else - if [ $# -eq 1 ] - then - discard_samples_low=$1 - discard_samples_high=$many - else - discard_samples_low=$1 - discard_samples_high=$2 - fi -fi - - -rm -f result.log Rplots.pdf p-*.dat || exit 1 - -#get the jobname from the name of the current folder -jobname=$(basename $PWD) - -if [ -f r0/${jobname}.out ] ; then - - R CMD BATCH -${jobname} -${discard_samples_low} -${discard_samples_high} uwham_analysis.R || exit 1 - res=`grep -e '^DDGb =' uwham_analysis.Rout` || exit 1 - - echo ${res} -else - echo "One or more replica directories are missing" -fi diff --git a/atm/syk/scripts/asyncre_template.cntl b/atm/syk/scripts/asyncre_template.cntl deleted file mode 100644 index 89ea7be..0000000 --- a/atm/syk/scripts/asyncre_template.cntl +++ /dev/null @@ -1,45 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.12,2.88,57.36 ' -WALL_TIME = 5000 -MAX_SAMPLES = 127 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 20000 -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = 258,277,628,654,1386,1403,1418,1435,1445,1460,1479,1494,2205 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 9,25,46,65,77,101,123,142,161,175,194,209,221,243,258,277,284,295,302,316,336,343,357,373,395,417,424,445,466,483,500,522,544,560,576,598,612,628,638,654,676,695,714,736,750,765,775,789,809,815,825,844,866,878,893,912,931,941,956,966,980,996,1013,1030,1047,1066,1078,1100,1106,1127,1146,1162,1186,1203,1222,1229,1248,1259,1274,1284,1299,1310,1334,1351,1370,1386,1403,1418,1435,1445,1460,1479,1494,1500,1519,1533,1555,1576,1595,1612,1629,1643,1667,1684,1700,1722,1734,1756,1770,1789,1808,1823,1842,1858,1875,1892,1908,1919,1936,1943,1960,1982,2003,2022,2037,2052,2063,2077,2097,2113,2130,2154,2166,2185,2195,2205,2229,2243,2259,2278,2297,2313,2327,2344,2361,2382,2392,2414,2433,2444,2456,2476,2483,2502,2513,2535,2545,2564,2588,2598,2610,2625,2639,2660,2681,2703,2713,2730,2744,2761,2768,2790,2822,2828,2844,2866,2890,2911,2929,2935,2950,2961,2980,2994,3015,3036,3058,3078,3089,3100,3122,3133,3145,3161,3185,3196,3216,3223,3239,3258,3275,3299,3314,3324,3344,3355,3376,3383,3400,3430,3436,3457,3481,3488,3505,3527,3534,3545,3560,3576,3590,3600,3617,3636,3651,3673,3680,3695,3719,3736,3743,3762,3768,3778,3785,3804,3810,3834,3849,3866,3887,3899,3918,3935,3949,3968,3979,4003,4017,4038,4050,4066,4081,4095,4127,4133,4140,4160,4170,4180,4196,4211,4230,4254,4273,4297,4311,4332,4353,4374,4386,4402,4418,4432,4447 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' -OPENMM_PLATFORM = CUDA diff --git a/atm/syk/scripts/asyncre_template.cntl~ b/atm/syk/scripts/asyncre_template.cntl~ deleted file mode 100644 index 09494cb..0000000 --- a/atm/syk/scripts/asyncre_template.cntl~ +++ /dev/null @@ -1,44 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' diff --git a/atm/syk/scripts/atom-cntl.template b/atm/syk/scripts/atom-cntl.template deleted file mode 100644 index 09494cb..0000000 --- a/atm/syk/scripts/atom-cntl.template +++ /dev/null @@ -1,44 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = '' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = 'nodefile' -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = -LIGAND2_ATOMS = -LIGAND1_CM_ATOMS = -LIGAND2_CM_ATOMS = -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = -ALIGN_LIGAND2_REF_ATOMS = -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' diff --git a/atm/syk/scripts/atom-cntl.template~ b/atm/syk/scripts/atom-cntl.template~ deleted file mode 100644 index e9694ef..0000000 --- a/atm/syk/scripts/atom-cntl.template~ +++ /dev/null @@ -1,44 +0,0 @@ -JOB_TRANSPORT = 'LOCAL_OPENMM' -BASENAME = 'complex' -RE_SETUP = 'YES' -#Arrays of thermodynamic states in temperature and alchemical space. -TEMPERATURES = '298.15' -LAMBDAS = '0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00' -DIRECTION= ' 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1' -INTERMEDIATE=' 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0' -LAMBDA1 = "0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00" -LAMBDA2 = "0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00" -ALPHA = "0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10" -U0 = "110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110." -W0COEFF = '0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00' -DISPLACEMENT = ' 1.91,43.96,7.25 ' -WALL_TIME = 7200 -MAX_SAMPLES = 125 -CYCLE_TIME = 10 -CHECKPOINT_TIME = 1200 -NODEFILE = "/bgfs01/insite02/eric.chen/ATM_benchmark/cmet/005_atm/free_energy/CHEMBL3402741-400~CHEMBL3402756-2.7/nodefile" -SUBJOBS_BUFFER_SIZE = '1.000000' -PRODUCTION_STEPS = 20000 -PRNT_FREQUENCY = 20000 -TRJ_FREQUENCY = 500000 -LIGAND1_ATOMS = 4577,4578,4579,4580,4581,4582,4583,4584,4585,4586,4587,4588,4589,4590,4591,4592,4593,4594,4595,4596,4597,4598,4599,4600,4601,4602,4603,4604,4605,4606,4607,4608,4609,4610,4611,4612,4613,4614,4615,4616,4617,4618,4619,4620,4621,4622,4623,4624,4625,4626,4627,4628,4629,4630,4631,4632,4633,4634,4635,4636,4637,4638,4639,4640,4641,4642,4643,4644,4645,4646,4647 -LIGAND2_ATOMS = 4648,4649,4650,4651,4652,4653,4654,4655,4656,4657,4658,4659,4660,4661,4662,4663,4664,4665,4666,4667,4668,4669,4670,4671,4672,4673,4674,4675,4676,4677,4678,4679,4680,4681,4682,4683,4684,4685,4686,4687,4688,4689,4690,4691,4692,4693,4694,4695,4696,4697,4698,4699,4700,4701,4702,4703,4704,4705,4706,4707,4708 -LIGAND1_CM_ATOMS = 4577,4578,4579,4580,4581,4582,4583,4584,4585,4586,4587,4588,4589,4590,4591,4592,4593,4594,4595,4596,4597,4598,4599,4600,4601,4602,4603,4604,4605,4606,4607,4608,4609,4610,4611,4612,4613,4614,4615,4616,4617,4618,4619,4620,4621,4622,4623,4624,4625,4626,4627,4628,4629,4630,4631,4632,4633,4634,4635,4636,4637,4638,4639,4640,4641,4642,4643,4644,4645,4646,4647 -LIGAND2_CM_ATOMS = 4648,4649,4650,4651,4652,4653,4654,4655,4656,4657,4658,4659,4660,4661,4662,4663,4664,4665,4666,4667,4668,4669,4670,4671,4672,4673,4674,4675,4676,4677,4678,4679,4680,4681,4682,4683,4684,4685,4686,4687,4688,4689,4690,4691,4692,4693,4694,4695,4696,4697,4698,4699,4700,4701,4702,4703,4704,4705,4706,4707,4708 -RCPT_CM_ATOMS = 347,366,708,1467,1494,1500,1521,1538,1560,1577,1584,2303,2327,2525,2535,2594,2657,2678 -CM_KF = 0.0 -CM_TOL = 5.0 -POS_RESTRAINED_ATOMS = 5,24,40,57,67,83,100,117,133,149,168,183,189,200,211,230,249,265,282,302,316,331,347,366,373,397,404,421,441,448,459,475,496,513,520,534,553,572,584,598,610,617,639,661,680,697,708,718,734,756,767,786,800,824,843,857,869,888,895,910,926,937,954,974,993,1007,1022,1029,1048,1067,1084,1106,1118,1138,1149,1174,1180,1194,1210,1229,1240,1259,1278,1285,1304,1315,1334,1358,1369,1384,1391,1410,1416,1435,1451,1467,1494,1500,1521,1538,1560,1577,1584,1596,1615,1639,1653,1673,1692,1716,1730,1745,1759,1776,1798,1804,1818,1834,1856,1868,1887,1906,1913,1933,1940,1959,1976,1992,2002,2024,2031,2048,2070,2091,2110,2120,2131,2153,2175,2195,2211,2228,2252,2264,2283,2293,2303,2327,2341,2352,2369,2388,2400,2415,2437,2457,2471,2487,2509,2525,2535,2548,2568,2575,2594,2604,2628,2640,2657,2678,2690,2712,2727,2748,2769,2780,2796,2813,2827,2849,2863,2870,2880,2902,2929,2935,2951,2973,2997,3014,3024,3043,3058,3069,3088,3105,3119,3136,3158,3178,3192,3206,3228,3239,3251,3267,3291,3302,3322,3329,3345,3364,3383,3407,3422,3441,3458,3472,3496,3503,3521,3535,3541,3570,3576,3588,3604,3618,3632,3652,3664,3683,3697,3713,3734,3753,3772,3789,3796,3820,3844,3863,3882,3907,3913,3928,3949,3968,3974,3994,4000,4019,4040,4055,4071,4088,4107,4129,4140,4164,4189,4195,4217,4227,4242,4259,4291,4297,4308,4328,4339,4354,4373,4389,4400,4424,4443,4454,4464,4483,4503,4514,4528,4548,4567 -POSRE_FORCE_CONSTANT = 25.0 -POSRE_TOLERANCE = 1.5 -ALIGN_LIGAND1_REF_ATOMS = 22,25,17 -ALIGN_LIGAND2_REF_ATOMS = 23,26,18 -ALIGN_KF_SEP = 2.5 -ALIGN_K_THETA = 50.0 -ALIGN_K_PSI = 50.0 -UMAX = 200.00 -ACORE = 0.062500 -UBCORE = 100.0 -FRICTION_COEFF = 0.500000 -TIME_STEP = 0.002 -VERBOSE = 'no' diff --git a/atm/syk/scripts/free_energies_template.sh b/atm/syk/scripts/free_energies_template.sh deleted file mode 100644 index a11b4e1..0000000 --- a/atm/syk/scripts/free_energies_template.sh +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash - -for pair in ; do - ( cd -${pair} && res=`./analyze.sh 20` && echo "$pair $res") -done diff --git a/atm/syk/scripts/ligands.list b/atm/syk/scripts/ligands.list deleted file mode 100644 index 285b3e3..0000000 --- a/atm/syk/scripts/ligands.list +++ /dev/null @@ -1,44 +0,0 @@ -CHEMBL3259820 -CHEMBL3264994 -CHEMBL3264995 -CHEMBL3264996 -CHEMBL3264997 -CHEMBL3264998 -CHEMBL3264999 -CHEMBL3265000 -CHEMBL3265001 -CHEMBL3265002 -CHEMBL3265003 -CHEMBL3265004 -CHEMBL3265005 -CHEMBL3265006 -CHEMBL3265008 -CHEMBL3265009 -CHEMBL3265010 -CHEMBL3265011 -CHEMBL3265012 -CHEMBL3265013 -CHEMBL3265014 -CHEMBL3265015 -CHEMBL3265016 -CHEMBL3265017 -CHEMBL3265018 -CHEMBL3265019 -CHEMBL3265020 -CHEMBL3265021 -CHEMBL3265022 -CHEMBL3265023 -CHEMBL3265024 -CHEMBL3265025 -CHEMBL3265026 -CHEMBL3265027 -CHEMBL3265028 -CHEMBL3265029 -CHEMBL3265030-n -CHEMBL3265031 -CHEMBL3265032 -CHEMBL3265033 -CHEMBL3265034 -CHEMBL3265035 -CHEMBL3265036 -CHEMBL3265037 diff --git a/atm/syk/scripts/notes b/atm/syk/scripts/notes deleted file mode 100644 index 1cbb2a8..0000000 --- a/atm/syk/scripts/notes +++ /dev/null @@ -1,8 +0,0 @@ -#makes the list of ligands -/bin/ls -1 > ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list - -#finds the reference atoms -( cd ~/Dropbox/Merck_ATM_validation/cmet/005_atm/free_energy && for i in `cat ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do python ~/Dropbox/Merck_ATM_validation/self-rbfe/scripts/getrefatoms.py $i ; done ) > refatoms.list - -#some ligands do not have a L1.mol2 file -cd ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/002_ffengine/forcefield ; for i in `cat ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do if [ ! -f ${i}/L1.mol2 ] ; then (cd $i && ln -s L2.frcmod L1.frcmod && ln -s L2.mol2 L1.mol2 ) ; fi ; done diff --git a/atm/syk/scripts/notes~ b/atm/syk/scripts/notes~ deleted file mode 100644 index 3e37c2d..0000000 --- a/atm/syk/scripts/notes~ +++ /dev/null @@ -1,3 +0,0 @@ -/bin/ls -1 > /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list -( cd /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/cmet/005_atm/free_energy && for i in `cat /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do python /home/emiliogallicchio35/Dropbox/Merck_ATM_validation/self-rbfe/scripts/getrefatoms.py $i ; done ) > refatoms.list -cd ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/002_ffengine/forcefield ; for i in `cat ~/Dropbox/Merck_ATM_validation/self-rbfe/cmet/scripts/ligands.list` ; do if [ ! -f ${i}/L1.mol2 ] ; then (cd $i && ln -s L2.frcmod L1.frcmod && ln -s L2.mol2 L1.mol2 ) ; fi ; done diff --git a/atm/syk/scripts/prep_template.sh b/atm/syk/scripts/prep_template.sh deleted file mode 100644 index ce2be63..0000000 --- a/atm/syk/scripts/prep_template.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash -# -#SBATCH -J -#SBATCH --partition=gpu -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gpus=1 -#SBATCH --account=TG-MCB150001 -#SBATCH --no-requeue -#SBATCH -t 90:00:00 - - -. ~/miniconda3/bin/activate atm -for pair in ; do - jobname=-$pair - echo "Prepping $jobname" - ( cd ${jobname} && python /rbfe_structprep.py ${jobname}_asyncre.cntl ) || exit 1 -done diff --git a/atm/syk/scripts/refatoms.list b/atm/syk/scripts/refatoms.list deleted file mode 100644 index 8c46762..0000000 --- a/atm/syk/scripts/refatoms.list +++ /dev/null @@ -1,44 +0,0 @@ - CHEMBL3259820 3,11,21 - CHEMBL3264994 37,13,35 - CHEMBL3264995 3,11,21 - CHEMBL3264996 28,19,16 - CHEMBL3264997 3,11,21 - CHEMBL3264998 3,11,21 - CHEMBL3264999 3,11,21 - CHEMBL3265000 3,11,21 - CHEMBL3265001 3,11,21 - CHEMBL3265002 3,11,21 - CHEMBL3265003 3,11,21 - CHEMBL3265004 3,11,21 - CHEMBL3265005 3,11,21 - CHEMBL3265006 21,12,9 - CHEMBL3265008 3,11,22 - CHEMBL3265009 3,11,22 - CHEMBL3265010 3,11,23 - CHEMBL3265011 3,11,17 - CHEMBL3265012 3,11,25 - CHEMBL3265013 3,11,25 - CHEMBL3265014 3,11,26 - CHEMBL3265015 3,11,17 - CHEMBL3265016 3,11,24 - CHEMBL3265017 3,11,24 - CHEMBL3265018 3,11,17 - CHEMBL3265019 3,11,17 - CHEMBL3265020 3,11,24 - CHEMBL3265021 3,11,24 - CHEMBL3265022 3,11,25 - CHEMBL3265023 3,11,25 - CHEMBL3265024 3,11,26 - CHEMBL3265025 3,11,26 - CHEMBL3265026 3,11,25 - CHEMBL3265027 5,11,24 - CHEMBL3265028 4,12,25 - CHEMBL3265029 26,11,24 - CHEMBL3265030-n 30,15,28 - CHEMBL3265031 32,17,30 - CHEMBL3265032 30,15,28 - CHEMBL3265033 9,17,30 - CHEMBL3265034 7,15,28 - CHEMBL3265035 29,14,27 - CHEMBL3265036 8,16,29 - CHEMBL3265037 25,10,23 diff --git a/atm/syk/scripts/run-farm-4gpus-template.sh b/atm/syk/scripts/run-farm-4gpus-template.sh deleted file mode 100644 index a50faeb..0000000 --- a/atm/syk/scripts/run-farm-4gpus-template.sh +++ /dev/null @@ -1,40 +0,0 @@ -#!/bin/bash -# -# Example of a 4-GPU job on the farm that rsync's the job directory to scratch. -# Runs the job from scratch and rsync's back the results when done. -# -# -#SBATCH -J -#SBATCH --partition=farm -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:4 -#SBATCH --cpus-per-task=8 -#SBATCH --no-requeue -#SBATCH -t 30:00:00 - -echo "Running on $(hostname)" -jobname= -. ~/miniconda3/bin/activate atm - -srcdir=/nfs/sheenam-d/self-rbfe/tnks2/complexes -scratchdir=/scratch/${SLURM_JOB_ID} -mkdir -p ${scratchdir} - -rsync --exclude='slurm*.out' -avz ${srcdir}/${jobname} ${scratchdir}/ || exit 1 - -cd ${scratchdir}/${jobname} || exit 1 - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" >> nodefile -echo "localhost,0:1,1,CUDA,,/tmp" >> nodefile -echo "localhost,0:2,1,CUDA,,/tmp" >> nodefile -echo "localhost,0:3,1,CUDA,,/tmp" >> nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl || exit 1 - -cd .. -rsync --exclude='slurm*.out' -avz ${jobname} ${srcdir}/ || exit 1 -#rm -r ${scratchdir} diff --git a/atm/syk/scripts/run_template.sh b/atm/syk/scripts/run_template.sh deleted file mode 100644 index 6c960d4..0000000 --- a/atm/syk/scripts/run_template.sh +++ /dev/null @@ -1,22 +0,0 @@ -#!/bin/bash -# -#SBATCH -J -#SBATCH --partition=lab -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:1 -#SBATCH --cpus-per-task=2 -#SBATCH --no-requeue -#SBATCH -t 100:00:00 - -jobname= - -. ~/miniconda3/bin/activate atm -echo "Running on $(hostname)" - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" > nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl diff --git a/atm/syk/scripts/run_template.sh~ b/atm/syk/scripts/run_template.sh~ deleted file mode 100644 index 01cf267..0000000 --- a/atm/syk/scripts/run_template.sh~ +++ /dev/null @@ -1,23 +0,0 @@ -#!/bin/bash -# -#SBATCH -J -#SBATCH --partition=gpu-shared -#SBATCH --nodes=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --gres=gpu:1 -#SBATCH --cpus-per-task=2 -#SBATCH --account= -#SBATCH --no-requeue -#SBATCH -t 10:00:00 - -jobname= - -. ~/miniconda3/bin/activate atm -echo "Running on $(hostname)" - -if [ ! -f ${jobname}_0.xml ]; then - python /rbfe_structprep.py ${jobname}_asyncre.cntl || exit 1 -fi - -echo "localhost,0:0,1,CUDA,,/tmp" > nodefile -python /rbfe_explicit.py ${jobname}_asyncre.cntl diff --git a/atm/syk/scripts/setup-atm.sh b/atm/syk/scripts/setup-atm.sh deleted file mode 100644 index 5c4c382..0000000 --- a/atm/syk/scripts/setup-atm.sh +++ /dev/null @@ -1,167 +0,0 @@ -#!/bin/bash - -#load settings -work_dir=$(pwd) -scripts_dir=${work_dir}/scripts -. ${scripts_dir}/setup-settings.sh - -cd ${work_dir} || exit 1 - -#process each ligand pair -npairs=${#ligands[@]} -n=$(expr ${#ligands[@]} - 1) -for l in `seq 0 $n` ; do - - #return to main work directory for each ligand pair - cd ${work_dir} || exit 1 - - #ligands in ligand pair - ligpair=${ligands[$l]} - read -ra ligs <<< $ligpair - lig1=${ligs[0]} - lig2=${ligs[1]} - - echo "Processing ligand pair $lig1 $lig2 ..." - - #append to list of ligand pairs - if [ -z "$ligpreppairs" ] ; then - ligpreppairs="${lig1}-${lig2}" - else - ligpreppairs="${ligpreppairs} ${lig1}-${lig2}" - fi - - #creates system in complexes folder - jobname=${receptor}-${lig1}-${lig2} - mkdir -p ${work_dir}/complexes/${jobname} || exit 1 - cd ${work_dir}/complexes/${jobname} || exit 1 - - #creates simulation system - displs="" - for d in ${displacement[@]}; do - displs="$displs $d" - done - echo "Displacement vector: $displs" - - - ( -cat < tleap.cmd - - if [ ! -f ${jobname}.pdb ] ; then - tleap -f tleap.cmd || exit 1 - fi - - #search for the first ligand to find the size of the receptor - namereslig1=$( awk 'f{printf("%.3s", $8);f=0} /@ATOM/{f=1}' ${work_dir}/input/forcefield/${lig1}/L1.mol2 ) || exit 1 - l1=$( awk "\$4 ~ /${namereslig1}/{print \$2}" < ${jobname}.pdb | head -1 ) || exit 1 - lig1start=$(expr $l1 - 1 ) - num_atoms_rcpt=$(expr $l1 - 1 ) - #retrieve number of atoms of the ligands from their mol2 files - num_atoms_lig1=$( awk 'NR==3{print $1}' ${work_dir}/input/forcefield/${lig1}/L1.mol2 ) || exit 1 - num_atoms_lig2=$( awk 'NR==3{print $1}' ${work_dir}/input/forcefield/${lig1}/L1.mol2 ) || exit 1 - lig2start=$( expr $num_atoms_rcpt + $num_atoms_lig1 ) - - #list of ligand atoms (starting from zero) assuming they are listed soon after the receptor - lig1end=$( expr $lig1start + $num_atoms_lig1 - 1 ) - lig1_atoms="" - for i in $( seq $lig1start $lig1end ); do - if [ -z "$lig1_atoms" ] ; then - lig1_atoms=$i - else - lig1_atoms="${lig1_atoms}, $i" - fi - done - lig2end=$( expr $lig2start + $num_atoms_lig2 - 1 ) - lig2_atoms="" - for i in $( seq $lig2start $lig2end ); do - if [ -z "$lig2_atoms" ] ; then - lig2_atoms=$i - else - lig2_atoms="${lig2_atoms}, $i" - fi - done - echo "atoms of $lig1 are $lig1_atoms" - echo "atoms of $lig2 are $lig2_atoms" - - #ligand alignment reference atoms - refpair=${ref_atoms[$l]} - read -ra ref <<< $refpair - ref_atoms1a="${ref[0]}" - ref_atoms2a="${ref[1]}" - #split each list of ref atoms such as 1,2,3 on the commas and shift by 1 - IFS=',' - read -ra ref1 <<< "${ref_atoms1a}" - ref_atoms1="" - ref_atoms1_g="" - for i in ${ref1[@]}; do - #i1=$( expr $i - 1 ) - #reference atoms are already shifted - i1=$( expr $i - 0) - i2=$( expr $i1 + $lig1start ) - if [ -z "$ref_atoms1" ] ; then - ref_atoms1=$i1 - ref_atoms1_g=$i2 - else - ref_atoms1="${ref_atoms1}, $i1" - ref_atoms1_g="${ref_atoms1_g}, $i2" - - fi - done - read -ra ref2 <<< "${ref_atoms2a}" - ref_atoms2="" - for i in ${ref2[@]}; do - #i1=$( expr $i - 1 ) - #reference atoms are already shifted - i1=$( expr $i - 0 ) - i2=$( expr $i1 + $lig2start ) - if [ -z "$ref_atoms2" ] ; then - ref_atoms2=$i1 - ref_atoms2_g=$i2 - else - ref_atoms2="${ref_atoms2}, $i1" - ref_atoms2_g="${ref_atoms2_g}, $i2" - fi - done - unset IFS - echo "the reference alignment atoms (mol indexes) for $lig1 are $ref_atoms1" - echo "the reference alignment atoms (mol indexes) for $lig2 are $ref_atoms2" - echo "the reference alignment atoms (global indexes) for $lig1 are $ref_atoms1_g" - echo "the reference alignment atoms (global indexes) for $lig2 are $ref_atoms2_g" - - #builds mintherm, mdlambda scripts - replstring="s##${jobname}# ; s##${displacement[0]}# ; s##${displacement[1]}# ; s##${displacement[2]}# ; s##${ref_atoms1}# ; s##${ref_atoms2}# ; s##${vsite_rcpt_atoms}# ; s##${restr_atoms}# ; s##${ligresid[0]}# ; s##${ligresid[1]}# ; s##${lig1_atoms}# ; s##${lig2_atoms}# ; s##$lig1_cmatom# ; s##$lig2_cmatom# " - sed "${replstring}" < ${work_dir}/scripts/asyncre_template.cntl > ${jobname}_asyncre.cntl || exit 1 - - #copy runopenmm, nodefile, slurm files, etc - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run_template.sh > ${work_dir}/complexes/${jobname}/run.sh - - cp ${work_dir}/scripts/analyze.sh ${work_dir}/scripts/uwham_analysis.R ${work_dir}/complexes/${jobname}/ - -done - -#prepare prep script -sed "s##${receptor}# ; s##${ligpreppairs}# ; s##${asyncre_dir}#g " < ${work_dir}/scripts/prep_template.sh > ${work_dir}/complexes/prep.sh -#prepare free energy calculation script -sed "s##${receptor}# ; s##${ligpreppairs}# " < ${work_dir}/scripts/free_energies_template.sh > ${work_dir}/complexes/free_energies.sh diff --git a/atm/syk/scripts/setup-atm.sh~ b/atm/syk/scripts/setup-atm.sh~ deleted file mode 100644 index 158b819..0000000 --- a/atm/syk/scripts/setup-atm.sh~ +++ /dev/null @@ -1,213 +0,0 @@ -#!/bin/bash - -#load settings -work_dir=$(pwd) -scripts_dir=${work_dir}/scripts -. ${scripts_dir}/setup-settings.sh - -cd ${work_dir} || exit 1 - - - -#process each ligand pair -npairs=${#ligands[@]} -n=$(expr ${#ligands[@]} - 1) -for l in `seq 0 $n` ; do - - #return to main work directory for each ligand pair - cd ${work_dir} || exit 1 - - #ligands in ligand pair - ligpair=${ligands[$l]} - read -ra ligs <<< $ligpair - lig1=${ligs[0]} - lig2=${ligs[1]} - - echo "Processing ligand pair $lig1 $lig2 ..." - - #append to list of ligand pairs - if [ -z "$ligpreppairs" ] ; then - ligpreppairs="${lig1}-${lig2}" - else - ligpreppairs="${ligpreppairs} ${lig1}-${lig2}" - fi - -#assign GAFF2 parameters to ligands - cd ${work_dir}/ligands || exit 1 - for lig in $lig1 $lig2 ; do - if [ ! -f ${lig}-p.mol2 ] ; then - charge=$( awk 'BEGIN{charge = 0} ; NF == 9 {charge += $9} ; END {if (charge >= 0) {print int(charge + 0.5)} else {print int(charge - 0.5)}}' < ${lig}.mol2 ) || exit 1 - echo "antechamber -pl 15 -fi mol2 -fo mol2 -i ${lig}.mol2 -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} " - antechamber -pl 15 -fi mol2 -fo mol2 -i ${lig}.mol2 -o ${lig}-p.mol2 -c bcc -at gaff2 -nc ${charge} || exit 1 - echo "parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2" - parmchk2 -i ${lig}-p.mol2 -o ${lig}-p.frcmod -f mol2 || exit 1 - fi - done - - #creates system in complexes folder - jobname=${receptor}-${lig1}-${lig2} - mkdir -p ${work_dir}/complexes/${jobname} || exit 1 - cd ${work_dir}/complexes/${jobname} || exit 1 - - #creates simulation system - displs="" - for d in ${displacement[@]}; do - displs="$displs $d" - done - echo "Displacement vector: $displs" - - - ( -cat < tleap.cmd - - if [ ! -f ${jobname}.pdb ] ; then - tleap -f tleap.cmd || exit 1 - fi - #convert list of resids of receptor into Calpha atom indexes - #these atoms are restrained. - #Indexes are shifted by 1 as they are expected to start from 0 in the OpenMM scripts - calpha_atoms=$( awk '/^ATOM/ && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - unset restr_atoms - for i in $calpha_atoms; do - i1=$( expr $i - 1 ) - if [ -z "$restr_atoms" ] ; then - restr_atoms=$i1 - else - restr_atoms="${restr_atoms}, $i1" - fi - done - echo "Indexes of the Calpha atoms:" - echo "$restr_atoms" - - #get the list of receptor atoms that define the centroid of the binding site - calphascm=() - n=0 - for res in ${vsite_rcpt_residues[@]}; do - i=$( awk -v resid=$res '/^ATOM/ && $5 == resid && $3 ~ /^CA$/ {print $2}' ${jobname}.pdb ) || exit 1 - calphascm[$n]=$i - n=$(expr $n + 1) - done - unset vsite_rcpt_atoms - for i in ${calphascm[@]}; do - i1=$( expr $i - 1 ) - if [ -z "$vsite_rcpt_atoms" ] ; then - vsite_rcpt_atoms=$i1 - else - vsite_rcpt_atoms="${vsite_rcpt_atoms}, $i1" - fi - done - echo "Vsite receptor atoms:" - echo "$vsite_rcpt_atoms" - - #search for the first ligand to find the size of the receptor - namereslig1=$( awk 'f{printf("%.3s", $8);f=0} /@ATOM/{f=1}' ${work_dir}/ligands/${lig1}.mol2 ) || exit 1 - l1=$( awk "\$4 ~ /${namereslig1}/{print \$2}" < ${jobname}.pdb | head -1 ) || exit 1 - lig1start=$(expr $l1 - 1 ) - num_atoms_rcpt=$(expr $l1 - 1 ) - #retrieve number of atoms of the ligands from their mol2 files - num_atoms_lig1=$( awk 'NR==3{print $1}' ${work_dir}/ligands/${lig1}.mol2 ) || exit 1 - num_atoms_lig2=$( awk 'NR==3{print $1}' ${work_dir}/ligands/${lig2}.mol2 ) || exit 1 - lig2start=$( expr $num_atoms_rcpt + $num_atoms_lig1 ) - - #list of ligand atoms (starting from zero) assuming they are listed soon after the receptor - lig1end=$( expr $lig1start + $num_atoms_lig1 - 1 ) - lig1_atoms="" - for i in $( seq $lig1start $lig1end ); do - if [ -z "$lig1_atoms" ] ; then - lig1_atoms=$i - else - lig1_atoms="${lig1_atoms}, $i" - fi - done - lig2end=$( expr $lig2start + $num_atoms_lig2 - 1 ) - lig2_atoms="" - for i in $( seq $lig2start $lig2end ); do - if [ -z "$lig2_atoms" ] ; then - lig2_atoms=$i - else - lig2_atoms="${lig2_atoms}, $i" - fi - done - echo "atoms of $lig1 are $lig1_atoms" - echo "atoms of $lig2 are $lig2_atoms" - - #ligand alignment reference atoms - refpair=${ref_atoms[$l]} - read -ra ref <<< $refpair - ref_atoms1a="${ref[0]}" - ref_atoms2a="${ref[1]}" - #split each list of ref atoms such as 1,2,3 on the commas and shift by 1 - IFS=',' - read -ra ref1 <<< "${ref_atoms1a}" - ref_atoms1="" - ref_atoms1_g="" - for i in ${ref1[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig1start ) - if [ -z "$ref_atoms1" ] ; then - ref_atoms1=$i1 - ref_atoms1_g=$i2 - else - ref_atoms1="${ref_atoms1}, $i1" - ref_atoms1_g="${ref_atoms1_g}, $i2" - - fi - done - read -ra ref2 <<< "${ref_atoms2a}" - ref_atoms2="" - for i in ${ref2[@]}; do - i1=$( expr $i - 1 ) - i2=$( expr $i1 + $lig2start ) - if [ -z "$ref_atoms2" ] ; then - ref_atoms2=$i1 - ref_atoms2_g=$i2 - else - ref_atoms2="${ref_atoms2}, $i1" - ref_atoms2_g="${ref_atoms2_g}, $i2" - fi - done - unset IFS - echo "the reference alignment atoms (mol indexes) for $lig1 are $ref_atoms1" - echo "the reference alignment atoms (mol indexes) for $lig2 are $ref_atoms2" - echo "the reference alignment atoms (global indexes) for $lig1 are $ref_atoms1_g" - echo "the reference alignment atoms (global indexes) for $lig2 are $ref_atoms2_g" - - #lig cm atoms (first reference atom) - lig1_cmatom=$( expr ${ref1[0]} - 1 + $lig1start )"," - lig2_cmatom=$( expr ${ref2[0]} - 1 + $lig2start )"," - echo "the CM atom for $lig1 is (global index) $lig1_cmatom" - echo "the CM atom for $lig2 is (global index) $lig2_cmatom" - - #builds mintherm, mdlambda scripts - replstring="s##${jobname}# ; s##${displacement[0]}# ; s##${displacement[1]}# ; s##${displacement[2]}# ; s##${ref_atoms1}# ; s##${ref_atoms2}# ; s##${vsite_rcpt_atoms}# ; s##${restr_atoms}# ; s##${ligresid[0]}# ; s##${ligresid[1]}# ; s##${lig1_atoms}# ; s##${lig2_atoms}# ; s##$lig1_cmatom# ; s##$lig2_cmatom# " - sed "${replstring}" < ${work_dir}/scripts/asyncre_template.cntl > ${jobname}_asyncre.cntl || exit 1 - - #copy runopenmm, nodefile, slurm files, etc - sed "s##${jobname}#g;s##${asyncre_dir}#g" < ${work_dir}/scripts/run_template.sh > ${work_dir}/complexes/${jobname}/run.sh - - cp ${work_dir}/scripts/analyze.sh ${work_dir}/scripts/uwham_analysis.R ${work_dir}/complexes/${jobname}/ - -done - -#prepare prep script -sed "s##${receptor}# ; s##${ligpreppairs}# ; s##${asyncre_dir}#g " < ${work_dir}/scripts/prep_template.sh > ${work_dir}/complexes/prep.sh -#prepare free energy calculation script -sed "s##${receptor}# ; s##${ligpreppairs}# " < ${work_dir}/scripts/free_energies_template.sh > ${work_dir}/complexes/free_energies.sh diff --git a/atm/syk/scripts/setup-settings.sh b/atm/syk/scripts/setup-settings.sh deleted file mode 100644 index 4e88768..0000000 --- a/atm/syk/scripts/setup-settings.sh +++ /dev/null @@ -1,110 +0,0 @@ -#basename for jobs -basename=syk - -#path to ASyncRE -asyncre_dir=~/AToM-OpenMM - -#basename of the receptor pdb file (processed for amber using pdb4amber) -receptor=protein -#number of atoms of the protein receptor not including water - -#basenames of the ligand pairs (.mol2 format expected) -#with their reference alignment atoms - -ligands=( -"CHEMBL3259820 CHEMBL3259820" -"CHEMBL3264994 CHEMBL3264994" -"CHEMBL3264995 CHEMBL3264995" -"CHEMBL3264996 CHEMBL3264996" -"CHEMBL3264997 CHEMBL3264997" -"CHEMBL3264998 CHEMBL3264998" -"CHEMBL3264999 CHEMBL3264999" -"CHEMBL3265000 CHEMBL3265000" -"CHEMBL3265001 CHEMBL3265001" -"CHEMBL3265002 CHEMBL3265002" -"CHEMBL3265003 CHEMBL3265003" -"CHEMBL3265004 CHEMBL3265004" -"CHEMBL3265005 CHEMBL3265005" -"CHEMBL3265006 CHEMBL3265006" -"CHEMBL3265008 CHEMBL3265008" -"CHEMBL3265009 CHEMBL3265009" -"CHEMBL3265010 CHEMBL3265010" -"CHEMBL3265011 CHEMBL3265011" -"CHEMBL3265012 CHEMBL3265012" -"CHEMBL3265013 CHEMBL3265013" -"CHEMBL3265014 CHEMBL3265014" -"CHEMBL3265015 CHEMBL3265015" -"CHEMBL3265016 CHEMBL3265016" -"CHEMBL3265017 CHEMBL3265017" -"CHEMBL3265018 CHEMBL3265018" -"CHEMBL3265019 CHEMBL3265019" -"CHEMBL3265020 CHEMBL3265020" -"CHEMBL3265021 CHEMBL3265021" -"CHEMBL3265022 CHEMBL3265022" -"CHEMBL3265023 CHEMBL3265023" -"CHEMBL3265024 CHEMBL3265024" -"CHEMBL3265025 CHEMBL3265025" -"CHEMBL3265026 CHEMBL3265026" -"CHEMBL3265027 CHEMBL3265027" -"CHEMBL3265028 CHEMBL3265028" -"CHEMBL3265029 CHEMBL3265029" -"CHEMBL3265030-n CHEMBL3265030-n" -"CHEMBL3265031 CHEMBL3265031" -"CHEMBL3265032 CHEMBL3265032" -"CHEMBL3265033 CHEMBL3265033" -"CHEMBL3265034 CHEMBL3265034" -"CHEMBL3265035 CHEMBL3265035" -"CHEMBL3265036 CHEMBL3265036" -"CHEMBL3265037 CHEMBL3265037" -) - -ref_atoms=( -"3,11,21 3,11,21" -"37,13,35 37,13,35" -"3,11,21 3,11,21" -"28,19,16 28,19,16" -"3,11,21 3,11,21" -"3,11,21 3,11,21" -"3,11,21 3,11,21" -"3,11,21 3,11,21" -"3,11,21 3,11,21" -"3,11,21 3,11,21" -"3,11,21 3,11,21" -"3,11,21 3,11,21" -"3,11,21 3,11,21" -"21,12,9 21,12,9 " -"3,11,22 3,11,22 " -"3,11,22 3,11,22 " -"3,11,23 3,11,23 " -"3,11,17 3,11,17 " -"3,11,25 3,11,25 " -"3,11,25 3,11,25 " -"3,11,26 3,11,26 " -"3,11,17 3,11,17 " -"3,11,24 3,11,24 " -"3,11,24 3,11,24 " -"3,11,17 3,11,17 " -"3,11,17 3,11,17 " -"3,11,24 3,11,24 " -"3,11,24 3,11,24 " -"3,11,25 3,11,25 " -"3,11,25 3,11,25 " -"3,11,26 3,11,26 " -"3,11,26 3,11,26 " -"3,11,25 3,11,25 " -"5,11,24 5,11,24 " -"4,12,25 4,12,25 " -"26,11,24 26,11,24 " -"30,15,28 30,15,28 " -"32,17,30 32,17,30 " -"30,15,28 30,15,28 " -"9,17,30 9,17,30 " -"7,15,28 7,15,28 " -"29,14,27 29,14,27 " -"8,16,29 8,16,29 " -"25,10,23 25,10,23 " -) - -#displacement vector -displacement=("1.12, 2.88, 57.36" ) - diff --git a/atm/syk/scripts/setup-settings.sh~ b/atm/syk/scripts/setup-settings.sh~ deleted file mode 100644 index 9b67750..0000000 --- a/atm/syk/scripts/setup-settings.sh~ +++ /dev/null @@ -1,77 +0,0 @@ -#basename for jobs -basename=cmet - -#path to ASyncRE -asyncre_dir=~/AToM-OpenMM - -#basename of the receptor pdb file (processed for amber using pdb4amber) -receptor=protein -#number of atoms of the protein receptor not including water - -#basenames of the ligand pairs (.mol2 format expected) -#with their reference alignment atoms - - - - -ligands=( "CHEMBL3402741-400 CHEMBL3402741-400" - "CHEMBL3402756-2.7 CHEMBL3402756-2.7" - "CHEMBL3402763-90 CHEMBL3402763-90" - "CHEMBL3402764-90 CHEMBL3402764-90" - "CHEMBL3402742-23 CHEMBL3402742-23" - "CHEMBL3402743-42 CHEMBL3402743-42" - "CHEMBL3402758-10 CHEMBL3402758-10" - "CHEMBL3402760-1 CHEMBL3402760-1" - "CHEMBL3402762-1 CHEMBL3402762-1" - "CHEMBL3402744-300 CHEMBL3402744-300" - "CHEMBL3402745-200 CHEMBL3402745-200" - "CHEMBL3402752-30000 CHEMBL3402752-30000" - "CHEMBL3402757-6.5 CHEMBL3402757-6.5" - "CHEMBL3402748-5300 CHEMBL3402748-5300" - "CHEMBL3402747-3400 CHEMBL3402747-3400" - "CHEMBL3402749-500 CHEMBL3402749-500" - "CHEMBL3402751-2100 CHEMBL3402751-2100" - "CHEMBL3402755-4200 CHEMBL3402755-4200" - "CHEMBL3402750-400 CHEMBL3402750-400" - "CHEMBL3402754-40 CHEMBL3402754-40" - "CHEMBL3402753-200 CHEMBL3402753-200" - "CHEMBL3402761-1 CHEMBL3402761-1" - "CHEMBL3402759-5.7 CHEMBL3402759-5.7" - "CHEMBL3402765-11-charged-pKa-8.1 CHEMBL3402765-11-charged-pKa-8.1" - ) - - - -ref_atoms=("23,26,18 23,26,18" - "24,27,19 24,27,19" - "23,26,18 23,26,18" - "21,24,16 21,24,16" - "21,24,16 21,24,16" - "21,24,16 21,24,16" - "24,27,19 24,27,19" - "24,27,19 24,27,19" - "24,27,19 24,27,19" - "16,19,11 16,19,11" - "17,20,12 17,20,12" - "17,20,12 17,20,12" - "24,27,19 24,27,19" - "16,19,11 16,19,11" - "17,20,12 17,20,12" - "17,20,12 17,20,12" - "17,20,12 17,20,12" - "18,21,13 18,21,13" - "17,20,12 17,20,12" - "18,21,13 18,21,13" - "18,21,13 18,21,13" - "3,30,8 3,30,8" - "34,7,12 34,7,12" - "34,7,12 34,7,12") - - -#displacement vector -displacement=("-20.0" "0.0" "-20.0") - -#residue ids of the receptor that define the center of the binding site -#IMP::::::::::: same as what Meastro shows, setup-settings will do the math -vsite_rcpt_residues=( 347 366 708 1467 1494 1500 1521 1538 1560 1577 1584 2303 2327 2525 2535 2594 2657 2678 ) - diff --git a/atm/syk/scripts/uwham_analysis.R b/atm/syk/scripts/uwham_analysis.R deleted file mode 100644 index 4aea0b4..0000000 --- a/atm/syk/scripts/uwham_analysis.R +++ /dev/null @@ -1,382 +0,0 @@ -# cat r*/*.out > data -# R CMD BATCH uwham_analysis.R - -#.libPaths("/home/emilio/R/x86_64-pc-linux-gnu-library/3.0/") -library("UWHAM") - -bias.fcn <- function(epert, lam1, lam2, alpha, u0, w0){ -# This is for the bias ilogistic potential -# (lambda2-lambda1) ln[1+exp(-alpha (u-u0))]/alpha + lambda2 u + w0 - ebias1 <- 0*epert - if (alpha > 0) { - ee <- 1 + exp(-alpha*(epert-u0)) - ebias1 <- (lam2 - lam1)*log(ee)/alpha - } - ebias1 + lam2*epert + w0 -} - -dbias.fcn <- function(epert, lam1, lam2, alpha, u0, w0){ -# This is the derivative of the bias ilogistic potential -# (lambda2-lambda1)/(1+exp(-alpha (u-u0))) + lambda2 - ee <- 1. + exp(-alpha*(epert-u0)) - (lam2 - lam1)/ee + lam1 -} - - -npot.fcn <- function(e0,epert, bet, lam1, lam2, alpha, u0, w0){ -# This is the negative reduced energy -# -beta*(U0+bias) - -bet*(e0 + bias.fcn(epert, lam1, lam2, alpha, u0, w0)) -} - -uwham.r <- function(label,logQ,ufactormax,ufactormin=1){ - n <- dim(logQ)[1] - m <- dim(logQ)[2] - iniz <- array(0,dim=m) - uf <- ufactormax - while(uf >= ufactormin & uf >= 1){ - mask <- seq(1,n,trunc(uf)) - out <- uwham(label=label[mask], logQ=neg.pot[mask,],init=iniz) - show(uf) - iniz <- out$ze - uf <- uf/2 - } - out$mask <- mask - out -} - -histw <- -function (x, w, xaxis, xmin, xmax, ymax, bar = TRUE, add = FALSE, - col = "black", dens = TRUE) -{ - nbin <- length(xaxis) - xbin <- cut(x, breaks = xaxis, include.lowest = T, labels = 1:(nbin - 1)) - y <- tapply(w, xbin, sum) - y[is.na(y)] <- 0 - y <- y/sum(w) - if (dens) - y <- y/(xaxis[-1] - xaxis[-nbin]) - if (!add) { - plot.new() - plot.window(xlim = c(xmin, xmax), ylim = c(0, ymax)) - axis(1, pos = 0) - axis(2, pos = xmin) - } - if (bar == 1) { - rect(xaxis[-nbin], 0, xaxis[-1], y) - } - else { - xval <- as.vector(rbind(xaxis[-nbin], xaxis[-1])) - yval <- as.vector(rbind(y, y)) - lines(c(min(xmin, xaxis[1]), xval, max(xmax, xaxis[length(xaxis)])), - c(0, yval, 0), lty = "11", lwd = 2, col = col) - } - invisible() - list(y = y, breaks = xaxis) -} - -gappenalty <- function ( pertE, threshold) { - #detect gaps in perturbation energy distribution - #and returns an error penalty - badcount = 0 - lowcountfactor = 0.1 #10% of expected value if uniform distribution - - penalty = 0 - badgap = FALSE - lowgap = FALSE - umax <- max(pertE) - umin <- min(pertE) - nbins <- ceiling((umax-umin)/threshold) - br <- umin + threshold*(0:nbins) - lowcount = lowcountfactor*length(pertE)/nbins - hs <- hist(data1$pertE,plot=FALSE,breaks=br); - cc <- hs$counts[2:(nbins-1)] #remove edges - bad <- (cc <= badcount) - #finds two or more consecutive bad occupancy bins - it <- match(TRUE, bad) - if (! is.na(it) && it+1 <= length(cc)){ - if ( bad[it+1] ) { - badgap = TRUE - } - } - #finds two or more consecutive low occupancy bins - low <- (cc <= lowcount) - it <- match(TRUE, low) - if (! is.na(it) && it+1 <= length(cc)){ - if ( low[it+1] ) { - lowgap = TRUE - } - } - - if ( badgap ) { - penalty <- threshold - }else{ - if(lowgap){ - penalty <- 0.1*threshold - } - } - penalty -} - -intpenalty <- function ( dg1, dg2, threshold, factor) { - max(0, factor*( max(dg1,dg2)-threshold )) -} - -args <- commandArgs(trailingOnly = F) -jobname <- sub("-","",args[length(args)-2]) -mintimeid <- strtoi(sub("-","",args[length(args)-1])) -maxtimeid <- strtoi(sub("-","",args[length(args) ])) - -mintimeid -maxtimeid - -#define states -tempt <- c( 300 ) -bet <- 1.0/(0.001986209*tempt) -directn <-c( 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1 ) -intermd <-c( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ) -lambda1 <-c(0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 ) -lambda2 <-c(0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00 ) -alpha <-c(0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10 ) -u0 <-c(110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110. ) -w0 <-c(0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 ) - -nstates <- length(lambda1) -leg1istate <- which(intermd==1)[1] -leg2istate <- which(intermd==1)[2] - -colnames <- c("stateid", "temperature", "direction", "lambda1", "lambda2", "alpha", "u0", "w0", "potE", "pertE") -datafiles <- sprintf("r%d/%s.out",seq(0,length(lambda1)-1),jobname) -nfiles <- length(datafiles) -data <- read.table(datafiles[1]) -colnames(data) <- colnames -data$timeid <- 1:length(data$stateid) -for ( i in 2:nfiles) { - t <- read.table(datafiles[i]) - colnames(t) <- colnames - t$timeid <- 1:length(t$stateid) - data <- rbind(data,t) -} -data$bet <- 1.0/(0.001986209*data$temperature) -nsamples <- length(data$stateid) -samplesperreplica <- as.integer(nsamples/nstates) - - -#LEG1 - -data1 <- subset(data, stateid <= leg1istate - 1 & timeid >= mintimeid & timeid <= maxtimeid ) -mtempt <- length(bet) -leg1stateids <- 1:leg1istate -leg1stateids -mlam <- length(leg1stateids) -mlam -m <- mlam*mtempt -N <- length(data1$stateid) - -#extract U0 values as U-bias -#this is relevant only if the states are at different temperatures -e0 <- data1$potE -for (i in 1:N) { - e0[i] <- e0[i] - bias.fcn(data1$pertE[i],data1$lambda1[i],data1$lambda2[i],data1$alpha[i],data1$u0[i],data1$w0[i]) -} - -neg.pot <- matrix(0, N,m) -sid <- 1 -# note the order of (be,te) -for (be in leg1stateids ) { - for (te in 1:mtempt) { - neg.pot[,sid] <- npot.fcn(e0=e0,data1$pertE,bet[te],lambda1[be],lambda2[be],alpha[be],u0[be],w0[be]) - sid <- sid + 1 - } -} - -#the alchemical state indexes start with 0, UWHAM's state labels start with 1 -statelabels <- data1$stateid + 1 - -#runs UWHAM -out <- uwham.r(label=statelabels, logQ=neg.pot,ufactormax=1,ufactormin=1) -ze <- matrix(out$ze, nrow=mtempt, ncol=mlam) -dgprofile1 <- -ze/bet -dgprofile1 -ve <- matrix(out$ve, nrow=mtempt, ncol=mlam) -ddgprofile1 <- sqrt(ve)/bet -ddgprofile1 - -dgbind1 <- (-ze[,mlam]/bet[]) - (-ze[,1]/bet[]) -ddgbind1 <- sqrt(ve[,mlam]+ve[,1])/bet - -#detect gap in perturbation energy distribution -threshold <- nstates/bet #something like kT/DeltaLambda -ddgbind1 <- ddgbind1 -pnltygap1 <- gappenalty(data1$pertE, threshold) - -dgbind1 -ddgbind1 -pnltygap1 - - -#estimate p0(u) lambda0 for leg 1 -#uses a gaussian kernel estimator for each sample: g(u-uj) -#p0(u) = sum_j W0(j) g(u-uj) -#dp0(u)/du = (-1/sigma^2) sum_j W0(j) (u-uj) g(u-uj) -#and lambda0(u) = kbT d ln p0(u)/du = kbT (dp0(u)/du)/(p0(u)) -ux <- seq(from = -20, to = 180, by = 5) -sigma <- 3.0 -norm <- 1./sqrt(2.*pi*sigma**2) -sigma2 <- sigma**2 -gg <- function(x, y, norm, s2){ norm*exp(-(x-y)**2/(2.*s2)) } -#matrix of M rows (u grid points) and N columns (samples) -gm <- outer(ux, data1$pertE, FUN = gg, norm, sigma2) -#this gives a column vector of p0(u) values for each u grid point -p0 <- gm %*% (out$W[,1]/N) -#do the same for derivative -ggd <- function(x, y, norm, s2){ ((y-x)/s2)*norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = ggd, norm, sigma2) -dp0 <- gm %*% (out$W[,1]/N) -plot(ux, log(p0), type = "l", xlab = "u [kcal/mol]", ylab="log(p0(u))") -plot(ux, (dp0/p0)/bet, type="l", xlab = "u [kcal/mol]", ylab="lmbf(u) = kT*dlog(p0)/du") -for ( i in leg1stateids ) { - dbf <- dbias.fcn(ux, lambda1[i], lambda2[i], alpha[i], u0[i], w0[i]) - lines(ux, dbf) -} - -#get plain be histograms at first temperature -umin <- min(data1$pertE) -umax <- max(data1$pertE) -hs <- hist(data1$pertE[ data1$stateid == mlam-1 ],plot=FALSE,breaks=10); -pmax = 1.2*max(hs$density) -plot(hs$mids,hs$density,type="l",xlim=c(umin,umax),ylim=c(0,pmax), xlab="u [kcal/mol]", ylab = "p_lambda(u) [kcal/mol]^-1"); -for ( i in 1:mlam ){ - hs <- hist(data1$pertE[ data1$stateid == i-1 ],plot=FALSE,breaks=10); - lines(hs$mids,hs$density); - outp <- cbind(hs$mids,hs$density); - write(t(outp),file=sprintf("p-%d.dat",i-1),ncol=2) -} - - - - -#LEG2 - -data1 <- subset(data, stateid >= leg2istate - 1 & timeid >= mintimeid & timeid <= maxtimeid ) -mtempt <- length(bet) -leg2stateids <- seq(from=nstates, to=leg2istate, by=-1) -leg2stateids -mlam <- length(leg2stateids ) -mlam -m <- mlam*mtempt -N <- length(data1$stateid) - -#extract U0 values as U-bias -#this is relevant only if the states are at different temperatures -e0 <- data1$potE -for (i in 1:N) { - e0[i] <- e0[i] - bias.fcn(data1$pertE[i],data1$lambda1[i],data1$lambda2[i],data1$alpha[i],data1$u0[i],data1$w0[i]) -} - -neg.pot <- matrix(0, N,m) -sid <- 1 -# note the order of (be,te) -for (be in leg2stateids ) { - for (te in 1:mtempt) { - neg.pot[,sid] <- npot.fcn(e0=e0,data1$pertE,bet[te],lambda1[be],lambda2[be],alpha[be],u0[be],w0[be]) - sid <- sid + 1 - } -} - -#the alchemical state indexes in leg2 run backward -statelabels <- nstates - data1$stateid - -#runs UWHAM -out <- uwham.r(label=statelabels, logQ=neg.pot,ufactormax=1,ufactormin=1) -ze <- matrix(out$ze, nrow=mtempt, ncol=mlam) -dgprofile2 <- -ze/bet -dgprofile2 -ve <- matrix(out$ve, nrow=mtempt, ncol=mlam) -ddgprofile2 <- sqrt(ve)/bet -ddgprofile2 - -dgbind2 <- (-ze[,mlam]/bet[]) - (-ze[,1]/bet[]) -ddgbind2 <- sqrt(ve[,mlam]+ve[,1])/bet - -#detect gap in perturbation energy distribution -threshold <- nstates/bet #something like kT/DeltaLambda -ddgbind2 <- ddgbind2 -pnltygap2 <- gappenalty(data1$pertE, threshold) - -dgbind2 -ddgbind2 -pnltygap2 - - -#estimate p0(u) lambda0 for leg 2 -ux <- seq(from = -20, to = 180, by = 5) -sigma <- 3.0 -norm <- 1./sqrt(2.*pi*sigma**2) -sigma2 <- sigma**2 -gg <- function(x, y, norm, s2){ norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = gg, norm, sigma2) -p0 <- gm %*% (out$W[,1]/N) -ggd <- function(x, y, norm, s2){ ((y-x)/s2)*norm*exp(-(x-y)**2/(2.*s2)) } -gm <- outer(ux, data1$pertE, FUN = ggd, norm, sigma2) -dp0 <- gm %*% (out$W[,1]/N) -plot(ux, log(p0), type = "l", xlab = "u [kcal/mol]", ylab="log(p0(u))") -plot(ux, (dp0/p0)/bet, type="l", xlab = "u [kcal/mol]", ylab="lmbf(u) = kT*dlog(p0)/du") -for ( i in leg2stateids ) { - dbf <- dbias.fcn(ux, lambda1[i], lambda2[i], alpha[i], u0[i], w0[i]) - lines(ux, dbf) -} - - - - - -#free energy difference -dgb <- dgbind1 - dgbind2 -ddgbind1 <- ddgbind1 + pnltygap1 -ddgbind2 <- ddgbind2 + pnltygap2 -ddgb <- sqrt(ddgbind2*ddgbind2 + ddgbind1*ddgbind1) -#apply penalty for large alchemical intermediate free energy. 0.1 kcal/mol -#additional error estimate for each kcal/mol beyond 30 kcal/mol -pnltyint <- intpenalty(dgbind1, dgbind2, 30.0, 0.1) -ddgb <- ddgb + pnltyint -maxsamples <- min(maxtimeid, samplesperreplica) -result <- sprintf("DDGb = %f +- %f range %d %d maxDGint %f penaltyoverlap %f penaltyintermediate %f", dgb, min(5.0,ddgb), mintimeid, maxsamples, max(dgbind1, dgbind2), max(pnltygap1,pnltygap2), pnltyint) -write(result, "") -#noquote(result) - -#get plain be histograms at first temperature -umin <- min(data1$pertE) -umax <- max(data1$pertE) -hs <- hist(data1$pertE[ data1$stateid == leg2istate - 1 ],plot=FALSE,breaks=10); -pmax = 1.2*max(hs$density) -plot(hs$mids,hs$density,type="l",xlim=c(umin,umax),ylim=c(0,pmax), xlab="u [kcal/mol]", ylab = "p_lambda(u) [kcal/mol]^-1"); -for ( i in nstates:leg2istate ){ - hs <- hist(data1$pertE[ data1$stateid == i-1 ],plot=FALSE,breaks=10); - lines(hs$mids,hs$density); - outp <- cbind(hs$mids,hs$density); - write(t(outp),file=sprintf("p-%d.dat",i-1),ncol=2) -} - - -#plot free energy profile -ns1 <- length(leg1stateids) -ns2 <- length(leg2stateids) -ns <- ns1 + ns2 -off <- dgb -#wf1 and wf2 are Wlambda(0) values to remove the artificial non-monotonic -#behavior that cancels out when the two legs are subtracted -wf1 <- dgprofile1 -for ( i in leg1stateids ){ - wf1[i] <- bias.fcn(0., lambda1[i], lambda2[i], alpha[i], u0[i], w0[i]) -} -wf2 <- dgprofile2 -for ( i in 1:ns2 ){ - j <- ns1 + i - wf2[i] <- bias.fcn(0., lambda1[j], lambda2[j], alpha[j], u0[j], w0[j]) -} -g <- c( dgprofile1-wf1, dgprofile2[(ns2-1):1]-wf2[(ns2-1):1]+off) -lmbd <- seq(from = 0., to = 1., length.out = ns1 + ns2 - 1) -plot(lmbd, g, type="l", xlab="lambda", ylab="DDGb(lambda) [kcal/mol]") -outp <- cbind(lmbd,g); -write(t(outp),file="dglambda.dat",ncol=2)